Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2541211.cx1/Gau-21410.inp -scrdir=/tmp/pbs.2541211.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 21411. 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 8-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_peticyclo_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 Fri May 8 10:25:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. --------------------------------------------------- le bicyclo -2 carbone por avoir un cycle plus tendu --------------------------------------------------- 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 -2.93762 -0.14809 0.24 L H 32 0. 0. H 0 -3.29018 -0.16023 1.25017 L H 0 -3.69629 -0.57363 -0.38309 L C 0 -2.54033 1.26224 -0.23472 L H 0 -2.50154 1.30252 -1.30326 L H 0 -3.22069 2.01344 0.10834 L C 0 -1.08912 1.38432 0.27536 L H 0 -0.57107 0.55952 -0.16762 L H 0 -1.06606 1.31024 1.34255 L C 0 -0.33063 2.66383 -0.13435 L H 0 -0.63715 3.48878 0.47426 L H 0 -0.49414 2.91758 -1.16088 L C 0 1.15877 2.26931 0.04358 L H 0 1.82798 3.09251 -0.09569 L H 0 1.30197 1.87387 1.02746 L C 0 1.39794 1.19154 -1.06286 L H 0 0.5939 0.48714 -1.01555 L H 0 1.39653 1.69561 -2.00669 L C 0 2.70137 0.35893 -0.9236 L H 0 2.75829 -0.3136 -1.75388 L H 0 3.5829 0.96516 -0.90702 L C 0 2.54414 -0.43849 0.36873 L H 25 0. 0. H 0 3.2679 -1.22252 0.44857 L H 0 2.64853 0.21213 1.21175 L C 0 1.09858 -0.94733 0.32061 H C 0 0.47159 -1.33027 -0.88727 H C 0 0.37833 -0.95135 1.49843 H C 0 -0.93517 -1.29471 -0.93792 H H 0 1.04743 -1.6091 -1.74492 H C 0 -0.95524 -0.87356 1.42072 H H 0 0.87297 -0.97615 2.44691 H C 0 -1.57365 -0.8298 0.21146 H H 0 -1.47768 -1.56781 -1.81883 H H 0 -1.53582 -0.81195 2.3174 H NAtoms= 34 NQM= 34 NQMF= 0 NMic= 0 NMicF= 0 NTot= 34. 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 12 12 12 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 1 1 0 0 0 0 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= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri May 8 10:25:46 2009, MaxMem= 157286400 cpu: 0.1 (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) 1.5402 estimate D2E/DX2 ! ! R4 R(1,32) 1.5251 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) 1.5431 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) 1.5428 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) 1.551 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) 1.563 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) 1.5529 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) 1.5267 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) 1.5333 estimate D2E/DX2 ! ! R26 R(25,26) 1.4138 estimate D2E/DX2 ! ! R27 R(25,27) 1.3806 estimate D2E/DX2 ! ! R28 R(26,28) 1.4081 estimate D2E/DX2 ! ! R29 R(26,29) 1.07 estimate D2E/DX2 ! ! R30 R(27,30) 1.3381 estimate D2E/DX2 ! ! R31 R(27,31) 1.07 estimate D2E/DX2 ! ! R32 R(28,32) 1.3946 estimate D2E/DX2 ! ! R33 R(28,33) 1.07 estimate D2E/DX2 ! ! R34 R(30,32) 1.3589 estimate D2E/DX2 ! ! R35 R(30,34) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.1578 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.729 estimate D2E/DX2 ! ! A3 A(2,1,32) 107.8951 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.5662 estimate D2E/DX2 ! ! A5 A(3,1,32) 116.4524 estimate D2E/DX2 ! ! A6 A(4,1,32) 99.9524 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.5867 estimate D2E/DX2 ! ! A8 A(1,4,6) 112.3347 estimate D2E/DX2 ! ! A9 A(1,4,7) 102.3072 estimate D2E/DX2 ! ! A10 A(5,4,6) 108.4693 estimate D2E/DX2 ! ! A11 A(5,4,7) 107.0402 estimate D2E/DX2 ! ! A12 A(6,4,7) 115.879 estimate D2E/DX2 ! ! A13 A(4,7,8) 104.9213 estimate D2E/DX2 ! ! A14 A(4,7,9) 110.1499 estimate D2E/DX2 ! ! A15 A(4,7,10) 116.1154 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.4331 estimate D2E/DX2 ! ! A17 A(8,7,10) 106.9369 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.1606 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.3355 estimate D2E/DX2 ! ! A20 A(7,10,12) 112.106 estimate D2E/DX2 ! ! A21 A(7,10,13) 103.337 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.6069 estimate D2E/DX2 ! ! A23 A(11,10,13) 113.9504 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.4891 estimate D2E/DX2 ! ! A25 A(10,13,14) 112.9523 estimate D2E/DX2 ! ! A26 A(10,13,15) 109.1476 estimate D2E/DX2 ! ! A27 A(10,13,16) 103.953 estimate D2E/DX2 ! ! A28 A(14,13,15) 108.6813 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.0392 estimate D2E/DX2 ! ! A30 A(15,13,16) 112.0619 estimate D2E/DX2 ! ! A31 A(13,16,17) 107.9185 estimate D2E/DX2 ! ! A32 A(13,16,18) 107.4207 estimate D2E/DX2 ! ! A33 A(13,16,19) 115.7634 estimate D2E/DX2 ! ! A34 A(17,16,18) 110.3736 estimate D2E/DX2 ! ! A35 A(17,16,19) 105.8892 estimate D2E/DX2 ! ! A36 A(18,16,19) 109.4378 estimate D2E/DX2 ! ! A37 A(16,19,20) 108.1831 estimate D2E/DX2 ! ! A38 A(16,19,21) 112.8994 estimate D2E/DX2 ! ! A39 A(16,19,22) 105.636 estimate D2E/DX2 ! ! A40 A(20,19,21) 108.9231 estimate D2E/DX2 ! ! A41 A(20,19,22) 109.5143 estimate D2E/DX2 ! ! A42 A(21,19,22) 111.5721 estimate D2E/DX2 ! ! A43 A(19,22,23) 112.1008 estimate D2E/DX2 ! ! A44 A(19,22,24) 109.8335 estimate D2E/DX2 ! ! A45 A(19,22,25) 104.1155 estimate D2E/DX2 ! ! A46 A(23,22,24) 108.7094 estimate D2E/DX2 ! ! A47 A(23,22,25) 113.3839 estimate D2E/DX2 ! ! A48 A(24,22,25) 108.5716 estimate D2E/DX2 ! ! A49 A(22,25,26) 122.3322 estimate D2E/DX2 ! ! A50 A(22,25,27) 117.7784 estimate D2E/DX2 ! ! A51 A(26,25,27) 119.7837 estimate D2E/DX2 ! ! A52 A(25,26,28) 117.8371 estimate D2E/DX2 ! ! A53 A(25,26,29) 121.1125 estimate D2E/DX2 ! ! A54 A(28,26,29) 121.024 estimate D2E/DX2 ! ! A55 A(25,27,30) 118.0486 estimate D2E/DX2 ! ! A56 A(25,27,31) 121.0067 estimate D2E/DX2 ! ! A57 A(30,27,31) 120.8998 estimate D2E/DX2 ! ! A58 A(26,28,32) 115.8588 estimate D2E/DX2 ! ! A59 A(26,28,33) 121.9851 estimate D2E/DX2 ! ! A60 A(32,28,33) 122.1058 estimate D2E/DX2 ! ! A61 A(27,30,32) 120.47 estimate D2E/DX2 ! ! A62 A(27,30,34) 119.6988 estimate D2E/DX2 ! ! A63 A(32,30,34) 119.7986 estimate D2E/DX2 ! ! A64 A(1,32,28) 125.0218 estimate D2E/DX2 ! ! A65 A(1,32,30) 113.8747 estimate D2E/DX2 ! ! A66 A(28,32,30) 120.9524 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -161.6025 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -40.259 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 84.6729 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -39.6728 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 81.6708 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -153.3974 estimate D2E/DX2 ! ! D7 D(32,1,4,5) 84.0833 estimate D2E/DX2 ! ! D8 D(32,1,4,6) -154.5732 estimate D2E/DX2 ! ! D9 D(32,1,4,7) -29.6413 estimate D2E/DX2 ! ! D10 D(2,1,32,28) 163.9187 estimate D2E/DX2 ! ! D11 D(2,1,32,30) -20.5344 estimate D2E/DX2 ! ! D12 D(3,1,32,28) 42.1543 estimate D2E/DX2 ! ! D13 D(3,1,32,30) -142.2989 estimate D2E/DX2 ! ! D14 D(4,1,32,28) -78.1198 estimate D2E/DX2 ! ! D15 D(4,1,32,30) 97.427 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 57.4293 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -61.4281 estimate D2E/DX2 ! ! D18 D(1,4,7,10) 175.23 estimate D2E/DX2 ! ! D19 D(5,4,7,8) -58.8846 estimate D2E/DX2 ! ! D20 D(5,4,7,9) -177.742 estimate D2E/DX2 ! ! D21 D(5,4,7,10) 58.9161 estimate D2E/DX2 ! ! D22 D(6,4,7,8) 179.9867 estimate D2E/DX2 ! ! D23 D(6,4,7,9) 61.1293 estimate D2E/DX2 ! ! D24 D(6,4,7,10) -62.2126 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 78.1177 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -43.0684 estimate D2E/DX2 ! ! D27 D(4,7,10,13) -159.6881 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -165.1991 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 73.6149 estimate D2E/DX2 ! ! D30 D(8,7,10,13) -43.0048 estimate D2E/DX2 ! ! D31 D(9,7,10,11) -46.2543 estimate D2E/DX2 ! ! D32 D(9,7,10,12) -167.4403 estimate D2E/DX2 ! ! D33 D(9,7,10,13) 75.9399 estimate D2E/DX2 ! ! D34 D(7,10,13,14) -173.4378 estimate D2E/DX2 ! ! D35 D(7,10,13,15) -52.4234 estimate D2E/DX2 ! ! D36 D(7,10,13,16) 67.3098 estimate D2E/DX2 ! ! D37 D(11,10,13,14) -53.6953 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 67.3192 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -172.9476 estimate D2E/DX2 ! ! D40 D(12,10,13,14) 67.4137 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -171.5718 estimate D2E/DX2 ! ! D42 D(12,10,13,16) -51.8386 estimate D2E/DX2 ! ! D43 D(10,13,16,17) -47.5508 estimate D2E/DX2 ! ! D44 D(10,13,16,18) 71.4576 estimate D2E/DX2 ! ! D45 D(10,13,16,19) -165.946 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -168.7716 estimate D2E/DX2 ! ! D47 D(14,13,16,18) -49.7633 estimate D2E/DX2 ! ! D48 D(14,13,16,19) 72.8331 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 70.1836 estimate D2E/DX2 ! ! D50 D(15,13,16,18) -170.808 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -48.2116 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -178.2017 estimate D2E/DX2 ! ! D53 D(13,16,19,21) -57.5853 estimate D2E/DX2 ! ! D54 D(13,16,19,22) 64.602 estimate D2E/DX2 ! ! D55 D(17,16,19,20) 62.2882 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -177.0954 estimate D2E/DX2 ! ! D57 D(17,16,19,22) -54.9081 estimate D2E/DX2 ! ! D58 D(18,16,19,20) -56.6785 estimate D2E/DX2 ! ! D59 D(18,16,19,21) 63.9379 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -173.8749 estimate D2E/DX2 ! ! D61 D(16,19,22,23) 166.041 estimate D2E/DX2 ! ! D62 D(16,19,22,24) -72.9949 estimate D2E/DX2 ! ! D63 D(16,19,22,25) 43.0972 estimate D2E/DX2 ! ! D64 D(20,19,22,23) 49.7465 estimate D2E/DX2 ! ! D65 D(20,19,22,24) 170.7106 estimate D2E/DX2 ! ! D66 D(20,19,22,25) -73.1973 estimate D2E/DX2 ! ! D67 D(21,19,22,23) -70.9236 estimate D2E/DX2 ! ! D68 D(21,19,22,24) 50.0405 estimate D2E/DX2 ! ! D69 D(21,19,22,25) 166.1326 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 35.5748 estimate D2E/DX2 ! ! D71 D(19,22,25,27) -140.6761 estimate D2E/DX2 ! ! D72 D(23,22,25,26) -86.5254 estimate D2E/DX2 ! ! D73 D(23,22,25,27) 97.2236 estimate D2E/DX2 ! ! D74 D(24,22,25,26) 152.5472 estimate D2E/DX2 ! ! D75 D(24,22,25,27) -23.7038 estimate D2E/DX2 ! ! D76 D(22,25,26,28) -156.4399 estimate D2E/DX2 ! ! D77 D(22,25,26,29) 21.708 estimate D2E/DX2 ! ! D78 D(27,25,26,28) 19.7381 estimate D2E/DX2 ! ! D79 D(27,25,26,29) -162.114 estimate D2E/DX2 ! ! D80 D(22,25,27,30) 154.1985 estimate D2E/DX2 ! ! D81 D(22,25,27,31) -23.3849 estimate D2E/DX2 ! ! D82 D(26,25,27,30) -22.1517 estimate D2E/DX2 ! ! D83 D(26,25,27,31) 160.265 estimate D2E/DX2 ! ! D84 D(25,26,28,32) 2.3501 estimate D2E/DX2 ! ! D85 D(25,26,28,33) 179.8209 estimate D2E/DX2 ! ! D86 D(29,26,28,32) -175.7995 estimate D2E/DX2 ! ! D87 D(29,26,28,33) 1.6713 estimate D2E/DX2 ! ! D88 D(25,27,30,32) 1.786 estimate D2E/DX2 ! ! D89 D(25,27,30,34) -176.131 estimate D2E/DX2 ! ! D90 D(31,27,30,32) 179.372 estimate D2E/DX2 ! ! D91 D(31,27,30,34) 1.4551 estimate D2E/DX2 ! ! D92 D(26,28,32,1) 152.5206 estimate D2E/DX2 ! ! D93 D(26,28,32,30) -22.7305 estimate D2E/DX2 ! ! D94 D(33,28,32,1) -24.9469 estimate D2E/DX2 ! ! D95 D(33,28,32,30) 159.802 estimate D2E/DX2 ! ! D96 D(27,30,32,1) -154.4348 estimate D2E/DX2 ! ! D97 D(27,30,32,28) 21.3132 estimate D2E/DX2 ! ! D98 D(34,30,32,1) 23.4801 estimate D2E/DX2 ! ! D99 D(34,30,32,28) -160.7719 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 204 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:25:46 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 -2.937624 -0.148091 0.239998 2 1 0 -3.290183 -0.160234 1.250174 3 1 0 -3.696287 -0.573632 -0.383094 4 6 0 -2.540325 1.262236 -0.234724 5 1 0 -2.501539 1.302521 -1.303261 6 1 0 -3.220694 2.013440 0.108337 7 6 0 -1.089115 1.384320 0.275363 8 1 0 -0.571067 0.559520 -0.167616 9 1 0 -1.066063 1.310244 1.342547 10 6 0 -0.330631 2.663827 -0.134346 11 1 0 -0.637148 3.488777 0.474264 12 1 0 -0.494142 2.917579 -1.160881 13 6 0 1.158771 2.269306 0.043581 14 1 0 1.827983 3.092508 -0.095685 15 1 0 1.301969 1.873869 1.027463 16 6 0 1.397935 1.191544 -1.062860 17 1 0 0.593898 0.487139 -1.015553 18 1 0 1.396531 1.695608 -2.006692 19 6 0 2.701368 0.358925 -0.923596 20 1 0 2.758291 -0.313596 -1.753882 21 1 0 3.582902 0.965162 -0.907021 22 6 0 2.544144 -0.438491 0.368725 23 1 0 3.267901 -1.222520 0.448571 24 1 0 2.648525 0.212131 1.211753 25 6 0 1.098583 -0.947330 0.320613 26 6 0 0.471586 -1.330271 -0.887268 27 6 0 0.378333 -0.951347 1.498429 28 6 0 -0.935168 -1.294708 -0.937924 29 1 0 1.047429 -1.609100 -1.744916 30 6 0 -0.955239 -0.873557 1.420721 31 1 0 0.872968 -0.976146 2.446912 32 6 0 -1.573650 -0.829797 0.211460 33 1 0 -1.477677 -1.567805 -1.818833 34 1 0 -1.535815 -0.811947 2.317401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.069999 1.733027 0.000000 4 C 1.540204 2.188751 2.174551 0.000000 5 H 2.162428 3.046579 2.407090 1.069999 0.000000 6 H 2.183960 2.456314 2.675936 1.070000 1.736433 7 C 2.401358 2.860175 3.326332 1.543083 2.119832 8 H 2.503488 3.149884 3.331286 2.091958 2.359759 9 H 2.616313 2.667873 3.666729 2.159522 3.010141 10 C 3.852717 4.318699 4.676607 2.618641 2.816444 11 H 4.309742 4.577763 5.157185 3.013674 3.378648 12 H 4.163100 4.806658 4.800754 2.790124 2.580373 13 C 4.760550 5.210732 5.642334 3.843820 4.018274 14 H 5.772796 6.211867 6.636320 4.738285 4.838084 15 H 4.762622 5.027428 5.741297 4.090285 4.497264 16 C 4.721137 5.399619 5.434062 4.025009 3.908453 17 H 3.801522 4.542983 4.464407 3.321720 3.213931 18 H 5.218404 6.001384 5.807092 4.338953 3.980488 19 C 5.780073 6.394801 6.487819 5.363381 5.301392 20 H 6.037085 6.755140 6.603655 5.732924 5.520933 21 H 6.713587 7.291043 7.458484 6.167183 6.106655 22 C 5.490964 5.907093 6.287008 5.395225 5.593351 23 H 6.301305 6.691748 7.043624 6.354242 6.536909 24 H 5.681472 5.950494 6.589203 5.488094 5.834158 25 C 4.115367 4.554654 4.860621 4.293278 4.545291 26 C 3.780343 4.482025 4.265895 4.027222 3.993008 27 C 3.636542 3.761050 4.503923 4.052448 4.606848 28 C 2.590765 3.408944 2.907158 3.099836 3.054928 29 H 4.685625 5.466686 5.042776 4.837068 4.611699 30 C 2.418731 2.447423 3.295003 3.132827 3.813979 31 H 4.480709 4.407916 5.389716 4.883861 5.535650 32 C 1.525111 2.115119 2.219167 2.347369 2.775273 33 H 2.895828 3.832132 2.823465 3.412881 3.090773 34 H 2.592562 2.154416 3.466570 3.438694 4.302649 6 7 8 9 10 6 H 0.000000 7 C 2.228748 0.000000 8 H 3.034890 1.070000 0.000000 9 H 2.580735 1.070000 1.757612 0.000000 10 C 2.972266 1.542821 2.118260 2.134071 0.000000 11 H 2.997538 2.161614 2.999487 2.384091 1.070001 12 H 3.140457 2.183500 2.559870 3.029484 1.070000 13 C 4.387411 2.426915 2.441375 2.749000 1.551007 14 H 5.166735 3.400742 3.489505 3.690593 2.201108 15 H 4.617224 2.553937 2.581471 2.454491 2.153884 16 C 4.835178 2.830799 2.253416 3.445484 2.453099 17 H 4.259558 2.303026 1.442699 2.998934 2.523737 18 H 5.088529 3.388674 2.923070 4.174958 2.725108 19 C 6.234832 4.105691 3.364606 4.498216 3.889538 20 H 6.680660 4.669399 3.789881 5.181738 4.585781 21 H 6.958359 4.837506 4.238717 5.176149 4.335693 22 C 6.270018 4.065947 3.314849 4.127953 4.259318 23 H 7.258723 5.080276 4.277035 5.098758 5.328501 24 H 6.237786 4.027506 3.519817 3.875709 4.086339 25 C 5.240933 3.197603 2.301455 3.290392 3.910255 26 C 5.079819 3.340135 2.275156 3.782692 4.142857 27 C 4.865728 3.017389 2.441267 2.688005 4.029649 28 C 4.154772 2.944988 2.040614 3.464600 4.084263 29 H 5.896967 4.196059 3.132143 4.745719 4.769789 30 C 3.897357 2.535306 2.173502 2.188008 3.914263 31 H 5.582529 3.759946 3.358462 3.194846 4.621790 32 C 3.287459 2.267415 1.754729 2.473212 3.724257 33 H 4.424637 3.640286 2.841473 4.294987 4.696799 34 H 3.962524 3.032004 2.997828 2.382163 4.420920 11 12 13 14 15 11 H 0.000000 12 H 1.737935 0.000000 13 C 2.213125 2.145485 0.000000 14 H 2.561004 2.560763 1.070001 0.000000 15 H 2.583434 3.017316 1.070000 1.738745 0.000000 16 C 3.432432 2.562959 1.563004 2.175783 2.200961 17 H 3.569994 2.666831 2.148713 3.026065 2.568715 18 H 3.675112 2.404840 2.142260 2.406123 3.040858 19 C 4.784943 4.100524 2.639051 2.986756 2.839015 20 H 5.563423 4.622820 3.529975 3.900851 3.826455 21 H 5.107387 4.527545 2.912189 2.874649 3.125801 22 C 5.055214 4.778502 3.058945 3.632701 2.706278 23 H 6.119345 5.820973 4.099426 4.581380 3.713170 24 H 4.698505 4.777572 2.795704 3.267913 2.146753 25 C 4.766069 4.434988 3.229105 4.126211 2.915505 26 C 5.128965 4.364828 3.780960 4.693335 3.823904 27 C 4.668492 4.775116 3.619153 4.582079 3.009445 28 C 4.996481 4.241176 4.248544 5.252812 4.348265 29 H 5.809553 4.817506 4.272371 5.043247 4.458918 30 C 4.475145 4.609771 4.030278 5.076956 3.577428 31 H 5.109533 5.481446 4.048536 4.891912 3.212703 32 C 4.426758 4.134185 4.135063 5.200954 4.030491 33 H 5.615497 4.638848 5.014266 5.967843 5.260509 34 H 4.764555 5.205083 4.682432 5.690597 4.114677 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070001 1.756979 0.000000 19 C 1.552928 2.113368 2.159263 0.000000 20 H 2.143251 2.422995 2.440329 1.070000 0.000000 21 H 2.202184 3.028932 2.554025 1.070000 1.741373 22 C 2.453619 2.564464 3.393229 1.526658 2.137035 23 H 3.407184 3.495266 4.248036 2.169048 2.436523 24 H 2.774363 3.042698 3.758534 2.141041 3.013873 25 C 2.564837 2.024289 3.534154 2.413147 2.731260 26 C 2.692305 1.826033 3.356274 2.797612 2.648333 27 C 3.491672 2.904448 4.508766 3.602709 4.080252 28 C 3.411807 2.349265 3.939680 3.994884 3.907686 29 H 2.903732 2.265365 3.333391 2.698741 2.146034 30 C 3.996279 3.191669 4.886573 4.515043 4.917516 31 H 4.158482 3.769317 5.219864 4.060269 4.651891 32 C 3.813139 2.817472 4.485515 4.580086 4.784845 33 H 4.056433 3.026463 4.352726 4.688086 4.418222 34 H 4.903777 4.163158 5.795193 5.461568 5.938270 21 22 23 24 25 21 H 0.000000 22 C 2.162588 0.000000 23 H 2.592838 1.070000 0.000000 24 H 2.435019 1.070000 1.739051 0.000000 25 C 3.366980 1.533257 2.190444 2.130915 0.000000 26 C 3.866483 2.582303 3.100880 3.394695 1.413770 27 C 4.441673 2.495995 3.086315 2.567029 1.380589 28 C 5.051824 3.813929 4.426440 4.442356 2.416760 29 H 3.709113 2.842175 3.145048 3.823909 2.169554 30 C 5.421623 3.679899 4.347616 3.769549 2.331065 31 H 4.728772 2.720434 3.128861 2.467838 2.138429 32 C 5.573411 4.139333 4.863236 4.462394 2.677043 33 H 5.732084 4.715486 5.270755 5.420163 3.405779 34 H 6.305258 4.536835 5.170762 4.447459 3.308405 26 27 28 29 30 26 C 0.000000 27 C 2.417401 0.000000 28 C 1.408115 2.789085 0.000000 29 H 1.070000 3.376332 2.163509 0.000000 30 C 2.751587 1.338097 2.396034 3.817455 0.000000 31 H 3.376873 1.069999 3.850708 4.242934 2.099032 32 C 2.375009 2.341218 1.394591 3.362257 1.358918 33 H 2.173445 3.850847 1.069999 2.526525 3.354047 34 H 3.816834 2.086650 3.345292 4.879654 1.070000 31 32 33 34 31 H 0.000000 32 C 3.317319 0.000000 33 H 4.906340 2.162396 0.000000 34 H 2.417844 2.106356 4.205132 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0807049 0.7232426 0.5520902 Leave Link 202 at Fri May 8 10:25:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 32 factor= 0.723886 0.723886 ONIOM: Cut between C /H 22 and C 25 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 Fri May 8 10:25:47 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= 458.066160156 ECS= 6.173986100 EG= 0.617695874 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 464.857842130 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 540.8658713731 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:25:47 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:25:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:25:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_peticycl o_exc_cas_opt_gdv_1.chk B after Tr= -0.051939 0.483023 -0.009830 Rot= 0.994760 0.082403 -0.058176 -0.016662 Ang= 11.74 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 10:25:47 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.138844566214971 DIIS: error= 2.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.138844566214971 IErMin= 1 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=7.02D-06 MaxDP=1.63D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.138844387715039 Delta-E= -0.000000178500 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.138844387715039 IErMin= 2 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 9.26D-09 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D+01 0.275D+01 Coeff: -0.175D+01 0.275D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.94D-04 DE=-1.78D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.138844252652916 Delta-E= -0.000000135062 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.138844252652916 IErMin= 3 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 9.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D+00 0.864D+00 0.702D+00 Coeff: -0.567D+00 0.864D+00 0.702D+00 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=1.32D-05 DE=-1.35D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.138844250706939 Delta-E= -0.000000001946 Rises=F Damp=F DIIS: error= 9.91D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.138844250706939 IErMin= 4 ErrMin= 9.91D-07 ErrMax= 9.91D-07 EMaxC= 1.00D-01 BMatC= 7.80D-11 BMatP= 4.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D+00-0.869D+00-0.208D+00 0.153D+01 Coeff: 0.545D+00-0.869D+00-0.208D+00 0.153D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=7.73D-07 MaxDP=1.72D-05 DE=-1.95D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.138844249917725 Delta-E= -0.000000000789 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.138844249917725 IErMin= 5 ErrMin= 4.26D-07 ErrMax= 4.26D-07 EMaxC= 1.00D-01 BMatC= 7.24D-12 BMatP= 7.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D+00 0.327D+00 0.804D-01-0.727D+00 0.152D+01 Coeff: -0.204D+00 0.327D+00 0.804D-01-0.727D+00 0.152D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=4.17D-06 DE=-7.89D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.138844249833824 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.138844249833824 IErMin= 6 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 7.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.367D-01 0.589D-02-0.146D-01-0.492D+00 0.149D+01 Coeff: -0.227D-01 0.367D-01 0.589D-02-0.146D-01-0.492D+00 0.149D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.38D-06 DE=-8.39D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.138844249811314 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 9.64D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.138844249811314 IErMin= 7 ErrMin= 9.64D-08 ErrMax= 9.64D-08 EMaxC= 1.00D-01 BMatC= 3.51D-13 BMatP= 1.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-01-0.526D-01-0.101D-01 0.839D-01 0.494D-01-0.804D+00 Coeff-Com: 0.170D+01 Coeff: 0.327D-01-0.526D-01-0.101D-01 0.839D-01 0.494D-01-0.804D+00 Coeff: 0.170D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=1.35D-06 DE=-2.25D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.138844249806311 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.138844249806311 IErMin= 8 ErrMin= 3.24D-08 ErrMax= 3.24D-08 EMaxC= 1.00D-01 BMatC= 5.87D-14 BMatP= 3.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-02 0.839D-02 0.135D-02-0.137D-01 0.301D-01 0.316D-01 Coeff-Com: -0.541D+00 0.149D+01 Coeff: -0.525D-02 0.839D-02 0.135D-02-0.137D-01 0.301D-01 0.316D-01 Coeff: -0.541D+00 0.149D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=5.21D-07 DE=-5.00D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.138844249807676 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.39D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.138844249806311 IErMin= 9 ErrMin= 6.39D-09 ErrMax= 6.39D-09 EMaxC= 1.00D-01 BMatC= 4.97D-15 BMatP= 5.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.164D-02-0.261D-03 0.250D-02-0.379D-02 0.195D-02 Coeff-Com: 0.467D-01-0.353D+00 0.131D+01 Coeff: 0.102D-02-0.164D-02-0.261D-03 0.250D-02-0.379D-02 0.195D-02 Coeff: 0.467D-01-0.353D+00 0.131D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=6.10D-09 MaxDP=1.10D-07 DE= 1.36D-12 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=6.10D-09 MaxDP=1.10D-07 DE= 1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.138844249808 A.U. after 10 cycles Convg = 0.6102D-08 -V/T = 1.0011 KE=-1.248878756605D+02 PE=-9.044968109176D+02 EE= 4.886576594549D+02 Leave Link 502 at Fri May 8 10:25:48 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 -- -1.56887 -1.38547 -1.34933 -1.20803 -1.18134 Alpha occ. eigenvalues -- -1.12294 -0.99358 -0.98005 -0.87745 -0.85964 Alpha occ. eigenvalues -- -0.82806 -0.77058 -0.76324 -0.62999 -0.62462 Alpha occ. eigenvalues -- -0.61482 -0.58299 -0.56892 -0.56476 -0.55764 Alpha occ. eigenvalues -- -0.53613 -0.52416 -0.51401 -0.50121 -0.48423 Alpha occ. eigenvalues -- -0.47459 -0.45990 -0.45568 -0.44863 -0.43791 Alpha occ. eigenvalues -- -0.43267 -0.42694 -0.42216 -0.41519 -0.40185 Alpha occ. eigenvalues -- -0.39490 -0.35038 -0.32181 Alpha virt. eigenvalues -- 0.01303 0.02233 0.09589 0.13665 0.14017 Alpha virt. eigenvalues -- 0.14173 0.14595 0.14651 0.15011 0.15339 Alpha virt. eigenvalues -- 0.15464 0.15653 0.16366 0.16675 0.16848 Alpha virt. eigenvalues -- 0.16992 0.17162 0.17341 0.18065 0.18272 Alpha virt. eigenvalues -- 0.18402 0.18445 0.18596 0.18866 0.18945 Alpha virt. eigenvalues -- 0.19092 0.19214 0.19356 0.19515 0.19677 Alpha virt. eigenvalues -- 0.20194 0.20335 0.20463 0.21061 0.21139 Alpha virt. eigenvalues -- 0.21300 0.21556 0.22538 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56887 -1.38547 -1.34933 -1.20803 -1.18134 1 1 C 1S 0.20188 -0.29267 0.13995 0.35511 -0.08066 2 1PX 0.07397 -0.06881 0.01219 0.02255 0.00590 3 1PY 0.00665 -0.01817 0.05977 0.04317 -0.03733 4 1PZ -0.00374 0.00639 -0.01565 -0.02695 -0.02801 5 2 H 1S 0.07129 -0.10493 0.04482 0.12270 -0.04958 6 3 H 1S 0.05836 -0.09267 0.04423 0.13260 -0.01805 7 4 C 1S 0.18251 -0.23876 0.26721 0.26679 -0.10810 8 1PX 0.04328 -0.01673 0.05496 -0.04352 0.00186 9 1PY -0.04177 0.06215 -0.00560 -0.08762 0.00677 10 1PZ 0.02196 -0.02784 0.02125 0.01775 -0.02172 11 5 H 1S 0.06515 -0.08066 0.09877 0.09354 -0.02884 12 6 H 1S 0.05159 -0.07432 0.09211 0.09212 -0.04436 13 7 C 1S 0.24231 -0.13022 0.34691 -0.07854 -0.05743 14 1PX -0.00140 0.07759 0.00220 -0.12840 0.03836 15 1PY -0.04070 0.04538 0.06529 -0.07742 0.00456 16 1PZ -0.01582 0.00070 -0.03964 -0.00697 -0.02412 17 8 H 1S 0.17516 -0.04659 0.10337 -0.03723 0.02336 18 9 H 1S 0.10130 -0.05736 0.11217 -0.04066 -0.04924 19 10 C 1S 0.13826 0.05362 0.38840 -0.32642 0.02710 20 1PX 0.00316 0.05620 0.02420 -0.05772 0.02553 21 1PY -0.04542 0.00018 -0.07177 0.02636 0.00134 22 1PZ 0.00608 -0.00728 0.01282 -0.01427 -0.00913 23 11 H 1S 0.04163 0.01202 0.13021 -0.11603 0.00497 24 12 H 1S 0.04978 0.02160 0.14252 -0.11493 0.01381 25 13 C 1S 0.13350 0.19659 0.33853 -0.26868 0.05657 26 1PX -0.02337 0.01492 -0.07091 0.08725 -0.00923 27 1PY -0.02915 -0.04562 -0.01426 -0.03067 -0.00096 28 1PZ -0.01541 -0.03590 -0.03424 0.00257 -0.01841 29 14 H 1S 0.03850 0.06935 0.11222 -0.09211 0.02038 30 15 H 1S 0.05861 0.07828 0.11689 -0.09283 0.00462 31 16 C 1S 0.16944 0.31627 0.22913 0.01978 0.07009 32 1PX -0.01095 0.04772 -0.01982 0.09289 -0.03624 33 1PY -0.02174 -0.03476 0.05735 -0.09922 0.00484 34 1PZ 0.02928 0.04011 0.04135 -0.02995 -0.00684 35 17 H 1S 0.12612 0.12815 0.07059 0.00016 0.07690 36 18 H 1S 0.05209 0.10310 0.08858 -0.00308 0.03137 37 19 C 1S 0.13547 0.36638 0.07868 0.32252 -0.07478 38 1PX -0.03954 -0.06499 -0.02399 -0.00492 -0.02039 39 1PY -0.00702 -0.01163 0.03993 -0.04529 0.02370 40 1PZ 0.02294 0.05356 -0.00700 0.04585 -0.04446 41 20 H 1S 0.05039 0.13104 0.01966 0.12532 -0.01485 42 21 H 1S 0.03900 0.11949 0.03308 0.11365 -0.03154 43 22 C 1S 0.15857 0.35269 -0.04588 0.29665 -0.20163 44 1PX -0.05126 -0.04730 0.03703 0.01932 0.01380 45 1PY 0.00407 0.03156 0.03627 0.03134 -0.00268 46 1PZ -0.02047 -0.06395 -0.01810 -0.07266 -0.02147 47 23 H 1S 0.04688 0.11285 -0.01985 0.11018 -0.07535 48 24 H 1S 0.05920 0.12665 -0.01062 0.09428 -0.09152 49 25 C 1S 0.31012 0.25735 -0.24663 -0.00922 -0.08712 50 1PX -0.06536 0.07721 0.06819 0.13315 -0.06173 51 1PY 0.01360 0.03810 0.03087 0.02791 -0.04389 52 1PZ -0.00629 -0.03394 -0.02556 -0.07568 -0.19344 53 26 C 1S 0.27303 0.12670 -0.20435 0.00234 0.41818 54 1PX -0.03800 0.07564 0.02503 0.03430 -0.14079 55 1PY 0.04296 0.03109 -0.00041 0.00703 0.00372 56 1PZ 0.07143 0.02844 -0.06368 -0.02783 -0.04189 57 27 C 1S 0.28644 0.03751 -0.27406 -0.26328 -0.36952 58 1PX -0.04737 0.08729 0.02587 0.07582 0.03889 59 1PY 0.01383 0.00259 0.01232 -0.00042 -0.01868 60 1PZ -0.08552 -0.03462 0.06315 0.01251 -0.02153 61 28 C 1S 0.27871 -0.09222 -0.15425 0.02126 0.49853 62 1PX 0.03242 0.06674 -0.05393 -0.04203 0.09275 63 1PY 0.04426 -0.02412 0.01065 0.01359 0.00618 64 1PZ 0.08477 -0.04905 -0.04082 -0.01152 0.00233 65 29 H 1S 0.07436 0.06002 -0.05246 0.02449 0.14568 66 30 C 1S 0.32283 -0.17411 -0.19859 -0.20254 -0.28999 67 1PX 0.03455 0.05858 -0.08003 -0.11652 -0.08800 68 1PY 0.01559 -0.01640 0.03135 0.01451 -0.01445 69 1PZ -0.09412 0.05468 0.02782 -0.01752 -0.06533 70 31 H 1S 0.07402 0.02060 -0.07880 -0.08124 -0.14742 71 32 C 1S 0.36799 -0.29236 -0.08098 0.08583 0.09608 72 1PX 0.06526 0.03632 -0.09303 -0.13220 0.05407 73 1PY 0.02441 -0.04133 0.06967 0.05228 -0.06399 74 1PZ 0.01332 -0.02198 -0.01769 -0.05645 -0.19362 75 33 H 1S 0.07145 -0.03180 -0.03603 0.02236 0.17500 76 34 H 1S 0.08911 -0.06471 -0.04693 -0.05394 -0.11908 6 7 8 9 10 O O O O O Eigenvalues -- -1.12294 -0.99358 -0.98005 -0.87745 -0.85964 1 1 C 1S -0.07564 0.29679 0.28174 -0.17416 0.12539 2 1PX -0.04507 -0.08157 -0.00781 0.00523 -0.12096 3 1PY 0.11350 0.07041 -0.10430 0.09139 0.05070 4 1PZ -0.03626 -0.02224 0.00662 -0.11699 -0.01205 5 2 H 1S -0.04457 0.12147 0.11856 -0.14147 0.07383 6 3 H 1S -0.02653 0.14264 0.13806 -0.05585 0.09534 7 4 C 1S 0.27735 0.18041 -0.19143 0.24765 0.12801 8 1PX 0.05278 -0.13064 -0.08832 -0.01542 -0.13666 9 1PY 0.05144 -0.08132 -0.09091 0.05196 0.01668 10 1PZ 0.00407 -0.00598 0.00088 -0.06657 -0.02950 11 5 H 1S 0.11121 0.07132 -0.08074 0.14466 0.07165 12 6 H 1S 0.11348 0.08515 -0.08165 0.11835 0.10557 13 7 C 1S 0.27603 -0.26407 -0.24684 -0.04926 -0.23609 14 1PX -0.05644 -0.05994 0.07735 -0.08606 -0.03111 15 1PY 0.05901 -0.05010 0.04631 -0.02705 0.15669 16 1PZ -0.03284 -0.01394 0.01137 -0.04937 -0.01915 17 8 H 1S 0.05939 -0.09056 -0.10824 -0.01364 -0.20341 18 9 H 1S 0.08112 -0.11423 -0.09624 -0.05551 -0.10789 19 10 C 1S 0.13710 -0.20316 0.19526 -0.14469 0.29753 20 1PX -0.10314 0.11135 0.12708 0.03842 0.00198 21 1PY -0.03334 0.02857 0.07038 -0.00722 0.14062 22 1PZ 0.02112 -0.03599 0.00810 -0.01055 -0.01280 23 11 H 1S 0.06278 -0.09794 0.09138 -0.07296 0.18298 24 12 H 1S 0.04757 -0.06551 0.06954 -0.05657 0.15033 25 13 C 1S -0.19246 0.21999 0.28665 0.13517 -0.00168 26 1PX -0.06735 0.08271 -0.04913 0.07959 -0.06794 27 1PY 0.04132 -0.04265 0.08726 -0.01483 0.12985 28 1PZ 0.05417 -0.06077 0.05785 0.00275 0.03526 29 14 H 1S -0.08646 0.10318 0.13157 0.07829 0.03033 30 15 H 1S -0.05928 0.06796 0.12941 0.07297 -0.02152 31 16 C 1S -0.31334 0.27977 -0.25284 0.02589 -0.20385 32 1PX -0.06117 -0.04363 -0.05622 0.02804 0.11226 33 1PY -0.03279 0.06812 0.10126 0.07487 -0.01590 34 1PZ -0.00902 0.01091 0.08868 0.03920 -0.02619 35 17 H 1S -0.05470 0.10617 -0.12796 -0.05400 -0.14506 36 18 H 1S -0.12906 0.12523 -0.11726 0.01131 -0.07339 37 19 C 1S -0.22145 -0.19142 -0.22905 -0.00499 0.28927 38 1PX 0.03249 -0.09479 0.05013 0.02990 0.12012 39 1PY -0.08124 0.09778 -0.07730 0.04611 -0.02895 40 1PZ 0.03609 -0.07659 0.11904 0.04418 -0.05017 41 20 H 1S -0.07273 -0.07801 -0.11751 -0.04589 0.16356 42 21 H 1S -0.09834 -0.08887 -0.09277 0.02703 0.16865 43 22 C 1S 0.11743 -0.29448 0.30300 0.08801 -0.08042 44 1PX -0.07488 -0.10111 -0.02554 0.04719 0.10951 45 1PY -0.07887 -0.03154 -0.05761 0.04159 0.05138 46 1PZ 0.04855 0.04064 0.09105 0.08284 -0.10316 47 23 H 1S 0.05187 -0.14140 0.14001 0.04146 -0.01730 48 24 H 1S 0.03619 -0.11216 0.14669 0.09855 -0.05573 49 25 C 1S 0.33560 0.19126 0.14528 -0.12264 -0.16698 50 1PX 0.00500 -0.11761 0.12670 0.01138 -0.07076 51 1PY -0.02925 -0.03668 0.00805 0.04997 -0.06902 52 1PZ -0.01558 0.01088 0.05652 0.26136 -0.02933 53 26 C 1S 0.23930 0.14091 -0.07444 -0.28149 0.17707 54 1PX 0.05864 0.07214 0.01287 -0.22074 -0.06467 55 1PY 0.00640 0.01719 -0.02141 -0.02473 -0.07837 56 1PZ 0.06139 0.04962 0.03638 -0.04415 -0.09521 57 27 C 1S 0.06857 0.17519 -0.06182 0.24946 0.14425 58 1PX 0.14941 0.07081 0.12586 0.07157 -0.12911 59 1PY -0.00458 -0.01481 -0.00826 0.00271 -0.03906 60 1PZ -0.07390 -0.04372 -0.03703 0.05604 0.11265 61 28 C 1S -0.04641 -0.14869 0.05832 0.36410 0.10110 62 1PX 0.10852 0.07282 -0.09301 -0.13720 0.10421 63 1PY -0.01597 -0.01765 -0.00379 0.00723 -0.08648 64 1PZ -0.06474 -0.05135 0.03321 -0.01535 -0.09971 65 29 H 1S 0.08281 0.05207 -0.04420 -0.16271 0.11662 66 30 C 1S -0.29145 -0.11231 -0.12096 -0.15222 0.13067 67 1PX 0.08344 0.08396 -0.08725 0.18299 0.10652 68 1PY 0.01071 -0.01355 -0.01668 -0.03321 -0.06088 69 1PZ 0.05388 0.06618 -0.04790 0.02607 0.14369 70 31 H 1S 0.02986 0.06671 -0.00830 0.15084 0.08226 71 32 C 1S -0.31340 -0.18981 0.17222 -0.02170 -0.17997 72 1PX 0.00075 -0.11191 -0.12379 0.09824 -0.02414 73 1PY 0.03787 0.04281 -0.02626 -0.07496 -0.06436 74 1PZ -0.08119 -0.00050 -0.05044 -0.27247 0.01382 75 33 H 1S -0.01709 -0.05429 0.03589 0.19787 0.07332 76 34 H 1S -0.11518 -0.03798 -0.04235 -0.11062 0.08947 11 12 13 14 15 O O O O O Eigenvalues -- -0.82806 -0.77058 -0.76324 -0.62999 -0.62462 1 1 C 1S -0.19412 0.21051 -0.02040 0.11125 0.01541 2 1PX 0.02835 -0.08949 0.05989 -0.24464 -0.13984 3 1PY 0.12484 -0.04996 -0.00307 0.07560 0.04760 4 1PZ 0.02257 0.06318 -0.01072 -0.05854 0.24944 5 2 H 1S -0.06905 0.14912 -0.03470 0.06134 0.20805 6 3 H 1S -0.13116 0.12173 -0.03135 0.17370 -0.03703 7 4 C 1S 0.24002 -0.25758 -0.02533 -0.03251 0.00031 8 1PX -0.02099 0.07851 0.05218 -0.11787 -0.07546 9 1PY 0.07336 -0.11683 -0.02734 -0.07741 0.15744 10 1PZ -0.01055 0.12473 0.03523 -0.04680 0.23457 11 5 H 1S 0.10537 -0.19078 -0.03726 0.01218 -0.16181 12 6 H 1S 0.13717 -0.17003 -0.03625 -0.01307 0.16261 13 7 C 1S -0.03525 0.27866 0.10087 -0.02866 0.06271 14 1PX -0.10956 0.10014 -0.01107 0.15841 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0.17341 0.18065 0.18272 0.18402 0.18445 1 1 C 1S 0.14878 0.12751 -0.08128 -0.00146 0.27719 2 1PX -0.10931 -0.04366 0.29851 -0.12344 -0.11015 3 1PY 0.04822 -0.03056 0.11298 0.08584 0.08338 4 1PZ 0.08960 0.20217 0.16774 0.06951 -0.04819 5 2 H 1S -0.22251 -0.24957 0.00684 -0.08715 -0.18407 6 3 H 1S -0.11257 -0.02941 0.34770 -0.00870 -0.24926 7 4 C 1S -0.10292 -0.09707 -0.08600 -0.21989 -0.25612 8 1PX -0.19551 -0.01895 -0.05339 0.16333 0.07385 9 1PY 0.07815 -0.08262 -0.07849 -0.20289 0.06182 10 1PZ -0.06817 0.00675 -0.24899 -0.04876 -0.08565 11 5 H 1S 0.01889 0.07556 -0.15053 0.11464 0.10418 12 6 H 1S -0.06142 0.10817 0.15132 0.37345 0.20826 13 7 C 1S 0.12349 0.08795 0.01750 0.21499 0.01310 14 1PX -0.17153 0.02072 -0.16712 0.07916 -0.19218 15 1PY -0.01324 0.02826 0.05872 -0.06756 -0.18267 16 1PZ -0.13141 -0.16873 -0.02147 0.07580 0.07781 17 8 H 1S -0.06373 -0.11898 0.08542 -0.20249 -0.05102 18 9 H 1S 0.03807 0.08556 0.01722 -0.23487 -0.08278 19 10 C 1S -0.00629 -0.04412 -0.03460 -0.09853 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0.09803 -0.07993 2 1PX -0.10007 -0.02936 -0.01367 0.00632 -0.03945 3 1PY -0.05159 0.07963 -0.04779 -0.03000 0.01952 4 1PZ -0.09898 -0.05940 0.08176 -0.01338 0.02302 5 2 H 1S 0.07402 0.08403 -0.10113 -0.05224 0.02179 6 3 H 1S -0.08758 0.03333 -0.02655 -0.07303 0.04661 7 4 C 1S 0.10542 -0.14793 0.16157 0.10255 -0.04655 8 1PX 0.04721 0.15658 0.02347 0.01168 0.13162 9 1PY 0.00307 -0.09943 0.04250 0.06871 -0.17237 10 1PZ 0.05586 0.05357 -0.12820 -0.19015 -0.05545 11 5 H 1S -0.02893 0.14371 -0.20933 -0.20609 -0.01051 12 6 H 1S -0.06633 0.21810 -0.08554 -0.04693 0.19582 13 7 C 1S 0.03165 -0.15559 -0.02047 0.08094 -0.05500 14 1PX 0.15707 -0.09036 0.06319 -0.02490 -0.04457 15 1PY 0.00915 -0.04093 -0.00395 -0.03544 0.25471 16 1PZ 0.04877 0.08434 0.08947 0.29693 0.15534 17 8 H 1S -0.07171 0.13895 0.02882 0.02508 0.23097 18 9 H 1S -0.06259 0.04364 -0.05932 -0.28903 -0.06881 19 10 C 1S -0.19439 0.29114 -0.12902 0.03459 -0.13185 20 1PX -0.06664 -0.12808 -0.11413 0.06387 0.09313 21 1PY -0.05453 0.03021 -0.04826 -0.14526 -0.06799 22 1PZ -0.04908 -0.09559 0.06876 -0.14425 -0.22655 23 11 H 1S 0.17746 -0.19997 0.06314 0.14278 0.24458 24 12 H 1S 0.09937 -0.30375 0.13925 -0.09806 -0.05272 25 13 C 1S 0.13465 0.15979 0.18894 -0.16839 -0.07634 26 1PX -0.06566 0.19585 -0.02758 0.03844 -0.16600 27 1PY 0.11239 0.05561 0.05257 0.14441 -0.17128 28 1PZ -0.02604 -0.03968 -0.17971 -0.06972 0.19794 29 14 H 1S -0.13404 -0.24582 -0.16905 -0.00239 0.24820 30 15 H 1S -0.03441 -0.08601 0.00730 0.21418 -0.12541 31 16 C 1S 0.02368 -0.27186 -0.05484 -0.06708 -0.02046 32 1PX 0.10382 0.02061 0.12583 -0.04908 0.19403 33 1PY -0.07780 -0.09934 -0.21350 0.00949 0.27342 34 1PZ 0.01120 0.16913 -0.07544 0.26746 -0.11065 35 17 H 1S 0.02200 0.13953 -0.00037 0.00885 0.24416 36 18 H 1S 0.01824 0.35223 0.06062 0.22318 -0.16043 37 19 C 1S -0.03860 -0.06569 -0.27775 0.04931 -0.08669 38 1PX 0.12631 -0.14139 -0.00906 -0.05643 -0.17944 39 1PY -0.02328 0.04896 0.09766 -0.04492 -0.15240 40 1PZ 0.02753 -0.01740 0.26740 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-0.22555 -0.11199 0.03042 0.04795 -0.03720 61 28 C 1S 0.08154 -0.00820 -0.09408 0.00727 0.01790 62 1PX 0.32636 0.07355 -0.20843 -0.22016 -0.03568 63 1PY 0.04093 0.02314 0.04782 0.05852 0.01409 64 1PZ 0.22444 0.09192 0.08052 0.09869 0.07661 65 29 H 1S -0.16098 0.06878 -0.03127 -0.09515 0.00168 66 30 C 1S -0.08696 0.01280 0.04560 -0.17418 -0.04200 67 1PX -0.28903 -0.05421 0.06977 -0.03187 0.01122 68 1PY 0.01714 0.00093 -0.01211 -0.00046 -0.00023 69 1PZ 0.15384 -0.02519 -0.03868 0.00443 -0.05203 70 31 H 1S 0.17289 0.04882 -0.09140 0.00334 0.04259 71 32 C 1S 0.02216 -0.02713 -0.06845 -0.05597 -0.02519 72 1PX -0.05344 -0.12530 0.00924 0.07064 -0.10163 73 1PY 0.06007 0.00453 0.01553 0.01591 0.03953 74 1PZ 0.04522 -0.01162 0.03156 0.20143 0.06267 75 33 H 1S 0.22962 0.09594 0.04667 -0.01383 0.02230 76 34 H 1S -0.16813 -0.01976 0.03070 0.10664 0.06559 71 72 73 74 75 V V V V V Eigenvalues -- 0.20463 0.21061 0.21139 0.21300 0.21556 1 1 C 1S -0.02036 -0.01212 -0.00437 -0.07526 0.02585 2 1PX 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0.04599 61 28 C 1S 0.06957 -0.07273 0.13912 0.14287 -0.06125 62 1PX 0.23275 0.04720 -0.03298 -0.15305 0.15670 63 1PY -0.09496 -0.02468 0.00121 0.06879 -0.00075 64 1PZ -0.23145 -0.00677 -0.03330 0.10393 -0.00798 65 29 H 1S 0.08099 0.05713 -0.13692 -0.02366 0.06949 66 30 C 1S 0.19083 0.01410 -0.19596 -0.04271 0.14250 67 1PX 0.24308 -0.16164 0.01922 0.40447 -0.04294 68 1PY 0.00674 0.00663 -0.00310 -0.05348 0.01351 69 1PZ 0.10861 -0.08436 -0.10169 0.29665 -0.05240 70 31 H 1S 0.10114 -0.05363 0.12240 0.12548 -0.09982 71 32 C 1S 0.16836 -0.05031 0.00103 0.11997 -0.00164 72 1PX -0.05014 0.00279 0.00715 -0.03471 -0.00214 73 1PY -0.03821 -0.02831 0.03385 0.09799 -0.02052 74 1PZ -0.12067 -0.14771 0.13193 0.45840 -0.20757 75 33 H 1S -0.11835 0.05374 -0.12010 -0.07478 0.09000 76 34 H 1S -0.08487 -0.02822 0.18751 0.00443 -0.06752 76 V Eigenvalues -- 0.22538 1 1 C 1S -0.10696 2 1PX -0.04107 3 1PY 0.04812 4 1PZ 0.00018 5 2 H 1S 0.04867 6 3 H 1S 0.05458 7 4 C 1S -0.01563 8 1PX 0.02290 9 1PY -0.04983 10 1PZ 0.01319 11 5 H 1S 0.01836 12 6 H 1S 0.03892 13 7 C 1S -0.04583 14 1PX -0.02630 15 1PY 0.03231 16 1PZ 0.00094 17 8 H 1S 0.07058 18 9 H 1S 0.02630 19 10 C 1S -0.00351 20 1PX 0.00484 21 1PY -0.02632 22 1PZ 0.00527 23 11 H 1S 0.01428 24 12 H 1S 0.01049 25 13 C 1S -0.00274 26 1PX 0.01259 27 1PY 0.01748 28 1PZ -0.00437 29 14 H 1S -0.01260 30 15 H 1S 0.00974 31 16 C 1S 0.02413 32 1PX -0.02323 33 1PY -0.02542 34 1PZ 0.00671 35 17 H 1S -0.04771 36 18 H 1S -0.00334 37 19 C 1S -0.00157 38 1PX 0.03375 39 1PY 0.03234 40 1PZ -0.02773 41 20 H 1S 0.00262 42 21 H 1S -0.02883 43 22 C 1S 0.11402 44 1PX -0.05698 45 1PY -0.03802 46 1PZ -0.00179 47 23 H 1S -0.05783 48 24 H 1S -0.04516 49 25 C 1S 0.15851 50 1PX -0.31975 51 1PY -0.06288 52 1PZ 0.01879 53 26 C 1S -0.10339 54 1PX 0.16482 55 1PY -0.07471 56 1PZ -0.28095 57 27 C 1S -0.15432 58 1PX 0.15906 59 1PY 0.00408 60 1PZ 0.33775 61 28 C 1S 0.11786 62 1PX 0.13973 63 1PY 0.07936 64 1PZ 0.30137 65 29 H 1S -0.15593 66 30 C 1S 0.14656 67 1PX 0.19554 68 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.153064 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.923198 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.917790 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198141 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.881328 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.925324 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.156009 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.922046 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.916299 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.116922 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.910600 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911199 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.090852 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.119124 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.126147 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.148653 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.860411 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145071 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 31 H 0.866939 0.000000 0.000000 0.000000 32 C 0.000000 4.058794 0.000000 0.000000 33 H 0.000000 0.000000 0.858283 0.000000 34 H 0.000000 0.000000 0.000000 0.869943 Mulliken atomic charges: 1 1 C -0.123536 2 H 0.087408 3 H 0.089386 4 C -0.155029 5 H 0.080005 6 H 0.085864 7 C -0.197900 8 H 0.123656 9 H 0.088708 10 C -0.159580 11 H 0.079065 12 H 0.078090 13 C -0.153064 14 H 0.076802 15 H 0.082210 16 C -0.198141 17 H 0.118672 18 H 0.074676 19 C -0.156009 20 H 0.077954 21 H 0.083701 22 C -0.116922 23 H 0.089400 24 H 0.088801 25 C -0.090852 26 C -0.119124 27 C -0.126147 28 C -0.148653 29 H 0.139589 30 C -0.145071 31 H 0.133061 32 C -0.058794 33 H 0.141717 34 H 0.130057 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053257 2 H 0.000000 3 H 0.000000 4 C 0.010841 5 H 0.000000 6 H 0.000000 7 C 0.014464 8 H 0.000000 9 H 0.000000 10 C -0.002424 11 H 0.000000 12 H 0.000000 13 C 0.005948 14 H 0.000000 15 H 0.000000 16 C -0.004794 17 H 0.000000 18 H 0.000000 19 C 0.005645 20 H 0.000000 21 H 0.000000 22 C 0.061279 23 H 0.000000 24 H 0.000000 25 C -0.090852 26 C 0.020465 27 C 0.006915 28 C -0.006937 29 H 0.000000 30 C -0.015014 31 H 0.000000 32 C -0.058794 33 H 0.000000 34 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= -0.0489 Y= 0.1462 Z= -0.0442 Tot= 0.1604 N-N= 5.408658713731D+02 E-N=-9.044968108898D+02 KE=-1.248878756605D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.568874 -2.647960 2 O -1.385472 -2.440375 3 O -1.349331 -2.417025 4 O -1.208027 -2.245843 5 O -1.181336 -2.258714 6 O -1.122938 -2.215749 7 O -0.993577 -2.014316 8 O -0.980050 -1.968162 9 O -0.877449 -1.870171 10 O -0.859642 -1.797584 11 O -0.828065 -1.784412 12 O -0.770579 -1.685955 13 O -0.763244 -1.641834 14 O -0.629991 -1.554760 15 O -0.624621 -1.543616 16 O -0.614823 -1.513041 17 O -0.582993 -1.503818 18 O -0.568917 -1.438191 19 O -0.564759 -1.534447 20 O -0.557643 -1.500156 21 O -0.536135 -1.363923 22 O -0.524162 -1.395866 23 O -0.514007 -1.425276 24 O -0.501213 -1.408869 25 O -0.484233 -1.419326 26 O -0.474589 -1.454281 27 O -0.459900 -1.305181 28 O -0.455678 -1.304668 29 O -0.448633 -1.454336 30 O -0.437906 -1.314778 31 O -0.432667 -1.337937 32 O -0.426941 -1.225064 33 O -0.422160 -1.436663 34 O -0.415191 -1.303739 35 O -0.401852 -1.219332 36 O -0.394902 -1.385705 37 O -0.350377 -1.582999 38 O -0.321806 -1.529866 39 V 0.013027 -1.479925 40 V 0.022326 -1.502947 41 V 0.095890 -1.444677 42 V 0.136649 -1.403779 43 V 0.140172 -1.154593 44 V 0.141726 -1.251884 45 V 0.145951 -1.220606 46 V 0.146513 -1.198343 47 V 0.150107 -1.272064 48 V 0.153389 -1.106465 49 V 0.154636 -1.101161 50 V 0.156535 -1.132382 51 V 0.163662 -1.171917 52 V 0.166749 -1.124668 53 V 0.168477 -1.158814 54 V 0.169919 -1.031115 55 V 0.171622 -1.089662 56 V 0.173406 -1.059776 57 V 0.180653 -1.031744 58 V 0.182717 -1.040592 59 V 0.184019 -0.887503 60 V 0.184445 -1.012471 61 V 0.185963 -1.092041 62 V 0.188665 -1.033797 63 V 0.189445 -1.078399 64 V 0.190922 -1.002098 65 V 0.192139 -0.907493 66 V 0.193557 -1.159176 67 V 0.195155 -0.934576 68 V 0.196774 -1.042711 69 V 0.201943 -1.052476 70 V 0.203351 -0.992094 71 V 0.204630 -1.214363 72 V 0.210609 -0.948779 73 V 0.211386 -1.178607 74 V 0.213002 -1.255002 75 V 0.215560 -0.938176 76 V 0.225379 -1.274856 Total kinetic energy from orbitals=-1.248878756605D+02 Leave Link 601 at Fri May 8 10:25:48 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 Fri May 8 10:25:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:25:49 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 Fri May 8 10:25:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.92305203D-02 5.75094495D-02-1.74067821D-02 Cartesian Forces: Max 0.106210560 RMS 0.028072749 Leave Link 716 at Fri May 8 10:25:51 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 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 Fri May 8 10:25:51 2009, MaxMem= 157286400 cpu: 0.0 (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 205.7547712230 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:25:51 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 6.305D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:25:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:25:51 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_peticycl o_exc_cas_opt_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 10:25:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 10:25:54 2009, MaxMem= 157286400 cpu: 2.0 (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. Defining IBUGAM 2ND ORD PT ENERGY CV -0.016184 CU -0.021691 UV -0.015126 TOTAL -230.712986 ITN= 1 MaxIt= 64 E= -230.6599857063 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7119850629 DE=-5.20D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7290900916 DE=-1.71D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7362059281 DE=-7.12D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7381642390 DE=-1.96D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7386969198 DE=-5.33D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7388414498 DE=-1.45D-04 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7389431123 DE=-1.02D-04 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7389781939 DE=-3.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7389857494 DE=-7.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7389895009 DE=-3.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7389909146 DE=-1.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7389915227 DE=-6.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7389918089 DE=-2.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7389919724 DE=-1.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7389920698 DE=-9.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7389921288 DE=-5.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.7389921647 DE=-3.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.7389921867 DE=-2.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.7389922002 DE=-1.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.7389922084 DE=-8.28D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7389922135 ( 1) 0.9375686 ( 3)-0.1646426 ( 31)-0.1438499 ( 17) 0.1381810 ( 13)-0.1161127 ( 36)-0.1112540 ( 64)-0.1074996 ( 60)-0.0403999 ( 101)-0.0398066 ( 29)-0.0395078 ( 42) 0.0363536 ( 67) 0.0346204 ( 69)-0.0333422 ( 14)-0.0326971 ( 11)-0.0321871 ( 40)-0.0321485 ( 78) 0.0291984 ( 105) 0.0268114 ( 142) 0.0250492 ( 135) 0.0147119 ( 57) 0.0140085 ( 171) 0.0137978 ( 53)-0.0133874 ( 160) 0.0122715 ( 50) 0.0113827 ( 51)-0.0110596 ( 80)-0.0110300 ( 145)-0.0107141 ( 91)-0.0105449 ( 84) 0.0105063 ( 86)-0.0100012 ( 116)-0.0098406 ( 163)-0.0096692 ( 98) 0.0095413 ( 133) 0.0081404 ( 110) 0.0079309 ( 26) 0.0078245 ( 131)-0.0073692 ( 45) 0.0071475 ( 28) 0.0069245 ( 122) 0.0067944 ( 146) 0.0066894 ( 49) 0.0065145 ( 55) 0.0063248 ( 126)-0.0062277 ( 93) 0.0061150 ( 46)-0.0058109 ( 121) 0.0057722 ( 21) 0.0056250 ( 82)-0.0054707 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195971D+01 2 0.185491D-05 0.190188D+01 3 0.292761D-07 -0.808277D-07 0.188777D+01 4 -0.247145D-06 0.728429D-05 0.685749D-07 0.113226D+00 5 0.165056D-06 0.189339D-06 0.614055D-05 -0.752428D-07 0.993203D-01 6 -0.553055D-07 -0.259608D-06 0.397420D-06 0.328555D-07 0.207937D-05 6 6 0.380954D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:26:31 2009, MaxMem= 157286400 cpu: 36.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.00004 0.00005 -0.00004 -0.00018 -0.00002 2 2S 0.00039 -0.00002 -0.00038 0.00133 -0.00014 3 2 H 1S 0.00002 0.00008 0.00018 0.00004 -0.00004 4 2S -0.00051 -0.00040 -0.00122 0.00031 0.00014 5 3 C 1S -0.16736 -0.17330 -0.96461 0.00082 -0.05246 6 2S -0.00468 -0.00473 -0.02708 -0.00022 -0.00164 7 2PX -0.00002 -0.00005 0.00034 0.00007 0.00014 8 2PY 0.00004 -0.00006 -0.00004 -0.00004 -0.00001 9 2PZ -0.00004 -0.00011 0.00002 0.00002 -0.00012 10 3S -0.00131 -0.00123 0.01536 0.00244 0.00561 11 3PX 0.00123 0.00073 -0.00296 -0.00136 -0.00183 12 3PY 0.00032 0.00030 -0.00080 -0.00031 -0.00008 13 3PZ 0.00071 0.00125 -0.00032 -0.00005 0.00141 14 4XX 0.00052 0.00055 0.00180 -0.00002 -0.00015 15 4YY 0.00047 0.00052 0.00219 -0.00011 0.00003 16 4ZZ 0.00051 0.00067 0.00144 -0.00003 -0.00035 17 4XY -0.00001 0.00001 -0.00014 0.00000 -0.00002 18 4XZ 0.00008 0.00006 0.00003 -0.00001 0.00005 19 4YZ 0.00006 0.00008 -0.00017 0.00001 -0.00001 20 4 C 1S -0.40786 -0.87890 0.22905 0.00672 0.00241 21 2S -0.01155 -0.02447 0.00656 0.00012 -0.00004 22 2PX 0.00020 0.00004 0.00002 -0.00001 0.00001 23 2PY -0.00001 -0.00009 -0.00001 -0.00002 0.00000 24 2PZ -0.00011 -0.00011 0.00023 -0.00001 -0.00001 25 3S 0.01000 0.00931 -0.00910 -0.00244 -0.00131 26 3PX -0.00244 -0.00022 0.00056 0.00052 0.00048 27 3PY 0.00065 0.00029 -0.00083 -0.00013 -0.00026 28 3PZ 0.00145 0.00093 -0.00290 -0.00098 -0.00040 29 4XX 0.00029 0.00175 -0.00001 0.00017 0.00002 30 4YY 0.00084 0.00213 -0.00038 0.00001 -0.00002 31 4ZZ 0.00058 0.00176 0.00000 0.00003 0.00015 32 4XY 0.00002 0.00002 0.00009 -0.00003 0.00004 33 4XZ -0.00004 -0.00002 0.00017 -0.00003 0.00002 34 4YZ -0.00011 -0.00014 0.00014 0.00004 0.00002 35 5 C 1S -0.00821 -0.00688 -0.05141 0.00757 0.97460 36 2S -0.00025 -0.00002 -0.00128 0.00016 0.02790 37 2PX 0.00003 -0.00001 0.00005 -0.00002 -0.00010 38 2PY 0.00001 -0.00002 -0.00010 -0.00002 0.00004 39 2PZ -0.00002 -0.00005 -0.00015 0.00002 -0.00023 40 3S 0.00118 -0.00028 -0.00537 -0.00215 -0.01402 41 3PX -0.00077 -0.00033 -0.00006 0.00033 0.00082 42 3PY 0.00009 0.00012 0.00010 0.00019 -0.00012 43 3PZ -0.00042 0.00024 0.00258 0.00108 0.00219 44 4XX 0.00008 0.00006 0.00047 0.00013 -0.00172 45 4YY 0.00000 0.00008 0.00024 -0.00001 -0.00256 46 4ZZ 0.00002 -0.00002 0.00046 0.00001 -0.00195 47 4XY -0.00002 -0.00001 0.00006 -0.00001 -0.00004 48 4XZ -0.00001 0.00001 -0.00012 0.00006 -0.00011 49 4YZ -0.00001 -0.00003 0.00002 -0.00002 0.00000 50 6 C 1S 0.88932 -0.43275 -0.07673 -0.08502 0.00149 51 2S 0.02506 -0.01198 -0.00217 -0.00255 -0.00008 52 2PX 0.00016 0.00010 -0.00004 0.00007 -0.00003 53 2PY 0.00010 -0.00007 0.00003 0.00002 0.00003 54 2PZ 0.00022 -0.00002 -0.00002 -0.00022 -0.00001 55 3S -0.01467 0.00154 0.00459 0.00655 0.00131 56 3PX -0.00192 -0.00124 0.00102 0.00001 0.00040 57 3PY -0.00077 -0.00001 0.00033 0.00076 0.00016 58 3PZ -0.00223 -0.00011 0.00157 0.00248 0.00062 59 4XX -0.00136 0.00120 -0.00010 -0.00021 0.00000 60 4YY -0.00203 0.00114 0.00013 0.00004 -0.00005 61 4ZZ -0.00154 0.00102 0.00005 -0.00022 0.00002 62 4XY -0.00006 0.00000 0.00000 0.00013 -0.00001 63 4XZ -0.00005 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-0.00008 -0.00041 -0.00011 0.00146 84 10 C 1S 0.07870 -0.03078 -0.00661 0.98961 -0.02073 85 2S 0.00216 -0.00072 0.00005 0.02805 -0.00065 86 2PX -0.00011 0.00002 0.00008 0.00036 0.00003 87 2PY 0.00004 -0.00007 0.00003 0.00002 0.00006 88 2PZ 0.00010 -0.00006 -0.00001 0.00004 -0.00003 89 3S 0.00392 -0.00053 -0.00317 -0.01502 -0.00080 90 3PX 0.00165 -0.00004 -0.00163 -0.00255 -0.00065 91 3PY -0.00072 0.00004 0.00058 0.00097 0.00025 92 3PZ -0.00143 0.00060 0.00014 -0.00016 0.00024 93 4XX -0.00046 0.00010 0.00008 -0.00202 0.00011 94 4YY -0.00031 0.00014 0.00014 -0.00233 0.00006 95 4ZZ -0.00053 0.00019 0.00008 -0.00156 0.00004 96 4XY 0.00004 -0.00001 0.00001 -0.00020 0.00002 97 4XZ 0.00007 0.00002 -0.00002 0.00001 0.00008 98 4YZ -0.00013 0.00002 0.00001 0.00018 -0.00002 99 11 H 1S -0.00021 0.00012 0.00005 -0.00001 0.00002 100 2S 0.00118 -0.00090 0.00014 0.00017 0.00020 101 12 H 1S -0.00002 0.00000 0.00003 -0.00002 -0.00003 102 2S -0.00011 -0.00016 0.00012 0.00041 0.00059 6 7 8 9 10 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.00001 0.03419 0.00679 -0.07322 -0.06840 2 2S 0.00022 0.00403 0.00125 -0.01323 -0.02175 3 2 H 1S -0.00002 0.03051 -0.00279 0.07278 -0.06145 4 2S -0.00021 0.00415 -0.00108 0.01405 -0.02156 5 3 C 1S 0.00807 -0.08731 0.00232 -0.12904 0.06299 6 2S 0.00022 0.16397 -0.00415 0.24833 -0.12379 7 2PX -0.00009 -0.06090 0.00417 -0.03332 -0.03260 8 2PY 0.00006 -0.00760 -0.01660 -0.00409 0.01245 9 2PZ 0.00001 0.00984 -0.11001 0.00073 0.14519 10 3S -0.00315 0.10635 -0.00594 0.19265 -0.11053 11 3PX 0.00143 -0.01027 0.00217 0.00416 -0.02755 12 3PY 0.00027 -0.00056 -0.00211 0.00693 -0.00184 13 3PZ -0.00034 0.00040 -0.01635 -0.00059 0.03791 14 4XX 0.00017 0.00495 -0.00115 0.00551 -0.00426 15 4YY 0.00003 -0.00686 0.00083 -0.00755 0.00229 16 4ZZ 0.00017 0.00788 0.00014 0.01041 -0.00108 17 4XY -0.00002 0.00324 0.00150 0.00594 -0.00480 18 4XZ -0.00009 -0.00182 0.01164 -0.00035 -0.00908 19 4YZ -0.00002 0.00271 0.00220 0.00380 -0.00381 20 4 C 1S 0.00006 -0.08089 -0.11033 -0.07365 0.04209 21 2S -0.00007 0.15270 0.21180 0.14145 -0.08379 22 2PX 0.00002 -0.03030 -0.06670 0.06522 -0.16099 23 2PY 0.00003 0.01673 0.00119 0.01916 -0.02683 24 2PZ -0.00001 0.04408 -0.00962 0.05712 -0.07144 25 3S 0.00182 0.09496 0.16591 0.11892 -0.07062 26 3PX -0.00059 -0.00492 -0.00820 0.00795 -0.04885 27 3PY 0.00023 0.00357 -0.00091 0.00371 -0.00459 28 3PZ 0.00071 0.00607 -0.00358 0.00850 -0.00484 29 4XX -0.00001 0.00673 0.01337 -0.00208 0.00773 30 4YY -0.00004 -0.00609 -0.00744 -0.00406 0.00102 31 4ZZ -0.00003 0.00505 0.00133 0.01099 -0.01074 32 4XY -0.00001 -0.00012 -0.00097 0.00151 -0.00076 33 4XZ 0.00001 0.00081 -0.00194 0.00407 -0.00201 34 4YZ 0.00000 0.00457 0.00416 0.00625 -0.00609 35 5 C 1S -0.19611 -0.10109 0.11050 -0.06220 -0.09578 36 2S -0.00595 0.18943 -0.21025 0.11876 0.18847 37 2PX 0.00023 -0.04136 0.06264 0.08874 -0.00885 38 2PY 0.00001 0.00301 -0.00377 0.00007 -0.00176 39 2PZ 0.00012 -0.05442 -0.00465 -0.06107 0.07991 40 3S 0.00933 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12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 0.00000 -0.00011 101 102 101 12 H 1S 0.21125 102 2S 0.08882 0.09772 Gross orbital populations: 1 1 1 H 1S 0.51844 2 2S 0.29286 3 2 H 1S 0.51571 4 2S 0.29401 5 3 C 1S 1.99656 6 2S 0.66332 7 2PX 0.70161 8 2PY 0.55908 9 2PZ 0.73915 10 3S 0.49664 11 3PX 0.37325 12 3PY 0.42870 13 3PZ 0.18293 14 4XX 0.02617 15 4YY -0.01312 16 4ZZ 0.02062 17 4XY 0.00540 18 4XZ 0.01317 19 4YZ 0.00730 20 4 C 1S 1.99655 21 2S 0.66514 22 2PX 0.73077 23 2PY 0.55896 24 2PZ 0.71102 25 3S 0.50517 26 3PX 0.22359 27 3PY 0.43669 28 3PZ 0.31621 29 4XX 0.02242 30 4YY -0.01422 31 4ZZ 0.02341 32 4XY 0.00670 33 4XZ 0.01549 34 4YZ 0.00509 35 5 C 1S 1.99656 36 2S 0.67059 37 2PX 0.76565 38 2PY 0.55009 39 2PZ 0.73607 40 3S 0.47344 41 3PX 0.19156 42 3PY 0.43973 43 3PZ 0.30083 44 4XX 0.02184 45 4YY -0.01833 46 4ZZ 0.02957 47 4XY 0.00701 48 4XZ 0.01738 49 4YZ 0.00359 50 6 C 1S 1.99655 51 2S 0.66599 52 2PX 0.73158 53 2PY 0.56620 54 2PZ 0.71272 55 3S 0.49707 56 3PX 0.22025 57 3PY 0.42444 58 3PZ 0.32237 59 4XX 0.02153 60 4YY -0.01312 61 4ZZ 0.02367 62 4XY 0.00683 63 4XZ 0.01523 64 4YZ 0.00539 65 7 H 1S 0.52979 66 2S 0.27167 67 8 C 1S 1.99656 68 2S 0.67146 69 2PX 0.76252 70 2PY 0.55582 71 2PZ 0.74413 72 3S 0.46843 73 3PX 0.20712 74 3PY 0.43805 75 3PZ 0.28039 76 4XX 0.02221 77 4YY -0.01817 78 4ZZ 0.02799 79 4XY 0.00692 80 4XZ 0.01814 81 4YZ 0.00417 82 9 H 1S 0.53158 83 2S 0.27269 84 10 C 1S 1.99656 85 2S 0.66544 86 2PX 0.69615 87 2PY 0.57491 88 2PZ 0.75151 89 3S 0.48444 90 3PX 0.37952 91 3PY 0.41394 92 3PZ 0.17258 93 4XX 0.02075 94 4YY -0.00958 95 4ZZ 0.02106 96 4XY 0.00715 97 4XZ 0.01291 98 4YZ 0.00829 99 11 H 1S 0.52912 100 2S 0.26860 101 12 H 1S 0.53274 102 2S 0.27535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.494926 0.000019 0.000512 0.002417 0.003361 -0.025271 2 H 0.000019 0.490205 0.379435 -0.027461 -0.034695 0.002189 3 C 0.000512 0.379435 4.974543 0.525769 0.528410 -0.051323 4 C 0.002417 -0.027461 0.525769 4.949200 -0.047171 0.524747 5 C 0.003361 -0.034695 0.528410 -0.047171 4.915265 -0.026931 6 C -0.025271 0.002189 -0.051323 0.524747 -0.026931 4.935916 7 H -0.000105 -0.001238 -0.029142 0.385262 0.002352 -0.030484 8 C -0.040681 0.002938 -0.056471 -0.028701 0.545971 -0.046767 9 H -0.000176 -0.001896 -0.031653 0.002592 0.387683 0.000071 10 C 0.380737 0.000480 -0.045510 -0.054254 -0.054070 0.526868 11 H -0.001289 -0.000092 0.002515 -0.029511 0.000155 0.384911 12 H -0.003147 -0.000160 0.003686 0.000097 -0.034751 0.002780 7 8 9 10 11 12 1 H -0.000105 -0.040681 -0.000176 0.380737 -0.001289 -0.003147 2 H -0.001238 0.002938 -0.001896 0.000480 -0.000092 -0.000160 3 C -0.029142 -0.056471 -0.031653 -0.045510 0.002515 0.003686 4 C 0.385262 -0.028701 0.002592 -0.054254 -0.029511 0.000097 5 C 0.002352 0.545971 0.387683 -0.054070 0.000155 -0.034751 6 C -0.030484 -0.046767 0.000071 0.526868 0.384911 0.002780 7 H 0.473220 0.000186 -0.000107 0.002834 -0.001319 0.000011 8 C 0.000186 4.919053 -0.033695 0.531529 0.002428 0.389979 9 H -0.000107 -0.033695 0.480764 0.003563 0.000011 -0.002883 10 C 0.002834 0.531529 0.003563 4.966665 -0.029215 -0.034008 11 H -0.001319 0.002428 0.000011 -0.029215 0.469243 -0.000120 12 H 0.000011 0.389979 -0.002883 -0.034008 -0.000120 0.486605 Mulliken atomic charges: 1 1 H 0.188697 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 H 0.190277 23 H 0.000000 24 H 0.000000 25 C -0.200772 26 C -0.202986 27 C -0.185577 28 C -0.196706 29 H 0.198532 30 C -0.185769 31 H 0.195728 32 C -0.195618 33 H 0.202283 34 H 0.191912 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 H 0.000000 23 H 0.000000 24 H 0.000000 25 C -0.010494 26 C -0.004454 27 C 0.010151 28 C 0.005577 29 H 0.000000 30 C 0.006142 31 H 0.000000 32 C -0.006921 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 627.4793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 0.1572 Z= 0.0223 Tot= 0.1587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7629 YY= -38.5294 ZZ= -31.8231 XY= -0.3101 XZ= 0.0344 YZ= 1.2641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6089 YY= -4.1576 ZZ= 2.5487 XY= -0.3101 XZ= 0.0344 YZ= 1.2641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.5785 YYY= 118.9479 ZZZ= -25.1565 XYY= 9.7132 XXY= 37.4844 XXZ= -9.0765 XZZ= 7.9203 YZZ= 30.6519 YYZ= -13.7607 XYZ= -0.5670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.2563 YYYY= -300.0609 ZZZZ= -272.6181 XXXY= -24.3762 XXXZ= 4.9450 YYYX= -23.4279 YYYZ= 16.7944 ZZZX= 5.5223 ZZZY= 9.8751 XXYY= -101.1502 XXZZ= -89.3663 YYZZ= -91.4693 XXYZ= 6.5038 YYXZ= 3.1029 ZZXY= -6.2773 N-N= 2.057547712230D+02 E-N=-9.489750116564D+02 KE= 2.308124224270D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.005292 2 O 0.000000 15.994243 3 O 0.000000 16.005196 4 O 0.000000 16.000507 5 O 0.000000 15.994762 6 O 0.000000 16.002057 7 O 0.000000 1.469764 8 O 0.000000 1.581667 9 O 0.000000 1.580015 10 O 0.000000 1.435748 11 O 0.000000 1.436265 12 O 0.000000 0.928816 13 O 0.000000 1.247608 14 O 0.000000 1.428182 15 O 0.000000 1.203193 16 O 0.000000 1.182872 17 O 0.000000 1.381597 18 O 0.000000 1.358228 19 O 0.000000 0.906313 20 O 0.000000 1.082133 21 O 0.000000 1.097479 22 V 0.000000 1.642631 23 V 0.000000 1.679736 24 V 0.000000 2.141758 25 V 0.000000 0.832940 26 V 0.000000 0.824546 27 V 0.000000 0.814084 28 V 0.000000 0.938380 29 V 0.000000 1.002688 30 V 0.000000 0.943162 31 V 0.000000 1.286188 32 V 0.000000 1.291834 33 V 0.000000 1.267322 34 V 0.000000 1.332576 35 V 0.000000 1.450799 36 V 0.000000 1.446383 37 V 0.000000 1.838863 38 V 0.000000 1.980101 39 V 0.000000 1.814147 40 V 0.000000 1.659405 41 V 0.000000 2.607899 42 V 0.000000 2.324762 43 V 0.000000 1.794870 44 V 0.000000 1.982025 45 V 0.000000 2.003032 46 V 0.000000 2.148311 47 V 0.000000 2.261520 48 V 0.000000 1.941582 49 V 0.000000 2.016669 50 V 0.000000 2.669288 51 V 0.000000 2.706460 52 V 0.000000 2.826121 53 V 0.000000 2.855729 54 V 0.000000 2.474259 55 V 0.000000 2.703615 56 V 0.000000 2.545527 57 V 0.000000 2.715620 58 V 0.000000 2.644873 59 V 0.000000 2.605824 60 V 0.000000 2.273603 61 V 0.000000 2.455743 62 V 0.000000 2.350292 63 V 0.000000 2.636139 64 V 0.000000 2.341392 65 V 0.000000 2.503831 66 V 0.000000 2.490421 67 V 0.000000 2.585957 68 V 0.000000 2.734827 69 V 0.000000 2.746999 70 V 0.000000 2.856899 71 V 0.000000 2.764462 72 V 0.000000 2.783475 73 V 0.000000 3.008948 74 V 0.000000 3.179348 75 V 0.000000 3.221115 76 V 0.000000 3.417948 77 V 0.000000 3.524697 78 V 0.000000 3.604180 79 V 0.000000 3.613492 80 V 0.000000 3.512873 81 V 0.000000 3.465579 82 V 0.000000 3.547091 83 V 0.000000 3.438772 84 V 0.000000 3.678815 85 V 0.000000 3.652490 86 V 0.000000 3.708273 87 V 0.000000 4.187309 88 V 0.000000 5.068538 89 V 0.000000 4.474451 90 V 0.000000 4.270541 91 V 0.000000 4.634700 92 V 0.000000 4.028433 93 V 0.000000 4.685312 94 V 0.000000 4.444913 95 V 0.000000 4.090451 96 V 0.000000 5.175755 97 V 0.000000 10.185455 98 V 0.000000 10.250426 99 V 0.000000 10.247966 100 V 0.000000 10.101454 101 V 0.000000 10.193054 102 V 0.000000 10.268884 Total kinetic energy from orbitals= 2.306438770271D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 8 10:26:31 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 Fri May 8 10:26:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 445816 TIMES. Leave Link 702 at Fri May 8 10:26:34 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= 892477 KCalc= 0 KAssym= 606557 1 0 180452 416388 46366 765 2 0 74276 270009 46888 1020 3 0 3176 18867 4891 135 4 0 99654 176579 30168 780 5 0 24258 59659 13260 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:26:42 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.81293906D-04 6.18305233D-02 8.78410066D-03 Cartesian Forces: Max 0.054224008 RMS 0.010775374 Leave Link 716 at Fri May 8 10:26:42 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 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 Fri May 8 10:26:42 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= 86.705166618 ECS= 2.402082879 EG= 0.201309819 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 89.308559315 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.5929811500 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:26:43 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 10:26:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:26:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_peticycl o_exc_cas_opt_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 10:26:43 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=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.181264140186116 DIIS: error= 2.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.181264140186116 IErMin= 1 ErrMin= 2.26D-02 ErrMax= 2.26D-02 EMaxC= 1.00D-01 BMatC= 2.42D-02 BMatP= 2.42D-02 IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-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=1.01D-02 MaxDP=5.57D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.895425617464554E-01 Delta-E= -0.091721578440 Rises=F Damp=F DIIS: error= 1.03D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.895425617464554E-01 IErMin= 2 ErrMin= 1.03D-02 ErrMax= 1.03D-02 EMaxC= 1.00D-01 BMatC= 4.15D-03 BMatP= 2.42D-02 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 Coeff-Com: -0.604D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.542D+00 0.154D+01 RMSDP=7.15D-03 MaxDP=4.16D-02 DE=-9.17D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.669179235047181E-01 Delta-E= -0.022624638242 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.669179235047181E-01 IErMin= 3 ErrMin= 2.06D-03 ErrMax= 2.06D-03 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 4.15D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02 Coeff-Com: 0.237D+00-0.788D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.232D+00-0.771D+00 0.154D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=1.09D-02 DE=-2.26D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.658010082824774E-01 Delta-E= -0.001116915222 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.658010082824774E-01 IErMin= 4 ErrMin= 3.15D-04 ErrMax= 3.15D-04 EMaxC= 1.00D-01 BMatC= 4.88D-06 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: -0.100D+00 0.344D+00-0.796D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.100D+00 0.343D+00-0.793D+00 0.155D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.16D-04 MaxDP=1.58D-03 DE=-1.12D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.657698014174599E-01 Delta-E= -0.000031206865 Rises=F Damp=F DIIS: error= 4.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.657698014174599E-01 IErMin= 5 ErrMin= 4.82D-05 ErrMax= 4.82D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 4.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01-0.510D-01 0.127D+00-0.359D+00 0.127D+01 Coeff: 0.147D-01-0.510D-01 0.127D+00-0.359D+00 0.127D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=2.46D-04 DE=-3.12D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.657690607651773E-01 Delta-E= -0.000000740652 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.657690607651773E-01 IErMin= 6 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.103D-01-0.285D-01 0.108D+00-0.580D+00 0.149D+01 Coeff: -0.293D-02 0.103D-01-0.285D-01 0.108D+00-0.580D+00 0.149D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.30D-04 DE=-7.41D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.657689472337921E-01 Delta-E= -0.000000113531 Rises=F Damp=F DIIS: error= 8.40D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.657689472337921E-01 IErMin= 7 ErrMin= 8.40D-06 ErrMax= 8.40D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-03-0.189D-02 0.682D-02-0.409D-01 0.291D+00-0.116D+01 Coeff-Com: 0.190D+01 Coeff: 0.519D-03-0.189D-02 0.682D-02-0.409D-01 0.291D+00-0.116D+01 Coeff: 0.190D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.04D-04 DE=-1.14D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.657689112689610E-01 Delta-E= -0.000000035965 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.657689112689610E-01 IErMin= 8 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.541D-03 0.266D-03 0.108D-01-0.115D+00 0.599D+00 Coeff-Com: -0.141D+01 0.191D+01 Coeff: 0.166D-03-0.541D-03 0.266D-03 0.108D-01-0.115D+00 0.599D+00 Coeff: -0.141D+01 0.191D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=6.41D-06 MaxDP=5.16D-05 DE=-3.60D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.657689056242390E-01 Delta-E= -0.000000005645 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.657689056242390E-01 IErMin= 9 ErrMin= 6.03D-07 ErrMax= 6.03D-07 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-04 0.270D-03-0.459D-03-0.116D-02 0.202D-01-0.117D+00 Coeff-Com: 0.332D+00-0.696D+00 0.146D+01 Coeff: -0.787D-04 0.270D-03-0.459D-03-0.116D-02 0.202D-01-0.117D+00 Coeff: 0.332D+00-0.696D+00 0.146D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.00D-05 DE=-5.64D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.657689053603434E-01 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.657689053603434E-01 IErMin=10 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 2.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.543D-04 0.100D-03 0.181D-03-0.374D-02 0.219D-01 Coeff-Com: -0.706D-01 0.182D+00-0.571D+00 0.144D+01 Coeff: 0.155D-04-0.543D-04 0.100D-03 0.181D-03-0.374D-02 0.219D-01 Coeff: -0.706D-01 0.182D+00-0.571D+00 0.144D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=1.76D-06 DE=-2.64D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.657689053433899E-01 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.657689053433899E-01 IErMin=11 ErrMin= 6.14D-08 ErrMax= 6.14D-08 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-05 0.198D-04-0.379D-04-0.671D-04 0.144D-02-0.860D-02 Coeff-Com: 0.302D-01-0.844D-01 0.290D+00-0.964D+00 0.174D+01 Coeff: -0.553D-05 0.198D-04-0.379D-04-0.671D-04 0.144D-02-0.860D-02 Coeff: 0.302D-01-0.844D-01 0.290D+00-0.964D+00 0.174D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.02D-06 DE=-1.70D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.657689053410593E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.657689053410593E-01 IErMin=12 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 2.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-05-0.695D-05 0.153D-04-0.303D-06-0.309D-03 0.221D-02 Coeff-Com: -0.951D-02 0.308D-01-0.114D+00 0.406D+00-0.946D+00 0.163D+01 Coeff: 0.191D-05-0.695D-05 0.153D-04-0.303D-06-0.309D-03 0.221D-02 Coeff: -0.951D-02 0.308D-01-0.114D+00 0.406D+00-0.946D+00 0.163D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=3.12D-07 DE=-2.33D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.657689053408603E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.05D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.657689053408603E-01 IErMin=13 ErrMin= 3.05D-09 ErrMax= 3.05D-09 EMaxC= 1.00D-01 BMatC= 8.35D-16 BMatP= 1.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-06 0.186D-05-0.508D-05 0.136D-04-0.341D-04-0.739D-04 Coeff-Com: 0.143D-02-0.662D-02 0.286D-01-0.111D+00 0.295D+00-0.699D+00 Coeff-Com: 0.149D+01 Coeff: -0.506D-06 0.186D-05-0.508D-05 0.136D-04-0.341D-04-0.739D-04 Coeff: 0.143D-02-0.662D-02 0.286D-01-0.111D+00 0.295D+00-0.699D+00 Coeff: 0.149D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=5.79D-08 DE=-1.99D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.99D-09 MaxDP=5.79D-08 DE=-1.99D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.657689053409E-01 A.U. after 14 cycles Convg = 0.5992D-08 -V/T = 1.0013 KE=-4.965053143887D+01 PE=-1.705093760816D+02 EE= 9.963269527578D+01 Leave Link 502 at Fri May 8 10:26:43 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 -- -1.46701 -1.17084 -1.15075 -0.85329 -0.84788 Alpha occ. eigenvalues -- -0.66117 -0.60123 -0.56728 -0.52942 -0.51665 Alpha occ. eigenvalues -- -0.51088 -0.44202 -0.42478 -0.35826 -0.34579 Alpha virt. eigenvalues -- 0.01449 0.02262 0.09934 0.15111 0.15230 Alpha virt. eigenvalues -- 0.15611 0.16031 0.17025 0.17670 0.18742 Alpha virt. eigenvalues -- 0.19221 0.20399 0.20838 0.21221 0.22614 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.46701 -1.17084 -1.15075 -0.85329 -0.84788 1 1 H 1S 0.09911 0.01390 -0.18289 -0.16322 -0.14117 2 2 H 1S 0.09025 -0.00695 0.18323 -0.15281 -0.16062 3 3 C 1S 0.36300 -0.00591 0.50836 -0.28627 -0.27501 4 1PX -0.11974 0.00445 -0.02209 -0.07886 -0.06605 5 1PY -0.01645 -0.03299 -0.01912 0.01556 -0.05767 6 1PZ 0.01297 -0.20394 -0.00218 0.22090 -0.24230 7 4 C 1S 0.34034 0.43739 0.28599 -0.11010 0.39615 8 1PX -0.06157 -0.11182 0.13142 -0.27953 0.00368 9 1PY 0.02927 0.00146 0.02594 -0.05329 -0.04804 10 1PZ 0.09419 -0.03544 0.09756 -0.14015 -0.14379 11 5 C 1S 0.40161 -0.42526 0.24044 0.36026 -0.09640 12 1PX -0.07161 0.09573 0.16867 -0.03485 -0.30407 13 1PY 0.00264 -0.01615 -0.00681 -0.00286 -0.00548 14 1PZ -0.10515 -0.03312 -0.09865 0.15783 0.13657 15 6 C 1S 0.34802 0.47757 -0.20009 0.39218 -0.10842 16 1PX 0.05291 0.09094 0.15170 -0.00057 0.28748 17 1PY 0.03018 0.00296 -0.03980 -0.04815 -0.07510 18 1PZ 0.10285 -0.01180 -0.09180 -0.13559 -0.12394 19 7 H 1S 0.08725 0.16002 0.10804 -0.06096 0.24128 20 8 C 1S 0.41645 -0.39040 -0.27898 -0.08724 0.35337 21 1PX 0.07274 -0.11307 0.15884 0.29081 0.01250 22 1PY -0.00759 -0.00443 -0.00950 -0.03836 -0.00198 23 1PZ -0.10252 -0.06241 0.10486 0.16652 0.15981 24 9 H 1S 0.10580 -0.16072 0.09143 0.21970 -0.05289 25 10 C 1S 0.38658 0.06947 -0.49194 -0.26315 -0.27657 26 1PX 0.11850 0.01196 -0.00979 0.07589 0.06444 27 1PY -0.02823 -0.04103 0.01319 -0.07401 0.01624 28 1PZ 0.02342 -0.21066 -0.03278 -0.24042 0.22926 29 11 H 1S 0.08898 0.17371 -0.07573 0.23576 -0.06004 30 12 H 1S 0.11137 -0.14946 -0.10987 -0.04895 0.21868 6 7 8 9 10 O O O O O Eigenvalues -- -0.66117 -0.60123 -0.56728 -0.52942 -0.51665 1 1 H 1S -0.24012 0.25374 -0.00288 -0.06407 -0.34060 2 2 H 1S -0.23574 -0.25434 -0.00678 0.03649 0.31596 3 3 C 1S -0.06181 -0.23738 -0.00780 0.00452 -0.04940 4 1PX -0.32110 -0.17024 -0.03477 0.05054 0.42749 5 1PY -0.05100 -0.09852 0.06536 -0.01965 0.09246 6 1PZ -0.01709 0.03971 0.40896 -0.05959 0.03862 7 4 C 1S -0.04145 0.21674 -0.00771 0.03341 -0.03166 8 1PX -0.17078 0.08593 -0.32700 -0.30480 0.08717 9 1PY 0.05877 -0.07670 -0.10206 0.07503 -0.10168 10 1PZ 0.25074 -0.17031 -0.22151 0.24323 -0.27459 11 5 C 1S -0.03869 0.23158 0.00519 -0.04828 -0.02588 12 1PX -0.18472 0.13025 0.31373 0.26910 0.00494 13 1PY -0.02545 -0.03231 0.03559 -0.04332 -0.01872 14 1PZ -0.28896 0.18627 -0.23576 0.30553 0.18775 15 6 C 1S -0.04984 -0.21625 0.00964 0.04841 0.01275 16 1PX 0.16189 0.11367 0.32479 0.29408 -0.03123 17 1PY 0.05285 0.09304 -0.13570 0.06704 -0.01369 18 1PZ 0.26749 0.17679 -0.22756 0.30458 0.21668 19 7 H 1S -0.22048 0.25729 0.01531 -0.27515 0.21461 20 8 C 1S -0.03105 -0.23337 0.01192 -0.02798 0.04506 21 1PX 0.21027 0.10089 -0.28548 -0.30257 0.03160 22 1PY -0.05200 0.01987 0.06818 -0.01803 -0.10663 23 1PZ -0.27477 -0.17261 -0.25048 0.23618 -0.26076 24 9 H 1S -0.24073 0.28017 -0.04269 0.28138 0.11966 25 10 C 1S -0.05559 0.23682 -0.03125 -0.00504 0.05156 26 1PX 0.32490 -0.15238 0.01480 0.06512 0.40244 27 1PY -0.08591 0.12743 0.07820 -0.06683 -0.24107 28 1PZ 0.00152 -0.03285 0.41002 -0.05389 0.04694 29 11 H 1S -0.22893 -0.27402 0.04700 -0.29534 -0.11914 30 12 H 1S -0.24197 -0.26057 -0.02962 0.26646 -0.16769 11 12 13 14 15 O O O O O Eigenvalues -- -0.51088 -0.44202 -0.42478 -0.35826 -0.34579 1 1 H 1S 0.07349 0.00088 -0.30825 -0.00559 0.05061 2 2 H 1S 0.18044 -0.00973 -0.29501 -0.00328 -0.04232 3 3 C 1S -0.01005 0.00454 -0.01867 0.00351 -0.01411 4 1PX 0.11810 -0.03383 -0.32026 -0.01561 -0.19344 5 1PY 0.40183 0.04100 0.06577 0.03439 0.54350 6 1PZ -0.05418 0.35694 -0.02364 0.01543 -0.09246 7 4 C 1S -0.00624 0.00764 0.00381 -0.01874 0.04169 8 1PX -0.15204 -0.00082 0.30123 -0.00951 -0.01513 9 1PY 0.30898 -0.12255 0.17268 0.49245 0.27275 10 1PZ -0.13734 -0.29912 -0.01995 -0.18662 -0.07472 11 5 C 1S -0.01781 -0.01499 0.00454 0.01673 0.03958 12 1PX -0.13325 0.02537 0.31158 0.01216 -0.00350 13 1PY 0.38996 0.00872 0.20522 -0.46752 0.28910 14 1PZ 0.03608 -0.34510 -0.00017 -0.03237 -0.00308 15 6 C 1S 0.00705 -0.01067 0.00481 -0.01918 -0.03666 16 1PX 0.18278 -0.01357 -0.28828 0.04760 -0.02182 17 1PY 0.32524 0.11418 0.18189 0.47934 -0.26653 18 1PZ -0.04447 0.29543 -0.03707 -0.20599 0.08167 19 7 H 1S -0.04503 0.26093 0.13612 0.00609 0.01771 20 8 C 1S -0.00052 0.01528 0.01383 0.01870 -0.04326 21 1PX 0.18005 -0.02399 -0.28609 -0.06627 -0.02900 22 1PY 0.36926 -0.02785 0.23622 -0.46775 -0.26848 23 1PZ -0.00041 0.34168 -0.03264 -0.02330 0.00830 24 9 H 1S -0.04078 -0.28839 0.14480 -0.00379 0.02678 25 10 C 1S 0.00036 0.00036 -0.02263 -0.00385 0.01547 26 1PX 0.06635 -0.02923 0.33431 0.01016 -0.25961 27 1PY 0.36506 -0.07657 0.01640 0.02714 -0.50313 28 1PZ -0.09140 -0.34093 -0.00758 0.01976 0.09509 29 11 H 1S -0.10581 -0.25860 0.13436 0.01565 -0.02405 30 12 H 1S -0.06128 0.29164 0.15273 0.00044 -0.03404 16 17 18 19 20 V V V V V Eigenvalues -- 0.01449 0.02262 0.09934 0.15111 0.15230 1 1 H 1S 0.04891 0.00560 -0.16260 -0.23223 -0.20419 2 2 H 1S 0.04326 -0.00342 0.14888 0.35693 0.16104 3 3 C 1S -0.00987 -0.00054 -0.02134 -0.30741 -0.15299 4 1PX -0.17150 0.02923 -0.18732 -0.10062 -0.00840 5 1PY 0.54338 -0.08187 0.32062 -0.04511 -0.08061 6 1PZ -0.09001 0.00209 -0.06583 0.23235 -0.20725 7 4 C 1S -0.03072 -0.02002 0.02255 0.30689 0.19313 8 1PX 0.02080 -0.00415 -0.11137 -0.07769 -0.01644 9 1PY -0.22210 0.51703 -0.34426 0.11550 -0.04539 10 1PZ 0.06416 -0.18565 0.08392 0.18260 -0.25355 11 5 C 1S -0.02441 0.02072 0.01539 0.17749 0.06952 12 1PX 0.01342 0.00044 -0.10992 0.01443 -0.00212 13 1PY -0.32925 -0.44254 -0.41144 0.03745 0.04402 14 1PZ -0.00015 -0.02331 -0.00436 0.15250 -0.28005 15 6 C 1S -0.02026 0.02737 -0.01937 -0.29862 -0.17906 16 1PX -0.04103 -0.03952 -0.08128 -0.09145 -0.03636 17 1PY -0.30853 -0.45445 0.34513 0.02039 -0.13433 18 1PZ 0.10746 0.18436 -0.11564 0.18322 -0.24365 19 7 H 1S 0.06155 0.01403 0.03163 -0.05325 -0.37540 20 8 C 1S -0.03001 -0.01578 -0.00846 -0.11842 -0.12766 21 1PX -0.03762 0.05889 -0.06528 -0.05291 0.05581 22 1PY -0.21840 0.49380 0.42753 -0.03827 -0.03752 23 1PZ 0.00961 0.01331 -0.03024 0.13876 -0.28947 24 9 H 1S 0.05684 -0.02218 0.05495 -0.29903 0.18617 25 10 C 1S -0.01190 -0.00590 0.02332 0.18672 0.17494 26 1PX 0.23353 -0.01312 -0.23624 -0.04635 -0.06029 27 1PY 0.51170 -0.03082 -0.30620 0.09178 0.01166 28 1PZ -0.09373 0.01902 0.04398 0.07690 -0.29398 29 11 H 1S 0.05382 -0.02025 -0.05315 0.37512 -0.09409 30 12 H 1S 0.06864 0.01420 -0.04736 -0.03699 0.38689 21 22 23 24 25 V V V V V Eigenvalues -- 0.15611 0.16031 0.17025 0.17670 0.18742 1 1 H 1S 0.28668 0.41628 -0.18883 0.11504 -0.26086 2 2 H 1S -0.23098 0.39594 -0.18710 -0.13085 -0.26143 3 3 C 1S -0.08100 -0.21399 0.34634 0.05151 -0.11130 4 1PX 0.26977 -0.22179 -0.07126 0.08777 0.41677 5 1PY 0.20663 -0.13023 -0.03973 0.07919 0.10675 6 1PZ -0.02450 -0.00141 0.02021 0.24668 -0.00157 7 4 C 1S 0.09122 -0.11699 -0.21386 0.32623 -0.00642 8 1PX 0.26890 -0.06093 -0.24325 -0.10346 -0.06599 9 1PY -0.10594 0.07485 -0.00939 -0.01301 0.09062 10 1PZ 0.04726 0.15307 -0.07289 -0.05944 0.33119 11 5 C 1S 0.12132 -0.12533 -0.22340 -0.37532 0.05838 12 1PX 0.26261 -0.05547 -0.19157 0.10857 0.03688 13 1PY -0.13073 0.03771 0.00996 -0.03933 -0.00935 14 1PZ 0.02892 -0.19800 0.10724 -0.09480 -0.21967 15 6 C 1S -0.08557 -0.04428 -0.31494 -0.26231 0.04260 16 1PX 0.26626 0.02692 0.23662 -0.15957 0.00020 17 1PY 0.11165 0.09110 -0.02250 0.03666 0.06828 18 1PZ 0.00259 0.14136 -0.03467 0.10448 0.23181 19 7 H 1S -0.20971 0.26403 0.22959 -0.24197 0.26815 20 8 C 1S -0.11748 -0.08298 -0.19693 0.39201 0.03191 21 1PX 0.27269 0.07417 0.18713 0.10020 0.04474 22 1PY 0.10527 0.01939 0.00415 0.02132 -0.02571 23 1PZ -0.01579 -0.17948 0.10835 0.03452 -0.29734 24 9 H 1S -0.24941 0.29473 0.16770 0.30805 0.10324 25 10 C 1S 0.03421 -0.25994 0.36177 -0.12699 -0.11184 26 1PX 0.25411 0.18615 0.06927 0.00779 -0.39962 27 1PY -0.25122 -0.14870 -0.06326 -0.05240 0.15235 28 1PZ 0.06184 0.03513 -0.03169 -0.21664 -0.01482 29 11 H 1S 0.23432 0.18324 0.32231 0.21135 0.13848 30 12 H 1S 0.24938 0.24594 0.16113 -0.26885 0.20259 26 27 28 29 30 V V V V V Eigenvalues -- 0.19221 0.20399 0.20838 0.21221 0.22614 1 1 H 1S 0.06728 -0.15519 0.00226 -0.15812 0.11949 2 2 H 1S -0.01163 0.16353 -0.08343 0.09822 -0.12110 3 3 C 1S 0.05236 -0.18492 0.08561 -0.12183 -0.15458 4 1PX -0.03982 -0.09231 0.01504 -0.03247 0.32445 5 1PY 0.01347 0.04427 0.07968 -0.01885 0.06403 6 1PZ 0.12392 0.27699 0.50285 -0.14376 -0.00646 7 4 C 1S 0.08770 -0.09181 0.22424 0.00053 0.12240 8 1PX -0.32644 0.41130 0.22892 -0.00688 -0.18038 9 1PY 0.06876 0.10712 0.03297 -0.02299 0.08190 10 1PZ 0.20354 0.32013 0.05660 -0.02543 0.28314 11 5 C 1S -0.11452 -0.18210 -0.17726 -0.18387 0.16340 12 1PX 0.25874 0.08658 -0.42032 0.33051 -0.17683 13 1PY -0.01204 -0.02690 -0.00627 -0.00160 -0.00525 14 1PZ 0.33433 -0.01388 0.12656 -0.25924 -0.32327 15 6 C 1S -0.08107 0.08908 0.18169 0.15199 -0.13778 16 1PX -0.33403 0.42348 -0.14873 -0.14656 -0.15698 17 1PY -0.07781 -0.13903 0.02271 0.05005 -0.08553 18 1PZ -0.30118 -0.29503 0.01122 0.04219 -0.30940 19 7 H 1S 0.22158 0.10635 -0.19380 -0.01609 0.15343 20 8 C 1S 0.08947 0.17824 -0.30200 -0.01952 -0.16051 21 1PX 0.29993 0.08952 0.04607 0.48667 -0.21104 22 1PY -0.02331 0.01783 -0.01098 -0.05607 0.03481 23 1PZ -0.22381 0.03926 -0.07449 0.35521 0.29951 24 9 H 1S -0.25232 0.09569 0.17332 0.16530 0.14664 25 10 C 1S -0.00798 0.19321 -0.01401 0.18480 0.16792 26 1PX 0.06545 -0.07274 0.00965 -0.04849 0.32248 27 1PY -0.04444 -0.04643 0.05091 0.09097 -0.10357 28 1PZ -0.09584 -0.26880 0.28510 0.46466 -0.00112 29 11 H 1S -0.28958 -0.10698 -0.15947 -0.11501 -0.15182 30 12 H 1S 0.21781 -0.10206 0.25138 -0.00639 -0.14819 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.87042 2 2 H 1S 0.01430 0.86775 3 3 C 1S 0.00784 0.55531 1.22238 4 1PX -0.00549 0.77656 0.06595 0.99870 5 1PY 0.00088 0.19371 0.00931 -0.01286 0.98971 6 1PZ -0.00096 0.01224 -0.00313 0.00184 -0.01203 7 4 C 1S 0.04751 -0.04968 0.28236 -0.21552 -0.10661 8 1PX -0.07547 -0.03430 0.21448 -0.02422 -0.11864 9 1PY -0.01876 -0.01391 0.12799 -0.22750 0.56719 10 1PZ 0.00476 -0.06650 0.41156 -0.24859 -0.30516 11 5 C 1S 0.04771 -0.04441 0.28374 -0.25798 0.01332 12 1PX -0.07296 -0.03698 0.25508 -0.09169 -0.01888 13 1PY -0.01572 0.01188 -0.00764 -0.13200 0.63684 14 1PZ -0.00330 0.05917 -0.41054 0.35045 -0.02166 15 6 C 1S -0.04815 0.04593 -0.01298 0.01707 0.00307 16 1PX 0.04003 0.07273 -0.03161 0.01702 0.02692 17 1PY -0.01557 -0.01726 0.00225 -0.00829 -0.00120 18 1PZ -0.06377 0.00705 -0.00362 -0.01495 0.00543 19 7 H 1S -0.02891 -0.02054 -0.04759 0.03958 -0.00020 20 8 C 1S -0.04141 0.04602 -0.01038 0.01660 -0.00368 21 1PX 0.02443 0.06844 -0.02584 0.01462 0.01471 22 1PY 0.01119 -0.02742 0.00204 -0.00632 -0.00723 23 1PZ 0.05504 0.00368 0.00134 0.02076 -0.00716 24 9 H 1S -0.02627 -0.02439 -0.04488 0.04133 -0.01712 25 10 C 1S 0.55069 0.00838 -0.02739 0.01732 0.00376 26 1PX -0.75429 0.00610 -0.01686 0.04818 -0.12529 27 1PY 0.27845 0.00107 0.00470 0.08352 -0.30490 28 1PZ -0.02025 0.00108 -0.00192 -0.01309 0.05349 29 11 H 1S -0.02168 -0.02752 0.04590 -0.02506 -0.03779 30 12 H 1S -0.02953 -0.02787 0.05086 -0.03345 -0.02789 6 7 8 9 10 6 1PZ 0.92623 7 4 C 1S -0.40787 1.22213 8 1PX -0.28943 0.03375 0.93975 9 1PY -0.27296 -0.01551 -0.00499 0.99922 10 1PZ -0.41889 -0.05396 -0.03088 -0.01063 0.96923 11 5 C 1S 0.40063 -0.01220 -0.01208 -0.00521 -0.02889 12 1PX 0.35074 -0.01348 -0.00583 0.00054 -0.03297 13 1PY -0.07441 0.00437 0.01124 -0.00045 -0.01485 14 1PZ -0.42601 0.02858 0.02877 0.02520 0.03048 15 6 C 1S 0.02612 0.27807 -0.47379 -0.02023 -0.00825 16 1PX 0.04538 0.47442 -0.64691 0.02114 -0.03571 17 1PY 0.00216 -0.04625 0.06439 0.60708 -0.17613 18 1PZ 0.00325 0.02275 -0.02717 -0.19103 0.18149 19 7 H 1S 0.06416 0.57019 0.42700 -0.18806 -0.63690 20 8 C 1S -0.02055 -0.02589 0.01111 -0.00400 -0.01527 21 1PX -0.04424 -0.00893 -0.00716 -0.06710 0.00598 22 1PY 0.00285 0.00175 0.03694 -0.29132 0.11560 23 1PZ 0.00423 0.01620 -0.01912 -0.01375 0.00747 24 9 H 1S -0.05150 0.04631 0.03073 0.05383 0.05208 25 10 C 1S -0.00035 -0.01325 0.03068 0.00117 -0.00055 26 1PX 0.01722 -0.01523 0.01078 0.01068 0.01963 27 1PY 0.04062 0.00499 -0.02986 0.00092 0.00493 28 1PZ -0.03798 0.02330 -0.04104 0.00233 0.00050 29 11 H 1S -0.05903 -0.04719 0.07166 0.01457 -0.00352 30 12 H 1S 0.06929 0.00578 -0.00344 0.00151 0.00441 11 12 13 14 15 11 5 C 1S 1.19918 12 1PX 0.03428 0.94803 13 1PY -0.00094 0.00859 1.00391 14 1PZ 0.05836 0.02702 0.00238 0.97855 15 6 C 1S -0.02434 0.00737 0.00464 0.01625 1.21707 16 1PX -0.00989 -0.00995 -0.05776 0.01458 -0.03129 17 1PY -0.00421 0.03335 -0.29395 -0.01526 -0.01865 18 1PZ -0.01515 0.00553 0.12366 0.01239 -0.06029 19 7 H 1S 0.04396 0.03432 0.03286 -0.05899 -0.04640 20 8 C 1S 0.29310 -0.48349 -0.00347 -0.02401 -0.01148 21 1PX 0.48036 -0.62830 0.05534 -0.03216 0.01083 22 1PY -0.06004 0.09520 0.67883 0.02309 0.00378 23 1PZ 0.02910 -0.05029 0.01279 0.12583 0.02913 24 9 H 1S 0.56214 0.37573 0.00771 0.70189 0.00480 25 10 C 1S -0.00908 0.02456 -0.00162 0.00386 0.28800 26 1PX -0.01878 0.01734 0.00173 -0.01704 0.21716 27 1PY -0.00196 -0.01520 -0.00841 -0.00345 -0.14056 28 1PZ -0.02192 0.04436 -0.00346 0.00733 -0.39395 29 11 H 1S 0.00609 -0.00304 -0.00248 -0.00446 0.57318 30 12 H 1S -0.04086 0.06002 0.01493 0.00346 0.04755 16 17 18 19 20 16 1PX 0.93647 17 1PY 0.00713 0.99543 18 1PZ 0.02830 -0.01301 0.97386 19 7 H 1S -0.07049 0.02110 -0.00903 0.86525 20 8 C 1S 0.01215 -0.00540 -0.02664 0.00780 1.19437 21 1PX -0.00581 -0.00226 0.02757 0.00347 -0.03763 22 1PY -0.01082 -0.00108 -0.01579 -0.00036 0.00575 23 1PZ -0.02759 0.02980 0.02849 -0.00615 0.05161 24 9 H 1S 0.00298 0.00005 0.00370 -0.02649 -0.04214 25 10 C 1S -0.23294 0.15451 0.40157 0.04684 0.28767 26 1PX -0.01337 0.29693 0.22205 0.02062 0.24218 27 1PY 0.18128 0.51290 -0.34518 -0.04506 -0.00243 28 1PZ 0.28898 -0.30606 -0.37107 -0.05382 0.42050 29 11 H 1S -0.39549 -0.17672 -0.65696 -0.01969 0.04478 30 12 H 1S -0.02942 0.06160 0.04792 0.01055 0.55594 21 22 23 24 25 21 1PX 0.95307 22 1PY -0.00139 1.00977 23 1PZ -0.02866 0.00394 0.97781 24 9 H 1S -0.06055 0.01964 -0.00460 0.86949 25 10 C 1S -0.21448 0.00911 -0.42981 0.04885 1.21124 26 1PX -0.01164 0.20468 -0.34109 0.03012 -0.06427 27 1PY 0.08820 0.61103 -0.01089 -0.02184 0.01398 28 1PZ -0.31834 -0.05559 -0.46876 0.07039 -0.01233 29 11 H 1S -0.02524 0.03409 -0.06352 0.01232 -0.04722 30 12 H 1S -0.43870 0.07006 0.66624 -0.03109 -0.04421 26 27 28 29 30 26 1PX 1.00783 27 1PY 0.01352 0.98798 28 1PZ 0.00187 -0.01119 0.92948 29 11 H 1S -0.03972 0.00745 0.06123 0.86216 30 12 H 1S -0.03862 -0.01693 -0.04959 -0.02661 0.87354 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.87042 2 2 H 1S 0.00000 0.86775 3 3 C 1S 0.00000 0.00000 1.22238 4 1PX 0.00000 0.00000 0.00000 0.99870 5 1PY 0.00000 0.00000 0.00000 0.00000 0.98971 6 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PZ 0.92623 7 4 C 1S 0.00000 1.22213 8 1PX 0.00000 0.00000 0.93975 9 1PY 0.00000 0.00000 0.00000 0.99922 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.96923 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 1.19918 12 1PX 0.00000 0.94803 13 1PY 0.00000 0.00000 1.00391 14 1PZ 0.00000 0.00000 0.00000 0.97855 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.21707 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 0.93647 17 1PY 0.00000 0.99543 18 1PZ 0.00000 0.00000 0.97386 19 7 H 1S 0.00000 0.00000 0.00000 0.86525 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.19437 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 0.95307 22 1PY 0.00000 1.00977 23 1PZ 0.00000 0.00000 0.97781 24 9 H 1S 0.00000 0.00000 0.00000 0.86949 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.21124 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00783 27 1PY 0.00000 0.98798 28 1PZ 0.00000 0.00000 0.92948 29 11 H 1S 0.00000 0.00000 0.00000 0.86216 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87354 Gross orbital populations: 1 1 1 H 1S 0.87042 2 2 H 1S 0.86775 3 3 C 1S 1.22238 4 1PX 0.99870 5 1PY 0.98971 6 1PZ 0.92623 7 4 C 1S 1.22213 8 1PX 0.93975 9 1PY 0.99922 10 1PZ 0.96923 11 5 C 1S 1.19918 12 1PX 0.94803 13 1PY 1.00391 14 1PZ 0.97855 15 6 C 1S 1.21707 16 1PX 0.93647 17 1PY 0.99543 18 1PZ 0.97386 19 7 H 1S 0.86525 20 8 C 1S 1.19437 21 1PX 0.95307 22 1PY 1.00977 23 1PZ 0.97781 24 9 H 1S 0.86949 25 10 C 1S 1.21124 26 1PX 1.00783 27 1PY 0.98798 28 1PZ 0.92948 29 11 H 1S 0.86216 30 12 H 1S 0.87354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.870420 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867750 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137023 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130332 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129662 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122832 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 0.865246 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.135013 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869490 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.136526 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862162 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873544 Mulliken atomic charges: 1 1 H 0.129580 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 H 0.132250 23 H 0.000000 24 H 0.000000 25 C -0.137023 26 C -0.130332 27 C -0.129662 28 C -0.122832 29 H 0.134754 30 C -0.135013 31 H 0.130510 32 C -0.136526 33 H 0.137838 34 H 0.126456 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 H 0.000000 23 H 0.000000 24 H 0.000000 25 C -0.004773 26 C 0.004422 27 C 0.000848 28 C 0.015005 29 H 0.000000 30 C -0.008556 31 H 0.000000 32 C -0.006946 33 H 0.000000 34 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= 0.0286 Y= 0.1869 Z= -0.0346 Tot= 0.1922 N-N= 1.205929811500D+02 E-N=-1.705093760781D+02 KE=-4.965053143887D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.467008 -2.535195 2 O -1.170839 -2.198490 3 O -1.150754 -2.181558 4 O -0.853290 -1.819932 5 O -0.847880 -1.817507 6 O -0.661170 -1.427494 7 O -0.601230 -1.321904 8 O -0.567283 -1.656042 9 O -0.529418 -1.310714 10 O -0.516648 -1.303571 11 O -0.510880 -1.605399 12 O -0.442023 -1.248997 13 O -0.424781 -1.287657 14 O -0.358264 -1.563655 15 O -0.345790 -1.547152 16 V 0.014490 -1.427578 17 V 0.022618 -1.439530 18 V 0.099343 -1.340503 19 V 0.151106 -0.978960 20 V 0.152295 -0.955756 21 V 0.156111 -0.984441 22 V 0.160312 -0.764589 23 V 0.170253 -1.122887 24 V 0.176696 -1.098663 25 V 0.187423 -1.045700 26 V 0.192210 -1.073755 27 V 0.203993 -1.238537 28 V 0.208381 -1.170888 29 V 0.212214 -1.240042 30 V 0.226143 -1.206746 Total kinetic energy from orbitals=-4.965053143887D+01 Leave Link 601 at Fri May 8 10:26:43 2009, MaxMem= 157286400 cpu: 0.0 (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 Fri May 8 10:26:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:26:43 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 Fri May 8 10:26:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.12598294D-02 7.35403507D-02-1.36081734D-02 Cartesian Forces: Max 0.053647846 RMS 0.011924810 Leave Link 716 at Fri May 8 10:26:43 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.065768905341 ONIOM: gridpoint 2 method: high system: model energy: -230.738992213526 ONIOM: gridpoint 3 method: low system: real energy: 0.138844249808 ONIOM: extrapolated energy = -230.665916869059 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-2.99090558D-02 4.57996221D-02 4.98549198D-03 ONIOM: Dipole moment (Debye): X= -0.0760 Y= 0.1164 Z= 0.0127 Tot= 0.1396 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:26:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.99090558D-02 4.57996221D-02 4.98549198D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049809743 -0.004734382 -0.026706022 2 1 -0.015631519 0.004403087 0.032534870 3 1 -0.018492472 -0.015712253 -0.021915864 4 6 0.024519433 -0.017060269 0.027109542 5 1 -0.002468901 0.000564562 -0.036620304 6 1 -0.016419329 0.022379451 0.014782998 7 6 -0.033911471 0.106210560 -0.023833640 8 1 0.018068856 0.006953398 -0.012446023 9 1 -0.000341221 0.006044396 0.036931560 10 6 0.017895293 -0.044997561 0.019779000 11 1 -0.004860128 0.025042522 0.020485262 12 1 -0.008465925 0.007332088 -0.032935203 13 6 -0.028183115 -0.018658667 -0.046607800 14 1 0.017838077 0.026571546 -0.005818446 15 1 0.005843431 -0.014410973 0.029801381 16 6 0.062200906 0.036413902 0.028799231 17 1 -0.017613179 -0.000436205 -0.022962853 18 1 0.001301241 0.015798835 -0.031358057 19 6 -0.039581714 0.019335868 0.030820567 20 1 0.003819272 -0.021191221 -0.029124323 21 1 0.025133104 0.021068325 0.002151650 22 6 -0.056406720 -0.018341474 -0.038589164 23 1 0.020320286 -0.026851496 0.000487288 24 1 0.004554571 0.020839168 0.029506717 25 6 0.064074700 -0.026608597 0.007541456 26 6 -0.012260547 -0.023276227 0.007321047 27 6 0.042343532 -0.007378415 0.015390474 28 6 0.013120797 -0.017155114 -0.005982803 29 1 0.002269888 0.001212378 -0.004503749 30 6 -0.024313134 -0.025855893 0.052844267 31 1 0.004157437 0.006786295 0.003130360 32 6 -0.094085248 -0.054731970 -0.019941132 33 1 -0.000940109 0.005418567 -0.004619624 34 1 -0.003295834 0.005025770 0.004547335 ------------------------------------------------------------------- Cartesian Forces: Max 0.106210560 RMS 0.028106079 Leave Link 716 at Fri May 8 10:26:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.111620088 RMS 0.024329208 Search for a local minimum. Step number 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24329D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00231 0.00244 0.00283 0.00386 0.00540 Eigenvalues --- 0.00896 0.01553 0.01814 0.01869 0.01944 Eigenvalues --- 0.02044 0.02079 0.02568 0.02620 0.02709 Eigenvalues --- 0.02781 0.03174 0.03627 0.03704 0.04249 Eigenvalues --- 0.04521 0.04605 0.04763 0.04825 0.04904 Eigenvalues --- 0.05025 0.05333 0.05367 0.05833 0.06015 Eigenvalues --- 0.06529 0.06605 0.06736 0.06824 0.07128 Eigenvalues --- 0.07424 0.08003 0.08090 0.08627 0.08684 Eigenvalues --- 0.09048 0.09826 0.10894 0.11216 0.11592 Eigenvalues --- 0.12220 0.12599 0.14207 0.15980 0.15983 Eigenvalues --- 0.15991 0.15994 0.18059 0.20568 0.21736 Eigenvalues --- 0.21893 0.21963 0.21990 0.22821 0.23570 Eigenvalues --- 0.23946 0.26280 0.26819 0.27453 0.27856 Eigenvalues --- 0.28182 0.28424 0.28935 0.29555 0.29696 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 --- 0.40204 0.41565 0.45029 0.47067 0.50863 Eigenvalues --- 0.555221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57308773D-01 EMin= 2.30858233D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.08429458 RMS(Int)= 0.00153460 Iteration 2 RMS(Cart)= 0.00264745 RMS(Int)= 0.00053296 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00053296 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03582 0.00000 0.02197 0.02197 2.04398 R2 2.02201 0.03212 0.00000 0.01971 0.01971 2.04171 R3 2.91056 0.09898 0.00000 0.06989 0.07030 2.98086 R4 2.88204 -0.00343 0.00000 0.00040 0.00015 2.88219 R5 2.02201 0.03650 0.00000 0.02239 0.02239 2.04440 R6 2.02201 0.03089 0.00000 0.01895 0.01895 2.04096 R7 2.91600 0.01972 0.00000 0.01254 0.01341 2.92941 R8 2.02201 0.00854 0.00000 0.00524 0.00524 2.02725 R9 2.02201 0.03641 0.00000 0.02233 0.02233 2.04434 R10 2.91551 -0.00063 0.00000 -0.00165 -0.00111 2.91440 R11 2.02201 0.03235 0.00000 0.01985 0.01985 2.04185 R12 2.02201 0.03463 0.00000 0.02124 0.02124 2.04325 R13 2.93098 0.03257 0.00000 0.02107 0.02157 2.95255 R14 2.02201 0.03236 0.00000 0.01985 0.01985 2.04186 R15 2.02201 0.03351 0.00000 0.02056 0.02056 2.04256 R16 2.95365 0.01861 0.00000 0.01072 0.00994 2.96359 R17 2.02201 0.01251 0.00000 0.00767 0.00767 2.02968 R18 2.02201 0.03510 0.00000 0.02153 0.02153 2.04354 R19 2.93461 0.02817 0.00000 0.01791 0.01816 2.95277 R20 2.02201 0.03612 0.00000 0.02216 0.02216 2.04416 R21 2.02201 0.03268 0.00000 0.02004 0.02004 2.04205 R22 2.88497 0.05474 0.00000 0.04004 0.04026 2.92522 R23 2.02201 0.03346 0.00000 0.02052 0.02052 2.04253 R24 2.02201 0.03636 0.00000 0.02231 0.02231 2.04431 R25 2.89744 -0.01326 0.00000 -0.00726 -0.00801 2.88942 R26 2.67164 0.01652 0.00000 0.00710 0.00653 2.67817 R27 2.60894 0.02256 0.00000 0.01345 0.01365 2.62258 R28 2.66095 0.00405 0.00000 0.00129 0.00107 2.66202 R29 2.02201 0.00452 0.00000 0.00277 0.00277 2.02478 R30 2.52864 0.06286 0.00000 0.03157 0.03118 2.55982 R31 2.02201 0.00454 0.00000 0.00278 0.00278 2.02479 R32 2.63540 0.01287 0.00000 0.00815 0.00855 2.64394 R33 2.02201 0.00290 0.00000 0.00178 0.00178 2.02378 R34 2.56798 0.06964 0.00000 0.03494 0.03439 2.60237 R35 2.02201 0.00589 0.00000 0.00361 0.00361 2.02562 A1 1.88771 0.01096 0.00000 0.00679 0.00628 1.89399 A2 1.96749 -0.00947 0.00000 -0.01136 -0.01197 1.95552 A3 1.88312 -0.01721 0.00000 -0.01148 -0.01102 1.87211 A4 1.94720 -0.02608 0.00000 -0.02265 -0.02183 1.92537 A5 2.03248 -0.02039 0.00000 -0.02431 -0.02454 2.00794 A6 1.74450 0.06331 0.00000 0.06454 0.06425 1.80875 A7 1.93010 -0.02501 0.00000 -0.02122 -0.02160 1.90850 A8 1.96061 -0.02391 0.00000 -0.01858 -0.01838 1.94223 A9 1.78560 0.08241 0.00000 0.07127 0.07194 1.85753 A10 1.89315 0.01537 0.00000 0.00874 0.00822 1.90137 A11 1.86820 -0.02210 0.00000 -0.01407 -0.01355 1.85465 A12 2.02247 -0.02675 0.00000 -0.02558 -0.02628 1.99619 A13 1.83122 -0.02414 0.00000 -0.01651 -0.01533 1.81589 A14 1.92248 -0.02874 0.00000 -0.01959 -0.01993 1.90255 A15 2.02660 0.11162 0.00000 0.08793 0.08827 2.11486 A16 1.92742 0.02041 0.00000 0.01361 0.01270 1.94013 A17 1.86640 -0.04680 0.00000 -0.04224 -0.04234 1.82406 A18 1.88776 -0.03295 0.00000 -0.02419 -0.02457 1.86319 A19 1.92572 -0.00017 0.00000 -0.00287 -0.00262 1.92309 A20 1.95662 0.02339 0.00000 0.02187 0.02122 1.97784 A21 1.80357 -0.03912 0.00000 -0.03389 -0.03316 1.77041 A22 1.89555 -0.00596 0.00000 -0.00264 -0.00263 1.89292 A23 1.98881 0.01470 0.00000 0.01039 0.00967 1.99848 A24 1.89349 0.00761 0.00000 0.00745 0.00771 1.90120 A25 1.97139 0.00441 0.00000 0.00817 0.00843 1.97982 A26 1.90499 -0.02847 0.00000 -0.02544 -0.02504 1.87995 A27 1.81432 0.04092 0.00000 0.03095 0.02999 1.84431 A28 1.89685 0.00833 0.00000 0.00480 0.00460 1.90145 A29 1.92055 -0.02662 0.00000 -0.02198 -0.02137 1.89917 A30 1.95585 0.00202 0.00000 0.00417 0.00415 1.96000 A31 1.88353 0.00356 0.00000 0.00611 0.00505 1.88858 A32 1.87485 -0.01891 0.00000 -0.01623 -0.01632 1.85853 A33 2.02045 0.03221 0.00000 0.02561 0.02749 2.04794 A34 1.92638 -0.00208 0.00000 -0.00606 -0.00582 1.92056 A35 1.84812 -0.01683 0.00000 -0.01356 -0.01407 1.83405 A36 1.91005 0.00167 0.00000 0.00352 0.00286 1.91291 A37 1.88815 -0.00828 0.00000 -0.00570 -0.00681 1.88134 A38 1.97047 -0.02969 0.00000 -0.02870 -0.02785 1.94261 A39 1.84370 0.06308 0.00000 0.06012 0.06071 1.90440 A40 1.90107 0.01051 0.00000 0.00630 0.00602 1.90708 A41 1.91139 -0.02152 0.00000 -0.01924 -0.01896 1.89242 A42 1.94730 -0.01381 0.00000 -0.01224 -0.01275 1.93455 A43 1.95653 0.00227 0.00000 0.00091 0.00073 1.95725 A44 1.91696 -0.03417 0.00000 -0.03060 -0.03006 1.88689 A45 1.81716 0.06057 0.00000 0.06062 0.06032 1.87748 A46 1.89734 0.00913 0.00000 0.00519 0.00482 1.90215 A47 1.97892 -0.03043 0.00000 -0.02899 -0.02831 1.95061 A48 1.89493 -0.00787 0.00000 -0.00721 -0.00776 1.88717 A49 2.13510 0.00950 0.00000 0.00913 0.00950 2.14460 A50 2.05562 -0.00830 0.00000 -0.00418 -0.00512 2.05050 A51 2.09062 -0.00187 0.00000 -0.00576 -0.00531 2.08531 A52 2.05664 0.01685 0.00000 0.00835 0.00748 2.06412 A53 2.11381 -0.00803 0.00000 -0.00399 -0.00366 2.11015 A54 2.11227 -0.00933 0.00000 -0.00499 -0.00469 2.10758 A55 2.06034 -0.01004 0.00000 -0.00429 -0.00432 2.05602 A56 2.11197 0.00284 0.00000 -0.00001 -0.00016 2.11181 A57 2.11010 0.00631 0.00000 0.00322 0.00302 2.11312 A58 2.02212 0.00045 0.00000 0.00034 0.00028 2.02240 A59 2.12904 -0.00151 0.00000 -0.00144 -0.00168 2.12737 A60 2.13115 -0.00009 0.00000 -0.00021 -0.00042 2.13073 A61 2.10260 -0.01195 0.00000 -0.00746 -0.00815 2.09445 A62 2.08914 0.00577 0.00000 0.00348 0.00366 2.09280 A63 2.09088 0.00555 0.00000 0.00318 0.00337 2.09425 A64 2.18204 -0.01719 0.00000 -0.01444 -0.01483 2.16722 A65 1.98749 0.02403 0.00000 0.02134 0.02115 2.00864 A66 2.11102 -0.00820 0.00000 -0.00855 -0.00825 2.10276 D1 -2.82049 0.01755 0.00000 0.02126 0.02096 -2.79954 D2 -0.70265 0.00300 0.00000 0.00458 0.00442 -0.69823 D3 1.47782 0.01115 0.00000 0.00982 0.00928 1.48710 D4 -0.69242 0.00567 0.00000 0.00511 0.00502 -0.68740 D5 1.42542 -0.00887 0.00000 -0.01157 -0.01152 1.41390 D6 -2.67729 -0.00072 0.00000 -0.00634 -0.00666 -2.68395 D7 1.46753 0.00683 0.00000 0.00402 0.00341 1.47094 D8 -2.69781 -0.00771 0.00000 -0.01266 -0.01313 -2.71094 D9 -0.51734 0.00044 0.00000 -0.00743 -0.00827 -0.52561 D10 2.86092 0.00936 0.00000 0.00934 0.00922 2.87014 D11 -0.35839 -0.01088 0.00000 -0.01512 -0.01555 -0.37394 D12 0.73573 0.02252 0.00000 0.02617 0.02572 0.76145 D13 -2.48358 0.00229 0.00000 0.00172 0.00095 -2.48263 D14 -1.36345 0.02147 0.00000 0.02203 0.02161 -1.34184 D15 1.70042 0.00124 0.00000 -0.00242 -0.00316 1.69727 D16 1.00233 -0.00431 0.00000 -0.00305 -0.00312 0.99921 D17 -1.07212 -0.00017 0.00000 0.00016 0.00018 -1.07194 D18 3.05834 -0.01694 0.00000 -0.01795 -0.01799 3.04035 D19 -1.02773 -0.00470 0.00000 -0.00583 -0.00598 -1.03371 D20 -3.10218 -0.00056 0.00000 -0.00261 -0.00268 -3.10486 D21 1.02828 -0.01733 0.00000 -0.02073 -0.02085 1.00743 D22 3.14136 0.00954 0.00000 0.01015 0.00982 -3.13200 D23 1.06691 0.01368 0.00000 0.01336 0.01313 1.08004 D24 -1.08581 -0.00309 0.00000 -0.00475 -0.00505 -1.09086 D25 1.36341 0.01434 0.00000 0.01810 0.01800 1.38141 D26 -0.75168 0.00618 0.00000 0.00862 0.00865 -0.74304 D27 -2.78708 0.00868 0.00000 0.00903 0.00910 -2.77798 D28 -2.88327 0.01665 0.00000 0.01930 0.01852 -2.86474 D29 1.28482 0.00849 0.00000 0.00983 0.00917 1.29399 D30 -0.75058 0.01099 0.00000 0.01023 0.00962 -0.74095 D31 -0.80729 -0.00218 0.00000 -0.00042 -0.00039 -0.80768 D32 -2.92238 -0.01033 0.00000 -0.00989 -0.00975 -2.93213 D33 1.32540 -0.00783 0.00000 -0.00949 -0.00929 1.31611 D34 -3.02706 0.02088 0.00000 0.02616 0.02567 -3.00139 D35 -0.91496 0.01436 0.00000 0.01976 0.01944 -0.89552 D36 1.17478 0.02509 0.00000 0.02906 0.02794 1.20271 D37 -0.93716 0.00311 0.00000 0.00623 0.00621 -0.93095 D38 1.17494 -0.00340 0.00000 -0.00017 -0.00002 1.17492 D39 -3.01851 0.00733 0.00000 0.00912 0.00847 -3.01003 D40 1.17659 0.01066 0.00000 0.01507 0.01497 1.19156 D41 -2.99449 0.00414 0.00000 0.00867 0.00873 -2.98576 D42 -0.90476 0.01487 0.00000 0.01796 0.01723 -0.88752 D43 -0.82992 0.02552 0.00000 0.03336 0.03326 -0.79665 D44 1.24717 0.01469 0.00000 0.02066 0.02029 1.26746 D45 -2.89630 0.02418 0.00000 0.03014 0.02998 -2.86632 D46 -2.94562 0.01032 0.00000 0.01710 0.01725 -2.92837 D47 -0.86853 -0.00051 0.00000 0.00441 0.00427 -0.86426 D48 1.27118 0.00897 0.00000 0.01388 0.01396 1.28514 D49 1.22494 0.01682 0.00000 0.02344 0.02338 1.24831 D50 -2.98116 0.00599 0.00000 0.01075 0.01040 -2.97076 D51 -0.84145 0.01548 0.00000 0.02022 0.02009 -0.82136 D52 -3.11021 0.01385 0.00000 0.01807 0.01722 -3.09299 D53 -1.00505 0.00263 0.00000 0.00395 0.00314 -1.00191 D54 1.12752 0.01041 0.00000 0.01227 0.01098 1.13849 D55 1.08713 0.00207 0.00000 0.00468 0.00447 1.09160 D56 -3.09090 -0.00915 0.00000 -0.00944 -0.00961 -3.10051 D57 -0.95833 -0.00136 0.00000 -0.00112 -0.00177 -0.96010 D58 -0.98923 0.01311 0.00000 0.01762 0.01767 -0.97156 D59 1.11593 0.00189 0.00000 0.00350 0.00359 1.11952 D60 -3.03469 0.00967 0.00000 0.01181 0.01143 -3.02326 D61 2.89796 0.01590 0.00000 0.02082 0.01977 2.91773 D62 -1.27400 0.00540 0.00000 0.00689 0.00598 -1.26802 D63 0.75219 0.01248 0.00000 0.01638 0.01392 0.76611 D64 0.86824 0.00240 0.00000 0.00477 0.00480 0.87304 D65 2.97946 -0.00810 0.00000 -0.00916 -0.00899 2.97047 D66 -1.27753 -0.00103 0.00000 0.00033 -0.00105 -1.27858 D67 -1.23785 0.01254 0.00000 0.01766 0.01763 -1.22022 D68 0.87337 0.00205 0.00000 0.00373 0.00384 0.87721 D69 2.89956 0.00912 0.00000 0.01323 0.01178 2.91134 D70 0.62090 0.02622 0.00000 0.02792 0.02692 0.64781 D71 -2.45526 0.03824 0.00000 0.04243 0.04201 -2.41325 D72 -1.51015 0.00025 0.00000 0.00276 0.00228 -1.50787 D73 1.69687 0.01226 0.00000 0.01728 0.01738 1.71425 D74 2.66245 0.01401 0.00000 0.02013 0.01931 2.68176 D75 -0.41371 0.02602 0.00000 0.03464 0.03441 -0.37930 D76 -2.73039 0.03347 0.00000 0.03817 0.03937 -2.69102 D77 0.37888 0.01539 0.00000 0.01598 0.01659 0.39546 D78 0.34450 0.02100 0.00000 0.02345 0.02401 0.36850 D79 -2.82942 0.00292 0.00000 0.00126 0.00122 -2.82820 D80 2.69127 -0.03240 0.00000 -0.03947 -0.04023 2.65104 D81 -0.40814 -0.00862 0.00000 -0.01067 -0.01118 -0.41932 D82 -0.38662 -0.02116 0.00000 -0.02592 -0.02624 -0.41286 D83 2.79715 0.00262 0.00000 0.00288 0.00280 2.79996 D84 0.04102 0.00756 0.00000 0.00584 0.00567 0.04668 D85 3.13847 -0.02117 0.00000 -0.02699 -0.02739 3.11108 D86 -3.06828 0.02560 0.00000 0.02799 0.02840 -3.03989 D87 0.02917 -0.00313 0.00000 -0.00484 -0.00466 0.02451 D88 0.03117 0.00485 0.00000 0.00411 0.00387 0.03504 D89 -3.07407 0.02458 0.00000 0.02957 0.02984 -3.04423 D90 3.13063 -0.01899 0.00000 -0.02474 -0.02529 3.10535 D91 0.02540 0.00073 0.00000 0.00072 0.00068 0.02608 D92 2.66199 -0.04547 0.00000 -0.05337 -0.05372 2.60827 D93 -0.39672 -0.02518 0.00000 -0.02850 -0.02888 -0.42560 D94 -0.43541 -0.01666 0.00000 -0.02046 -0.02056 -0.45596 D95 2.78907 0.00362 0.00000 0.00441 0.00428 2.79335 D96 -2.69540 0.03812 0.00000 0.04696 0.04780 -2.64760 D97 0.37199 0.01827 0.00000 0.02324 0.02363 0.39562 D98 0.40981 0.01838 0.00000 0.02148 0.02181 0.43162 D99 -2.80600 -0.00147 0.00000 -0.00224 -0.00236 -2.80835 Item Value Threshold Converged? Maximum Force 0.111620 0.000450 NO RMS Force 0.024329 0.000300 NO Maximum Displacement 0.311427 0.001800 NO RMS Displacement 0.085096 0.001200 NO Predicted change in Energy=-9.163689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:26:44 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 -2.925758 -0.186310 0.259116 2 1 0 -3.288537 -0.186439 1.278090 3 1 0 -3.688529 -0.611966 -0.376746 4 6 0 -2.547540 1.263360 -0.234457 5 1 0 -2.526787 1.279741 -1.315982 6 1 0 -3.261936 1.994776 0.113578 7 6 0 -1.091396 1.519200 0.231630 8 1 0 -0.532403 0.716130 -0.208194 9 1 0 -1.054315 1.475044 1.311911 10 6 0 -0.331369 2.794011 -0.187530 11 1 0 -0.641843 3.630519 0.421851 12 1 0 -0.474836 3.055692 -1.226771 13 6 0 1.152690 2.353611 0.024074 14 1 0 1.860804 3.162253 -0.086214 15 1 0 1.236141 1.947801 1.022398 16 6 0 1.437077 1.278013 -1.081212 17 1 0 0.609656 0.593579 -1.104232 18 1 0 1.502568 1.811910 -2.019338 19 6 0 2.702760 0.379887 -0.899726 20 1 0 2.777009 -0.265354 -1.764759 21 1 0 3.600049 0.977027 -0.822216 22 6 0 2.520127 -0.505430 0.356875 23 1 0 3.254700 -1.296660 0.408033 24 1 0 2.620749 0.125211 1.230068 25 6 0 1.094173 -1.056630 0.329923 26 6 0 0.441949 -1.444861 -0.866912 27 6 0 0.394256 -1.081267 1.528058 28 6 0 -0.965815 -1.407802 -0.901694 29 1 0 1.004785 -1.710359 -1.739131 30 6 0 -0.956407 -0.994230 1.472634 31 1 0 0.909053 -1.101050 2.467551 32 6 0 -1.592686 -0.927317 0.253160 33 1 0 -1.516832 -1.662235 -1.784052 34 1 0 -1.524806 -0.919772 2.378378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081627 0.000000 3 H 1.080427 1.754864 0.000000 4 C 1.577404 2.222339 2.199761 0.000000 5 H 2.188473 3.075574 2.410469 1.081848 0.000000 6 H 2.211636 2.472751 2.686541 1.080028 1.759364 7 C 2.504876 2.971820 3.414247 1.550176 2.124333 8 H 2.600178 3.258826 3.428320 2.088284 2.349983 9 H 2.714916 2.784496 3.761150 2.160043 3.018632 10 C 3.976513 4.447017 4.786125 2.693790 2.895907 11 H 4.450948 4.723062 5.283818 3.108998 3.478396 12 H 4.327291 4.970177 4.949957 2.914317 2.715228 13 C 4.810424 5.267724 5.691459 3.866159 4.060481 14 H 5.851777 6.292120 6.717457 4.802215 4.930227 15 H 4.739033 5.009299 5.723844 4.045292 4.480397 16 C 4.793230 5.481091 5.508187 4.073620 3.970811 17 H 3.868604 4.634630 4.522938 3.342604 3.217597 18 H 5.366033 6.149888 5.959931 4.459830 4.124757 19 C 5.774402 6.399942 6.488903 5.365516 5.322704 20 H 6.051766 6.786458 6.621926 5.747139 5.542470 21 H 6.716308 7.295037 7.473066 6.182257 6.154150 22 C 5.456103 5.889904 6.252756 5.399957 5.608621 23 H 6.281172 6.693545 7.020905 6.374361 6.560157 24 H 5.639463 5.917694 6.552272 5.491032 5.857683 25 C 4.113675 4.567757 4.855033 4.354647 4.612915 26 C 3.767405 4.483435 4.242031 4.083075 4.054444 27 C 3.665195 3.798179 4.529641 4.154262 4.711201 28 C 2.584744 3.411484 2.884805 3.175243 3.135468 29 H 4.665285 5.464300 5.008968 4.870940 4.646693 30 C 2.450246 2.475723 3.321268 3.246934 3.925993 31 H 4.518818 4.457701 5.428350 4.983905 5.638110 32 C 1.525192 2.115489 2.211060 2.438971 2.864586 33 H 2.887553 3.833226 2.792820 3.467377 3.145524 34 H 2.644221 2.204350 3.516695 3.555131 4.414761 6 7 8 9 10 6 H 0.000000 7 C 2.225163 0.000000 8 H 3.031308 1.072772 0.000000 9 H 2.565095 1.081819 1.777375 0.000000 10 C 3.052484 1.542232 2.087686 2.123828 0.000000 11 H 3.104122 2.167015 2.983723 2.368209 1.080502 12 H 3.269557 2.206329 2.552325 3.046170 1.081241 13 C 4.430090 2.403174 2.361108 2.702088 1.562421 14 H 5.257887 3.393543 3.424301 3.646827 2.225194 15 H 4.589211 2.495284 2.481758 2.356588 2.153389 16 C 4.901224 2.859178 2.226370 3.460187 2.494858 17 H 4.293674 2.352632 1.456777 3.063254 2.562766 18 H 5.223339 3.446910 2.936339 4.212880 2.771890 19 C 6.261969 4.119906 3.325290 4.495145 3.942228 20 H 6.716040 4.704759 3.786609 5.212862 4.637820 21 H 6.999883 4.838822 4.185959 5.144476 4.377249 22 C 6.304163 4.142211 3.336083 4.196547 4.394737 23 H 7.306627 5.181576 4.332806 5.202591 5.472493 24 H 6.272783 4.089023 3.515701 3.915973 4.224580 25 C 5.322929 3.379537 2.465359 3.462611 4.138522 26 C 5.148906 3.513345 2.460315 3.938517 4.362065 27 C 4.983024 3.263482 2.665315 2.946151 4.299715 28 C 4.228533 3.141263 2.275934 3.635750 4.309035 29 H 5.946887 4.325265 3.254929 4.867807 4.947941 30 C 4.012064 2.806358 2.435219 2.476436 4.183012 31 H 5.702848 3.983321 3.541122 3.438979 4.874381 32 C 3.368161 2.497438 2.009469 2.679951 3.953910 33 H 4.474385 3.790184 3.018120 4.431865 4.879788 34 H 4.079403 3.277950 3.217358 2.663430 4.669085 11 12 13 14 15 11 H 0.000000 12 H 1.753931 0.000000 13 C 2.238095 2.169418 0.000000 14 H 2.596275 2.601431 1.080504 0.000000 15 H 2.592107 3.035396 1.080878 1.759010 0.000000 16 C 3.480717 2.614716 1.568262 2.172539 2.216793 17 H 3.621903 2.693165 2.160017 3.033119 2.597875 18 H 3.723606 2.466837 2.142753 2.385106 3.056405 19 C 4.847633 4.167015 2.674269 3.018651 2.881647 20 H 5.625623 4.679025 3.563329 3.924975 3.878218 21 H 5.155809 4.592298 2.932705 2.888232 3.151677 22 C 5.206568 4.915214 3.186653 3.752723 2.847786 23 H 6.281746 5.960285 4.229699 4.697779 3.870214 24 H 4.856429 4.920003 2.928376 3.396135 2.298282 25 C 4.999157 4.668648 3.424429 4.308116 3.086468 26 C 5.347429 4.607056 3.965778 4.883454 3.963633 27 C 4.949558 5.045675 3.825648 4.771173 3.184292 28 C 5.219331 4.502168 4.415126 5.435088 4.450934 29 H 5.992179 5.016675 4.432451 5.216056 4.589303 30 C 4.753042 4.890866 4.213628 5.257664 3.696692 31 H 5.383113 5.730765 4.238469 5.059969 3.389830 32 C 4.659016 4.393648 4.284164 5.363427 4.106129 33 H 5.800419 4.863656 5.150018 6.129173 5.337358 34 H 5.031180 5.468441 4.840121 5.848033 4.205293 16 17 18 19 20 16 C 0.000000 17 H 1.074060 0.000000 18 H 1.081395 1.766081 0.000000 19 C 1.562537 2.113900 2.178229 0.000000 20 H 2.155142 2.423114 2.450313 1.081725 0.000000 21 H 2.199118 3.028039 2.555300 1.080607 1.763319 22 C 2.534119 2.644343 3.471581 1.547962 2.150570 23 H 3.485764 3.585555 4.315704 2.196743 2.452102 24 H 2.841135 3.116540 3.828044 2.146534 3.024227 25 C 2.749444 2.239363 3.730192 2.482573 2.801026 26 C 2.906930 2.059049 3.613800 2.905520 2.765840 27 C 3.669056 3.127372 4.709867 3.654901 4.145584 28 C 3.608285 2.555124 4.208157 4.080965 4.007343 29 H 3.090323 2.422262 3.568288 2.820788 2.286804 30 C 4.173007 3.407922 5.110269 4.572285 4.995034 31 H 4.304935 3.964724 5.382357 4.092568 4.701073 32 C 3.977875 3.000991 4.716801 4.635600 4.858439 33 H 4.226656 3.173768 4.608885 4.770456 4.515387 34 H 5.056854 4.355999 5.997249 5.505215 6.008282 21 22 23 24 25 21 H 0.000000 22 C 2.180405 0.000000 23 H 2.608148 1.080861 0.000000 24 H 2.428269 1.081804 1.760498 0.000000 25 C 3.426748 1.529016 2.175222 2.130128 0.000000 26 C 3.980092 2.588243 3.091765 3.407289 1.417227 27 C 4.476324 2.494511 3.079447 2.549836 1.387811 28 C 5.151780 3.814454 4.420461 4.444995 2.425645 29 H 3.846839 2.853306 3.137447 3.846661 2.171713 30 C 5.469322 3.683766 4.354108 3.756066 2.348310 31 H 4.731007 2.721264 3.127609 2.442332 2.146088 32 C 5.634488 4.135695 4.863903 4.451427 2.691064 33 H 5.837235 4.713682 5.263687 5.422128 3.413649 34 H 6.332914 4.540885 5.183433 4.426764 3.327755 26 27 28 29 30 26 C 0.000000 27 C 2.422882 0.000000 28 C 1.408681 2.803589 0.000000 29 H 1.071466 3.382754 2.162430 0.000000 30 C 2.762597 1.354598 2.410096 3.830737 0.000000 31 H 3.384528 1.071473 3.867950 4.251658 2.116887 32 C 2.379528 2.365799 1.399114 3.365893 1.377115 33 H 2.173758 3.867797 1.070940 2.522477 3.371396 34 H 3.830894 2.105213 3.362962 4.896707 1.071911 31 32 33 34 31 H 0.000000 32 C 3.345506 0.000000 33 H 4.927065 2.167046 0.000000 34 H 2.442229 2.126315 4.228136 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9811675 0.7212918 0.5235837 Leave Link 202 at Fri May 8 10:26:44 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 Fri May 8 10:26:44 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= 450.016987755 ECS= 5.936949181 EG= 0.611188534 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 456.565125470 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 532.5731547131 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:26:44 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:26:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:26:44 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 Fri May 8 10:26:45 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.900280476859052E-01 DIIS: error= 6.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.900280476859052E-01 IErMin= 1 ErrMin= 6.33D-03 ErrMax= 6.33D-03 EMaxC= 1.00D-01 BMatC= 4.01D-03 BMatP= 4.01D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.50D-03 MaxDP=1.55D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.768272134602057E-01 Delta-E= -0.013200834226 Rises=F Damp=F DIIS: error= 2.65D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.768272134602057E-01 IErMin= 2 ErrMin= 2.65D-03 ErrMax= 2.65D-03 EMaxC= 1.00D-01 BMatC= 5.12D-04 BMatP= 4.01D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02 Coeff-Com: -0.446D+00 0.145D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.435D+00 0.143D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=8.93D-04 MaxDP=1.02D-02 DE=-1.32D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.743274808334036E-01 Delta-E= -0.002499732627 Rises=F Damp=F DIIS: error= 5.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.743274808334036E-01 IErMin= 3 ErrMin= 5.90D-04 ErrMax= 5.90D-04 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 5.12D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03 Coeff-Com: 0.142D+00-0.602D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.141D+00-0.598D+00 0.146D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=2.79D-03 DE=-2.50D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.742080581175060E-01 Delta-E= -0.000119422716 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.742080581175060E-01 IErMin= 4 ErrMin= 6.59D-05 ErrMax= 6.59D-05 EMaxC= 1.00D-01 BMatC= 4.00D-07 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.213D+00-0.589D+00 0.142D+01 Coeff: -0.483D-01 0.213D+00-0.589D+00 0.142D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=4.26D-04 DE=-1.19D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.742053101045030E-01 Delta-E= -0.000002748013 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.742053101045030E-01 IErMin= 5 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 4.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.473D-01 0.140D+00-0.503D+00 0.140D+01 Coeff: 0.105D-01-0.473D-01 0.140D+00-0.503D+00 0.140D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.80D-04 DE=-2.75D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.742050325039827E-01 Delta-E= -0.000000277601 Rises=F Damp=F DIIS: error= 8.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.742050325039827E-01 IErMin= 6 ErrMin= 8.59D-06 ErrMax= 8.59D-06 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 3.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.870D-02 0.210D-01 0.566D-02-0.476D+00 0.146D+01 Coeff: 0.203D-02-0.870D-02 0.210D-01 0.566D-02-0.476D+00 0.146D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=9.89D-05 DE=-2.78D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.742049779115632E-01 Delta-E= -0.000000054592 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.742049779115632E-01 IErMin= 7 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 7.73D-10 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.800D-02-0.219D-01 0.447D-01 0.835D-01-0.749D+00 Coeff-Com: 0.164D+01 Coeff: -0.181D-02 0.800D-02-0.219D-01 0.447D-01 0.835D-01-0.749D+00 Coeff: 0.164D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=4.70D-05 DE=-5.46D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.742049672979874E-01 Delta-E= -0.000000010614 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.742049672979874E-01 IErMin= 8 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 7.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-03-0.338D-02 0.938D-02-0.248D-01 0.197D-01 0.183D+00 Coeff-Com: -0.810D+00 0.163D+01 Coeff: 0.768D-03-0.338D-02 0.938D-02-0.248D-01 0.197D-01 0.183D+00 Coeff: -0.810D+00 0.163D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.05D-05 DE=-1.06D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.742049655769961E-01 Delta-E= -0.000000001721 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.742049655769961E-01 IErMin= 9 ErrMin= 7.42D-07 ErrMax= 7.42D-07 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.607D-03-0.165D-02 0.395D-02-0.304D-02-0.222D-01 Coeff-Com: 0.127D+00-0.578D+00 0.147D+01 Coeff: -0.139D-03 0.607D-03-0.165D-02 0.395D-02-0.304D-02-0.222D-01 Coeff: 0.127D+00-0.578D+00 0.147D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=9.03D-06 DE=-1.72D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.742049653181311E-01 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.742049653181311E-01 IErMin=10 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04-0.140D-03 0.372D-03-0.606D-03-0.176D-02 0.102D-01 Coeff-Com: -0.172D-01 0.634D-01-0.487D+00 0.143D+01 Coeff: 0.316D-04-0.140D-03 0.372D-03-0.606D-03-0.176D-02 0.102D-01 Coeff: -0.172D-01 0.634D-01-0.487D+00 0.143D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=3.55D-06 DE=-2.59D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.742049652748165E-01 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.742049652748165E-01 IErMin=11 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 6.43D-13 BMatP= 3.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.670D-04-0.192D-03 0.504D-03-0.758D-03-0.724D-03 Coeff-Com: 0.387D-02 0.592D-03 0.556D-01-0.561D+00 0.150D+01 Coeff: -0.150D-04 0.670D-04-0.192D-03 0.504D-03-0.758D-03-0.724D-03 Coeff: 0.387D-02 0.592D-03 0.556D-01-0.561D+00 0.150D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=7.79D-08 MaxDP=1.33D-06 DE=-4.33D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.742049652645846E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.742049652645846E-01 IErMin=12 ErrMin= 4.10D-08 ErrMax= 4.10D-08 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 6.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-05 0.911D-05-0.224D-04 0.561D-04-0.553D-04-0.237D-03 Coeff-Com: 0.776D-03-0.176D-02-0.137D-02 0.930D-01-0.633D+00 0.154D+01 Coeff: -0.218D-05 0.911D-05-0.224D-04 0.561D-04-0.553D-04-0.237D-03 Coeff: 0.776D-03-0.176D-02-0.137D-02 0.930D-01-0.633D+00 0.154D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=5.53D-07 DE=-1.02D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.742049652649257E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.742049652645846E-01 IErMin=13 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 1.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-06-0.762D-06 0.384D-06 0.115D-04-0.988D-04 0.275D-03 Coeff-Com: -0.563D-03 0.855D-03-0.402D-03-0.106D-01 0.114D+00-0.564D+00 Coeff-Com: 0.146D+01 Coeff: 0.253D-06-0.762D-06 0.384D-06 0.115D-04-0.988D-04 0.275D-03 Coeff: -0.563D-03 0.855D-03-0.402D-03-0.106D-01 0.114D+00-0.564D+00 Coeff: 0.146D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.82D-07 DE= 3.41D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.742049652644710E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.15D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.742049652644710E-01 IErMin=14 ErrMin= 2.15D-09 ErrMax= 2.15D-09 EMaxC= 1.00D-01 BMatC= 8.42D-16 BMatP= 1.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-06 0.112D-05-0.255D-05 0.180D-05 0.259D-04-0.711D-04 Coeff-Com: 0.852D-04-0.242D-03 0.780D-03 0.119D-02-0.174D-01 0.985D-01 Coeff-Com: -0.457D+00 0.137D+01 Coeff: -0.276D-06 0.112D-05-0.255D-05 0.180D-05 0.259D-04-0.711D-04 Coeff: 0.852D-04-0.242D-03 0.780D-03 0.119D-02-0.174D-01 0.985D-01 Coeff: -0.457D+00 0.137D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.28D-09 MaxDP=3.89D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=2.28D-09 MaxDP=3.89D-08 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.742049652645E-01 A.U. after 15 cycles Convg = 0.2283D-08 -V/T = 1.0006 KE=-1.245440285737D+02 PE=-8.887006652417D+02 EE= 4.807457440676D+02 Leave Link 502 at Fri May 8 10:26:45 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 Fri May 8 10:26:45 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 Fri May 8 10:26:45 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 Fri May 8 10:26:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.77531021D-02 1.04746803D-01-3.32977971D-02 Cartesian Forces: Max 0.061517041 RMS 0.021625876 Leave Link 716 at Fri May 8 10:26:45 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:26:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.7460233504 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:26:46 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 6.933D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:26:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:26:46 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= -231.061087341840 Leave Link 401 at Fri May 8 10:26:47 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:26:49 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000191 CU -0.000520 UV -0.000218 TOTAL -230.738715 ITN= 1 MaxIt= 64 E= -230.7377859842 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7388892984 DE=-1.10D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7390514356 DE=-1.62D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7391050125 DE=-5.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7391146902 DE=-9.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7391175603 DE=-2.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7391186042 DE=-1.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7391190267 DE=-4.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7391192129 DE=-1.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7391193017 DE=-8.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7391193473 DE=-4.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7391193720 DE=-2.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7391193861 DE=-1.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7391193943 DE=-8.22D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7391193992 ( 1) 0.9349080 ( 3)-0.1692714 ( 31)-0.1457228 ( 17) 0.1397931 ( 13)-0.1185509 ( 36)-0.1142360 ( 64)-0.1110780 ( 60)-0.0414380 ( 101)-0.0405217 ( 29)-0.0396545 ( 42) 0.0372606 ( 67) 0.0355427 ( 69)-0.0346235 ( 40)-0.0326999 ( 14)-0.0316137 ( 11)-0.0311991 ( 78) 0.0295307 ( 105) 0.0282341 ( 142) 0.0261037 ( 135) 0.0153790 ( 57) 0.0146359 ( 171) 0.0144625 ( 53)-0.0139469 ( 160) 0.0128720 ( 50) 0.0119898 ( 51)-0.0115976 ( 145)-0.0111646 ( 91)-0.0110284 ( 84) 0.0109581 ( 116)-0.0101486 ( 163)-0.0101259 ( 98) 0.0099779 ( 80)-0.0088223 ( 110) 0.0084075 ( 133) 0.0082734 ( 86)-0.0081086 ( 131)-0.0077502 ( 122) 0.0071778 ( 146) 0.0068886 ( 126)-0.0066237 ( 93) 0.0064833 ( 55) 0.0062541 ( 121) 0.0061405 ( 26) 0.0060967 ( 82)-0.0058046 ( 46)-0.0056389 ( 45) 0.0056048 ( 28) 0.0054373 ( 175)-0.0051645 ( 49) 0.0050557 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195769D+01 2 -0.141620D-06 0.189852D+01 3 -0.121703D-06 0.283134D-06 0.188251D+01 4 -0.147582D-05 -0.924616D-06 0.277096D-07 0.118454D+00 5 0.267312D-06 0.361741D-07 -0.100656D-05 0.337620D-06 0.102634D+00 6 0.628248D-07 -0.674449D-07 0.115134D-05 0.806864D-07 -0.151611D-06 6 6 0.401956D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:27:15 2009, MaxMem= 157286400 cpu: 25.9 (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 Fri May 8 10:27:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 441891 TIMES. Leave Link 702 at Fri May 8 10:27:18 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= 886991 KCalc= 0 KAssym= 606793 1 0 179120 415170 46344 765 2 0 73400 269030 46867 1020 3 0 3116 18787 4889 135 4 0 99468 176294 30155 780 5 0 24192 59554 13255 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:27:26 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.21801021D-03 9.38284084D-02 1.51991813D-03 Cartesian Forces: Max 0.042120775 RMS 0.008341043 Leave Link 716 at Fri May 8 10:27:26 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:27:26 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= 86.418986552 ECS= 2.357004020 EG= 0.202203839 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.978194411 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.2626162462 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:27:26 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 10:27:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:27:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 10:27:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.652197301011626E-01 DIIS: error= 3.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.652197301011626E-01 IErMin= 1 ErrMin= 3.02D-03 ErrMax= 3.02D-03 EMaxC= 1.00D-01 BMatC= 4.22D-04 BMatP= 4.22D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.22D-03 MaxDP=6.25D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.638196601037890E-01 Delta-E= -0.001400069997 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.638196601037890E-01 IErMin= 2 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 5.92D-05 BMatP= 4.22D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: -0.505D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.498D+00 0.150D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=8.15D-04 MaxDP=4.95D-03 DE=-1.40D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.635179977846860E-01 Delta-E= -0.000301662319 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.635179977846860E-01 IErMin= 3 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 5.92D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.225D+00-0.783D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.224D+00-0.780D+00 0.156D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=1.68D-03 DE=-3.02D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.635002936686675E-01 Delta-E= -0.000017704116 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.635002936686675E-01 IErMin= 4 ErrMin= 5.28D-05 ErrMax= 5.28D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D+00 0.440D+00-0.100D+01 0.169D+01 Coeff: -0.123D+00 0.440D+00-0.100D+01 0.169D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=5.88D-05 MaxDP=3.67D-04 DE=-1.77D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.634994218741838E-01 Delta-E= -0.000000871794 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.634994218741838E-01 IErMin= 5 ErrMin= 4.17D-06 ErrMax= 4.17D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-01-0.109D+00 0.255D+00-0.511D+00 0.133D+01 Coeff: 0.303D-01-0.109D+00 0.255D+00-0.511D+00 0.133D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=3.29D-05 DE=-8.72D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.634994049774491E-01 Delta-E= -0.000000016897 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.634994049774491E-01 IErMin= 6 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.213D-01-0.513D-01 0.117D+00-0.502D+00 0.142D+01 Coeff: -0.589D-02 0.213D-01-0.513D-01 0.117D+00-0.502D+00 0.142D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.08D-05 DE=-1.69D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.634994035705176E-01 Delta-E= -0.000000001407 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.634994035705176E-01 IErMin= 7 ErrMin= 5.28D-07 ErrMax= 5.28D-07 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.173D-02 0.453D-02-0.144D-01 0.112D+00-0.571D+00 Coeff-Com: 0.147D+01 Coeff: 0.466D-03-0.173D-02 0.453D-02-0.144D-01 0.112D+00-0.571D+00 Coeff: 0.147D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=6.82D-07 MaxDP=4.53D-06 DE=-1.41D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.634994034434584E-01 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.634994034434584E-01 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.714D-03 0.152D-02-0.113D-02-0.225D-01 0.180D+00 Coeff-Com: -0.671D+00 0.151D+01 Coeff: 0.204D-03-0.714D-03 0.152D-02-0.113D-02-0.225D-01 0.180D+00 Coeff: -0.671D+00 0.151D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=1.60D-06 DE=-1.27D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.634994034330987E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.634994034330987E-01 IErMin= 9 ErrMin= 4.93D-08 ErrMax= 4.93D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03 0.817D-03-0.182D-02 0.250D-02 0.821D-02-0.952D-01 Coeff-Com: 0.411D+00-0.119D+01 0.187D+01 Coeff: -0.231D-03 0.817D-03-0.182D-02 0.250D-02 0.821D-02-0.952D-01 Coeff: 0.411D+00-0.119D+01 0.187D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=9.18D-08 MaxDP=7.11D-07 DE=-1.04D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.634994034315497E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.634994034315497E-01 IErMin=10 ErrMin= 1.76D-08 ErrMax= 1.76D-08 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 1.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.454D-03 0.102D-02-0.149D-02-0.297D-02 0.418D-01 Coeff-Com: -0.191D+00 0.597D+00-0.119D+01 0.174D+01 Coeff: 0.128D-03-0.454D-03 0.102D-02-0.149D-02-0.297D-02 0.418D-01 Coeff: -0.191D+00 0.597D+00-0.119D+01 0.174D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=2.18D-07 DE=-1.55D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.634994034311802E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.90D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.634994034311802E-01 IErMin=11 ErrMin= 6.90D-09 ErrMax= 6.90D-09 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 1.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-04 0.191D-03-0.429D-03 0.635D-03 0.112D-02-0.163D-01 Coeff-Com: 0.752D-01-0.241D+00 0.524D+00-0.103D+01 0.169D+01 Coeff: -0.540D-04 0.191D-03-0.429D-03 0.635D-03 0.112D-02-0.163D-01 Coeff: 0.752D-01-0.241D+00 0.524D+00-0.103D+01 0.169D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=7.85D-08 DE=-3.69D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.634994034312939E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.49D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.634994034311802E-01 IErMin=12 ErrMin= 2.49D-09 ErrMax= 2.49D-09 EMaxC= 1.00D-01 BMatC= 2.40D-16 BMatP= 1.47D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.607D-04 0.137D-03-0.206D-03-0.293D-03 0.463D-02 Coeff-Com: -0.218D-01 0.716D-01-0.170D+00 0.409D+00-0.106D+01 0.177D+01 Coeff: 0.171D-04-0.607D-04 0.137D-03-0.206D-03-0.293D-03 0.463D-02 Coeff: -0.218D-01 0.716D-01-0.170D+00 0.409D+00-0.106D+01 0.177D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=3.50D-08 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.66D-09 MaxDP=3.50D-08 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.634994034313E-01 A.U. after 13 cycles Convg = 0.4657D-08 -V/T = 1.0013 KE=-4.962129332694D+01 PE=-1.699595341627D+02 EE= 9.938171064685D+01 Leave Link 502 at Fri May 8 10:27:26 2009, MaxMem= 157286400 cpu: 0.0 (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 Fri May 8 10:27:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:27:26 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 Fri May 8 10:27:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.19823116D-02 1.10839318D-01-1.71061460D-02 Cartesian Forces: Max 0.032480656 RMS 0.009092816 Leave Link 716 at Fri May 8 10:27:27 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.063499403431 ONIOM: gridpoint 2 method: high system: model energy: -230.739119399198 ONIOM: gridpoint 3 method: low system: real energy: 0.074204965264 ONIOM: extrapolated energy = -230.728413837365 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.99888007D-02 8.77358936D-02-1.46717330D-02 ONIOM: Dipole moment (Debye): X= 0.0508 Y= 0.2230 Z= -0.0373 Tot= 0.2317 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:27:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.99888007D-02 8.77358936D-02-1.46717330D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.057131155 0.009250983 -0.022208526 2 1 -0.012316701 0.005951652 0.022886360 3 1 -0.013149152 -0.010479106 -0.016715216 4 6 0.028051565 -0.026260574 0.024915944 5 1 -0.004036666 -0.000854705 -0.026384243 6 1 -0.013030108 0.014564317 0.011384298 7 6 -0.045304226 0.052763724 -0.014856660 8 1 0.009884202 -0.018322919 -0.003421276 9 1 -0.000718571 -0.002072326 0.027137627 10 6 0.015919200 -0.042669817 0.014047444 11 1 -0.001006185 0.018705733 0.015204424 12 1 -0.006082921 0.004017488 -0.023554547 13 6 -0.020647633 -0.014515533 -0.042686614 14 1 0.012136155 0.020464157 -0.003091110 15 1 0.005971662 -0.011929428 0.021816555 16 6 0.052420441 0.019970608 0.036024778 17 1 -0.016509999 -0.010811537 -0.018617205 18 1 0.003993090 0.010964729 -0.023273716 19 6 -0.042654010 0.011431507 0.032421837 20 1 0.002631325 -0.014043072 -0.022067557 21 1 0.019094202 0.014097758 0.003819028 22 6 -0.051143478 -0.006533308 -0.040012812 23 1 0.016493134 -0.018365772 -0.002154870 24 1 0.003710874 0.014414250 0.023195678 25 6 0.054425614 -0.010109617 -0.006155189 26 6 -0.007769122 -0.007354283 0.009908176 27 6 0.024343191 -0.002007932 0.006514422 28 6 0.015968177 -0.000843788 0.003155000 29 1 0.002031852 0.002787910 -0.003171043 30 6 -0.016483260 -0.006687080 0.025943688 31 1 0.002835848 0.006241932 0.002228844 32 6 -0.073373468 -0.012499272 -0.010878566 33 1 -0.000554232 0.005441685 -0.003921318 34 1 -0.002261957 0.005291636 0.002566367 ------------------------------------------------------------------- Cartesian Forces: Max 0.073373468 RMS 0.021832563 Leave Link 716 at Fri May 8 10:27:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043515417 RMS 0.010883674 Search for a local minimum. Step number 2 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10884D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.25D-02 DEPred=-9.16D-02 R= 6.82D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9914D-01 Trust test= 6.82D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00244 0.00285 0.00378 0.00528 Eigenvalues --- 0.00866 0.01663 0.01800 0.01891 0.01947 Eigenvalues --- 0.02070 0.02084 0.02534 0.02609 0.02735 Eigenvalues --- 0.02783 0.03037 0.03428 0.03610 0.04085 Eigenvalues --- 0.04406 0.04597 0.04726 0.04772 0.04909 Eigenvalues --- 0.05128 0.05242 0.05423 0.05815 0.06017 Eigenvalues --- 0.06448 0.06674 0.07068 0.07197 0.07639 Eigenvalues --- 0.07805 0.08109 0.08504 0.08884 0.09295 Eigenvalues --- 0.09488 0.10744 0.10964 0.11623 0.12121 Eigenvalues --- 0.12605 0.12920 0.14296 0.15938 0.15949 Eigenvalues --- 0.15975 0.15982 0.18168 0.20673 0.21413 Eigenvalues --- 0.21812 0.21968 0.23068 0.23327 0.23710 Eigenvalues --- 0.25412 0.26373 0.27231 0.27531 0.27941 Eigenvalues --- 0.28063 0.28558 0.29371 0.29599 0.33169 Eigenvalues --- 0.37078 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 0.40091 Eigenvalues --- 0.41508 0.44935 0.46891 0.49070 0.55184 Eigenvalues --- 0.967951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03115777D-01 EMin= 2.31747556D-03 Quartic linear search produced a step of 0.87890. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.10289935 RMS(Int)= 0.00547693 Iteration 2 RMS(Cart)= 0.00832340 RMS(Int)= 0.00179751 Iteration 3 RMS(Cart)= 0.00010016 RMS(Int)= 0.00179716 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00179716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04398 0.02569 0.01931 0.04604 0.06535 2.10933 R2 2.04171 0.02325 0.01732 0.04187 0.05919 2.10090 R3 2.98086 0.00570 0.06178 -0.06917 -0.00617 2.97470 R4 2.88219 -0.01849 0.00013 -0.05510 -0.05526 2.82693 R5 2.04440 0.02629 0.01968 0.04721 0.06689 2.11128 R6 2.04096 0.02215 0.01666 0.03969 0.05634 2.09730 R7 2.92941 -0.01217 0.01178 -0.06225 -0.04793 2.88148 R8 2.02725 0.02027 0.00460 0.05044 0.05504 2.08229 R9 2.04434 0.02716 0.01963 0.04971 0.06934 2.11368 R10 2.91440 0.00533 -0.00098 0.01336 0.01397 2.92837 R11 2.04185 0.02335 0.01744 0.04197 0.05942 2.10127 R12 2.04325 0.02442 0.01867 0.04334 0.06201 2.10526 R13 2.95255 0.00703 0.01896 -0.00708 0.01310 2.96565 R14 2.04186 0.02358 0.01744 0.04264 0.06008 2.10194 R15 2.04256 0.02509 0.01807 0.04601 0.06408 2.10664 R16 2.96359 -0.00877 0.00873 -0.05074 -0.04472 2.91886 R17 2.02968 0.02001 0.00674 0.04687 0.05361 2.08329 R18 2.04354 0.02585 0.01892 0.04698 0.06591 2.10945 R19 2.95277 -0.01545 0.01596 -0.08112 -0.06481 2.88796 R20 2.04416 0.02620 0.01947 0.04725 0.06673 2.11089 R21 2.04205 0.02392 0.01762 0.04334 0.06096 2.10301 R22 2.92522 0.00568 0.03538 -0.02093 0.01485 2.94007 R23 2.04253 0.02455 0.01804 0.04455 0.06259 2.10512 R24 2.04431 0.02747 0.01961 0.05061 0.07022 2.11453 R25 2.88942 -0.02332 -0.00704 -0.06217 -0.07128 2.81814 R26 2.67817 -0.00053 0.00574 -0.01637 -0.01281 2.66536 R27 2.62258 0.01789 0.01199 0.03019 0.04293 2.66551 R28 2.66202 0.00491 0.00094 0.00555 0.00608 2.66810 R29 2.02478 0.00296 0.00243 0.00502 0.00745 2.03223 R30 2.55982 0.04352 0.02741 0.05727 0.08372 2.64354 R31 2.02479 0.00320 0.00245 0.00568 0.00813 2.03292 R32 2.64394 0.00915 0.00751 0.01431 0.02370 2.66765 R33 2.02378 0.00222 0.00156 0.00413 0.00569 2.02947 R34 2.60237 0.03463 0.03022 0.03589 0.06446 2.66683 R35 2.02562 0.00374 0.00317 0.00621 0.00938 2.03500 A1 1.89399 0.00362 0.00552 0.00507 0.00928 1.90327 A2 1.95552 -0.00588 -0.01052 -0.02857 -0.04151 1.91401 A3 1.87211 -0.00256 -0.00968 0.02106 0.01425 1.88636 A4 1.92537 -0.00631 -0.01918 -0.00203 -0.01878 1.90659 A5 2.00794 -0.00483 -0.02157 -0.01268 -0.03519 1.97275 A6 1.80875 0.01592 0.05647 0.01619 0.07151 1.88026 A7 1.90850 -0.00589 -0.01898 -0.00890 -0.02936 1.87914 A8 1.94223 -0.00286 -0.01616 0.01316 -0.00212 1.94011 A9 1.85753 0.01148 0.06322 -0.03393 0.03044 1.88798 A10 1.90137 0.00249 0.00723 -0.00055 0.00617 1.90754 A11 1.85465 -0.00245 -0.01191 0.02301 0.01313 1.86779 A12 1.99619 -0.00299 -0.02310 0.00654 -0.01872 1.97747 A13 1.81589 -0.01262 -0.01347 -0.03685 -0.04878 1.76711 A14 1.90255 -0.00718 -0.01752 0.00126 -0.01891 1.88364 A15 2.11486 0.03139 0.07758 0.01201 0.09007 2.20494 A16 1.94013 0.00265 0.01117 -0.02173 -0.01228 1.92784 A17 1.82406 -0.00633 -0.03721 0.02867 -0.00803 1.81604 A18 1.86319 -0.00847 -0.02159 0.01255 -0.00975 1.85344 A19 1.92309 -0.00965 -0.00231 -0.04683 -0.04686 1.87623 A20 1.97784 0.00426 0.01865 0.00530 0.02168 1.99952 A21 1.77041 0.01027 -0.02915 0.08689 0.05831 1.82872 A22 1.89292 0.00302 -0.00231 0.01380 0.01141 1.90432 A23 1.99848 -0.00195 0.00850 -0.03328 -0.02564 1.97284 A24 1.90120 -0.00566 0.00677 -0.02397 -0.01760 1.88360 A25 1.97982 0.00279 0.00741 0.00890 0.01783 1.99765 A26 1.87995 -0.01211 -0.02201 -0.02736 -0.04811 1.83184 A27 1.84431 0.01660 0.02635 0.04144 0.06393 1.90824 A28 1.90145 0.00348 0.00404 0.00328 0.00653 1.90797 A29 1.89917 -0.01227 -0.01878 -0.03070 -0.04726 1.85191 A30 1.96000 0.00191 0.00365 0.00577 0.00944 1.96945 A31 1.88858 0.00502 0.00443 0.03195 0.03337 1.92195 A32 1.85853 -0.00448 -0.01434 0.01351 -0.00065 1.85788 A33 2.04794 0.01055 0.02416 -0.00203 0.02639 2.07434 A34 1.92056 -0.00291 -0.00512 -0.02732 -0.03190 1.88866 A35 1.83405 -0.01114 -0.01236 -0.03637 -0.04993 1.78412 A36 1.91291 0.00249 0.00252 0.01744 0.01779 1.93070 A37 1.88134 -0.00592 -0.00599 -0.02280 -0.03216 1.84918 A38 1.94261 -0.00172 -0.02448 0.01347 -0.00690 1.93572 A39 1.90440 0.01191 0.05336 0.01283 0.06476 1.96917 A40 1.90708 0.00209 0.00529 0.00000 0.00439 1.91147 A41 1.89242 -0.00091 -0.01667 0.01810 0.00437 1.89679 A42 1.93455 -0.00547 -0.01121 -0.02142 -0.03437 1.90018 A43 1.95725 -0.00359 0.00064 -0.02305 -0.02481 1.93244 A44 1.88689 -0.01200 -0.02642 -0.02586 -0.04903 1.83786 A45 1.87748 0.02751 0.05302 0.09062 0.14145 2.01893 A46 1.90215 0.00416 0.00423 0.00092 0.00252 1.90467 A47 1.95061 -0.00708 -0.02488 -0.00143 -0.02480 1.92581 A48 1.88717 -0.00949 -0.00682 -0.04284 -0.05034 1.83683 A49 2.14460 0.01100 0.00835 0.03312 0.04192 2.18652 A50 2.05050 -0.00537 -0.00450 -0.00760 -0.01532 2.03518 A51 2.08531 -0.00616 -0.00467 -0.02857 -0.03213 2.05318 A52 2.06412 0.00994 0.00657 0.01600 0.01974 2.08387 A53 2.11015 -0.00550 -0.00322 -0.01155 -0.01386 2.09629 A54 2.10758 -0.00479 -0.00412 -0.00569 -0.00914 2.09843 A55 2.05602 0.00103 -0.00380 0.02777 0.02420 2.08022 A56 2.11181 -0.00191 -0.00014 -0.01865 -0.01951 2.09230 A57 2.11312 0.00038 0.00265 -0.01050 -0.00876 2.10436 A58 2.02240 0.01062 0.00025 0.04497 0.04627 2.06868 A59 2.12737 -0.00601 -0.00147 -0.02405 -0.02685 2.10052 A60 2.13073 -0.00528 -0.00037 -0.02239 -0.02404 2.10669 A61 2.09445 -0.00614 -0.00716 -0.00213 -0.01133 2.08312 A62 2.09280 0.00370 0.00322 0.00443 0.00791 2.10071 A63 2.09425 0.00206 0.00296 -0.00350 -0.00008 2.09417 A64 2.16722 -0.00352 -0.01303 -0.00799 -0.02323 2.14398 A65 2.00864 0.01493 0.01859 0.04295 0.05976 2.06840 A66 2.10276 -0.01232 -0.00726 -0.04007 -0.04635 2.05641 D1 -2.79954 0.00613 0.01842 0.02563 0.04273 -2.75681 D2 -0.69823 0.00355 0.00388 0.02746 0.03020 -0.66804 D3 1.48710 0.00586 0.00816 0.02075 0.02641 1.51352 D4 -0.68740 0.00238 0.00441 0.01138 0.01558 -0.67182 D5 1.41390 -0.00019 -0.01013 0.01321 0.00305 1.41695 D6 -2.68395 0.00211 -0.00585 0.00650 -0.00074 -2.68468 D7 1.47094 0.00287 0.00300 0.00496 0.00635 1.47728 D8 -2.71094 0.00030 -0.01154 0.00679 -0.00619 -2.71713 D9 -0.52561 0.00261 -0.00727 0.00008 -0.00997 -0.53558 D10 2.87014 0.00763 0.00810 0.03926 0.04672 2.91686 D11 -0.37394 -0.00325 -0.01366 -0.02010 -0.03642 -0.41036 D12 0.76145 0.00797 0.02261 0.02554 0.04727 0.80872 D13 -2.48263 -0.00292 0.00084 -0.03381 -0.03587 -2.51850 D14 -1.34184 0.00755 0.01899 0.02402 0.04245 -1.29938 D15 1.69727 -0.00334 -0.00277 -0.03534 -0.04069 1.65658 D16 0.99921 -0.00531 -0.00274 -0.03570 -0.03825 0.96096 D17 -1.07194 0.00170 0.00016 0.00839 0.00777 -1.06417 D18 3.04035 -0.00530 -0.01581 -0.02082 -0.03784 3.00251 D19 -1.03371 -0.00283 -0.00526 -0.02040 -0.02561 -1.05932 D20 -3.10486 0.00417 -0.00235 0.02369 0.02041 -3.08445 D21 1.00743 -0.00282 -0.01832 -0.00552 -0.02520 0.98223 D22 -3.13200 -0.00246 0.00863 -0.03962 -0.03101 3.12017 D23 1.08004 0.00455 0.01154 0.00447 0.01501 1.09504 D24 -1.09086 -0.00245 -0.00443 -0.02474 -0.03061 -1.12147 D25 1.38141 0.00761 0.01582 0.04344 0.05866 1.44007 D26 -0.74304 0.00781 0.00760 0.05625 0.06366 -0.67938 D27 -2.77798 0.00659 0.00800 0.03139 0.03796 -2.74003 D28 -2.86474 0.00461 0.01628 0.02540 0.04099 -2.82375 D29 1.29399 0.00481 0.00806 0.03821 0.04599 1.33999 D30 -0.74095 0.00359 0.00846 0.01335 0.02029 -0.72067 D31 -0.80768 0.00077 -0.00034 0.02004 0.01910 -0.78858 D32 -2.93213 0.00097 -0.00857 0.03285 0.02410 -2.90803 D33 1.31611 -0.00025 -0.00817 0.00799 -0.00160 1.31450 D34 -3.00139 0.01140 0.02257 0.07573 0.09642 -2.90497 D35 -0.89552 0.00915 0.01709 0.06647 0.08226 -0.81326 D36 1.20271 0.01404 0.02455 0.08133 0.10112 1.30384 D37 -0.93095 0.00537 0.00546 0.05835 0.06367 -0.86728 D38 1.17492 0.00312 -0.00002 0.04910 0.04951 1.22443 D39 -3.01003 0.00801 0.00745 0.06395 0.06837 -2.94166 D40 1.19156 0.00372 0.01315 0.03558 0.04878 1.24034 D41 -2.98576 0.00146 0.00768 0.02633 0.03462 -2.95113 D42 -0.88752 0.00636 0.01514 0.04119 0.05348 -0.83404 D43 -0.79665 0.01163 0.02924 0.07107 0.09988 -0.69678 D44 1.26746 0.00841 0.01783 0.06266 0.07917 1.34663 D45 -2.86632 0.01536 0.02635 0.09526 0.12162 -2.74470 D46 -2.92837 0.00539 0.01516 0.05325 0.06884 -2.85954 D47 -0.86426 0.00217 0.00375 0.04484 0.04813 -0.81614 D48 1.28514 0.00913 0.01227 0.07744 0.09058 1.37572 D49 1.24831 0.00813 0.02055 0.06629 0.08640 1.33471 D50 -2.97076 0.00491 0.00914 0.05788 0.06569 -2.90508 D51 -0.82136 0.01186 0.01766 0.09048 0.10814 -0.71322 D52 -3.09299 0.00142 0.01513 -0.01207 -0.00104 -3.09403 D53 -1.00191 -0.00078 0.00276 -0.01852 -0.01932 -1.02123 D54 1.13849 -0.00066 0.00965 -0.02783 -0.02269 1.11581 D55 1.09160 -0.00306 0.00393 -0.02430 -0.02146 1.07014 D56 -3.10051 -0.00527 -0.00845 -0.03075 -0.03974 -3.14025 D57 -0.96010 -0.00514 -0.00156 -0.04007 -0.04311 -1.00321 D58 -0.97156 0.00522 0.01553 0.01901 0.03394 -0.93762 D59 1.11952 0.00301 0.00315 0.01256 0.01566 1.13518 D60 -3.02326 0.00314 0.01004 0.00324 0.01230 -3.01097 D61 2.91773 0.00122 0.01738 -0.00609 0.00814 2.92587 D62 -1.26802 -0.00375 0.00525 -0.03621 -0.03288 -1.30090 D63 0.76611 -0.00667 0.01223 -0.05235 -0.04732 0.71879 D64 0.87304 0.00221 0.00422 0.00390 0.00741 0.88046 D65 2.97047 -0.00275 -0.00790 -0.02622 -0.03361 2.93686 D66 -1.27858 -0.00567 -0.00092 -0.04236 -0.04805 -1.32663 D67 -1.22022 0.00352 0.01550 0.00541 0.01974 -1.20048 D68 0.87721 -0.00144 0.00337 -0.02471 -0.02128 0.85593 D69 2.91134 -0.00436 0.01035 -0.04085 -0.03572 2.87562 D70 0.64781 0.00766 0.02366 0.02262 0.04416 0.69197 D71 -2.41325 0.01574 0.03693 0.06816 0.10559 -2.30766 D72 -1.50787 -0.00222 0.00200 -0.00993 -0.01059 -1.51846 D73 1.71425 0.00587 0.01527 0.03561 0.05084 1.76509 D74 2.68176 0.00310 0.01697 0.01762 0.03049 2.71225 D75 -0.37930 0.01118 0.03024 0.06317 0.09191 -0.28739 D76 -2.69102 0.01284 0.03460 0.02586 0.06440 -2.62662 D77 0.39546 0.00534 0.01458 0.00017 0.01692 0.41238 D78 0.36850 0.00466 0.02110 -0.01955 0.00319 0.37170 D79 -2.82820 -0.00284 0.00108 -0.04524 -0.04429 -2.87249 D80 2.65104 -0.00993 -0.03536 -0.01433 -0.05096 2.60008 D81 -0.41932 -0.00212 -0.00983 0.00796 -0.00242 -0.42174 D82 -0.41286 -0.00296 -0.02307 0.02667 0.00210 -0.41076 D83 2.79996 0.00485 0.00247 0.04897 0.05065 2.85060 D84 0.04668 0.00170 0.00498 -0.00884 -0.00449 0.04220 D85 3.11108 -0.00822 -0.02407 -0.03081 -0.05590 3.05518 D86 -3.03989 0.00922 0.02496 0.01700 0.04321 -2.99667 D87 0.02451 -0.00070 -0.00409 -0.00496 -0.00820 0.01631 D88 0.03504 0.00037 0.00340 -0.00388 -0.00093 0.03411 D89 -3.04423 0.00723 0.02622 0.01840 0.04593 -2.99830 D90 3.10535 -0.00754 -0.02222 -0.02655 -0.05026 3.05509 D91 0.02608 -0.00068 0.00060 -0.00426 -0.00341 0.02267 D92 2.60827 -0.01412 -0.04721 -0.02365 -0.07011 2.53817 D93 -0.42560 -0.00422 -0.02538 0.03404 0.00660 -0.41900 D94 -0.45596 -0.00415 -0.01807 -0.00157 -0.01838 -0.47435 D95 2.79335 0.00575 0.00376 0.05612 0.05832 2.85167 D96 -2.64760 0.01059 0.04201 0.01989 0.06491 -2.58269 D97 0.39562 0.00063 0.02077 -0.03528 -0.01296 0.38266 D98 0.43162 0.00379 0.01917 -0.00213 0.01853 0.45014 D99 -2.80835 -0.00617 -0.00207 -0.05730 -0.05934 -2.86770 Item Value Threshold Converged? Maximum Force 0.043515 0.000450 NO RMS Force 0.010884 0.000300 NO Maximum Displacement 0.510046 0.001800 NO RMS Displacement 0.104731 0.001200 NO Predicted change in Energy=-4.848603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:27:27 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 -2.938274 -0.197914 0.288311 2 1 0 -3.344530 -0.127007 1.325542 3 1 0 -3.708370 -0.651659 -0.372785 4 6 0 -2.583076 1.241379 -0.241020 5 1 0 -2.574368 1.199471 -1.357443 6 1 0 -3.334215 1.987420 0.092091 7 6 0 -1.163307 1.574830 0.204093 8 1 0 -0.603555 0.717241 -0.202601 9 1 0 -1.141015 1.561393 1.322301 10 6 0 -0.330676 2.807562 -0.229997 11 1 0 -0.639200 3.662053 0.411157 12 1 0 -0.449497 3.093112 -1.300259 13 6 0 1.162896 2.380451 -0.007075 14 1 0 1.891979 3.219752 -0.041962 15 1 0 1.181517 1.917668 1.006944 16 6 0 1.585898 1.398755 -1.122029 17 1 0 0.763470 0.698649 -1.342961 18 1 0 1.772473 2.016401 -2.032942 19 6 0 2.757112 0.451268 -0.865021 20 1 0 2.907172 -0.116153 -1.815433 21 1 0 3.682103 1.020121 -0.621572 22 6 0 2.473323 -0.562171 0.280831 23 1 0 3.241852 -1.368497 0.293178 24 1 0 2.549791 0.031793 1.226047 25 6 0 1.103469 -1.151387 0.297769 26 6 0 0.374298 -1.550650 -0.841645 27 6 0 0.432004 -1.153583 1.538220 28 6 0 -1.036293 -1.495509 -0.816144 29 1 0 0.889952 -1.803149 -1.750960 30 6 0 -0.963004 -1.051375 1.559019 31 1 0 0.996656 -1.121673 2.453339 32 6 0 -1.670433 -0.990267 0.339440 33 1 0 -1.604193 -1.719671 -1.699667 34 1 0 -1.485210 -0.918567 2.491395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116207 0.000000 3 H 1.111747 1.814374 0.000000 4 C 1.574141 2.215042 2.206183 0.000000 5 H 2.189433 3.090485 2.383736 1.117243 0.000000 6 H 2.229564 2.447919 2.705705 1.109842 1.816420 7 C 2.510024 2.985235 3.430362 1.524814 2.137844 8 H 2.555272 3.249757 3.397459 2.048097 2.334590 9 H 2.719271 2.776001 3.789753 2.150795 3.060476 10 C 4.012617 4.484943 4.836881 2.743420 2.981819 11 H 4.494461 4.744670 5.351867 3.172326 3.596822 12 H 4.421359 5.064110 5.050126 3.017127 2.846791 13 C 4.853330 5.327298 5.749493 3.922310 4.145521 14 H 5.926286 6.363324 6.816244 4.896907 5.075458 15 H 4.686661 4.976675 5.693513 4.023299 4.495864 16 C 5.000655 5.712064 5.726679 4.263953 4.171684 17 H 4.143402 4.967723 4.770946 3.564856 3.375232 18 H 5.699346 6.485163 6.317778 4.773097 4.474226 19 C 5.847139 6.508687 6.577325 5.434267 5.406197 20 H 6.213023 6.996400 6.792157 5.870646 5.655784 21 H 6.792709 7.381106 7.581283 6.280625 6.302150 22 C 5.423847 5.926905 6.216796 5.393727 5.591645 23 H 6.290011 6.781408 7.018757 6.405201 6.568669 24 H 5.572340 5.897299 6.495226 5.473729 5.856184 25 C 4.152696 4.678714 4.883970 4.427893 4.668269 26 C 3.752310 4.533557 4.206685 4.111233 4.064953 27 C 3.719455 3.919349 4.587654 4.241726 4.791659 28 C 2.553646 3.433304 2.837014 3.195914 3.149856 29 H 4.625011 5.495922 4.936585 4.859115 4.601314 30 C 2.498956 2.565274 3.380632 3.334890 4.021013 31 H 4.585232 4.594256 5.508645 5.065379 5.715066 32 C 1.495948 2.126080 2.185202 2.479939 2.914011 33 H 2.836825 3.836306 2.707181 3.442917 3.095116 34 H 2.735747 2.332992 3.635548 3.651954 4.526135 6 7 8 9 10 6 H 0.000000 7 C 2.212604 0.000000 8 H 3.026004 1.101899 0.000000 9 H 2.550498 1.118511 1.823947 0.000000 10 C 3.130115 1.549625 2.108235 2.149236 0.000000 11 H 3.188935 2.161959 3.008303 2.344094 1.111944 12 H 3.388627 2.253393 2.621707 3.114832 1.114055 13 C 4.515342 2.470797 2.434101 2.783182 1.569355 14 H 5.371193 3.478662 3.537804 3.716238 2.268359 15 H 4.607999 2.502061 2.467894 2.370767 2.146780 16 C 5.101777 3.057406 2.470529 3.665687 2.540416 17 H 4.528943 2.621743 1.780315 3.387479 2.623616 18 H 5.531263 3.717273 3.268559 4.466890 2.880934 19 C 6.354533 4.216051 3.435640 4.605665 3.935710 20 H 6.857009 4.848371 3.952338 5.389559 4.641699 21 H 7.118547 4.946456 4.316728 5.228202 4.410292 22 C 6.345355 4.218737 3.367162 4.319447 4.413441 23 H 7.385612 5.298729 4.402641 5.371487 5.520520 24 H 6.303322 4.148790 3.529089 3.996373 4.257001 25 C 5.439434 3.546731 2.579936 3.666953 4.243652 26 C 5.209882 3.636815 2.551059 4.082113 4.457030 27 C 5.112885 3.430619 2.757321 3.145171 4.404423 28 C 4.270379 3.237900 2.336656 3.732099 4.399760 29 H 5.967314 4.410085 3.313660 4.988978 5.006188 30 C 4.124171 2.961907 2.522005 2.629501 4.300211 31 H 5.830814 4.122582 3.605037 3.612164 4.939736 32 C 3.419937 2.618247 2.085095 2.785187 4.067274 33 H 4.466083 3.830459 3.030020 4.484663 4.927232 34 H 4.197647 3.398882 3.272735 2.763232 4.756360 11 12 13 14 15 11 H 0.000000 12 H 1.813457 0.000000 13 C 2.250550 2.186326 0.000000 14 H 2.609179 2.661177 1.112298 0.000000 15 H 2.590918 3.060239 1.114787 1.816696 0.000000 16 C 3.524804 2.654326 1.544596 2.139219 2.228300 17 H 3.718357 2.684505 2.184625 3.053210 2.680079 18 H 3.807618 2.575516 2.146684 2.329450 3.098368 19 C 4.844864 4.177453 2.645627 3.015027 2.852557 20 H 5.639973 4.672473 3.541988 3.912042 3.883313 21 H 5.169140 4.672048 2.928226 2.894628 3.116182 22 C 5.248701 4.940022 3.234058 3.839935 2.888876 23 H 6.354756 6.005918 4.297303 4.794424 3.943770 24 H 4.900256 4.974900 2.993370 3.493372 2.340236 25 C 5.120445 4.793867 3.545467 4.454662 3.150891 26 C 5.456094 4.738511 4.095356 5.069475 4.012245 27 C 5.060445 5.183476 3.925753 4.873865 3.205714 28 C 5.316428 4.651251 4.529248 5.604268 4.460057 29 H 6.073013 5.096138 4.540720 5.399469 4.640638 30 C 4.861979 5.061218 4.330073 5.381133 3.703913 31 H 5.452575 5.826257 4.283240 5.086856 3.371027 32 C 4.765781 4.566539 4.416963 5.528156 4.127380 33 H 5.860865 4.965453 5.228063 6.274480 5.321292 34 H 5.101491 5.616307 4.913078 5.911767 4.166444 16 17 18 19 20 16 C 0.000000 17 H 1.102429 0.000000 18 H 1.116270 1.797397 0.000000 19 C 1.528243 2.065002 2.187052 0.000000 20 H 2.126386 2.341493 2.425415 1.117035 0.000000 21 H 2.188126 3.023602 2.575117 1.112866 1.821247 22 C 2.569196 2.673941 3.534653 1.555819 2.186660 23 H 3.521744 3.618344 4.362046 2.210869 2.475201 24 H 2.882904 3.199287 3.894086 2.142780 3.065976 25 C 2.958342 2.496041 3.989318 2.579751 2.964907 26 C 3.200872 2.337117 4.012223 3.112237 3.069445 27 C 3.863008 3.441197 4.959724 3.709076 4.295313 28 C 3.917425 2.886349 4.658678 4.264065 4.295593 29 H 3.336478 2.538002 3.930308 3.058360 2.630454 30 C 4.437123 3.803259 5.458596 4.687555 5.219179 31 H 4.413957 4.216614 5.529568 4.072451 4.783676 32 C 4.294999 3.406874 5.149938 4.809564 5.134396 33 H 4.498325 3.403136 5.046898 4.942730 4.789267 34 H 5.278117 4.730140 6.300489 5.580257 6.203680 21 22 23 24 25 21 H 0.000000 22 C 2.186122 0.000000 23 H 2.595397 1.113980 0.000000 24 H 2.381726 1.118961 1.819341 0.000000 25 C 3.494279 1.491295 2.149381 2.086495 0.000000 26 C 4.195100 2.577391 3.089314 3.392970 1.410448 27 C 4.466860 2.469368 3.080838 2.446956 1.410528 28 C 5.350656 3.793663 4.421453 4.400363 2.436761 29 H 4.128253 2.859241 3.146244 3.871001 2.160480 30 C 5.533814 3.698842 4.402696 3.691051 2.423028 31 H 4.610204 2.685773 3.125399 2.291060 2.158419 32 C 5.797832 4.166223 4.927041 4.431814 2.778890 33 H 6.050923 4.678494 5.251561 5.374291 3.412349 34 H 6.336418 4.547921 5.232562 4.334227 3.401096 26 27 28 29 30 26 C 0.000000 27 C 2.413452 0.000000 28 C 1.411899 2.795683 0.000000 29 H 1.075411 3.383838 2.163086 0.000000 30 C 2.792998 1.398902 2.417442 3.867114 0.000000 31 H 3.380572 1.075775 3.868095 4.260507 2.155231 32 C 2.426915 2.425693 1.411658 3.403839 1.411227 33 H 2.163145 3.866583 1.073951 2.496068 3.387739 34 H 3.868650 2.153945 3.387359 4.941806 1.076876 31 32 33 34 31 H 0.000000 32 C 3.405760 0.000000 33 H 4.936545 2.166651 0.000000 34 H 2.490454 2.161101 4.268597 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9351044 0.6989401 0.4972140 Leave Link 202 at Fri May 8 10:27:27 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 Fri May 8 10:27:27 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= 442.911281764 ECS= 5.637558894 EG= 0.609041531 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 449.157882190 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 525.1659114328 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:27:27 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:27:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:27:27 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 Fri May 8 10:27:28 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.771318392892226E-01 DIIS: error= 1.39D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.771318392892226E-01 IErMin= 1 ErrMin= 1.39D-02 ErrMax= 1.39D-02 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 1.13D-02 IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-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=2.51D-03 MaxDP=4.04D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.389362113282914E-01 Delta-E= -0.038195627961 Rises=F Damp=F DIIS: error= 6.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.389362113282914E-01 IErMin= 2 ErrMin= 6.17D-03 ErrMax= 6.17D-03 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 1.13D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.17D-02 Coeff-Com: -0.513D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.481D+00 0.148D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.57D-03 MaxDP=2.68D-02 DE=-3.82D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.313455367825100E-01 Delta-E= -0.007590674546 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.313455367825100E-01 IErMin= 3 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.176D+00-0.644D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.174D+00-0.636D+00 0.146D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=5.99D-03 DE=-7.59D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.310710848657436E-01 Delta-E= -0.000274451917 Rises=F Damp=F DIIS: error= 9.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.310710848657436E-01 IErMin= 4 ErrMin= 9.90D-05 ErrMax= 9.90D-05 EMaxC= 1.00D-01 BMatC= 9.67D-07 BMatP= 4.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-01 0.250D+00-0.640D+00 0.146D+01 Coeff: -0.665D-01 0.250D+00-0.640D+00 0.146D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=5.17D-05 MaxDP=5.90D-04 DE=-2.74D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.310647492290173E-01 Delta-E= -0.000006335637 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.310647492290173E-01 IErMin= 5 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 6.55D-08 BMatP= 9.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-01-0.849D-01 0.226D+00-0.662D+00 0.150D+01 Coeff: 0.224D-01-0.849D-01 0.226D+00-0.662D+00 0.150D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=2.98D-04 DE=-6.34D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.310641440378276E-01 Delta-E= -0.000000605191 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.310641440378276E-01 IErMin= 6 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 9.09D-09 BMatP= 6.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-02 0.264D-01-0.714D-01 0.237D+00-0.794D+00 0.161D+01 Coeff: -0.695D-02 0.264D-01-0.714D-01 0.237D+00-0.794D+00 0.161D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=8.57D-06 MaxDP=1.71D-04 DE=-6.05D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.310640234972652E-01 Delta-E= -0.000000120541 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.310640234972652E-01 IErMin= 7 ErrMin= 7.77D-06 ErrMax= 7.77D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 9.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.885D-03 0.279D-02-0.188D-01 0.167D+00-0.827D+00 Coeff-Com: 0.168D+01 Coeff: 0.237D-03-0.885D-03 0.279D-02-0.188D-01 0.167D+00-0.827D+00 Coeff: 0.168D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=1.03D-04 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.310639911665476E-01 Delta-E= -0.000000032331 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.310639911665476E-01 IErMin= 8 ErrMin= 3.34D-06 ErrMax= 3.34D-06 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-03-0.281D-02 0.763D-02-0.242D-01 0.713D-01-0.305D-01 Coeff-Com: -0.576D+00 0.155D+01 Coeff: 0.739D-03-0.281D-02 0.763D-02-0.242D-01 0.713D-01-0.305D-01 Coeff: -0.576D+00 0.155D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=5.06D-05 DE=-3.23D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.310639846369440E-01 Delta-E= -0.000000006530 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.310639846369440E-01 IErMin= 9 ErrMin= 9.69D-07 ErrMax= 9.69D-07 EMaxC= 1.00D-01 BMatC= 6.66D-11 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-04 0.212D-03-0.622D-03 0.213D-02-0.112D-01 0.534D-01 Coeff-Com: -0.695D-01-0.313D+00 0.134D+01 Coeff: -0.548D-04 0.212D-03-0.622D-03 0.213D-02-0.112D-01 0.534D-01 Coeff: -0.695D-01-0.313D+00 0.134D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=1.64D-05 DE=-6.53D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.310639839635769E-01 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.310639839635769E-01 IErMin=10 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 6.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-04 0.918D-04-0.224D-03 0.617D-03-0.179D-02-0.298D-03 Coeff-Com: 0.164D-01-0.208D-03-0.296D+00 0.128D+01 Coeff: -0.249D-04 0.918D-04-0.224D-03 0.617D-03-0.179D-02-0.298D-03 Coeff: 0.164D-01-0.208D-03-0.296D+00 0.128D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.30D-06 DE=-6.73D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.310639839203759E-01 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.310639839203759E-01 IErMin=11 ErrMin= 6.92D-08 ErrMax= 6.92D-08 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 5.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-05-0.358D-05 0.295D-05 0.393D-05-0.107D-04 0.609D-03 Coeff-Com: -0.312D-02 0.244D-03 0.603D-01-0.416D+00 0.136D+01 Coeff: 0.123D-05-0.358D-05 0.295D-05 0.393D-05-0.107D-04 0.609D-03 Coeff: -0.312D-02 0.244D-03 0.603D-01-0.416D+00 0.136D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=7.69D-07 DE=-4.32D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.310639839174200E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.23D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.310639839174200E-01 IErMin=12 ErrMin= 3.23D-08 ErrMax= 3.23D-08 EMaxC= 1.00D-01 BMatC= 6.08D-14 BMatP= 5.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-05 0.141D-04-0.350D-04 0.107D-03-0.365D-03 0.588D-03 Coeff-Com: 0.594D-03-0.512D-03-0.248D-01 0.167D+00-0.740D+00 0.160D+01 Coeff: -0.386D-05 0.141D-04-0.350D-04 0.107D-03-0.365D-03 0.588D-03 Coeff: 0.594D-03-0.512D-03-0.248D-01 0.167D+00-0.740D+00 0.160D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=4.72D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.310639839150326E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.310639839150326E-01 IErMin=13 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 7.53D-15 BMatP= 6.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-06-0.170D-05 0.451D-05-0.206D-04 0.105D-03-0.188D-03 Coeff-Com: -0.379D-03 0.696D-03 0.808D-02-0.564D-01 0.274D+00-0.851D+00 Coeff-Com: 0.163D+01 Coeff: 0.460D-06-0.170D-05 0.451D-05-0.206D-04 0.105D-03-0.188D-03 Coeff: -0.379D-03 0.696D-03 0.808D-02-0.564D-01 0.274D+00-0.851D+00 Coeff: 0.163D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=8.28D-09 MaxDP=2.01D-07 DE=-2.39D-12 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=8.28D-09 MaxDP=2.01D-07 DE=-2.39D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.310639839150E-01 A.U. after 14 cycles Convg = 0.8281D-08 -V/T = 1.0003 KE=-1.241547261909D+02 PE=-8.747576507079D+02 EE= 4.737775294500D+02 Leave Link 502 at Fri May 8 10:27:28 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 Fri May 8 10:27:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:27:28 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 Fri May 8 10:27:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.61361918D-02 1.94709396D-01-4.52763952D-02 Cartesian Forces: Max 0.024805782 RMS 0.009574648 Leave Link 716 at Fri May 8 10:27:28 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:27:28 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 202.6104013712 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:27:28 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 8.321D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:27:28 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:27:29 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= -231.050178232759 Leave Link 401 at Fri May 8 10:27:29 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:27:31 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000425 CU -0.003908 UV -0.000650 TOTAL -230.740409 ITN= 1 MaxIt= 64 E= -230.7354255271 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7406465748 DE=-5.22D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7419076154 DE=-1.26D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7422221614 DE=-3.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7423184018 DE=-9.62D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7423367335 DE=-1.83D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7423496755 DE=-1.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7423524476 DE=-2.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7423535491 DE=-1.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7423541061 DE=-5.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7423544134 DE=-3.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7423545914 DE=-1.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7423546979 DE=-1.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7423547629 DE=-6.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7423548030 DE=-4.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7423548280 DE=-2.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7423548436 DE=-1.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.7423548534 DE=-9.80D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7423548595 ( 1) 0.9301582 ( 3)-0.1735146 ( 31)-0.1518334 ( 17) 0.1425810 ( 13)-0.1231169 ( 36)-0.1190731 ( 64)-0.1181575 ( 60)-0.0432127 ( 101)-0.0421574 ( 29)-0.0403569 ( 42) 0.0382468 ( 67) 0.0371102 ( 69)-0.0368342 ( 40)-0.0337340 ( 78) 0.0308533 ( 105) 0.0304943 ( 11)-0.0296971 ( 14)-0.0294996 ( 142) 0.0283677 ( 135) 0.0164929 ( 171) 0.0159509 ( 57) 0.0151804 ( 53)-0.0145939 ( 160) 0.0140752 ( 50) 0.0127073 ( 51)-0.0121569 ( 145)-0.0119915 ( 91)-0.0117859 ( 84) 0.0115451 ( 163)-0.0110270 ( 116)-0.0107503 ( 98) 0.0105726 ( 110) 0.0091100 ( 133) 0.0087377 ( 131)-0.0082664 ( 122) 0.0077319 ( 146) 0.0073673 ( 126)-0.0071763 ( 93) 0.0069332 ( 121) 0.0065873 ( 82)-0.0063113 ( 55) 0.0060466 ( 175)-0.0057537 ( 46)-0.0054149 ( 128)-0.0041612 ( 119) 0.0037626 ( 70)-0.0025162 ( 21) 0.0024860 ( 71) 0.0024542 ( 39) 0.0019271 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195368D+01 2 0.415877D-06 0.189029D+01 3 -0.112510D-06 0.550329D-06 0.187571D+01 4 0.183397D-06 0.174854D-05 -0.244472D-06 0.125309D+00 5 0.277998D-06 -0.105231D-06 0.119939D-05 0.596523D-06 0.110722D+00 6 -0.373098D-10 -0.122859D-06 -0.173563D-06 0.375614D-07 0.493496D-06 6 6 0.442824D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:28:04 2009, MaxMem= 157286400 cpu: 32.2 (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 Fri May 8 10:28:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434462 TIMES. Leave Link 702 at Fri May 8 10:28:07 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= 874850 KCalc= 0 KAssym= 606859 1 0 176364 411744 46276 765 2 0 72012 266447 46793 1020 3 0 3048 18601 4881 135 4 0 99090 175559 30113 780 5 0 24102 59299 13237 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:28:14 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.54687705D-02 1.66924262D-01-1.81124529D-02 Cartesian Forces: Max 0.020828295 RMS 0.004407955 Leave Link 716 at Fri May 8 10:28:14 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:28:14 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= 85.807121601 ECS= 2.280594769 EG= 0.204836837 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.292553206 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 119.5769750405 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:28:15 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 10:28:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:28:15 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 Fri May 8 10:28:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.706939132232947E-01 DIIS: error= 8.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.706939132232947E-01 IErMin= 1 ErrMin= 8.31D-03 ErrMax= 8.31D-03 EMaxC= 1.00D-01 BMatC= 2.62D-03 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.31D-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=2.80D-03 MaxDP=1.36D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.627671651861448E-01 Delta-E= -0.007926748037 Rises=F Damp=F DIIS: error= 3.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.627671651861448E-01 IErMin= 2 ErrMin= 3.11D-03 ErrMax= 3.11D-03 EMaxC= 1.00D-01 BMatC= 3.19D-04 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02 Coeff-Com: -0.470D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.455D+00 0.146D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.63D-03 MaxDP=7.83D-03 DE=-7.93D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.613998922618180E-01 Delta-E= -0.001367272924 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.613998922618180E-01 IErMin= 3 ErrMin= 3.56D-04 ErrMax= 3.56D-04 EMaxC= 1.00D-01 BMatC= 8.40D-06 BMatP= 3.19D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: 0.172D+00-0.631D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.171D+00-0.629D+00 0.146D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=3.73D-04 MaxDP=1.93D-03 DE=-1.37D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.613479955362379E-01 Delta-E= -0.000051896726 Rises=F Damp=F DIIS: error= 9.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.613479955362379E-01 IErMin= 4 ErrMin= 9.63D-05 ErrMax= 9.63D-05 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 8.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.380D+00-0.986D+00 0.171D+01 Coeff: -0.101D+00 0.380D+00-0.986D+00 0.171D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=6.16D-04 DE=-5.19D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.613444015635025E-01 Delta-E= -0.000003593973 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.613444015635025E-01 IErMin= 5 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 4.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01-0.663D-01 0.182D+00-0.468D+00 0.133D+01 Coeff: 0.175D-01-0.663D-01 0.182D+00-0.468D+00 0.133D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=1.94D-04 DE=-3.59D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.613442025770894E-01 Delta-E= -0.000000198986 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.613442025770894E-01 IErMin= 6 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.946D-02-0.289D-01 0.127D+00-0.701D+00 0.160D+01 Coeff: -0.244D-02 0.946D-02-0.289D-01 0.127D+00-0.701D+00 0.160D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.08D-04 DE=-1.99D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.613441586935011E-01 Delta-E= -0.000000043884 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.613441586935011E-01 IErMin= 7 ErrMin= 5.28D-06 ErrMax= 5.28D-06 EMaxC= 1.00D-01 BMatC= 8.08D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.389D-02-0.814D-02-0.268D-01 0.394D+00-0.154D+01 Coeff-Com: 0.217D+01 Coeff: -0.108D-02 0.389D-02-0.814D-02-0.268D-01 0.394D+00-0.154D+01 Coeff: 0.217D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=8.65D-05 DE=-4.39D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.613441436741340E-01 Delta-E= -0.000000015019 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.613441436741340E-01 IErMin= 8 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 6.92D-11 BMatP= 8.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-03-0.173D-02 0.430D-02 0.733D-03-0.895D-01 0.485D+00 Coeff-Com: -0.993D+00 0.159D+01 Coeff: 0.465D-03-0.173D-02 0.430D-02 0.733D-03-0.895D-01 0.485D+00 Coeff: -0.993D+00 0.159D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=2.27D-05 DE=-1.50D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.613441426760772E-01 Delta-E= -0.000000000998 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.613441426760772E-01 IErMin= 9 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 4.22D-12 BMatP= 6.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.435D-03-0.111D-02 0.372D-03 0.186D-01-0.120D+00 Coeff-Com: 0.282D+00-0.647D+00 0.147D+01 Coeff: -0.117D-03 0.435D-03-0.111D-02 0.372D-03 0.186D-01-0.120D+00 Coeff: 0.282D+00-0.647D+00 0.147D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=3.70D-06 DE=-9.98D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.613441426393706E-01 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 5.50D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.613441426393706E-01 IErMin=10 ErrMin= 5.50D-08 ErrMax= 5.50D-08 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 4.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-04-0.156D-03 0.397D-03-0.708D-04-0.722D-02 0.445D-01 Coeff-Com: -0.101D+00 0.226D+00-0.616D+00 0.145D+01 Coeff: 0.417D-04-0.156D-03 0.397D-03-0.708D-04-0.722D-02 0.445D-01 Coeff: -0.101D+00 0.226D+00-0.616D+00 0.145D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=7.43D-08 MaxDP=5.03D-07 DE=-3.67D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.613441426380916E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.613441426380916E-01 IErMin=11 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 7.73D-15 BMatP= 1.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-04 0.673D-04-0.172D-03 0.522D-04 0.286D-02-0.179D-01 Coeff-Com: 0.407D-01-0.897D-01 0.246D+00-0.687D+00 0.151D+01 Coeff: -0.180D-04 0.673D-04-0.172D-03 0.522D-04 0.286D-02-0.179D-01 Coeff: 0.407D-01-0.897D-01 0.246D+00-0.687D+00 0.151D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=6.76D-08 DE=-1.28D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.613441426380632E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.10D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.613441426380632E-01 IErMin=12 ErrMin= 2.10D-09 ErrMax= 2.10D-09 EMaxC= 1.00D-01 BMatC= 3.07D-16 BMatP= 7.73D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-05-0.214D-04 0.549D-04-0.243D-04-0.831D-03 0.534D-02 Coeff-Com: -0.123D-01 0.275D-01-0.758D-01 0.219D+00-0.608D+00 0.144D+01 Coeff: 0.574D-05-0.214D-04 0.549D-04-0.243D-04-0.831D-03 0.534D-02 Coeff: -0.123D-01 0.275D-01-0.758D-01 0.219D+00-0.608D+00 0.144D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.52D-09 MaxDP=1.43D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.52D-09 MaxDP=1.43D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.613441426381E-01 A.U. after 13 cycles Convg = 0.2524D-08 -V/T = 1.0012 KE=-4.956557427335D+01 PE=-1.687746942646D+02 EE= 9.882463764008D+01 Leave Link 502 at Fri May 8 10:28:15 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 Fri May 8 10:28:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:28:15 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 Fri May 8 10:28:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.51046772D-02 1.92344075D-01-2.50549314D-02 Cartesian Forces: Max 0.032097898 RMS 0.008727108 Leave Link 716 at Fri May 8 10:28:15 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.061344142638 ONIOM: gridpoint 2 method: high system: model energy: -230.742354859545 ONIOM: gridpoint 3 method: low system: real energy: 0.031063983915 ONIOM: extrapolated energy = -230.772635018268 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 5.65002851D-02 1.69289584D-01-3.83339167D-02 ONIOM: Dipole moment (Debye): X= 0.1436 Y= 0.4303 Z= -0.0974 Tot= 0.4640 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:28:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.65002851D-02 1.69289584D-01-3.83339167D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020670399 0.006762681 -0.004975345 2 1 -0.004177395 0.002470445 0.000731566 3 1 -0.000856285 -0.001362005 -0.002131597 4 6 0.008686938 -0.010720377 0.002416224 5 1 -0.004552800 0.001355431 -0.002493322 6 1 -0.001406827 -0.000445665 0.002460300 7 6 -0.004258485 0.023567884 -0.002941215 8 1 0.014841343 -0.006692298 0.000770031 9 1 0.000350846 -0.001257407 0.002474158 10 6 0.006876007 -0.024805782 0.004855225 11 1 0.005712910 0.003895224 0.000198306 12 1 -0.004851805 -0.002409059 0.000272726 13 6 -0.016851219 -0.007737614 -0.017243316 14 1 -0.005346933 0.006606328 0.002672137 15 1 0.007365930 -0.003246218 0.000741783 16 6 0.007851592 0.007193090 0.018036028 17 1 -0.014266142 -0.001388267 -0.008499208 18 1 0.003746426 -0.000254094 -0.002813138 19 6 -0.017917694 -0.006373656 0.016534036 20 1 0.003978939 -0.001941545 -0.001265744 21 1 0.002170997 -0.000023257 0.001253149 22 6 -0.010528875 0.004003335 -0.016054735 23 1 0.003513832 -0.000390699 -0.002755760 24 1 0.006730025 0.000916762 0.005280646 25 6 0.011406992 -0.001489451 0.000524667 26 6 -0.005108457 0.002427681 0.002852502 27 6 -0.009265192 0.003126567 -0.002523095 28 6 0.009855941 0.004352583 0.003235964 29 1 -0.000876200 0.003075653 -0.001496203 30 6 0.005909220 -0.000631945 -0.000363600 31 1 -0.001010418 0.004529166 0.000549517 32 6 -0.020386446 -0.010896719 0.002662689 33 1 0.000509691 0.004417484 -0.002330135 34 1 0.001483144 0.003365746 -0.000635242 ------------------------------------------------------------------- Cartesian Forces: Max 0.024805782 RMS 0.007732361 Leave Link 716 at Fri May 8 10:28:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022632960 RMS 0.004420897 Search for a local minimum. Step number 3 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44209D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.42D-02 DEPred=-4.85D-02 R= 9.12D-01 SS= 1.41D+00 RLast= 6.43D-01 DXNew= 8.4853D-01 1.9278D+00 Trust test= 9.12D-01 RLast= 6.43D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00248 0.00294 0.00367 0.00507 Eigenvalues --- 0.00842 0.01701 0.01809 0.01897 0.01957 Eigenvalues --- 0.02054 0.02098 0.02476 0.02614 0.02709 Eigenvalues --- 0.02760 0.02793 0.03273 0.03490 0.03881 Eigenvalues --- 0.03978 0.04333 0.04632 0.04660 0.04774 Eigenvalues --- 0.05038 0.05170 0.05325 0.05748 0.05960 Eigenvalues --- 0.06566 0.06945 0.07420 0.07588 0.07905 Eigenvalues --- 0.08225 0.08467 0.09247 0.09325 0.09707 Eigenvalues --- 0.10552 0.10782 0.11321 0.12008 0.12593 Eigenvalues --- 0.13272 0.13389 0.14934 0.15839 0.15860 Eigenvalues --- 0.15922 0.15943 0.17435 0.20619 0.21561 Eigenvalues --- 0.21772 0.22048 0.22969 0.23226 0.23656 Eigenvalues --- 0.24707 0.26337 0.27208 0.27531 0.27774 Eigenvalues --- 0.27965 0.29049 0.29476 0.30324 0.35731 Eigenvalues --- 0.37210 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 0.39221 0.40066 Eigenvalues --- 0.41706 0.44948 0.47001 0.50736 0.56180 Eigenvalues --- 0.740121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55476875D-02 EMin= 2.35535206D-03 Quartic linear search produced a step of 0.11883. Iteration 1 RMS(Cart)= 0.05576631 RMS(Int)= 0.00182914 Iteration 2 RMS(Cart)= 0.00220175 RMS(Int)= 0.00063286 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00063285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10933 0.00236 0.00777 0.00544 0.01321 2.12253 R2 2.10090 0.00242 0.00703 0.00567 0.01270 2.11360 R3 2.97470 -0.01325 -0.00073 -0.03984 -0.04022 2.93448 R4 2.82693 -0.01594 -0.00657 -0.04972 -0.05614 2.77079 R5 2.11128 0.00241 0.00795 0.00555 0.01350 2.12478 R6 2.09730 0.00139 0.00669 0.00299 0.00969 2.10699 R7 2.88148 -0.00244 -0.00570 -0.00360 -0.00893 2.87255 R8 2.08229 0.01246 0.00654 0.03173 0.03827 2.12055 R9 2.11368 0.00250 0.00824 0.00572 0.01395 2.12763 R10 2.92837 -0.02263 0.00166 -0.07786 -0.07586 2.85251 R11 2.10127 0.00152 0.00706 0.00330 0.01036 2.11163 R12 2.10526 -0.00036 0.00737 -0.00170 0.00567 2.11093 R13 2.96565 -0.02199 0.00156 -0.07508 -0.07347 2.89218 R14 2.10194 0.00140 0.00714 0.00295 0.01009 2.11202 R15 2.10664 0.00215 0.00761 0.00485 0.01247 2.11911 R16 2.91886 -0.01501 -0.00531 -0.05696 -0.06282 2.85604 R17 2.08329 0.01323 0.00637 0.03390 0.04028 2.12356 R18 2.10945 0.00278 0.00783 0.00653 0.01436 2.12381 R19 2.88796 -0.00443 -0.00770 -0.01202 -0.01985 2.86811 R20 2.11089 0.00260 0.00793 0.00605 0.01398 2.12487 R21 2.10301 0.00207 0.00724 0.00471 0.01195 2.11496 R22 2.94007 -0.01863 0.00176 -0.05607 -0.05437 2.88570 R23 2.10512 0.00268 0.00744 0.00630 0.01374 2.11885 R24 2.11453 0.00541 0.00834 0.01340 0.02175 2.13628 R25 2.81814 -0.01049 -0.00847 -0.03420 -0.04298 2.77516 R26 2.66536 -0.00300 -0.00152 -0.00955 -0.01197 2.65339 R27 2.66551 0.00128 0.00510 0.00402 0.00904 2.67455 R28 2.66810 -0.00766 0.00072 -0.01926 -0.01886 2.64924 R29 2.03223 0.00012 0.00089 0.00025 0.00113 2.03336 R30 2.64354 -0.00572 0.00995 -0.01023 -0.00009 2.64346 R31 2.03292 0.00007 0.00097 0.00009 0.00106 2.03398 R32 2.66765 -0.00325 0.00282 -0.00596 -0.00255 2.66510 R33 2.02947 0.00073 0.00068 0.00185 0.00252 2.03200 R34 2.66683 -0.00093 0.00766 -0.00320 0.00474 2.67157 R35 2.03500 -0.00085 0.00111 -0.00236 -0.00124 2.03376 A1 1.90327 -0.00060 0.00110 -0.00763 -0.00651 1.89677 A2 1.91401 -0.00051 -0.00493 -0.01272 -0.01920 1.89481 A3 1.88636 0.00199 0.00169 0.02850 0.03038 1.91674 A4 1.90659 0.00012 -0.00223 -0.00667 -0.00884 1.89774 A5 1.97275 0.00146 -0.00418 -0.01166 -0.01662 1.95612 A6 1.88026 -0.00250 0.00850 0.01027 0.02039 1.90065 A7 1.87914 -0.00100 -0.00349 -0.00679 -0.01169 1.86745 A8 1.94011 -0.00302 -0.00025 -0.02688 -0.02748 1.91263 A9 1.88798 0.00406 0.00362 0.04302 0.04740 1.93537 A10 1.90754 -0.00003 0.00073 -0.01410 -0.01348 1.89405 A11 1.86779 -0.00020 0.00156 0.02222 0.02379 1.89158 A12 1.97747 0.00024 -0.00222 -0.01517 -0.01762 1.95985 A13 1.76711 0.00817 -0.00580 0.06262 0.05635 1.82346 A14 1.88364 0.00321 -0.00225 0.02133 0.01867 1.90231 A15 2.20494 -0.00854 0.01070 -0.04084 -0.03017 2.17477 A16 1.92784 -0.00286 -0.00146 -0.02376 -0.02596 1.90188 A17 1.81604 -0.00422 -0.00095 -0.04700 -0.04713 1.76890 A18 1.85344 0.00385 -0.00116 0.02250 0.02154 1.87498 A19 1.87623 0.00465 -0.00557 0.03907 0.03358 1.90982 A20 1.99952 -0.00188 0.00258 -0.03101 -0.02860 1.97092 A21 1.82872 -0.00389 0.00693 -0.00591 0.00169 1.83041 A22 1.90432 -0.00065 0.00136 0.00237 0.00404 1.90836 A23 1.97284 -0.00110 -0.00305 -0.02288 -0.02632 1.94653 A24 1.88360 0.00267 -0.00209 0.01608 0.01379 1.89739 A25 1.99765 -0.00319 0.00212 -0.03667 -0.03456 1.96309 A26 1.83184 0.00497 -0.00572 0.03203 0.02640 1.85824 A27 1.90824 -0.00440 0.00760 -0.00327 0.00432 1.91255 A28 1.90797 -0.00153 0.00078 -0.01041 -0.00933 1.89864 A29 1.85191 0.00609 -0.00562 0.04379 0.03836 1.89027 A30 1.96945 -0.00232 0.00112 -0.02900 -0.02779 1.94165 A31 1.92195 -0.00141 0.00397 -0.00692 -0.00318 1.91877 A32 1.85788 0.00268 -0.00008 0.01134 0.01111 1.86898 A33 2.07434 -0.00321 0.00314 -0.01580 -0.01254 2.06179 A34 1.88866 -0.00234 -0.00379 -0.02596 -0.02956 1.85910 A35 1.78412 0.00493 -0.00593 0.05112 0.04520 1.82932 A36 1.93070 -0.00085 0.00211 -0.01600 -0.01398 1.91672 A37 1.84918 -0.00074 -0.00382 0.00361 -0.00072 1.84846 A38 1.93572 -0.00012 -0.00082 -0.00005 -0.00004 1.93567 A39 1.96917 0.00595 0.00770 0.05077 0.05817 2.02733 A40 1.91147 0.00006 0.00052 -0.01673 -0.01671 1.89476 A41 1.89679 -0.00220 0.00052 -0.01089 -0.01089 1.88591 A42 1.90018 -0.00301 -0.00408 -0.02760 -0.03218 1.86800 A43 1.93244 -0.00118 -0.00295 -0.03005 -0.03339 1.89905 A44 1.83786 0.00165 -0.00583 0.01060 0.00511 1.84297 A45 2.01893 -0.00683 0.01681 -0.00927 0.00664 2.02556 A46 1.90467 -0.00208 0.00030 -0.01810 -0.01842 1.88625 A47 1.92581 0.00463 -0.00295 0.01361 0.01098 1.93679 A48 1.83683 0.00400 -0.00598 0.03553 0.02938 1.86621 A49 2.18652 -0.00650 0.00498 -0.03135 -0.02714 2.15938 A50 2.03518 0.00654 -0.00182 0.02256 0.02076 2.05594 A51 2.05318 -0.00038 -0.00382 0.00203 -0.00300 2.05017 A52 2.08387 0.00105 0.00235 0.00851 0.01008 2.09395 A53 2.09629 0.00022 -0.00165 -0.00129 -0.00310 2.09319 A54 2.09843 -0.00142 -0.00109 -0.01103 -0.01224 2.08619 A55 2.08022 0.00054 0.00288 0.01367 0.01627 2.09649 A56 2.09230 0.00085 -0.00232 -0.00125 -0.00361 2.08869 A57 2.10436 -0.00150 -0.00104 -0.01448 -0.01561 2.08875 A58 2.06868 0.00076 0.00550 0.01417 0.02043 2.08911 A59 2.10052 -0.00102 -0.00319 -0.01237 -0.01642 2.08410 A60 2.10669 0.00005 -0.00286 -0.00695 -0.01084 2.09585 A61 2.08312 -0.00095 -0.00135 0.00172 0.00007 2.08319 A62 2.10071 -0.00031 0.00094 -0.00719 -0.00694 2.09377 A63 2.09417 0.00105 -0.00001 0.00053 -0.00012 2.09405 A64 2.14398 -0.00166 -0.00276 -0.02476 -0.03061 2.11337 A65 2.06840 -0.00052 0.00710 -0.00289 0.00018 2.06858 A66 2.05641 0.00127 -0.00551 0.00636 -0.00150 2.05490 D1 -2.75681 0.00355 0.00508 0.06116 0.06596 -2.69085 D2 -0.66804 0.00111 0.00359 0.02387 0.02747 -0.64056 D3 1.51352 0.00224 0.00314 0.01684 0.01923 1.53275 D4 -0.67182 0.00259 0.00185 0.04013 0.04174 -0.63008 D5 1.41695 0.00015 0.00036 0.00284 0.00325 1.42020 D6 -2.68468 0.00128 -0.00009 -0.00419 -0.00499 -2.68967 D7 1.47728 0.00288 0.00075 0.02823 0.02865 1.50594 D8 -2.71713 0.00044 -0.00074 -0.00905 -0.00984 -2.72697 D9 -0.53558 0.00157 -0.00118 -0.01608 -0.01808 -0.55365 D10 2.91686 0.00447 0.00555 0.06725 0.07138 2.98824 D11 -0.41036 -0.00121 -0.00433 -0.06789 -0.07258 -0.48293 D12 0.80872 0.00292 0.00562 0.06458 0.06943 0.87815 D13 -2.51850 -0.00276 -0.00426 -0.07056 -0.07453 -2.59302 D14 -1.29938 0.00357 0.00504 0.07320 0.07715 -1.22223 D15 1.65658 -0.00210 -0.00483 -0.06194 -0.06680 1.58978 D16 0.96096 0.00188 -0.00454 0.00014 -0.00320 0.95776 D17 -1.06417 0.00013 0.00092 -0.01002 -0.00885 -1.07301 D18 3.00251 -0.00146 -0.00450 -0.03098 -0.03488 2.96763 D19 -1.05932 0.00113 -0.00304 -0.02476 -0.02778 -1.08709 D20 -3.08445 -0.00063 0.00243 -0.03492 -0.03342 -3.11787 D21 0.98223 -0.00221 -0.00299 -0.05588 -0.05946 0.92277 D22 3.12017 0.00116 -0.00369 -0.01304 -0.01614 3.10403 D23 1.09504 -0.00060 0.00178 -0.02320 -0.02179 1.07326 D24 -1.12147 -0.00218 -0.00364 -0.04416 -0.04782 -1.16929 D25 1.44007 0.00285 0.00697 0.06043 0.06669 1.50677 D26 -0.67938 0.00152 0.00756 0.04906 0.05622 -0.62315 D27 -2.74003 0.00183 0.00451 0.05007 0.05368 -2.68635 D28 -2.82375 0.00488 0.00487 0.07784 0.08297 -2.74078 D29 1.33999 0.00355 0.00547 0.06647 0.07250 1.41248 D30 -0.72067 0.00386 0.00241 0.06748 0.06995 -0.65071 D31 -0.78858 0.00141 0.00227 0.03952 0.04163 -0.74695 D32 -2.90803 0.00008 0.00286 0.02815 0.03116 -2.87687 D33 1.31450 0.00039 -0.00019 0.02916 0.02861 1.34312 D34 -2.90497 0.00068 0.01146 0.03243 0.04393 -2.86104 D35 -0.81326 0.00034 0.00978 0.02039 0.03017 -0.78308 D36 1.30384 -0.00188 0.01202 0.00271 0.01474 1.31857 D37 -0.86728 0.00333 0.00757 0.06406 0.07163 -0.79565 D38 1.22443 0.00298 0.00588 0.05202 0.05787 1.28230 D39 -2.94166 0.00077 0.00812 0.03435 0.04244 -2.89922 D40 1.24034 0.00365 0.00580 0.06369 0.06942 1.30976 D41 -2.95113 0.00330 0.00411 0.05165 0.05567 -2.89547 D42 -0.83404 0.00109 0.00636 0.03397 0.04023 -0.79381 D43 -0.69678 0.00307 0.01187 0.10260 0.11446 -0.58232 D44 1.34663 0.00108 0.00941 0.07463 0.08403 1.43065 D45 -2.74470 -0.00014 0.01445 0.05083 0.06530 -2.67940 D46 -2.85954 0.00574 0.00818 0.12186 0.12994 -2.72959 D47 -0.81614 0.00375 0.00572 0.09389 0.09951 -0.71662 D48 1.37572 0.00253 0.01076 0.07009 0.08079 1.45651 D49 1.33471 0.00500 0.01027 0.12279 0.13309 1.46779 D50 -2.90508 0.00301 0.00781 0.09482 0.10265 -2.80242 D51 -0.71322 0.00179 0.01285 0.07102 0.08393 -0.62929 D52 -3.09403 0.00025 -0.00012 0.01677 0.01649 -3.07754 D53 -1.02123 -0.00019 -0.00230 -0.00114 -0.00391 -1.02514 D54 1.11581 0.00008 -0.00270 -0.00055 -0.00343 1.11237 D55 1.07014 0.00012 -0.00255 -0.00477 -0.00734 1.06280 D56 -3.14025 -0.00031 -0.00472 -0.02268 -0.02773 3.11521 D57 -1.00321 -0.00004 -0.00512 -0.02209 -0.02726 -1.03047 D58 -0.93762 0.00061 0.00403 0.00522 0.00944 -0.92818 D59 1.13518 0.00018 0.00186 -0.01269 -0.01095 1.12423 D60 -3.01097 0.00045 0.00146 -0.01211 -0.01048 -3.02145 D61 2.92587 -0.00073 0.00097 -0.02305 -0.02243 2.90345 D62 -1.30090 -0.00285 -0.00391 -0.05371 -0.05763 -1.35854 D63 0.71879 -0.00047 -0.00562 -0.00785 -0.01392 0.70487 D64 0.88046 -0.00195 0.00088 -0.05075 -0.04994 0.83052 D65 2.93686 -0.00406 -0.00399 -0.08141 -0.08515 2.85172 D66 -1.32663 -0.00168 -0.00571 -0.03556 -0.04143 -1.36806 D67 -1.20048 0.00101 0.00235 -0.00830 -0.00657 -1.20705 D68 0.85593 -0.00111 -0.00253 -0.03896 -0.04178 0.81415 D69 2.87562 0.00127 -0.00424 0.00690 0.00194 2.87756 D70 0.69197 -0.00193 0.00525 -0.02105 -0.01652 0.67545 D71 -2.30766 0.00086 0.01255 0.03593 0.04798 -2.25968 D72 -1.51846 0.00124 -0.00126 0.01610 0.01453 -1.50393 D73 1.76509 0.00403 0.00604 0.07308 0.07903 1.84412 D74 2.71225 -0.00088 0.00362 0.01068 0.01378 2.72603 D75 -0.28739 0.00191 0.01092 0.06766 0.07828 -0.20910 D76 -2.62662 -0.00036 0.00765 0.00258 0.00956 -2.61705 D77 0.41238 -0.00212 0.00201 -0.04044 -0.03892 0.37346 D78 0.37170 -0.00268 0.00038 -0.05346 -0.05298 0.31872 D79 -2.87249 -0.00444 -0.00526 -0.09648 -0.10146 -2.97396 D80 2.60008 0.00057 -0.00606 0.01865 0.01171 2.61179 D81 -0.42174 0.00170 -0.00029 0.03907 0.03819 -0.38355 D82 -0.41076 0.00372 0.00025 0.07413 0.07432 -0.33644 D83 2.85060 0.00485 0.00602 0.09456 0.10081 2.95141 D84 0.04220 -0.00109 -0.00053 -0.02062 -0.02122 0.02098 D85 3.05518 -0.00290 -0.00664 -0.06623 -0.07220 2.98298 D86 -2.99667 0.00057 0.00513 0.02187 0.02653 -2.97014 D87 0.01631 -0.00124 -0.00097 -0.02373 -0.02445 -0.00814 D88 0.03411 -0.00081 -0.00011 -0.02074 -0.02110 0.01302 D89 -2.99830 0.00144 0.00546 0.03109 0.03673 -2.96157 D90 3.05509 -0.00178 -0.00597 -0.04037 -0.04673 3.00835 D91 0.02267 0.00047 -0.00041 0.01146 0.01109 0.03376 D92 2.53817 -0.00258 -0.00833 -0.06317 -0.06971 2.46845 D93 -0.41900 0.00324 0.00078 0.07199 0.07295 -0.34605 D94 -0.47435 -0.00068 -0.00218 -0.01699 -0.01798 -0.49232 D95 2.85167 0.00514 0.00693 0.11818 0.12469 2.97636 D96 -2.58269 0.00298 0.00771 0.07816 0.08738 -2.49531 D97 0.38266 -0.00272 -0.00154 -0.05344 -0.05488 0.32777 D98 0.45014 0.00065 0.00220 0.02604 0.02910 0.47925 D99 -2.86770 -0.00504 -0.00705 -0.10556 -0.11315 -2.98085 Item Value Threshold Converged? Maximum Force 0.022633 0.000450 NO RMS Force 0.004421 0.000300 NO Maximum Displacement 0.268746 0.001800 NO RMS Displacement 0.056083 0.001200 NO Predicted change in Energy=-1.667984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:28:16 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 -2.907894 -0.215116 0.273116 2 1 0 -3.374234 -0.116379 1.290145 3 1 0 -3.666805 -0.641793 -0.429003 4 6 0 -2.506346 1.199424 -0.226093 5 1 0 -2.503043 1.162709 -1.349873 6 1 0 -3.270394 1.942324 0.101760 7 6 0 -1.108054 1.563969 0.245659 8 1 0 -0.461341 0.721329 -0.116194 9 1 0 -1.093440 1.579178 1.371358 10 6 0 -0.327562 2.764118 -0.232886 11 1 0 -0.599132 3.654568 0.385168 12 1 0 -0.502753 2.995184 -1.311647 13 6 0 1.141422 2.377528 -0.045824 14 1 0 1.824391 3.261255 -0.086901 15 1 0 1.219693 1.907561 0.969315 16 6 0 1.552468 1.409119 -1.130910 17 1 0 0.683098 0.753606 -1.408930 18 1 0 1.797088 2.019147 -2.042563 19 6 0 2.687158 0.444872 -0.837257 20 1 0 2.864565 -0.122216 -1.791870 21 1 0 3.623167 0.998366 -0.572463 22 6 0 2.437288 -0.569607 0.276415 23 1 0 3.226737 -1.364191 0.225385 24 1 0 2.575093 0.000141 1.243037 25 6 0 1.095122 -1.164162 0.318181 26 6 0 0.366034 -1.524171 -0.826528 27 6 0 0.405271 -1.150306 1.553909 28 6 0 -1.035052 -1.479876 -0.807217 29 1 0 0.878355 -1.698612 -1.756525 30 6 0 -0.991850 -1.084670 1.577207 31 1 0 0.958666 -1.053903 2.472036 32 6 0 -1.704476 -1.048574 0.356754 33 1 0 -1.580261 -1.613437 -1.724358 34 1 0 -1.506227 -0.907301 2.505755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123197 0.000000 3 H 1.118468 1.821298 0.000000 4 C 1.552860 2.187132 2.185845 0.000000 5 H 2.167118 3.060185 2.336359 1.124384 0.000000 6 H 2.194383 2.379349 2.667679 1.114969 1.817653 7 C 2.530873 3.008337 3.444962 1.520086 2.157018 8 H 2.648417 3.341331 3.497278 2.103021 2.425969 9 H 2.778106 2.843156 3.846586 2.166187 3.092818 10 C 3.973662 4.460841 4.773808 2.682427 2.923164 11 H 4.507481 4.768670 5.341555 3.168412 3.583937 12 H 4.313027 4.969563 4.900805 2.901305 2.713040 13 C 4.818763 5.328746 5.690534 3.837530 4.056902 14 H 5.882965 6.350620 6.745669 4.798521 4.972492 15 H 4.693338 5.030252 5.686155 3.976660 4.448842 16 C 4.950177 5.697459 5.651524 4.163728 4.068886 17 H 4.082024 4.950134 4.672158 3.430803 3.212841 18 H 5.700101 6.512295 6.287950 4.742474 4.438968 19 C 5.742222 6.448358 6.459130 5.283498 5.264623 20 H 6.131400 6.958553 6.692246 5.748484 5.536931 21 H 6.696439 7.326363 7.473580 6.142583 6.177526 22 C 5.356924 5.916659 6.145143 5.274609 5.482025 23 H 6.241502 6.801733 6.962112 6.296364 6.457325 24 H 5.572273 5.950655 6.493773 5.423803 5.819125 25 C 4.114225 4.692303 4.848412 4.342044 4.598209 26 C 3.693432 4.522365 4.147337 4.003630 3.965453 27 C 3.673155 3.927243 4.557667 4.143326 4.715960 28 C 2.504849 3.424882 2.787750 3.111440 3.071275 29 H 4.544874 5.465361 4.851563 4.711373 4.448188 30 C 2.475479 2.587614 3.372892 3.280651 3.987758 31 H 4.526489 4.588011 5.475477 4.935959 5.612824 32 C 1.466240 2.127979 2.152584 2.456868 2.905178 33 H 2.776294 3.814020 2.641155 3.318828 2.949365 34 H 2.725522 2.364893 3.653956 3.591869 4.488257 6 7 8 9 10 6 H 0.000000 7 C 2.199903 0.000000 8 H 3.070686 1.122149 0.000000 9 H 2.546151 1.125896 1.829826 0.000000 10 C 3.073694 1.509481 2.050488 2.136410 0.000000 11 H 3.185551 2.156170 2.978966 2.350351 1.117426 12 H 3.281169 2.199993 2.569288 3.090712 1.117053 13 C 4.435685 2.409768 2.305817 2.764122 1.530476 14 H 5.266118 3.404499 3.417111 3.670100 2.213449 15 H 4.573264 2.461735 2.326231 2.370666 2.138451 16 C 5.006374 2.999550 2.357568 3.645694 2.485353 17 H 4.396059 2.569549 1.726832 3.401125 2.539030 18 H 5.503035 3.725990 3.239711 4.494839 2.888607 19 C 6.214221 4.102282 3.241821 4.523002 3.851325 20 H 6.744322 4.772468 3.818521 5.344769 4.577230 21 H 6.990480 4.834634 4.119239 5.134409 4.340674 22 C 6.238424 4.137939 3.197297 4.275770 4.360907 23 H 7.291161 5.231152 4.250646 5.351691 5.466808 24 H 6.264527 4.123820 3.404049 3.995992 4.271220 25 C 5.362352 3.507413 2.483211 3.664000 4.214154 26 C 5.109003 3.585963 2.496276 4.073271 4.384394 27 C 5.018328 3.371789 2.653918 3.119221 4.364905 28 C 4.187415 3.221625 2.377385 3.755983 4.340724 29 H 5.824238 4.312655 3.215833 4.941207 4.867409 30 C 4.065882 2.966785 2.531932 2.673721 4.304752 31 H 5.699170 4.010155 3.444823 3.515074 4.852656 32 C 3.385645 2.682059 2.213961 2.882337 4.096363 33 H 4.339895 3.768269 3.047837 4.473616 4.791319 34 H 4.124541 3.372499 3.258656 2.764024 4.729559 11 12 13 14 15 11 H 0.000000 12 H 1.822980 0.000000 13 C 2.201388 2.164975 0.000000 14 H 2.500202 2.643178 1.117634 0.000000 15 H 2.588703 3.058190 1.121384 1.820367 0.000000 16 C 3.459757 2.602345 1.511353 2.143433 2.184062 17 H 3.643965 2.537790 2.169157 3.055914 2.697331 18 H 3.782903 2.603105 2.131972 2.316935 3.068753 19 C 4.753543 4.111529 2.598236 3.039640 2.748930 20 H 5.567835 4.613852 3.502374 3.928964 3.801282 21 H 5.079397 4.642939 2.887646 2.931216 2.996732 22 C 5.203395 4.886053 3.235539 3.896555 2.845876 23 H 6.312745 5.939336 4.292151 4.843433 3.909734 24 H 4.915941 4.996982 3.060808 3.600993 2.355904 25 C 5.108340 4.744439 3.560648 4.503359 3.142448 26 C 5.405468 4.627602 4.053885 5.057089 3.966178 27 C 5.045948 5.120645 3.942928 4.916099 3.218010 28 C 5.289075 4.534750 4.494032 5.583331 4.440120 29 H 5.952003 4.912952 4.428388 5.318167 4.533343 30 C 4.902607 5.022938 4.378572 5.439442 3.770134 31 H 5.380655 5.731240 4.260016 5.090995 3.331153 32 C 4.831370 4.536483 4.472067 5.587876 4.202943 33 H 5.758870 4.750868 5.113985 6.167296 5.243381 34 H 5.111786 5.550577 4.930588 5.932262 4.208888 16 17 18 19 20 16 C 0.000000 17 H 1.123741 0.000000 18 H 1.123871 1.801127 0.000000 19 C 1.517737 2.106747 2.173322 0.000000 20 H 2.122134 2.381702 2.405783 1.124433 0.000000 21 H 2.183661 3.066527 2.556902 1.119189 1.821575 22 C 2.584343 2.769199 3.534001 1.527045 2.158826 23 H 3.511974 3.691361 4.316765 2.166347 2.396453 24 H 2.943910 3.343693 3.934062 2.130250 3.051136 25 C 2.988445 2.613525 4.024839 2.541379 2.944299 26 C 3.178752 2.372339 4.010207 3.043823 3.023247 27 C 3.882650 3.532773 4.991713 3.670051 4.277772 28 C 3.891828 2.881413 4.668004 4.190513 4.244973 29 H 3.240958 2.484415 3.840263 2.951498 2.536000 30 C 4.475090 3.886094 5.524002 4.658780 5.210464 31 H 4.404577 4.290096 5.525233 4.023112 4.762498 32 C 4.342935 3.473616 5.237231 4.789832 5.133309 33 H 4.393406 3.290165 4.970253 4.820212 4.688792 34 H 5.286468 4.782940 6.337443 5.530694 6.179786 21 22 23 24 25 21 H 0.000000 22 C 2.141365 0.000000 23 H 2.524954 1.121248 0.000000 24 H 2.321843 1.130469 1.822542 0.000000 25 C 3.443950 1.468554 2.142990 2.097922 0.000000 26 C 4.127549 2.533332 3.052169 3.389184 1.404113 27 C 4.415100 2.469473 3.125923 2.475540 1.415313 28 C 5.281647 3.749666 4.386627 4.407623 2.429781 29 H 4.026125 2.799601 3.091068 3.842142 2.153376 30 C 5.500773 3.703558 4.438697 3.743203 2.438630 31 H 4.536557 2.691025 3.207470 2.287856 2.160988 32 C 5.782490 4.170141 4.943050 4.494443 2.802249 33 H 5.934985 4.607969 5.193347 5.355001 3.395804 34 H 6.278350 4.542610 5.273498 4.367502 3.408588 26 27 28 29 30 26 C 0.000000 27 C 2.409936 0.000000 28 C 1.401919 2.785330 0.000000 29 H 1.076010 3.388720 2.147128 0.000000 30 C 2.795523 1.398856 2.417339 3.871480 0.000000 31 H 3.384212 1.076335 3.861329 4.278180 2.146202 32 C 2.431740 2.427872 1.410311 3.399929 1.413734 33 H 2.145258 3.860552 1.075286 2.460302 3.395018 34 H 3.871692 2.149159 3.394942 4.947670 1.076218 31 32 33 34 31 H 0.000000 32 C 3.400996 0.000000 33 H 4.936492 2.159983 0.000000 34 H 2.469479 2.162745 4.289285 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9453819 0.7138268 0.5073128 Leave Link 202 at Fri May 8 10:28:16 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 Fri May 8 10:28:16 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= 445.602188884 ECS= 5.717079282 EG= 0.601542252 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.920810418 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.9288396606 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:28:16 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:28:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:28:16 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 Fri May 8 10:28:16 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.369012565296316E-01 DIIS: error= 6.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.369012565296316E-01 IErMin= 1 ErrMin= 6.33D-03 ErrMax= 6.33D-03 EMaxC= 1.00D-01 BMatC= 3.70D-03 BMatP= 3.70D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.51D-03 MaxDP=1.46D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.237667714148984E-01 Delta-E= -0.013134485115 Rises=F Damp=F DIIS: error= 3.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.237667714148984E-01 IErMin= 2 ErrMin= 3.11D-03 ErrMax= 3.11D-03 EMaxC= 1.00D-01 BMatC= 5.57D-04 BMatP= 3.70D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02 Coeff-Com: -0.526D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D+00 0.151D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=1.05D-02 DE=-1.31D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.207920786865543E-01 Delta-E= -0.002974692728 Rises=F Damp=F DIIS: error= 7.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.207920786865543E-01 IErMin= 3 ErrMin= 7.97D-04 ErrMax= 7.97D-04 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 5.57D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.97D-03 Coeff-Com: 0.213D+00-0.753D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.211D+00-0.747D+00 0.154D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.80D-04 MaxDP=3.64D-03 DE=-2.97D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.206358775776607E-01 Delta-E= -0.000156201109 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.206358775776607E-01 IErMin= 4 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 6.66D-07 BMatP= 2.28D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.865D-01 0.314D+00-0.734D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.864D-01 0.314D+00-0.733D+00 0.151D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=6.90D-04 DE=-1.56D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.206311569362470E-01 Delta-E= -0.000004720641 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.206311569362470E-01 IErMin= 5 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 6.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-01-0.615D-01 0.155D+00-0.476D+00 0.137D+01 Coeff: 0.166D-01-0.615D-01 0.155D+00-0.476D+00 0.137D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.32D-04 DE=-4.72D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.206309004846617E-01 Delta-E= -0.000000256452 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.206309004846617E-01 IErMin= 6 ErrMin= 5.28D-06 ErrMax= 5.28D-06 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-03-0.192D-02 0.229D-02 0.307D-01-0.344D+00 0.131D+01 Coeff: 0.576D-03-0.192D-02 0.229D-02 0.307D-01-0.344D+00 0.131D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=4.47D-05 DE=-2.56D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.206308790828871E-01 Delta-E= -0.000000021402 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.206308790828871E-01 IErMin= 7 ErrMin= 2.86D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.493D-02-0.113D-01 0.202D-01 0.267D-01-0.452D+00 Coeff-Com: 0.141D+01 Coeff: -0.136D-02 0.493D-02-0.113D-01 0.202D-01 0.267D-01-0.452D+00 Coeff: 0.141D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.60D-05 DE=-2.14D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.206308753589610E-01 Delta-E= -0.000000003724 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.206308753589610E-01 IErMin= 8 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 7.82D-11 BMatP= 3.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-03-0.345D-02 0.814D-02-0.190D-01 0.307D-01 0.108D+00 Coeff-Com: -0.904D+00 0.178D+01 Coeff: 0.948D-03-0.345D-02 0.814D-02-0.190D-01 0.307D-01 0.108D+00 Coeff: -0.904D+00 0.178D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=1.91D-05 DE=-3.72D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.206308741514931E-01 Delta-E= -0.000000001207 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.206308741514931E-01 IErMin= 9 ErrMin= 6.54D-07 ErrMax= 6.54D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 7.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.487D-03-0.114D-02 0.302D-02-0.935D-02 0.158D-01 Coeff-Com: 0.110D+00-0.692D+00 0.157D+01 Coeff: -0.137D-03 0.487D-03-0.114D-02 0.302D-02-0.935D-02 0.158D-01 Coeff: 0.110D+00-0.692D+00 0.157D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=9.37D-06 DE=-1.21D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.206308739128644E-01 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.206308739128644E-01 IErMin=10 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-05 0.324D-04-0.919D-04 0.143D-03 0.686D-03-0.743D-02 Coeff-Com: 0.377D-01-0.343D-02-0.461D+00 0.143D+01 Coeff: -0.773D-05 0.324D-04-0.919D-04 0.143D-03 0.686D-03-0.743D-02 Coeff: 0.377D-01-0.343D-02-0.461D+00 0.143D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=3.54D-06 DE=-2.39D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.206308738798953E-01 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.206308738798953E-01 IErMin=11 ErrMin= 5.78D-08 ErrMax= 5.78D-08 EMaxC= 1.00D-01 BMatC= 3.04D-13 BMatP= 2.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-05-0.743D-05 0.175D-04-0.250D-05-0.406D-03 0.175D-02 Coeff-Com: -0.472D-02 0.133D-01 0.543D-02-0.325D+00 0.131D+01 Coeff: 0.185D-05-0.743D-05 0.175D-04-0.250D-05-0.406D-03 0.175D-02 Coeff: -0.472D-02 0.133D-01 0.543D-02-0.325D+00 0.131D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=9.06D-07 DE=-3.30D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.206308738768257E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.206308738768257E-01 IErMin=12 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 3.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.535D-05-0.129D-04 0.289D-04-0.236D-05-0.814D-04 Coeff-Com: -0.548D-03 0.797D-03 0.303D-02 0.382D-01-0.381D+00 0.134D+01 Coeff: -0.140D-05 0.535D-05-0.129D-04 0.289D-04-0.236D-05-0.814D-04 Coeff: -0.548D-03 0.797D-03 0.303D-02 0.382D-01-0.381D+00 0.134D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.99D-07 DE=-3.07D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.206308738773942E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 8.91D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.206308738768257E-01 IErMin=13 ErrMin= 8.91D-09 ErrMax= 8.91D-09 EMaxC= 1.00D-01 BMatC= 4.33D-15 BMatP= 2.98D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-06 0.666D-06-0.167D-05 0.878D-05-0.622D-04 0.210D-03 Coeff-Com: -0.260D-03 0.688D-03-0.282D-02-0.122D-01 0.135D+00-0.710D+00 Coeff-Com: 0.159D+01 Coeff: -0.210D-06 0.666D-06-0.167D-05 0.878D-05-0.622D-04 0.210D-03 Coeff: -0.260D-03 0.688D-03-0.282D-02-0.122D-01 0.135D+00-0.710D+00 Coeff: 0.159D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=1.22D-07 DE= 5.68D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.85D-09 MaxDP=1.22D-07 DE= 5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.206308738774E-01 A.U. after 14 cycles Convg = 0.5849D-08 -V/T = 1.0002 KE=-1.242455543701D+02 PE=-8.800244474694D+02 EE= 4.763617930529D+02 Leave Link 502 at Fri May 8 10:28:17 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 Fri May 8 10:28:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:28:17 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 Fri May 8 10:28:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.21499564D-02 2.86303824D-01-7.08371044D-02 Cartesian Forces: Max 0.026412423 RMS 0.007820596 Leave Link 716 at Fri May 8 10:28:17 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:28:17 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 202.8777229471 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:28:17 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 8.466D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:28:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:28:17 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= -231.054557677564 Leave Link 401 at Fri May 8 10:28:18 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:28:20 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.001175 CU -0.000836 UV -0.001209 TOTAL -230.743193 ITN= 1 MaxIt= 64 E= -230.7399723030 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7438513479 DE=-3.88D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7446440666 DE=-7.93D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7448599749 DE=-2.16D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7449265093 DE=-6.65D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7449434298 DE=-1.69D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7449488918 DE=-5.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7449509513 DE=-2.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7449518079 DE=-8.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7449521979 DE=-3.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7449523909 DE=-1.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7449524933 DE=-1.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7449525505 DE=-5.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7449525836 DE=-3.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7449526032 DE=-1.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7449526150 DE=-1.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7449526221 DE=-7.16D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7449526265 ( 1) 0.9306644 ( 3)-0.1740887 ( 31)-0.1506397 ( 17)-0.1420226 ( 13) 0.1214706 ( 36) 0.1189614 ( 64)-0.1178212 ( 60)-0.0433035 ( 101)-0.0422876 ( 29)-0.0403971 ( 42)-0.0380453 ( 69)-0.0369180 ( 67) 0.0367764 ( 40)-0.0334401 ( 78) 0.0308268 ( 105) 0.0303279 ( 11)-0.0296427 ( 14)-0.0285590 ( 142)-0.0281349 ( 135) 0.0164918 ( 171) 0.0159142 ( 57) 0.0150688 ( 53) 0.0146505 ( 160)-0.0139685 ( 50)-0.0126968 ( 51)-0.0121612 ( 145) 0.0118897 ( 91) 0.0117505 ( 84) 0.0113067 ( 163) 0.0109898 ( 116)-0.0107073 ( 98) 0.0105821 ( 110) 0.0091396 ( 133) 0.0086627 ( 131) 0.0081982 ( 122) 0.0076698 ( 146) 0.0072100 ( 126)-0.0071127 ( 93) 0.0069314 ( 121)-0.0065177 ( 82) 0.0063976 ( 175)-0.0057125 ( 55) 0.0055982 ( 46) 0.0051557 ( 128) 0.0040256 ( 119) 0.0036065 ( 70) 0.0027623 ( 62) 0.0027224 ( 71)-0.0027058 ( 73)-0.0025804 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195379D+01 2 0.302037D-06 0.189176D+01 3 -0.182991D-07 -0.356979D-06 0.187615D+01 4 -0.391848D-06 0.631094D-06 -0.682707D-06 0.125027D+00 5 -0.682161D-06 0.445433D-06 0.291686D-06 0.352113D-06 0.109153D+00 6 -0.601852D-07 0.451901D-06 0.392078D-06 0.237127D-06 0.380938D-06 6 6 0.441191D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:28:51 2009, MaxMem= 157286400 cpu: 30.6 (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 Fri May 8 10:28:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435215 TIMES. Leave Link 702 at Fri May 8 10:28:54 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= 877466 KCalc= 0 KAssym= 607393 1 0 177244 412704 46296 765 2 0 72412 266907 46803 1020 3 0 3064 18609 4881 135 4 0 99210 175759 30123 780 5 0 24126 59339 13239 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:29:02 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.26878686D-02 2.44687422D-01-3.35162224D-02 Cartesian Forces: Max 0.027415540 RMS 0.005764277 Leave Link 716 at Fri May 8 10:29:02 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 Fri May 8 10:29:02 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= 85.897741608 ECS= 2.305471869 EG= 0.204717513 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.407930989 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 119.6923528239 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:29:02 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 Fri May 8 10:29:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:29:02 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. Leave Link 401 at Fri May 8 10:29:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.682248012870872E-01 DIIS: error= 6.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.682248012870872E-01 IErMin= 1 ErrMin= 6.39D-03 ErrMax= 6.39D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.30D-03 MaxDP=1.48D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.638944790929656E-01 Delta-E= -0.004330322194 Rises=F Damp=F DIIS: error= 3.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.638944790929656E-01 IErMin= 2 ErrMin= 3.13D-03 ErrMax= 3.13D-03 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Coeff-Com: -0.649D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.629D+00 0.163D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=1.15D-02 DE=-4.33D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.625928855446887E-01 Delta-E= -0.001301593548 Rises=F Damp=F DIIS: error= 6.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.625928855446887E-01 IErMin= 3 ErrMin= 6.10D-04 ErrMax= 6.10D-04 EMaxC= 1.00D-01 BMatC= 8.81D-06 BMatP= 1.99D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03 Coeff-Com: 0.273D+00-0.849D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.271D+00-0.844D+00 0.157D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=5.11D-04 MaxDP=3.33D-03 DE=-1.30D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.625248570184453E-01 Delta-E= -0.000068028526 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.625248570184453E-01 IErMin= 4 ErrMin= 5.16D-05 ErrMax= 5.16D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 8.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D+00 0.388D+00-0.792D+00 0.153D+01 Coeff: -0.122D+00 0.388D+00-0.792D+00 0.153D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=6.82D-05 MaxDP=3.43D-04 DE=-6.80D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.625234222704876E-01 Delta-E= -0.000001434748 Rises=F Damp=F DIIS: error= 9.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.625234222704876E-01 IErMin= 5 ErrMin= 9.97D-06 ErrMax= 9.97D-06 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-01-0.130D+00 0.269D+00-0.633D+00 0.145D+01 Coeff: 0.411D-01-0.130D+00 0.269D+00-0.633D+00 0.145D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=8.78D-05 DE=-1.43D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.625233445952489E-01 Delta-E= -0.000000077675 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.625233445952489E-01 IErMin= 6 ErrMin= 5.01D-06 ErrMax= 5.01D-06 EMaxC= 1.00D-01 BMatC= 9.09D-10 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.545D-01-0.113D+00 0.277D+00-0.799D+00 0.160D+01 Coeff: -0.172D-01 0.545D-01-0.113D+00 0.277D+00-0.799D+00 0.160D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=4.80D-05 DE=-7.77D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.625233342450429E-01 Delta-E= -0.000000010350 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.625233342450429E-01 IErMin= 7 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 9.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-02-0.177D-01 0.367D-01-0.964D-01 0.324D+00-0.988D+00 Coeff-Com: 0.174D+01 Coeff: 0.559D-02-0.177D-01 0.367D-01-0.964D-01 0.324D+00-0.988D+00 Coeff: 0.174D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=2.88D-05 DE=-1.04D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.625233316844458E-01 Delta-E= -0.000000002561 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.625233316844458E-01 IErMin= 8 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-04 0.307D-03-0.743D-03 0.598D-02-0.448D-01 0.293D+00 Coeff-Com: -0.109D+01 0.184D+01 Coeff: -0.976D-04 0.307D-03-0.743D-03 0.598D-02-0.448D-01 0.293D+00 Coeff: -0.109D+01 0.184D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.60D-05 DE=-2.56D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.625233311231881E-01 Delta-E= -0.000000000561 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.625233311231881E-01 IErMin= 9 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-03 0.186D-02-0.377D-02 0.836D-02-0.212D-01 0.194D-01 Coeff-Com: 0.178D+00-0.713D+00 0.153D+01 Coeff: -0.589D-03 0.186D-02-0.377D-02 0.836D-02-0.212D-01 0.194D-01 Coeff: 0.178D+00-0.713D+00 0.153D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=5.40D-07 MaxDP=4.33D-06 DE=-5.61D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.625233310844067E-01 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 5.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.625233310844067E-01 IErMin=10 ErrMin= 5.24D-08 ErrMax= 5.24D-08 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 2.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.498D-03 0.102D-02-0.233D-02 0.648D-02-0.108D-01 Coeff-Com: -0.334D-01 0.189D+00-0.578D+00 0.143D+01 Coeff: 0.158D-03-0.498D-03 0.102D-02-0.233D-02 0.648D-02-0.108D-01 Coeff: -0.334D-01 0.189D+00-0.578D+00 0.143D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=6.07D-07 DE=-3.88D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.625233310831561E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.625233310831561E-01 IErMin=11 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D-01 BMatC= 7.89D-15 BMatP= 1.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-04 0.134D-03-0.276D-03 0.641D-03-0.174D-02 0.283D-02 Coeff-Com: 0.932D-02-0.512D-01 0.165D+00-0.542D+00 0.142D+01 Coeff: -0.423D-04 0.134D-03-0.276D-03 0.641D-03-0.174D-02 0.283D-02 Coeff: 0.932D-02-0.512D-01 0.165D+00-0.542D+00 0.142D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=5.77D-08 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.625233310830282E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.05D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.625233310830282E-01 IErMin=12 ErrMin= 2.05D-09 ErrMax= 2.05D-09 EMaxC= 1.00D-01 BMatC= 3.54D-16 BMatP= 7.89D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04-0.369D-04 0.765D-04-0.183D-03 0.507D-03-0.946D-03 Coeff-Com: -0.175D-02 0.118D-01-0.413D-01 0.147D+00-0.532D+00 0.142D+01 Coeff: 0.116D-04-0.369D-04 0.765D-04-0.183D-03 0.507D-03-0.946D-03 Coeff: -0.175D-02 0.118D-01-0.413D-01 0.147D+00-0.532D+00 0.142D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=1.08D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.72D-09 MaxDP=1.08D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.625233310830E-01 A.U. after 13 cycles Convg = 0.2723D-08 -V/T = 1.0013 KE=-4.957629314085D+01 PE=-1.689367643406D+02 EE= 9.888322798860D+01 Leave Link 502 at Fri May 8 10:29:02 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 Fri May 8 10:29:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:29:03 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 Fri May 8 10:29:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.27797188D-02 2.82488029D-01-3.92930772D-02 Cartesian Forces: Max 0.049054108 RMS 0.010346620 Leave Link 716 at Fri May 8 10:29:03 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.062523331083 ONIOM: gridpoint 2 method: high system: model energy: -230.744952626498 ONIOM: gridpoint 3 method: low system: real energy: 0.020630873877 ONIOM: extrapolated energy = -230.786845083703 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.20581061D-02 2.48503217D-01-6.50602495D-02 ONIOM: Dipole moment (Debye): X= 0.2340 Y= 0.6316 Z= -0.1654 Tot= 0.6936 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:29:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.20581061D-02 2.48503217D-01-6.50602495D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005425920 0.007318966 -0.000066869 2 1 -0.002063158 -0.000287230 -0.001513697 3 1 -0.001155554 -0.000125518 0.000064193 4 6 0.004896859 -0.000946474 -0.004275792 5 1 -0.001146938 0.002729761 0.001299568 6 1 0.000231324 0.000332123 0.001058715 7 6 -0.012767483 -0.005524475 0.004757178 8 1 -0.003148334 -0.007666860 0.008161196 9 1 -0.002127316 -0.001686380 -0.001674073 10 6 -0.003536719 0.004018551 -0.000869322 11 1 0.002486952 0.002667086 -0.002039144 12 1 -0.003932397 0.000969177 0.000093156 13 6 0.003979939 0.003912881 0.001176325 14 1 -0.002798946 0.002708183 0.002196119 15 1 0.006809192 0.000208589 0.000696396 16 6 0.006441408 -0.004964909 -0.004440245 17 1 -0.000685739 0.002105913 -0.006486658 18 1 0.003030439 -0.002107961 -0.000488829 19 6 -0.004142327 -0.001861157 0.000062535 20 1 0.002863812 0.000236920 0.000238783 21 1 0.000229189 0.001635309 -0.001269004 22 6 0.004772979 0.001973648 0.001334871 23 1 0.000749650 -0.000389122 -0.000573236 24 1 0.003735328 -0.003136739 0.000756313 25 6 -0.008082825 -0.003014165 0.006534287 26 6 -0.000212581 -0.000083468 -0.001981125 27 6 -0.004386887 0.001464224 -0.001942200 28 6 0.001454869 0.002609443 0.000177612 29 1 -0.000520247 0.001313479 -0.000642141 30 6 0.006280903 0.000371174 -0.003275772 31 1 -0.000677033 0.002296249 0.000097652 32 6 0.007659451 -0.010644521 0.003661557 33 1 0.000189992 0.002176273 -0.000722316 34 1 0.000998119 0.001391029 -0.000106031 ------------------------------------------------------------------- Cartesian Forces: Max 0.012767483 RMS 0.003585601 Leave Link 716 at Fri May 8 10:29:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014943097 RMS 0.003074943 Search for a local minimum. Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30749D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.42D-02 DEPred=-1.67D-02 R= 8.52D-01 SS= 1.41D+00 RLast= 6.26D-01 DXNew= 1.4270D+00 1.8771D+00 Trust test= 8.52D-01 RLast= 6.26D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00245 0.00298 0.00361 0.00509 Eigenvalues --- 0.00728 0.01709 0.01797 0.01951 0.01979 Eigenvalues --- 0.02111 0.02155 0.02434 0.02603 0.02686 Eigenvalues --- 0.02785 0.02805 0.03235 0.03421 0.03652 Eigenvalues --- 0.03991 0.04303 0.04528 0.04627 0.04784 Eigenvalues --- 0.05048 0.05068 0.05276 0.05740 0.05958 Eigenvalues --- 0.06476 0.06952 0.07673 0.07931 0.08080 Eigenvalues --- 0.08599 0.08813 0.09205 0.09312 0.09723 Eigenvalues --- 0.10770 0.11062 0.11447 0.12211 0.12672 Eigenvalues --- 0.13305 0.13417 0.14978 0.15695 0.15745 Eigenvalues --- 0.15850 0.15880 0.17166 0.20957 0.21838 Eigenvalues --- 0.21964 0.22592 0.22796 0.22889 0.24400 Eigenvalues --- 0.25266 0.26373 0.27512 0.27740 0.27875 Eigenvalues --- 0.28566 0.29302 0.29859 0.31863 0.36767 Eigenvalues --- 0.37210 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 0.37267 0.39954 0.41356 Eigenvalues --- 0.44884 0.46496 0.48164 0.52785 0.56610 Eigenvalues --- 0.714581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54224843D-02 EMin= 2.24825487D-03 Quartic linear search produced a step of 0.11542. Iteration 1 RMS(Cart)= 0.06933939 RMS(Int)= 0.00255565 Iteration 2 RMS(Cart)= 0.00327552 RMS(Int)= 0.00068796 Iteration 3 RMS(Cart)= 0.00001031 RMS(Int)= 0.00068793 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00068793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12253 -0.00054 0.00152 -0.00904 -0.00752 2.11502 R2 2.11360 0.00079 0.00147 -0.00505 -0.00359 2.11001 R3 2.93448 -0.00430 -0.00464 -0.00910 -0.01338 2.92110 R4 2.77079 0.01410 -0.00648 0.03164 0.02493 2.79572 R5 2.12478 -0.00139 0.00156 -0.01122 -0.00966 2.11512 R6 2.10699 0.00037 0.00112 -0.00636 -0.00524 2.10174 R7 2.87255 -0.00874 -0.00103 -0.00985 -0.01000 2.86255 R8 2.12055 0.00131 0.00442 0.00193 0.00634 2.12690 R9 2.12763 -0.00172 0.00161 -0.01246 -0.01085 2.11679 R10 2.85251 0.01494 -0.00876 0.01906 0.01067 2.86318 R11 2.11163 0.00039 0.00120 -0.00670 -0.00550 2.10613 R12 2.11093 0.00073 0.00065 -0.00768 -0.00703 2.10390 R13 2.89218 0.01174 -0.00848 0.02187 0.01391 2.90609 R14 2.11202 0.00035 0.00116 -0.00704 -0.00588 2.10615 R15 2.11911 0.00102 0.00144 -0.00563 -0.00419 2.11491 R16 2.85604 0.01060 -0.00725 0.03132 0.02340 2.87944 R17 2.12356 0.00091 0.00465 0.00242 0.00706 2.13063 R18 2.12381 -0.00009 0.00166 -0.00788 -0.00622 2.11759 R19 2.86811 -0.00239 -0.00229 0.01264 0.01063 2.87874 R20 2.12487 0.00013 0.00161 -0.00757 -0.00596 2.11891 R21 2.11496 0.00070 0.00138 -0.00586 -0.00448 2.11049 R22 2.88570 0.00248 -0.00628 -0.00267 -0.00881 2.87689 R23 2.11885 0.00083 0.00159 -0.00533 -0.00375 2.11511 R24 2.13628 -0.00048 0.00251 -0.00749 -0.00498 2.13129 R25 2.77516 0.00964 -0.00496 0.02771 0.02207 2.79723 R26 2.65339 0.00215 -0.00138 0.00405 0.00160 2.65499 R27 2.67455 -0.00132 0.00104 -0.00874 -0.00740 2.66715 R28 2.64924 0.00131 -0.00218 -0.00589 -0.00893 2.64031 R29 2.03336 0.00009 0.00013 -0.00073 -0.00060 2.03276 R30 2.64346 -0.00373 -0.00001 -0.02235 -0.02204 2.62141 R31 2.03398 -0.00006 0.00012 -0.00127 -0.00115 2.03283 R32 2.66510 0.00115 -0.00029 -0.00347 -0.00356 2.66154 R33 2.03200 0.00025 0.00029 0.00028 0.00057 2.03256 R34 2.67157 -0.00076 0.00055 -0.01033 -0.00975 2.66182 R35 2.03376 -0.00034 -0.00014 -0.00274 -0.00289 2.03087 A1 1.89677 -0.00143 -0.00075 -0.01544 -0.01596 1.88081 A2 1.89481 0.00064 -0.00222 0.00933 0.00587 1.90068 A3 1.91674 0.00206 0.00351 0.02310 0.02723 1.94397 A4 1.89774 0.00122 -0.00102 -0.00129 -0.00214 1.89561 A5 1.95612 0.00085 -0.00192 -0.00199 -0.00548 1.95065 A6 1.90065 -0.00331 0.00235 -0.01346 -0.00953 1.89111 A7 1.86745 0.00230 -0.00135 0.00183 -0.00049 1.86696 A8 1.91263 0.00480 -0.00317 0.01100 0.00737 1.92000 A9 1.93537 -0.00989 0.00547 -0.00428 0.00326 1.93863 A10 1.89405 -0.00200 -0.00156 -0.01085 -0.01209 1.88196 A11 1.89158 0.00288 0.00275 0.00869 0.01188 1.90346 A12 1.95985 0.00204 -0.00203 -0.00626 -0.00988 1.94997 A13 1.82346 -0.00319 0.00650 0.00514 0.01304 1.83650 A14 1.90231 0.00141 0.00215 0.00550 0.00767 1.90997 A15 2.17477 -0.00764 -0.00348 -0.04766 -0.05169 2.12308 A16 1.90188 -0.00327 -0.00300 -0.03498 -0.03860 1.86328 A17 1.76890 0.00800 -0.00544 0.03258 0.02736 1.79626 A18 1.87498 0.00465 0.00249 0.03584 0.03882 1.91380 A19 1.90982 -0.00111 0.00388 0.01499 0.01873 1.92855 A20 1.97092 -0.00354 -0.00330 -0.02819 -0.03298 1.93794 A21 1.83041 0.00943 0.00020 0.05378 0.05614 1.88655 A22 1.90836 0.00035 0.00047 -0.02370 -0.02293 1.88543 A23 1.94653 -0.00298 -0.00304 -0.02124 -0.02679 1.91974 A24 1.89739 -0.00202 0.00159 0.00625 0.00833 1.90571 A25 1.96309 -0.00093 -0.00399 -0.03272 -0.03794 1.92515 A26 1.85824 0.00103 0.00305 0.03112 0.03408 1.89232 A27 1.91255 0.00133 0.00050 0.02614 0.02860 1.94116 A28 1.89864 -0.00131 -0.00108 -0.02739 -0.02782 1.87082 A29 1.89027 0.00124 0.00443 0.01847 0.02302 1.91329 A30 1.94165 -0.00145 -0.00321 -0.01702 -0.02195 1.91970 A31 1.91877 0.00116 -0.00037 0.00466 0.00415 1.92291 A32 1.86898 0.00268 0.00128 0.01838 0.02029 1.88928 A33 2.06179 -0.00139 -0.00145 -0.00652 -0.00925 2.05254 A34 1.85910 -0.00175 -0.00341 -0.02625 -0.02965 1.82945 A35 1.82932 -0.00072 0.00522 0.02513 0.03119 1.86051 A36 1.91672 -0.00017 -0.00161 -0.01877 -0.02032 1.89640 A37 1.84846 0.00016 -0.00008 0.00404 0.00327 1.85173 A38 1.93567 0.00182 -0.00001 -0.00942 -0.00940 1.92627 A39 2.02733 -0.00388 0.00671 0.02882 0.03610 2.06344 A40 1.89476 -0.00141 -0.00193 -0.02051 -0.02246 1.87230 A41 1.88591 0.00184 -0.00126 -0.00215 -0.00370 1.88220 A42 1.86800 0.00150 -0.00371 -0.00381 -0.00819 1.85981 A43 1.89905 -0.00137 -0.00385 -0.01450 -0.01852 1.88053 A44 1.84297 0.00287 0.00059 0.02134 0.02202 1.86499 A45 2.02556 -0.00167 0.00077 -0.00856 -0.00802 2.01754 A46 1.88625 -0.00166 -0.00213 -0.02597 -0.02804 1.85821 A47 1.93679 0.00250 0.00127 0.00700 0.00835 1.94514 A48 1.86621 -0.00071 0.00339 0.02026 0.02328 1.88949 A49 2.15938 -0.00042 -0.00313 -0.02021 -0.02392 2.13546 A50 2.05594 0.00213 0.00240 0.01340 0.01669 2.07263 A51 2.05017 -0.00177 -0.00035 0.00444 0.00337 2.05354 A52 2.09395 -0.00025 0.00116 0.00269 0.00272 2.09667 A53 2.09319 0.00051 -0.00036 0.00182 0.00190 2.09509 A54 2.08619 -0.00018 -0.00141 -0.00580 -0.00673 2.07946 A55 2.09649 0.00214 0.00188 0.00692 0.00819 2.10468 A56 2.08869 -0.00045 -0.00042 0.00202 0.00192 2.09060 A57 2.08875 -0.00154 -0.00180 -0.00850 -0.01003 2.07871 A58 2.08911 0.00179 0.00236 0.00578 0.00833 2.09743 A59 2.08410 -0.00061 -0.00189 -0.00361 -0.00564 2.07847 A60 2.09585 -0.00094 -0.00125 -0.00342 -0.00486 2.09099 A61 2.08319 0.00272 0.00001 0.01271 0.01172 2.09491 A62 2.09377 -0.00183 -0.00080 -0.01209 -0.01256 2.08121 A63 2.09405 -0.00081 -0.00001 -0.00279 -0.00253 2.09152 A64 2.11337 0.00048 -0.00353 -0.01597 -0.02205 2.09132 A65 2.06858 0.00214 0.00002 -0.00705 -0.00722 2.06136 A66 2.05490 -0.00287 -0.00017 0.00362 0.00188 2.05679 D1 -2.69085 -0.00013 0.00761 0.01028 0.01801 -2.67283 D2 -0.64056 0.00133 0.00317 0.00426 0.00728 -0.63329 D3 1.53275 0.00046 0.00222 0.00110 0.00216 1.53491 D4 -0.63008 -0.00081 0.00482 -0.00365 0.00103 -0.62905 D5 1.42020 0.00065 0.00038 -0.00967 -0.00970 1.41050 D6 -2.68967 -0.00021 -0.00058 -0.01284 -0.01482 -2.70449 D7 1.50594 -0.00107 0.00331 -0.01521 -0.01275 1.49319 D8 -2.72697 0.00040 -0.00114 -0.02123 -0.02348 -2.75045 D9 -0.55365 -0.00047 -0.00209 -0.02440 -0.02860 -0.58225 D10 2.98824 0.00028 0.00824 0.01779 0.02469 3.01293 D11 -0.48293 -0.00110 -0.00838 -0.04835 -0.05715 -0.54009 D12 0.87815 0.00012 0.00801 0.02276 0.02987 0.90802 D13 -2.59302 -0.00126 -0.00860 -0.04338 -0.05197 -2.64499 D14 -1.22223 0.00028 0.00891 0.03466 0.04222 -1.18001 D15 1.58978 -0.00110 -0.00771 -0.03148 -0.03963 1.55016 D16 0.95776 -0.00493 -0.00037 -0.11384 -0.11403 0.84374 D17 -1.07301 -0.00017 -0.00102 -0.07867 -0.07967 -1.15268 D18 2.96763 -0.00153 -0.00403 -0.09405 -0.09766 2.86997 D19 -1.08709 -0.00382 -0.00321 -0.11882 -0.12254 -1.20963 D20 -3.11787 0.00094 -0.00386 -0.08365 -0.08818 3.07713 D21 0.92277 -0.00042 -0.00686 -0.09903 -0.10617 0.81660 D22 3.10403 -0.00450 -0.00186 -0.10721 -0.10920 2.99483 D23 1.07326 0.00026 -0.00251 -0.07204 -0.07484 0.99841 D24 -1.16929 -0.00110 -0.00552 -0.08742 -0.09284 -1.26212 D25 1.50677 0.00094 0.00770 0.05099 0.05712 1.56389 D26 -0.62315 0.00370 0.00649 0.08977 0.09525 -0.52791 D27 -2.68635 0.00214 0.00620 0.06364 0.06853 -2.61782 D28 -2.74078 -0.00072 0.00958 0.05913 0.06780 -2.67298 D29 1.41248 0.00204 0.00837 0.09791 0.10592 1.51841 D30 -0.65071 0.00048 0.00807 0.07178 0.07921 -0.57150 D31 -0.74695 0.00080 0.00480 0.04746 0.05196 -0.69500 D32 -2.87687 0.00356 0.00360 0.08624 0.09008 -2.78679 D33 1.34312 0.00201 0.00330 0.06011 0.06337 1.40648 D34 -2.86104 0.00142 0.00507 0.07680 0.08203 -2.77901 D35 -0.78308 -0.00006 0.00348 0.04458 0.04766 -0.73542 D36 1.31857 -0.00045 0.00170 0.05687 0.05883 1.37740 D37 -0.79565 0.00414 0.00827 0.11554 0.12363 -0.67202 D38 1.28230 0.00267 0.00668 0.08332 0.08926 1.37156 D39 -2.89922 0.00227 0.00490 0.09561 0.10042 -2.79880 D40 1.30976 0.00138 0.00801 0.07683 0.08433 1.39409 D41 -2.89547 -0.00009 0.00643 0.04461 0.04996 -2.84551 D42 -0.79381 -0.00049 0.00464 0.05691 0.06112 -0.73269 D43 -0.58232 0.00252 0.01321 0.12359 0.13650 -0.44582 D44 1.43065 0.00250 0.00970 0.10504 0.11467 1.54532 D45 -2.67940 0.00355 0.00754 0.09060 0.09764 -2.58176 D46 -2.72959 0.00204 0.01500 0.13574 0.15012 -2.57947 D47 -0.71662 0.00203 0.01149 0.11718 0.12829 -0.58834 D48 1.45651 0.00308 0.00932 0.10274 0.11126 1.56777 D49 1.46779 0.00374 0.01536 0.16791 0.18308 1.65087 D50 -2.80242 0.00373 0.01185 0.14936 0.16124 -2.64118 D51 -0.62929 0.00477 0.00969 0.13492 0.14422 -0.48507 D52 -3.07754 -0.00138 0.00190 -0.01023 -0.00847 -3.08601 D53 -1.02514 -0.00202 -0.00045 -0.03721 -0.03802 -1.06316 D54 1.11237 -0.00145 -0.00040 -0.02808 -0.02915 1.08323 D55 1.06280 -0.00139 -0.00085 -0.03230 -0.03317 1.02963 D56 3.11521 -0.00203 -0.00320 -0.05928 -0.06273 3.05248 D57 -1.03047 -0.00147 -0.00315 -0.05015 -0.05385 -1.08432 D58 -0.92818 0.00108 0.00109 -0.00643 -0.00533 -0.93351 D59 1.12423 0.00044 -0.00126 -0.03341 -0.03488 1.08934 D60 -3.02145 0.00100 -0.00121 -0.02428 -0.02601 -3.04745 D61 2.90345 -0.00204 -0.00259 -0.04987 -0.05248 2.85097 D62 -1.35854 -0.00314 -0.00665 -0.07588 -0.08267 -1.44120 D63 0.70487 -0.00298 -0.00161 -0.04038 -0.04222 0.66265 D64 0.83052 -0.00111 -0.00576 -0.07196 -0.07782 0.75270 D65 2.85172 -0.00221 -0.00983 -0.09797 -0.10800 2.74372 D66 -1.36806 -0.00205 -0.00478 -0.06247 -0.06756 -1.43562 D67 -1.20705 -0.00117 -0.00076 -0.04494 -0.04578 -1.25283 D68 0.81415 -0.00228 -0.00482 -0.07095 -0.07597 0.73818 D69 2.87756 -0.00211 0.00022 -0.03546 -0.03552 2.84203 D70 0.67545 -0.00194 -0.00191 -0.00715 -0.00951 0.66594 D71 -2.25968 -0.00141 0.00554 0.00571 0.01093 -2.24875 D72 -1.50393 -0.00088 0.00168 0.01367 0.01513 -1.48880 D73 1.84412 -0.00035 0.00912 0.02653 0.03557 1.87969 D74 2.72603 0.00018 0.00159 0.02906 0.03042 2.75645 D75 -0.20910 0.00071 0.00904 0.04193 0.05086 -0.15824 D76 -2.61705 -0.00259 0.00110 -0.03891 -0.03809 -2.65514 D77 0.37346 -0.00201 -0.00449 -0.04923 -0.05402 0.31944 D78 0.31872 -0.00270 -0.00611 -0.05074 -0.05681 0.26190 D79 -2.97396 -0.00211 -0.01171 -0.06107 -0.07274 -3.04670 D80 2.61179 0.00287 0.00135 0.05114 0.05212 2.66391 D81 -0.38355 0.00183 0.00441 0.04839 0.05240 -0.33115 D82 -0.33644 0.00324 0.00858 0.06627 0.07499 -0.26145 D83 2.95141 0.00220 0.01163 0.06351 0.07527 3.02668 D84 0.02098 -0.00085 -0.00245 -0.01700 -0.01963 0.00134 D85 2.98298 0.00056 -0.00833 -0.02517 -0.03334 2.94964 D86 -2.97014 -0.00149 0.00306 -0.00737 -0.00459 -2.97473 D87 -0.00814 -0.00008 -0.00282 -0.01555 -0.01829 -0.02643 D88 0.01302 -0.00085 -0.00243 -0.01485 -0.01753 -0.00452 D89 -2.96157 -0.00131 0.00424 0.00013 0.00423 -2.95734 D90 3.00835 0.00028 -0.00539 -0.01121 -0.01682 2.99153 D91 0.03376 -0.00018 0.00128 0.00376 0.00494 0.03870 D92 2.46845 0.00341 -0.00805 0.00242 -0.00480 2.46365 D93 -0.34605 0.00388 0.00842 0.06997 0.07847 -0.26757 D94 -0.49232 0.00196 -0.00207 0.01067 0.00907 -0.48325 D95 2.97636 0.00243 0.01439 0.07822 0.09235 3.06870 D96 -2.49531 -0.00196 0.01008 0.01525 0.02582 -2.46950 D97 0.32777 -0.00271 -0.00633 -0.05231 -0.05890 0.26888 D98 0.47925 -0.00160 0.00336 -0.00063 0.00296 0.48220 D99 -2.98085 -0.00234 -0.01306 -0.06819 -0.08176 -3.06261 Item Value Threshold Converged? Maximum Force 0.014943 0.000450 NO RMS Force 0.003075 0.000300 NO Maximum Displacement 0.417776 0.001800 NO RMS Displacement 0.069551 0.001200 NO Predicted change in Energy=-1.149923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:29:03 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 -2.935423 -0.231371 0.278928 2 1 0 -3.441215 -0.150694 1.274076 3 1 0 -3.677515 -0.640426 -0.448189 4 6 0 -2.516755 1.182124 -0.186032 5 1 0 -2.487372 1.162657 -1.304750 6 1 0 -3.283641 1.926604 0.121558 7 6 0 -1.142427 1.543357 0.338699 8 1 0 -0.493615 0.653898 0.104883 9 1 0 -1.180742 1.630714 1.454785 10 6 0 -0.350952 2.700409 -0.236116 11 1 0 -0.587769 3.643783 0.308041 12 1 0 -0.591596 2.853701 -1.312270 13 6 0 1.144912 2.372948 -0.094319 14 1 0 1.751650 3.306469 -0.145050 15 1 0 1.314193 1.922949 0.916311 16 6 0 1.602894 1.405412 -1.178705 17 1 0 0.732006 0.788759 -1.542713 18 1 0 1.922999 2.003777 -2.070438 19 6 0 2.713584 0.424291 -0.825992 20 1 0 2.935921 -0.144721 -1.766238 21 1 0 3.643399 0.974832 -0.543789 22 6 0 2.455438 -0.587696 0.281661 23 1 0 3.226584 -1.394118 0.193498 24 1 0 2.654131 -0.060794 1.258851 25 6 0 1.086988 -1.150096 0.327866 26 6 0 0.361966 -1.460294 -0.834903 27 6 0 0.383884 -1.125701 1.551421 28 6 0 -1.034680 -1.423757 -0.821222 29 1 0 0.873827 -1.575644 -1.773948 30 6 0 -1.002774 -1.091027 1.568190 31 1 0 0.921639 -0.997570 2.474239 32 6 0 -1.722189 -1.074364 0.357303 33 1 0 -1.568552 -1.487057 -1.752811 34 1 0 -1.512048 -0.901271 2.495332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119219 0.000000 3 H 1.116569 1.806065 0.000000 4 C 1.545781 2.182418 2.176644 0.000000 5 H 2.156873 3.047138 2.324058 1.119273 0.000000 6 H 2.191547 2.380818 2.658833 1.112195 1.803335 7 C 2.523503 3.004857 3.437262 1.514796 2.157483 8 H 2.603156 3.271502 3.481147 2.111101 2.494186 9 H 2.815831 2.883714 3.874695 2.162971 3.088914 10 C 3.942093 4.467571 4.719341 2.645449 2.840942 11 H 4.530910 4.844938 5.335996 3.166206 3.516472 12 H 4.188450 4.882203 4.741145 2.787260 2.540404 13 C 4.854990 5.410530 5.697495 3.851529 4.015399 14 H 5.887676 6.397792 6.719055 4.767997 4.889799 15 H 4.806932 5.200182 5.774938 4.054645 4.468003 16 C 5.039849 5.820707 5.709801 4.243438 4.099401 17 H 4.220080 5.121781 4.762817 3.542565 3.249741 18 H 5.841205 6.678496 6.402285 4.892597 4.554682 19 C 5.793274 6.528586 6.490185 5.323561 5.274877 20 H 6.217949 7.064800 6.761694 5.830029 5.597705 21 H 6.738894 7.400216 7.497598 6.174014 6.180670 22 C 5.402626 5.995530 6.176454 5.298462 5.478303 23 H 6.271333 6.868282 6.974697 6.306109 6.436702 24 H 5.677364 6.096028 6.583290 5.510952 5.874005 25 C 4.126287 4.732731 4.854124 4.323228 4.559639 26 C 3.691022 4.541698 4.139944 3.961116 3.901199 27 C 3.665633 3.957138 4.552900 4.093715 4.651710 28 C 2.498987 3.435457 2.781607 3.064412 3.005602 29 H 4.531199 5.471793 4.831872 4.650033 4.360745 30 C 2.477163 2.629966 3.379803 3.246021 3.941688 31 H 4.503707 4.603486 5.460802 4.863194 5.528896 32 C 1.479432 2.156082 2.158801 2.453220 2.890016 33 H 2.751917 3.801943 2.620410 3.237037 2.840065 34 H 2.717942 2.403439 3.663551 3.541142 4.433021 6 7 8 9 10 6 H 0.000000 7 C 2.186052 0.000000 8 H 3.066644 1.125506 0.000000 9 H 2.507435 1.120155 1.802372 0.000000 10 C 3.054074 1.515129 2.079625 2.166090 0.000000 11 H 3.201750 2.172642 2.998257 2.391460 1.114515 12 H 3.187864 2.178558 2.618598 3.082107 1.113335 13 C 4.456221 2.471365 2.383188 2.891245 1.537838 14 H 5.227739 3.423194 3.484224 3.737184 2.190100 15 H 4.666018 2.552001 2.353100 2.569057 2.169157 16 C 5.083360 3.139798 2.570549 3.838575 2.526461 17 H 4.493318 2.760911 2.057889 3.654105 2.556248 18 H 5.649770 3.925909 3.520542 4.711642 3.003479 19 C 6.254718 4.180626 3.347443 4.671527 3.862648 20 H 6.821811 4.890121 3.987556 5.520332 4.608641 21 H 7.023705 4.899606 4.199840 5.262776 4.362009 22 C 6.267724 4.182018 3.204641 4.418073 4.353797 23 H 7.308584 5.266698 4.247600 5.492265 5.454217 24 H 6.363987 4.223013 3.427934 4.195931 4.346227 25 C 5.348930 3.496441 2.408822 3.761043 4.148751 26 C 5.067183 3.558435 2.466784 4.144508 4.263596 27 C 4.981146 3.305177 2.455494 3.170996 4.286536 28 C 4.143860 3.187599 2.338177 3.811998 4.221205 29 H 5.757016 4.272789 3.220367 4.992664 4.706340 30 C 4.049839 2.910521 2.333511 2.729909 4.249162 31 H 5.636513 3.908607 3.216230 3.516698 4.758209 32 C 3.391095 2.681219 2.135415 2.969020 4.059723 33 H 4.255334 3.706670 3.031535 4.489940 4.617119 34 H 4.095146 3.280837 3.028201 2.757435 4.667018 11 12 13 14 15 11 H 0.000000 12 H 1.802679 0.000000 13 C 2.186115 2.174853 0.000000 14 H 2.406647 2.656727 1.114525 0.000000 15 H 2.636043 3.076509 1.119165 1.797772 0.000000 16 C 3.466947 2.632711 1.523734 2.169007 2.177220 17 H 3.649419 2.463537 2.185862 3.054833 2.769861 18 H 3.827628 2.760503 2.155633 2.330984 3.049237 19 C 4.748693 4.130704 2.606404 3.113832 2.690704 20 H 5.574207 4.651881 3.513073 3.992676 3.755173 21 H 5.074613 4.696370 2.898136 3.028901 2.907923 22 C 5.212218 4.865002 3.259486 3.980191 2.829939 23 H 6.320036 5.906759 4.313581 4.938175 3.896490 24 H 5.013765 5.063565 3.167319 3.758174 2.418264 25 C 5.078038 4.640914 3.548723 4.530607 3.137115 26 C 5.316006 4.443840 3.981861 5.012899 3.926808 27 C 5.023751 4.998793 3.940580 4.938920 3.250093 28 C 5.211038 4.328290 4.437789 5.531354 4.442597 29 H 5.806320 4.688252 4.299537 5.221007 4.435264 30 C 4.917176 4.901734 4.401774 5.464431 3.857114 31 H 5.339745 5.608905 4.243552 5.106304 3.333267 32 C 4.852859 4.415361 4.506461 5.613521 4.303021 33 H 5.615564 4.471096 5.001312 6.048680 5.202170 34 H 5.127967 5.426314 4.948357 5.943772 4.296181 16 17 18 19 20 16 C 0.000000 17 H 1.127480 0.000000 18 H 1.120578 1.781355 0.000000 19 C 1.523363 2.138499 2.160659 0.000000 20 H 2.127220 2.403869 2.394700 1.121281 0.000000 21 H 2.179949 3.083615 2.519754 1.116821 1.802305 22 C 2.613805 2.862374 3.539998 1.522383 2.149646 23 H 3.515206 3.741965 4.286074 2.146891 2.342230 24 H 3.032579 3.502152 3.985118 2.141357 3.039343 25 C 3.011068 2.717395 4.049406 2.540845 2.968939 26 C 3.141715 2.386664 3.995392 3.013611 3.036999 27 C 3.917411 3.655135 5.027959 3.671794 4.299078 28 C 3.884429 2.921806 4.696423 4.179089 4.277226 29 H 3.126107 2.379912 3.741780 2.878032 2.509946 30 C 4.535101 4.027502 5.601568 4.673287 5.246639 31 H 4.425203 4.400322 5.537588 4.015504 4.771407 32 C 4.423210 3.619994 5.353155 4.829310 5.203042 33 H 4.330594 3.242845 4.947498 4.780056 4.700247 34 H 5.340618 4.919125 6.409766 5.535727 6.206269 21 22 23 24 25 21 H 0.000000 22 C 2.129345 0.000000 23 H 2.515800 1.119266 0.000000 24 H 2.302321 1.127832 1.800120 0.000000 25 C 3.436617 1.480231 2.157654 2.123499 0.000000 26 C 4.096631 2.527997 3.044343 3.405353 1.404960 27 C 4.407560 2.488590 3.161795 2.524609 1.411396 28 C 5.264467 3.754501 4.380515 4.448786 2.428327 29 H 3.960902 2.775439 3.072338 3.829115 2.155029 30 C 5.505919 3.723940 4.457478 3.811827 2.430843 31 H 4.517393 2.707016 3.266773 2.314357 2.158129 32 C 5.813837 4.206558 4.961797 4.581734 2.810352 33 H 5.889573 4.597872 5.175915 5.379163 3.390377 34 H 6.271734 4.554077 5.291122 4.426324 3.393348 26 27 28 29 30 26 C 0.000000 27 C 2.409767 0.000000 28 C 1.397191 2.780395 0.000000 29 H 1.075692 3.391249 2.138494 0.000000 30 C 2.788141 1.387192 2.412678 3.863466 0.000000 31 H 3.387885 1.075728 3.856018 4.287603 2.129089 32 C 2.431871 2.421589 1.408426 3.395999 1.408575 33 H 2.137797 3.854937 1.075586 2.444077 3.392049 34 H 3.861981 2.129764 3.391224 4.936996 1.074690 31 32 33 34 31 H 0.000000 32 C 3.387792 0.000000 33 H 4.930375 2.155575 0.000000 34 H 2.435683 2.155293 4.288713 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9642836 0.7012207 0.5064133 Leave Link 202 at Fri May 8 10:29:03 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 Fri May 8 10:29:03 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= 445.278032265 ECS= 5.725613313 EG= 0.601224353 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.604869931 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.6128991740 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:29:03 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:29:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:29:04 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 Fri May 8 10:29:04 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.348918751727751E-01 DIIS: error= 8.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.348918751727751E-01 IErMin= 1 ErrMin= 8.45D-03 ErrMax= 8.45D-03 EMaxC= 1.00D-01 BMatC= 4.39D-03 BMatP= 4.39D-03 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.69D-03 MaxDP=2.15D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.185232401353232E-01 Delta-E= -0.016368635037 Rises=F Damp=F DIIS: error= 3.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.185232401353232E-01 IErMin= 2 ErrMin= 3.68D-03 ErrMax= 3.68D-03 EMaxC= 1.00D-01 BMatC= 7.15D-04 BMatP= 4.39D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.68D-02 Coeff-Com: -0.576D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.555D+00 0.155D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=1.60D-02 DE=-1.64D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.146835922079163E-01 Delta-E= -0.003839647927 Rises=F Damp=F DIIS: error= 6.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.146835922079163E-01 IErMin= 3 ErrMin= 6.59D-04 ErrMax= 6.59D-04 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 7.15D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.59D-03 Coeff-Com: 0.197D+00-0.664D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.196D+00-0.660D+00 0.146D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=3.33D-03 DE=-3.84D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.145429981986354E-01 Delta-E= -0.000140594009 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.145429981986354E-01 IErMin= 4 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 2.20D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.809D-01 0.280D+00-0.696D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.808D-01 0.280D+00-0.695D+00 0.150D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=5.79D-04 DE=-1.41D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.145395637639467E-01 Delta-E= -0.000003434435 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.145395637639467E-01 IErMin= 5 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-01-0.840D-01 0.217D+00-0.607D+00 0.145D+01 Coeff: 0.240D-01-0.840D-01 0.217D+00-0.607D+00 0.145D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=9.20D-06 MaxDP=1.37D-04 DE=-3.43D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.145393867485382E-01 Delta-E= -0.000000177015 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.145393867485382E-01 IErMin= 6 ErrMin= 4.73D-06 ErrMax= 4.73D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-02 0.124D-01-0.326D-01 0.107D+00-0.425D+00 0.134D+01 Coeff: -0.355D-02 0.124D-01-0.326D-01 0.107D+00-0.425D+00 0.134D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=2.56D-05 DE=-1.77D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.145393782125893E-01 Delta-E= -0.000000008536 Rises=F Damp=F DIIS: error= 7.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.145393782125893E-01 IErMin= 7 ErrMin= 7.43D-07 ErrMax= 7.43D-07 EMaxC= 1.00D-01 BMatC= 8.14D-11 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.649D-04 0.351D-03-0.599D-02 0.619D-01-0.400D+00 Coeff-Com: 0.134D+01 Coeff: 0.131D-04-0.649D-04 0.351D-03-0.599D-02 0.619D-01-0.400D+00 Coeff: 0.134D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=5.52D-07 MaxDP=8.91D-06 DE=-8.54D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.145393775446792E-01 Delta-E= -0.000000000668 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.145393775446792E-01 IErMin= 8 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 8.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.911D-03 0.226D-02-0.463D-02-0.146D-02 0.103D+00 Coeff-Com: -0.672D+00 0.157D+01 Coeff: 0.264D-03-0.911D-03 0.226D-02-0.463D-02-0.146D-02 0.103D+00 Coeff: -0.672D+00 0.157D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=5.33D-06 DE=-6.68D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.145393774222384E-01 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.145393774222384E-01 IErMin= 9 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.522D-03-0.131D-02 0.332D-02-0.684D-02-0.481D-02 Coeff-Com: 0.167D+00-0.748D+00 0.159D+01 Coeff: -0.151D-03 0.522D-03-0.131D-02 0.332D-02-0.684D-02-0.481D-02 Coeff: 0.167D+00-0.748D+00 0.159D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.26D-06 DE=-1.22D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.145393774038212E-01 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.145393774038212E-01 IErMin=10 ErrMin= 7.36D-08 ErrMax= 7.36D-08 EMaxC= 1.00D-01 BMatC= 2.38D-13 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-04-0.156D-03 0.397D-03-0.111D-02 0.304D-02-0.511D-02 Coeff-Com: -0.171D-01 0.180D+00-0.743D+00 0.158D+01 Coeff: 0.451D-04-0.156D-03 0.397D-03-0.111D-02 0.304D-02-0.511D-02 Coeff: -0.171D-01 0.180D+00-0.743D+00 0.158D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=8.15D-07 DE=-1.84D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.145393773998421E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.145393773998421E-01 IErMin=11 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 3.67D-14 BMatP= 2.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-05 0.310D-04-0.804D-04 0.256D-03-0.835D-03 0.208D-02 Coeff-Com: -0.164D-02-0.227D-01 0.156D+00-0.668D+00 0.153D+01 Coeff: -0.895D-05 0.310D-04-0.804D-04 0.256D-03-0.835D-03 0.208D-02 Coeff: -0.164D-02-0.227D-01 0.156D+00-0.668D+00 0.153D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=3.84D-07 DE=-3.98D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.145393773985916E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.145393773985916E-01 IErMin=12 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 6.40D-15 BMatP= 3.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-06-0.297D-05 0.763D-05-0.331D-04 0.141D-03-0.408D-03 Coeff-Com: 0.704D-03 0.135D-02-0.107D-01 0.954D-01-0.571D+00 0.148D+01 Coeff: 0.888D-06-0.297D-05 0.763D-05-0.331D-04 0.141D-03-0.408D-03 Coeff: 0.704D-03 0.135D-02-0.107D-01 0.954D-01-0.571D+00 0.148D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=7.82D-09 MaxDP=1.62D-07 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=7.82D-09 MaxDP=1.62D-07 DE=-1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.145393773986E-01 A.U. after 13 cycles Convg = 0.7818D-08 -V/T = 1.0001 KE=-1.242219618076D+02 PE=-8.793933809940D+02 EE= 4.760169830049D+02 Leave Link 502 at Fri May 8 10:29:04 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 Fri May 8 10:29:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:29:04 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 Fri May 8 10:29:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.13900038D-01 3.18755740D-01-8.15397900D-02 Cartesian Forces: Max 0.017199317 RMS 0.005791099 Leave Link 716 at Fri May 8 10:29:04 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:29:04 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 203.2267198332 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:29:04 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 8.141D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:29:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:29:05 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= -231.060968896233 Leave Link 401 at Fri May 8 10:29:05 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:29:07 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000910 CU -0.000556 UV -0.000940 TOTAL -230.747861 ITN= 1 MaxIt= 64 E= -230.7454543277 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7484991626 DE=-3.04D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7490045318 DE=-5.05D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7491082432 DE=-1.04D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7491396305 DE=-3.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7491477723 DE=-8.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7491504042 DE=-2.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7491513733 DE=-9.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7491517700 DE=-3.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7491519487 DE=-1.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7491520357 DE=-8.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7491520807 DE=-4.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7491521050 DE=-2.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7491521184 DE=-1.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7491521259 DE=-7.55D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7491521302 ( 1) 0.9323033 ( 3)-0.1728861 ( 31)-0.1482898 ( 17)-0.1409430 ( 13) 0.1190939 ( 36) 0.1178046 ( 64)-0.1160904 ( 60)-0.0430080 ( 101)-0.0418383 ( 29)-0.0405121 ( 42)-0.0374391 ( 69)-0.0364532 ( 67) 0.0360526 ( 40)-0.0330631 ( 78) 0.0306163 ( 11)-0.0300541 ( 105) 0.0296406 ( 14)-0.0284112 ( 142)-0.0274273 ( 135) 0.0161927 ( 171) 0.0154965 ( 57) 0.0150021 ( 53) 0.0146926 ( 160)-0.0135900 ( 50)-0.0126052 ( 51)-0.0120968 ( 91) 0.0116368 ( 145) 0.0115648 ( 84) 0.0111326 ( 163) 0.0107394 ( 116)-0.0105560 ( 98) 0.0104336 ( 110) 0.0089713 ( 133) 0.0085533 ( 131) 0.0081217 ( 122) 0.0075796 ( 126)-0.0070158 ( 146) 0.0069999 ( 93) 0.0069083 ( 82) 0.0064466 ( 121)-0.0064135 ( 175)-0.0055295 ( 55) 0.0054948 ( 46) 0.0052229 ( 128) 0.0039394 ( 119) 0.0035359 ( 62) 0.0034928 ( 73)-0.0033652 ( 41) 0.0029127 ( 12) 0.0028000 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195483D+01 2 0.862356D-06 0.189484D+01 3 0.230046D-06 -0.297357D-06 0.187858D+01 4 -0.174186D-05 0.291495D-05 -0.622688D-06 0.122740D+00 5 -0.920812D-06 0.310356D-06 -0.606001D-06 0.280246D-06 0.106023D+00 6 0.100468D-06 0.657317D-06 0.130481D-05 0.435512D-06 0.111664D-05 6 6 0.429836D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:29:35 2009, MaxMem= 157286400 cpu: 27.4 (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 Fri May 8 10:29:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 436486 TIMES. Leave Link 702 at Fri May 8 10:29:38 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= 878526 KCalc= 0 KAssym= 607383 1 0 177904 412674 46286 765 2 0 72712 266902 46798 1020 3 0 3076 18605 4881 135 4 0 99300 175784 30118 780 5 0 24144 59344 13238 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:29:46 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.53694240D-02 2.74383125D-01-3.39607000D-02 Cartesian Forces: Max 0.021966033 RMS 0.004927079 Leave Link 716 at Fri May 8 10:29:46 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:29:46 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= 85.995294286 ECS= 2.318360174 EG= 0.204065225 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.517719685 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 119.8021415199 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:29:46 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 Fri May 8 10:29:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:29:46 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 Fri May 8 10:29:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.651649973978152E-01 DIIS: error= 6.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.651649973978152E-01 IErMin= 1 ErrMin= 6.17D-03 ErrMax= 6.17D-03 EMaxC= 1.00D-01 BMatC= 9.06D-04 BMatP= 9.06D-04 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.12D-03 MaxDP=1.54D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.614307985015756E-01 Delta-E= -0.003734198896 Rises=F Damp=F DIIS: error= 2.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.614307985015756E-01 IErMin= 2 ErrMin= 2.99D-03 ErrMax= 2.99D-03 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 9.06D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02 Coeff-Com: -0.637D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.618D+00 0.162D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=1.70D-03 MaxDP=1.20D-02 DE=-3.73D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.603368979032979E-01 Delta-E= -0.001093900598 Rises=F Damp=F DIIS: error= 5.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.603368979032979E-01 IErMin= 3 ErrMin= 5.74D-04 ErrMax= 5.74D-04 EMaxC= 1.00D-01 BMatC= 7.14D-06 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.74D-03 Coeff-Com: 0.260D+00-0.819D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D+00-0.814D+00 0.156D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=4.48D-04 MaxDP=3.01D-03 DE=-1.09D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.602839909510635E-01 Delta-E= -0.000052906952 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.602839909510635E-01 IErMin= 4 ErrMin= 3.53D-05 ErrMax= 3.53D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 7.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.367D+00-0.758D+00 0.151D+01 Coeff: -0.114D+00 0.367D+00-0.758D+00 0.151D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=4.81D-05 MaxDP=2.65D-04 DE=-5.29D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.602832393922483E-01 Delta-E= -0.000000751559 Rises=F Damp=F DIIS: error= 6.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.602832393922483E-01 IErMin= 5 ErrMin= 6.75D-06 ErrMax= 6.75D-06 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-01-0.808D-01 0.171D+00-0.459D+00 0.134D+01 Coeff: 0.250D-01-0.808D-01 0.171D+00-0.459D+00 0.134D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=8.74D-06 MaxDP=4.56D-05 DE=-7.52D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.602832114173566E-01 Delta-E= -0.000000027975 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.602832114173566E-01 IErMin= 6 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 4.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.104D-01-0.225D-01 0.835D-01-0.453D+00 0.139D+01 Coeff: -0.322D-02 0.104D-01-0.225D-01 0.835D-01-0.453D+00 0.139D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.61D-05 DE=-2.80D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.602832093131269E-01 Delta-E= -0.000000002104 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.602832093131269E-01 IErMin= 7 ErrMin= 5.34D-07 ErrMax= 5.34D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-03 0.142D-02-0.267D-02-0.452D-02 0.104D+00-0.598D+00 Coeff-Com: 0.150D+01 Coeff: -0.446D-03 0.142D-02-0.267D-02-0.452D-02 0.104D+00-0.598D+00 Coeff: 0.150D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=8.86D-07 MaxDP=6.70D-06 DE=-2.10D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.602832090992962E-01 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.602832090992962E-01 IErMin= 8 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.149D-02 0.301D-02-0.308D-02-0.266D-01 0.227D+00 Coeff-Com: -0.783D+00 0.158D+01 Coeff: 0.467D-03-0.149D-02 0.301D-02-0.308D-02-0.266D-01 0.227D+00 Coeff: -0.783D+00 0.158D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=2.35D-06 DE=-2.14D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.602832090789462E-01 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.602832090789462E-01 IErMin= 9 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-03 0.906D-03-0.184D-02 0.232D-02 0.111D-01-0.115D+00 Coeff-Com: 0.440D+00-0.116D+01 0.182D+01 Coeff: -0.283D-03 0.906D-03-0.184D-02 0.232D-02 0.111D-01-0.115D+00 Coeff: 0.440D+00-0.116D+01 0.182D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=9.28D-07 DE=-2.03D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.602832090759762E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.602832090759762E-01 IErMin=10 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 2.55D-14 BMatP= 2.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.392D-03 0.797D-03-0.108D-02-0.409D-02 0.470D-01 Coeff-Com: -0.188D+00 0.540D+00-0.111D+01 0.172D+01 Coeff: 0.123D-03-0.392D-03 0.797D-03-0.108D-02-0.409D-02 0.470D-01 Coeff: -0.188D+00 0.540D+00-0.111D+01 0.172D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=3.42D-07 DE=-2.97D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.602832090755498E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.602832090755498E-01 IErMin=11 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 3.56D-15 BMatP= 2.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-04 0.101D-03-0.205D-03 0.284D-03 0.947D-03-0.117D-01 Coeff-Com: 0.491D-01-0.157D+00 0.412D+00-0.103D+01 0.174D+01 Coeff: -0.317D-04 0.101D-03-0.205D-03 0.284D-03 0.947D-03-0.117D-01 Coeff: 0.491D-01-0.157D+00 0.412D+00-0.103D+01 0.174D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.47D-07 DE=-4.26D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.602832090755925E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.29D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.602832090755498E-01 IErMin=12 ErrMin= 3.29D-09 ErrMax= 3.29D-09 EMaxC= 1.00D-01 BMatC= 4.57D-16 BMatP= 3.56D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-05-0.240D-04 0.480D-04-0.569D-04-0.309D-03 0.332D-02 Coeff-Com: -0.137D-01 0.467D-01-0.142D+00 0.446D+00-0.107D+01 0.173D+01 Coeff: 0.755D-05-0.240D-04 0.480D-04-0.569D-04-0.309D-03 0.332D-02 Coeff: -0.137D-01 0.467D-01-0.142D+00 0.446D+00-0.107D+01 0.173D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=4.76D-08 DE= 4.26D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.25D-09 MaxDP=4.76D-08 DE= 4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.602832090756E-01 A.U. after 13 cycles Convg = 0.6251D-08 -V/T = 1.0012 KE=-4.958168591751D+01 PE=-1.691213309107D+02 EE= 9.896115851742D+01 Leave Link 502 at Fri May 8 10:29:46 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 Fri May 8 10:29:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:29:47 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 Fri May 8 10:29:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.32247363D-02 3.23936858D-01-4.32036032D-02 Cartesian Forces: Max 0.043251093 RMS 0.009049795 Leave Link 716 at Fri May 8 10:29:47 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.060283209076 ONIOM: gridpoint 2 method: high system: model energy: -230.749152130228 ONIOM: gridpoint 3 method: low system: real energy: 0.014539377399 ONIOM: extrapolated energy = -230.794895961905 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.16044726D-01 2.69202007D-01-7.22968868D-02 ONIOM: Dipole moment (Debye): X= 0.2950 Y= 0.6842 Z= -0.1838 Tot= 0.7674 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:29:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.16044726D-01 2.69202007D-01-7.22968868D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115516 -0.001357357 -0.000735433 2 1 -0.000033388 -0.001267301 0.001269508 3 1 -0.001826096 -0.001398410 -0.001346476 4 6 0.003416210 -0.000750542 -0.003675393 5 1 0.000244497 0.002337802 -0.002422956 6 1 -0.002111357 0.001598179 0.002273280 7 6 0.001316957 -0.001390597 0.001642983 8 1 0.003967488 0.005028601 0.001542424 9 1 -0.001654582 0.002128263 0.000737698 10 6 0.002228660 -0.003746361 0.000904350 11 1 0.000189104 0.002586300 0.001136163 12 1 -0.001980424 0.000803769 -0.003612915 13 6 -0.003766538 -0.005228718 -0.004270957 14 1 0.000375568 0.003022732 -0.001007853 15 1 0.001658094 -0.000748889 0.001320877 16 6 -0.001200108 -0.003642960 0.002716555 17 1 -0.000860760 0.002420074 0.001804665 18 1 0.003404905 0.001341316 -0.000333705 19 6 -0.006484936 0.003028930 -0.001296008 20 1 0.001284596 -0.001130053 -0.002275987 21 1 0.001826666 0.003993135 -0.000067892 22 6 -0.005753336 -0.002105962 0.002636101 23 1 0.000303834 -0.003676609 -0.000699411 24 1 0.000047975 -0.001631017 0.000961864 25 6 0.002159276 0.002581777 0.001590110 26 6 0.003110740 -0.000855946 -0.000835098 27 6 0.008261805 -0.001506686 0.000503645 28 6 -0.002697523 -0.000055403 -0.001654197 29 1 0.000407849 0.000060726 -0.000311209 30 6 -0.003631318 -0.001681499 0.002771097 31 1 0.000460276 0.000964831 0.000184374 32 6 -0.002140322 -0.000704777 -0.000097580 33 1 -0.000116309 0.000471462 -0.000219969 34 1 -0.000523018 0.000511193 0.000867346 ------------------------------------------------------------------- Cartesian Forces: Max 0.008261805 RMS 0.002354957 Leave Link 716 at Fri May 8 10:29:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006732726 RMS 0.001902765 Search for a local minimum. Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19028D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.05D-03 DEPred=-1.15D-02 R= 7.00D-01 SS= 1.41D+00 RLast= 7.34D-01 DXNew= 2.4000D+00 2.2015D+00 Trust test= 7.00D-01 RLast= 7.34D-01 DXMaxT set to 2.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00278 0.00300 0.00365 0.00512 Eigenvalues --- 0.00965 0.01720 0.01788 0.01954 0.01991 Eigenvalues --- 0.02130 0.02291 0.02423 0.02582 0.02699 Eigenvalues --- 0.02810 0.02873 0.03208 0.03294 0.03570 Eigenvalues --- 0.03919 0.04209 0.04575 0.04593 0.04701 Eigenvalues --- 0.04982 0.05022 0.05189 0.05681 0.05945 Eigenvalues --- 0.06383 0.07491 0.07949 0.08016 0.08073 Eigenvalues --- 0.08550 0.09149 0.09204 0.09236 0.09738 Eigenvalues --- 0.10607 0.11105 0.11749 0.12358 0.12666 Eigenvalues --- 0.13246 0.13421 0.15091 0.15649 0.15704 Eigenvalues --- 0.15826 0.15873 0.17022 0.21038 0.21879 Eigenvalues --- 0.21913 0.22271 0.22685 0.22707 0.23780 Eigenvalues --- 0.25487 0.26445 0.27485 0.27707 0.27854 Eigenvalues --- 0.28559 0.29453 0.30074 0.33185 0.37124 Eigenvalues --- 0.37188 0.37212 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 0.38061 0.39985 0.41634 Eigenvalues --- 0.44890 0.46316 0.49137 0.51758 0.56361 Eigenvalues --- 0.742211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.84207852D-03 EMin= 2.32045567D-03 Quartic linear search produced a step of 0.12033. Iteration 1 RMS(Cart)= 0.07111753 RMS(Int)= 0.00330547 Iteration 2 RMS(Cart)= 0.00447565 RMS(Int)= 0.00058768 Iteration 3 RMS(Cart)= 0.00001527 RMS(Int)= 0.00058762 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00058762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11502 0.00105 -0.00090 0.00494 0.00404 2.11905 R2 2.11001 0.00260 -0.00043 0.00952 0.00909 2.11910 R3 2.92110 0.00650 -0.00161 0.00700 0.00601 2.92711 R4 2.79572 -0.00022 0.00300 -0.00474 -0.00203 2.79369 R5 2.11512 0.00239 -0.00116 0.00820 0.00704 2.12216 R6 2.10174 0.00315 -0.00063 0.01043 0.00980 2.11154 R7 2.86255 0.00269 -0.00120 0.00247 0.00195 2.86450 R8 2.12690 -0.00201 0.00076 0.00183 0.00259 2.12949 R9 2.11679 0.00096 -0.00131 0.00446 0.00315 2.11994 R10 2.86318 -0.00286 0.00128 -0.00510 -0.00310 2.86007 R11 2.10613 0.00270 -0.00066 0.00937 0.00871 2.11484 R12 2.10390 0.00403 -0.00085 0.01254 0.01169 2.11559 R13 2.90609 -0.00173 0.00167 -0.00565 -0.00342 2.90267 R14 2.10615 0.00278 -0.00071 0.00958 0.00887 2.11502 R15 2.11491 0.00174 -0.00050 0.00749 0.00699 2.12190 R16 2.87944 -0.00255 0.00282 -0.01348 -0.01072 2.86872 R17 2.13063 -0.00124 0.00085 0.00347 0.00433 2.13495 R18 2.11759 0.00195 -0.00075 0.00775 0.00700 2.12459 R19 2.87874 -0.00148 0.00128 -0.01350 -0.01202 2.86672 R20 2.11891 0.00274 -0.00072 0.00985 0.00914 2.12805 R21 2.11049 0.00347 -0.00054 0.01178 0.01125 2.12173 R22 2.87689 0.00595 -0.00106 0.00920 0.00769 2.88457 R23 2.11511 0.00291 -0.00045 0.01057 0.01012 2.12522 R24 2.13129 0.00008 -0.00060 0.00350 0.00290 2.13420 R25 2.79723 -0.00673 0.00266 -0.02919 -0.02733 2.76990 R26 2.65499 0.00047 0.00019 -0.00261 -0.00271 2.65228 R27 2.66715 -0.00127 -0.00089 -0.00146 -0.00251 2.66464 R28 2.64031 0.00145 -0.00108 -0.00023 -0.00175 2.63856 R29 2.03276 0.00046 -0.00007 0.00146 0.00139 2.03415 R30 2.62141 0.00617 -0.00265 0.01082 0.00796 2.62937 R31 2.03283 0.00050 -0.00014 0.00154 0.00140 2.03424 R32 2.66154 0.00039 -0.00043 0.00071 0.00012 2.66166 R33 2.03256 0.00022 0.00007 0.00106 0.00113 2.03369 R34 2.66182 0.00476 -0.00117 0.00898 0.00776 2.66958 R35 2.03087 0.00109 -0.00035 0.00271 0.00236 2.03323 A1 1.88081 0.00001 -0.00192 -0.00372 -0.00525 1.87557 A2 1.90068 0.00117 0.00071 0.01033 0.00998 1.91066 A3 1.94397 -0.00135 0.00328 -0.00017 0.00233 1.94629 A4 1.89561 -0.00059 -0.00026 -0.00070 -0.00160 1.89400 A5 1.95065 -0.00052 -0.00066 -0.00966 -0.01129 1.93936 A6 1.89111 0.00134 -0.00115 0.00440 0.00607 1.89718 A7 1.86696 -0.00045 -0.00006 0.01123 0.01051 1.87747 A8 1.92000 -0.00168 0.00089 -0.01094 -0.01122 1.90878 A9 1.93863 0.00499 0.00039 0.02285 0.02606 1.96469 A10 1.88196 0.00074 -0.00146 -0.00405 -0.00506 1.87690 A11 1.90346 -0.00177 0.00143 0.00130 0.00166 1.90512 A12 1.94997 -0.00189 -0.00119 -0.01970 -0.02182 1.92816 A13 1.83650 0.00475 0.00157 0.04335 0.04515 1.88164 A14 1.90997 0.00001 0.00092 0.00421 0.00529 1.91526 A15 2.12308 -0.00151 -0.00622 -0.03393 -0.04127 2.08181 A16 1.86328 0.00015 -0.00464 -0.00069 -0.00580 1.85748 A17 1.79626 -0.00485 0.00329 -0.02479 -0.02016 1.77610 A18 1.91380 0.00149 0.00467 0.01489 0.01966 1.93346 A19 1.92855 0.00211 0.00225 0.01197 0.01290 1.94145 A20 1.93794 0.00151 -0.00397 -0.01290 -0.01768 1.92026 A21 1.88655 -0.00628 0.00676 0.00853 0.01872 1.90527 A22 1.88543 -0.00120 -0.00276 -0.00677 -0.00892 1.87651 A23 1.91974 0.00256 -0.00322 0.00263 -0.00233 1.91741 A24 1.90571 0.00140 0.00100 -0.00356 -0.00323 1.90249 A25 1.92515 -0.00013 -0.00457 -0.02130 -0.02663 1.89852 A26 1.89232 0.00089 0.00410 0.02091 0.02481 1.91713 A27 1.94116 -0.00111 0.00344 0.00651 0.01149 1.95265 A28 1.87082 -0.00003 -0.00335 -0.00224 -0.00512 1.86570 A29 1.91329 0.00033 0.00277 -0.00267 -0.00054 1.91275 A30 1.91970 0.00009 -0.00264 -0.00133 -0.00472 1.91498 A31 1.92291 -0.00255 0.00050 -0.00610 -0.00604 1.91687 A32 1.88928 -0.00169 0.00244 -0.01160 -0.00926 1.88002 A33 2.05254 0.00459 -0.00111 0.01213 0.01070 2.06324 A34 1.82945 0.00165 -0.00357 0.01151 0.00821 1.83766 A35 1.86051 0.00031 0.00375 0.02386 0.02792 1.88843 A36 1.89640 -0.00254 -0.00244 -0.02957 -0.03222 1.86418 A37 1.85173 -0.00070 0.00039 -0.01024 -0.01004 1.84169 A38 1.92627 -0.00395 -0.00113 -0.01581 -0.01746 1.90882 A39 2.06344 0.00505 0.00434 0.02132 0.02605 2.08949 A40 1.87230 0.00063 -0.00270 -0.00505 -0.00782 1.86448 A41 1.88220 -0.00245 -0.00045 -0.01006 -0.01050 1.87170 A42 1.85981 0.00113 -0.00099 0.01728 0.01616 1.87598 A43 1.88053 0.00191 -0.00223 0.00387 0.00152 1.88205 A44 1.86499 0.00159 0.00265 0.02582 0.02886 1.89385 A45 2.01754 -0.00189 -0.00096 -0.01969 -0.02168 1.99586 A46 1.85821 -0.00028 -0.00337 0.00101 -0.00256 1.85565 A47 1.94514 -0.00138 0.00101 -0.01086 -0.00973 1.93541 A48 1.88949 0.00026 0.00280 0.00287 0.00608 1.89556 A49 2.13546 -0.00317 -0.00288 -0.01750 -0.02098 2.11447 A50 2.07263 -0.00012 0.00201 0.00375 0.00605 2.07869 A51 2.05354 0.00329 0.00041 0.01289 0.01354 2.06709 A52 2.09667 -0.00005 0.00033 -0.00369 -0.00364 2.09303 A53 2.09509 -0.00015 0.00023 0.00066 0.00098 2.09607 A54 2.07946 0.00015 -0.00081 0.00144 0.00073 2.08019 A55 2.10468 -0.00242 0.00099 -0.00745 -0.00678 2.09790 A56 2.09060 0.00086 0.00023 0.00208 0.00240 2.09300 A57 2.07871 0.00140 -0.00121 0.00285 0.00170 2.08041 A58 2.09743 -0.00104 0.00100 -0.00097 -0.00009 2.09735 A59 2.07847 0.00053 -0.00068 -0.00007 -0.00067 2.07780 A60 2.09099 0.00037 -0.00058 0.00005 -0.00050 2.09049 A61 2.09491 -0.00129 0.00141 -0.00407 -0.00284 2.09207 A62 2.08121 0.00055 -0.00151 0.00040 -0.00105 2.08016 A63 2.09152 0.00059 -0.00030 0.00177 0.00147 2.09299 A64 2.09132 -0.00408 -0.00265 -0.02235 -0.02495 2.06637 A65 2.06136 0.00256 -0.00087 0.01529 0.01414 2.07550 A66 2.05679 0.00134 0.00023 0.00639 0.00653 2.06332 D1 -2.67283 -0.00003 0.00217 -0.03289 -0.03010 -2.70293 D2 -0.63329 -0.00029 0.00088 -0.03714 -0.03618 -0.66946 D3 1.53491 -0.00041 0.00026 -0.05413 -0.05408 1.48083 D4 -0.62905 0.00029 0.00012 -0.03200 -0.03173 -0.66078 D5 1.41050 0.00003 -0.00117 -0.03625 -0.03781 1.37269 D6 -2.70449 -0.00009 -0.00178 -0.05324 -0.05571 -2.76020 D7 1.49319 0.00010 -0.00153 -0.04149 -0.04275 1.45044 D8 -2.75045 -0.00016 -0.00283 -0.04575 -0.04882 -2.79927 D9 -0.58225 -0.00028 -0.00344 -0.06274 -0.06673 -0.64898 D10 3.01293 -0.00040 0.00297 0.00250 0.00480 3.01773 D11 -0.54009 -0.00054 -0.00688 0.00239 -0.00473 -0.54481 D12 0.90802 0.00088 0.00359 0.01404 0.01761 0.92563 D13 -2.64499 0.00075 -0.00625 0.01394 0.00808 -2.63691 D14 -1.18001 0.00107 0.00508 0.01795 0.02256 -1.15746 D15 1.55016 0.00094 -0.00477 0.01784 0.01303 1.56318 D16 0.84374 0.00155 -0.01372 -0.08068 -0.09337 0.75037 D17 -1.15268 -0.00105 -0.00959 -0.10395 -0.11313 -1.26581 D18 2.86997 -0.00188 -0.01175 -0.09842 -0.10916 2.76081 D19 -1.20963 0.00024 -0.01475 -0.10876 -0.12340 -1.33304 D20 3.07713 -0.00236 -0.01061 -0.13203 -0.14316 2.93397 D21 0.81660 -0.00319 -0.01278 -0.12650 -0.13919 0.67740 D22 2.99483 0.00164 -0.01314 -0.09241 -0.10502 2.88981 D23 0.99841 -0.00096 -0.00901 -0.11569 -0.12478 0.87363 D24 -1.26212 -0.00179 -0.01117 -0.11016 -0.12081 -1.38293 D25 1.56389 0.00088 0.00687 0.09064 0.09634 1.66023 D26 -0.52791 0.00002 0.01146 0.09966 0.11064 -0.41726 D27 -2.61782 0.00135 0.00825 0.10634 0.11356 -2.50425 D28 -2.67298 0.00229 0.00816 0.10771 0.11572 -2.55726 D29 1.51841 0.00143 0.01275 0.11673 0.13003 1.64843 D30 -0.57150 0.00276 0.00953 0.12341 0.13295 -0.43856 D31 -0.69500 0.00069 0.00625 0.10085 0.10694 -0.58805 D32 -2.78679 -0.00017 0.01084 0.10987 0.12124 -2.66555 D33 1.40648 0.00116 0.00762 0.11655 0.12417 1.53065 D34 -2.77901 -0.00047 0.00987 -0.00071 0.00964 -2.76937 D35 -0.73542 -0.00005 0.00574 -0.00316 0.00256 -0.73286 D36 1.37740 -0.00005 0.00708 0.01291 0.02088 1.39829 D37 -0.67202 -0.00025 0.01488 0.02072 0.03589 -0.63613 D38 1.37156 0.00017 0.01074 0.01827 0.02881 1.40037 D39 -2.79880 0.00017 0.01208 0.03434 0.04714 -2.75167 D40 1.39409 0.00065 0.01015 0.01189 0.02178 1.41587 D41 -2.84551 0.00106 0.00601 0.00944 0.01470 -2.83081 D42 -0.73269 0.00107 0.00735 0.02551 0.03302 -0.69966 D43 -0.44582 0.00103 0.01643 0.02678 0.04270 -0.40312 D44 1.54532 0.00072 0.01380 0.03087 0.04425 1.58957 D45 -2.58176 -0.00074 0.01175 -0.00987 0.00104 -2.58072 D46 -2.57947 0.00170 0.01806 0.05117 0.06907 -2.51040 D47 -0.58834 0.00139 0.01544 0.05526 0.07062 -0.51771 D48 1.56777 -0.00006 0.01339 0.01452 0.02742 1.59519 D49 1.65087 0.00148 0.02203 0.05628 0.07839 1.72926 D50 -2.64118 0.00117 0.01940 0.06037 0.07994 -2.56124 D51 -0.48507 -0.00029 0.01735 0.01963 0.03674 -0.44834 D52 -3.08601 0.00156 -0.00102 0.07325 0.07241 -3.01360 D53 -1.06316 -0.00006 -0.00458 0.05372 0.04949 -1.01367 D54 1.08323 0.00201 -0.00351 0.08057 0.07721 1.16044 D55 1.02963 0.00143 -0.00399 0.05280 0.04845 1.07808 D56 3.05248 -0.00019 -0.00755 0.03328 0.02553 3.07801 D57 -1.08432 0.00188 -0.00648 0.06012 0.05325 -1.03107 D58 -0.93351 0.00055 -0.00064 0.04155 0.04091 -0.89260 D59 1.08934 -0.00107 -0.00420 0.02203 0.01798 1.10733 D60 -3.04745 0.00100 -0.00313 0.04887 0.04571 -3.00175 D61 2.85097 -0.00060 -0.00631 -0.06823 -0.07480 2.77617 D62 -1.44120 0.00075 -0.00995 -0.05268 -0.06267 -1.50387 D63 0.66265 0.00106 -0.00508 -0.04253 -0.04781 0.61484 D64 0.75270 -0.00114 -0.00936 -0.06113 -0.07066 0.68205 D65 2.74372 0.00021 -0.01300 -0.04559 -0.05852 2.68519 D66 -1.43562 0.00052 -0.00813 -0.03543 -0.04366 -1.47928 D67 -1.25283 -0.00126 -0.00551 -0.05903 -0.06446 -1.31729 D68 0.73818 0.00010 -0.00914 -0.04348 -0.05233 0.68586 D69 2.84203 0.00041 -0.00427 -0.03332 -0.03747 2.80457 D70 0.66594 0.00056 -0.00114 -0.00046 -0.00170 0.66424 D71 -2.24875 0.00014 0.00132 0.00225 0.00347 -2.24529 D72 -1.48880 0.00060 0.00182 0.01883 0.02058 -1.46822 D73 1.87969 0.00018 0.00428 0.02154 0.02576 1.90544 D74 2.75645 0.00157 0.00366 0.02203 0.02555 2.78200 D75 -0.15824 0.00115 0.00612 0.02474 0.03072 -0.12752 D76 -2.65514 0.00072 -0.00458 0.00390 -0.00069 -2.65583 D77 0.31944 0.00034 -0.00650 -0.00696 -0.01346 0.30598 D78 0.26190 0.00072 -0.00684 0.00015 -0.00671 0.25519 D79 -3.04670 0.00034 -0.00875 -0.01071 -0.01948 -3.06618 D80 2.66391 -0.00102 0.00627 -0.00205 0.00407 2.66798 D81 -0.33115 0.00013 0.00631 0.01768 0.02379 -0.30736 D82 -0.26145 -0.00059 0.00902 0.00445 0.01358 -0.24786 D83 3.02668 0.00056 0.00906 0.02418 0.03330 3.05998 D84 0.00134 0.00042 -0.00236 -0.00684 -0.00929 -0.00795 D85 2.94964 -0.00038 -0.00401 -0.01266 -0.01655 2.93309 D86 -2.97473 0.00082 -0.00055 0.00399 0.00333 -2.97140 D87 -0.02643 0.00002 -0.00220 -0.00183 -0.00393 -0.03036 D88 -0.00452 0.00022 -0.00211 -0.00078 -0.00300 -0.00752 D89 -2.95734 0.00107 0.00051 0.01044 0.01081 -2.94653 D90 2.99153 -0.00097 -0.00202 -0.02044 -0.02252 2.96901 D91 0.03870 -0.00011 0.00059 -0.00922 -0.00871 0.03000 D92 2.46365 -0.00043 -0.00058 0.01332 0.01327 2.47693 D93 -0.26757 -0.00058 0.00944 0.01135 0.02091 -0.24667 D94 -0.48325 0.00036 0.00109 0.01920 0.02061 -0.46264 D95 3.06870 0.00021 0.01111 0.01722 0.02824 3.09694 D96 -2.46950 0.00172 0.00311 -0.00084 0.00204 -2.46746 D97 0.26888 0.00030 -0.00709 -0.00786 -0.01496 0.25392 D98 0.48220 0.00086 0.00036 -0.01228 -0.01215 0.47006 D99 -3.06261 -0.00057 -0.00984 -0.01929 -0.02914 -3.09175 Item Value Threshold Converged? Maximum Force 0.006733 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.474660 0.001800 NO RMS Displacement 0.071765 0.001200 NO Predicted change in Energy=-3.753297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:29:47 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 -2.912219 -0.240572 0.266476 2 1 0 -3.441348 -0.183904 1.253516 3 1 0 -3.640751 -0.646719 -0.483041 4 6 0 -2.492476 1.182993 -0.176868 5 1 0 -2.405520 1.177549 -1.296483 6 1 0 -3.297942 1.908233 0.094780 7 6 0 -1.168143 1.612267 0.422798 8 1 0 -0.460080 0.738171 0.356063 9 1 0 -1.300057 1.830974 1.515159 10 6 0 -0.370594 2.707591 -0.251608 11 1 0 -0.582515 3.705430 0.208659 12 1 0 -0.646065 2.770857 -1.334866 13 6 0 1.126850 2.386241 -0.134233 14 1 0 1.709785 3.332574 -0.265736 15 1 0 1.354817 2.003039 0.896303 16 6 0 1.569637 1.367635 -1.169074 17 1 0 0.681803 0.758893 -1.511947 18 1 0 1.911921 1.931486 -2.079529 19 6 0 2.686845 0.409899 -0.800452 20 1 0 2.933033 -0.145241 -1.748792 21 1 0 3.602429 0.996125 -0.519982 22 6 0 2.459416 -0.634629 0.289177 23 1 0 3.215770 -1.454144 0.143937 24 1 0 2.689082 -0.164513 1.290036 25 6 0 1.099375 -1.179729 0.329539 26 6 0 0.383615 -1.433554 -0.850778 27 6 0 0.399904 -1.187885 1.553859 28 6 0 -1.011721 -1.383143 -0.843659 29 1 0 0.901578 -1.502739 -1.791853 30 6 0 -0.990844 -1.146825 1.565685 31 1 0 0.936618 -1.071216 2.479664 32 6 0 -1.703284 -1.087618 0.347245 33 1 0 -1.539510 -1.386041 -1.781529 34 1 0 -1.502659 -0.971401 2.495693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121355 0.000000 3 H 1.121378 1.808200 0.000000 4 C 1.548960 2.194258 2.181771 0.000000 5 H 2.170403 3.070666 2.348497 1.122999 0.000000 6 H 2.189892 2.395886 2.641813 1.117381 1.807188 7 C 2.549363 3.013932 3.469489 1.515828 2.162408 8 H 2.641771 3.247092 3.569129 2.147677 2.590115 9 H 2.906816 2.951833 3.951027 2.169032 3.091010 10 C 3.926822 4.478356 4.690296 2.613879 2.752037 11 H 4.582772 4.938783 5.363997 3.187361 3.461067 12 H 4.094930 4.821197 4.623156 2.696572 2.373980 13 C 4.834749 5.422170 5.661319 3.814334 3.910166 14 H 5.866306 6.419340 6.671599 4.720974 4.758393 15 H 4.861900 5.283325 5.820611 4.077480 4.430562 16 C 4.973346 5.778079 5.628180 4.185610 3.981738 17 H 4.132640 5.053418 4.660351 3.469632 3.123021 18 H 5.787392 6.651433 6.326775 4.855829 4.452177 19 C 5.736808 6.490465 6.423057 5.273699 5.173733 20 H 6.183637 7.046140 6.713288 5.802698 5.518560 21 H 6.677467 7.358842 7.427244 6.107415 6.060636 22 C 5.386118 5.996009 6.148862 5.295488 5.428251 23 H 6.248201 6.867452 6.932309 6.296148 6.371775 24 H 5.694562 6.130570 6.591138 5.551227 5.869086 25 C 4.120543 4.739575 4.838716 4.329007 4.526035 26 C 3.678857 4.540928 4.117021 3.946185 3.846529 27 C 3.677624 3.981633 4.557270 4.120964 4.646518 28 C 2.479871 3.426281 2.753936 3.036824 2.950402 29 H 4.513849 5.465767 4.804010 4.619625 4.285584 30 C 2.490164 2.651346 3.386648 3.274056 3.949180 31 H 4.516826 4.632208 5.469015 4.888488 5.521423 32 C 1.478355 2.158447 2.153495 2.460325 2.885474 33 H 2.718594 3.778044 2.578348 3.175376 2.749042 34 H 2.736856 2.433448 3.680993 3.572637 4.451263 6 7 8 9 10 6 H 0.000000 7 C 2.175141 0.000000 8 H 3.080711 1.126877 0.000000 9 H 2.452548 1.121823 1.800912 0.000000 10 C 3.054230 1.513486 2.062980 2.180327 0.000000 11 H 3.258287 2.184067 2.973440 2.394868 1.119125 12 H 3.133761 2.168935 2.650593 3.071437 1.119524 13 C 4.456426 2.485219 2.339844 2.986418 1.536028 14 H 5.218817 3.422865 3.438877 3.805987 2.172276 15 H 4.722245 2.596582 2.277192 2.731473 2.188867 16 C 5.057955 3.176373 2.615725 3.956632 2.530163 17 H 4.443076 2.809588 2.189471 3.773658 2.548218 18 H 5.645426 3.981248 3.603123 4.821689 3.025477 19 C 6.234110 4.219356 3.368742 4.824614 3.863749 20 H 6.814732 4.962287 4.089504 5.698934 4.614560 21 H 6.987488 4.901716 4.163889 5.373373 4.334288 22 C 6.296913 4.269144 3.226842 4.660029 4.412691 23 H 7.330514 5.357176 4.285220 5.750212 5.508040 24 H 6.447432 4.334424 3.406518 4.466080 4.470712 25 C 5.378385 3.597996 2.472032 4.028312 4.196403 26 C 5.061175 3.647873 2.623866 4.369159 4.251695 27 C 5.038743 3.402782 2.425692 3.464805 4.362122 28 C 4.115900 3.255897 2.498722 3.997213 4.182783 29 H 5.729754 4.346457 3.389591 5.186248 4.660220 30 C 4.101175 2.991691 2.301761 2.994236 4.306249 31 H 5.700552 3.982687 3.119989 3.788890 4.842317 32 C 3.403204 2.753447 2.208878 3.169353 4.066731 33 H 4.179098 3.739896 3.201053 4.612448 4.523808 34 H 4.156888 3.329284 2.930465 2.975869 4.729081 11 12 13 14 15 11 H 0.000000 12 H 1.805529 0.000000 13 C 2.186267 2.175472 0.000000 14 H 2.370382 2.647376 1.119220 0.000000 15 H 2.669128 3.093734 1.122861 1.801111 0.000000 16 C 3.463408 2.627900 1.518063 2.167176 2.171560 17 H 3.638827 2.417145 2.178169 3.038687 2.792940 18 H 3.821635 2.793271 2.146465 2.300816 3.028376 19 C 4.750531 4.119225 2.604489 3.127715 2.681674 20 H 5.569413 4.635182 3.503926 3.973788 3.755317 21 H 5.038353 4.675833 2.865260 3.017571 2.841038 22 C 5.300561 4.886601 3.328763 4.075363 2.923361 23 H 6.407212 5.911959 4.380585 5.034729 3.997664 24 H 5.181620 5.160399 3.312923 3.950831 2.575572 25 C 5.167992 4.628600 3.596107 4.592149 3.242913 26 C 5.335258 4.355646 3.956851 4.981664 3.975638 27 C 5.169066 5.011030 4.019016 5.045916 3.395032 28 C 5.213940 4.198893 4.391473 5.475270 4.482656 29 H 5.773180 4.568113 4.233511 5.134441 4.440956 30 C 5.054961 4.886747 4.456109 5.541887 3.983948 31 H 5.502870 5.640660 4.338508 5.246749 3.483241 32 C 4.924292 4.339936 4.506571 5.618086 4.382421 33 H 5.549754 4.275225 4.904403 5.926287 5.199402 34 H 5.286770 5.423230 5.010448 6.038997 4.423857 16 17 18 19 20 16 C 0.000000 17 H 1.129768 0.000000 18 H 1.124284 1.791735 0.000000 19 C 1.517002 2.155972 2.133488 0.000000 20 H 2.117478 2.437538 2.337702 1.126116 0.000000 21 H 2.166006 3.093594 2.482922 1.122772 1.805763 22 C 2.631970 2.888920 3.534892 1.526451 2.148751 23 H 3.520822 3.749730 4.255152 2.155525 2.318532 24 H 3.106100 3.568326 4.043657 2.167970 3.048665 25 C 2.992666 2.706232 4.017897 2.514728 2.958366 26 C 3.058532 2.309304 3.894745 2.950545 2.994280 27 C 3.913224 3.642606 5.021771 3.650451 4.290846 28 C 3.786302 2.811220 4.589317 4.110506 4.232346 29 H 3.012175 2.289460 3.591302 2.797899 2.443658 30 C 4.511926 3.987647 5.584767 4.641917 5.233139 31 H 4.434185 4.398544 5.545600 4.002019 4.766859 32 C 4.363429 3.543281 5.298484 4.778389 5.174639 33 H 4.198169 3.099621 4.796578 4.695742 4.641584 34 H 5.323590 4.881288 6.404589 5.506769 6.194640 21 22 23 24 25 21 H 0.000000 22 C 2.149552 0.000000 23 H 2.567900 1.124620 0.000000 24 H 2.336118 1.129369 1.803910 0.000000 25 C 3.423639 1.465768 2.142167 2.116692 0.000000 26 C 4.046421 2.499345 3.001830 3.392451 1.403527 27 C 4.396235 2.479336 3.160360 2.521355 1.410066 28 C 5.201544 3.727249 4.341896 4.442258 2.423736 29 H 3.893144 2.740649 3.017470 3.805792 2.154939 30 C 5.480912 3.714312 4.451001 3.818740 2.428612 31 H 4.514236 2.703287 3.285847 2.304008 2.159005 32 C 5.765818 4.187678 4.936878 4.586269 2.804228 33 H 5.805665 4.565507 5.130764 5.367274 3.385688 34 H 6.247189 4.547546 5.294088 4.435692 3.392080 26 27 28 29 30 26 C 0.000000 27 C 2.417209 0.000000 28 C 1.396265 2.789068 0.000000 29 H 1.076426 3.397734 2.138712 0.000000 30 C 2.794754 1.391404 2.420995 3.870529 0.000000 31 H 3.395431 1.076471 3.864945 4.293402 2.134523 32 C 2.431066 2.426803 1.408491 3.396082 1.412682 33 H 2.137046 3.863341 1.076183 2.443898 3.400309 34 H 3.869171 2.133931 3.400268 4.944262 1.075938 31 32 33 34 31 H 0.000000 32 C 3.393607 0.000000 33 H 4.938430 2.155819 0.000000 34 H 2.441371 2.160923 4.297431 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9462277 0.7098754 0.5061884 Leave Link 202 at Fri May 8 10:29:47 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 Fri May 8 10:29:48 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= 444.694958436 ECS= 5.704504219 EG= 0.600665926 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.000128581 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.0081578236 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:29:48 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:29:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:29:48 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 Fri May 8 10:29:48 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.346835356772317E-01 DIIS: error= 1.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.346835356772317E-01 IErMin= 1 ErrMin= 1.19D-02 ErrMax= 1.19D-02 EMaxC= 1.00D-01 BMatC= 4.79D-03 BMatP= 4.79D-03 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-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=1.80D-03 MaxDP=3.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.161299373368138E-01 Delta-E= -0.018553598340 Rises=F Damp=F DIIS: error= 5.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.161299373368138E-01 IErMin= 2 ErrMin= 5.27D-03 ErrMax= 5.27D-03 EMaxC= 1.00D-01 BMatC= 8.34D-04 BMatP= 4.79D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.27D-02 Coeff-Com: -0.630D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.597D+00 0.160D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=2.50D-02 DE=-1.86D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.116320715521852E-01 Delta-E= -0.004497865785 Rises=F Damp=F DIIS: error= 6.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.116320715521852E-01 IErMin= 3 ErrMin= 6.66D-04 ErrMax= 6.66D-04 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 8.34D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.66D-03 Coeff-Com: 0.197D+00-0.623D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.196D+00-0.619D+00 0.142D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=4.30D-03 DE=-4.50D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.115126010445010E-01 Delta-E= -0.000119470508 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.115126010445010E-01 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 1.94D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.763D-01 0.247D+00-0.641D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.762D-01 0.247D+00-0.640D+00 0.147D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=4.78D-04 DE=-1.19D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.115095589674183E-01 Delta-E= -0.000003042077 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.115095589674183E-01 IErMin= 5 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 4.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-01-0.535D-01 0.148D+00-0.509D+00 0.140D+01 Coeff: 0.163D-01-0.535D-01 0.148D+00-0.509D+00 0.140D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=9.30D-06 MaxDP=1.30D-04 DE=-3.04D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.115093685787997E-01 Delta-E= -0.000000190389 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.115093685787997E-01 IErMin= 6 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-03-0.194D-02 0.310D-02 0.292D-01-0.324D+00 0.129D+01 Coeff: 0.646D-03-0.194D-02 0.310D-02 0.292D-01-0.324D+00 0.129D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=4.65D-05 DE=-1.90D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.115093530907870E-01 Delta-E= -0.000000015488 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.115093530907870E-01 IErMin= 7 ErrMin= 2.91D-06 ErrMax= 2.91D-06 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.497D-02-0.128D-01 0.280D-01 0.156D-01-0.489D+00 Coeff-Com: 0.146D+01 Coeff: -0.154D-02 0.497D-02-0.128D-01 0.280D-01 0.156D-01-0.489D+00 Coeff: 0.146D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=2.82D-05 DE=-1.55D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.115093495511474E-01 Delta-E= -0.000000003540 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.115093495511474E-01 IErMin= 8 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 2.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-03-0.271D-02 0.727D-02-0.214D-01 0.412D-01 0.113D+00 Coeff-Com: -0.104D+01 0.191D+01 Coeff: 0.830D-03-0.271D-02 0.727D-02-0.214D-01 0.412D-01 0.113D+00 Coeff: -0.104D+01 0.191D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.26D-05 DE=-3.54D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.115093482215798E-01 Delta-E= -0.000000001330 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.115093482215798E-01 IErMin= 9 ErrMin= 5.58D-07 ErrMax= 5.58D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 8.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-04 0.123D-03-0.343D-03 0.105D-02-0.304D-02 0.143D-01 Coeff-Com: 0.349D-01-0.486D+00 0.144D+01 Coeff: -0.374D-04 0.123D-03-0.343D-03 0.105D-02-0.304D-02 0.143D-01 Coeff: 0.349D-01-0.486D+00 0.144D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=9.09D-06 DE=-1.33D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.115093480387714E-01 Delta-E= -0.000000000183 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.115093480387714E-01 IErMin=10 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04-0.474D-04 0.121D-03-0.217D-03-0.622D-03 0.283D-02 Coeff-Com: 0.121D-01 0.885D-02-0.336D+00 0.131D+01 Coeff: 0.144D-04-0.474D-04 0.121D-03-0.217D-03-0.622D-03 0.283D-02 Coeff: 0.121D-01 0.885D-02-0.336D+00 0.131D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.10D-06 DE=-1.83D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.115093480254700E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.115093480254700E-01 IErMin=11 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-05 0.246D-04-0.639D-04 0.171D-03-0.215D-03-0.108D-02 Coeff-Com: 0.464D-02-0.878D-02 0.375D-01-0.289D+00 0.126D+01 Coeff: -0.752D-05 0.246D-04-0.639D-04 0.171D-03-0.215D-03-0.108D-02 Coeff: 0.464D-02-0.878D-02 0.375D-01-0.289D+00 0.126D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=3.60D-07 DE=-1.33D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.115093480247879E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.34D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.115093480247879E-01 IErMin=12 ErrMin= 8.34D-09 ErrMax= 8.34D-09 EMaxC= 1.00D-01 BMatC= 7.54D-15 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05-0.374D-05 0.955D-05-0.262D-04 0.313D-04 0.839D-04 Coeff-Com: -0.301D-04 0.106D-02-0.117D-01 0.800D-01-0.455D+00 0.139D+01 Coeff: 0.113D-05-0.374D-05 0.955D-05-0.262D-04 0.313D-04 0.839D-04 Coeff: -0.301D-04 0.106D-02-0.117D-01 0.800D-01-0.455D+00 0.139D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=4.91D-09 MaxDP=7.00D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.91D-09 MaxDP=7.00D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.115093480248E-01 A.U. after 13 cycles Convg = 0.4914D-08 -V/T = 1.0001 KE=-1.241923760116D+02 PE=-8.782495339775D+02 EE= 4.754452615135D+02 Leave Link 502 at Fri May 8 10:29:48 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 Fri May 8 10:29:48 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 Fri May 8 10:29:48 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 Fri May 8 10:29:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.16472226D-01 3.43596766D-01-8.21500691D-02 Cartesian Forces: Max 0.021892499 RMS 0.006404938 Leave Link 716 at Fri May 8 10:29:49 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 Fri May 8 10:29:49 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 203.1480631743 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:29:49 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 8.142D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:29:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:29:49 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= -231.061209007079 Leave Link 401 at Fri May 8 10:29:50 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:29:52 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000784 CU -0.000389 UV -0.000743 TOTAL -230.748813 ITN= 1 MaxIt= 64 E= -230.7468977024 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7493859980 DE=-2.49D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7497616843 DE=-3.76D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7498389925 DE=-7.73D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7498592589 DE=-2.03D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7498651159 DE=-5.86D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7498669512 DE=-1.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7498675667 DE=-6.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7498677885 DE=-2.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7498678752 DE=-8.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7498679124 DE=-3.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7498679297 DE=-1.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7498679384 DE=-8.69D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7498679430 ( 1) 0.9322185 ( 3)-0.1718776 ( 31)-0.1490250 ( 17)-0.1409626 ( 13) 0.1196787 ( 36) 0.1179578 ( 64)-0.1162705 ( 60)-0.0429758 ( 101)-0.0419775 ( 29)-0.0406733 ( 42)-0.0371538 ( 69)-0.0363358 ( 67) 0.0360673 ( 40)-0.0332375 ( 78) 0.0309600 ( 11)-0.0301712 ( 105) 0.0296022 ( 14)-0.0285116 ( 142)-0.0275621 ( 135) 0.0162217 ( 171) 0.0155596 ( 57) 0.0150211 ( 53) 0.0147076 ( 160)-0.0136564 ( 50)-0.0125835 ( 51)-0.0121192 ( 91) 0.0117040 ( 145) 0.0115336 ( 84) 0.0111872 ( 163) 0.0107721 ( 116)-0.0106342 ( 98) 0.0103759 ( 110) 0.0089007 ( 133) 0.0086385 ( 131) 0.0081767 ( 122) 0.0076266 ( 146) 0.0070776 ( 126)-0.0070238 ( 93) 0.0069650 ( 82) 0.0064873 ( 121)-0.0064447 ( 55) 0.0057388 ( 175)-0.0055472 ( 46) 0.0054718 ( 62) 0.0040136 ( 128) 0.0040081 ( 73)-0.0038495 ( 119) 0.0036152 ( 41) 0.0032877 ( 12) 0.0029835 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195467D+01 2 0.138497D-05 0.189417D+01 3 0.322434D-06 -0.324518D-06 0.187907D+01 4 -0.175303D-05 0.264938D-05 0.154529D-07 0.122263D+00 5 -0.706195D-06 -0.247347D-06 0.539477D-06 0.302440D-06 0.106708D+00 6 0.452031D-07 0.747133D-06 0.105586D-05 0.374367D-06 0.178500D-05 6 6 0.431215D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:30:16 2009, MaxMem= 157286400 cpu: 24.3 (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 Fri May 8 10:30:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 436037 TIMES. Leave Link 702 at Fri May 8 10:30:19 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= 877993 KCalc= 0 KAssym= 606866 1 0 177464 412494 46286 765 2 0 72512 266812 46798 1020 3 0 3068 18605 4881 135 4 0 99240 175734 30118 780 5 0 24132 59334 13238 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:30:27 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.20661737D-02 2.90223390D-01-2.83816382D-02 Cartesian Forces: Max 0.023337935 RMS 0.005136131 Leave Link 716 at Fri May 8 10:30:27 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:30:27 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= 85.974725444 ECS= 2.318418658 EG= 0.204205633 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.497349735 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 119.7817715698 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:30:27 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 Fri May 8 10:30:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:30:27 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. Leave Link 401 at Fri May 8 10:30:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.644601160610989E-01 DIIS: error= 5.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.644601160610989E-01 IErMin= 1 ErrMin= 5.01D-03 ErrMax= 5.01D-03 EMaxC= 1.00D-01 BMatC= 6.62D-04 BMatP= 6.62D-04 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.91D-03 MaxDP=1.16D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.614717268547480E-01 Delta-E= -0.002988389206 Rises=F Damp=F DIIS: error= 2.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.614717268547480E-01 IErMin= 2 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 6.62D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: -0.763D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.746D+00 0.175D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=1.03D-02 DE=-2.99D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.605385487084078E-01 Delta-E= -0.000933178146 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.605385487084078E-01 IErMin= 3 ErrMin= 3.28D-04 ErrMax= 3.28D-04 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: 0.285D+00-0.762D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.284D+00-0.760D+00 0.148D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=1.83D-03 DE=-9.33D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.605150409651287E-01 Delta-E= -0.000023507743 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.605150409651287E-01 IErMin= 4 ErrMin= 3.91D-05 ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 3.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D+00 0.329D+00-0.711D+00 0.150D+01 Coeff: -0.121D+00 0.329D+00-0.711D+00 0.150D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=3.98D-05 MaxDP=1.95D-04 DE=-2.35D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.605144773300452E-01 Delta-E= -0.000000563635 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.605144773300452E-01 IErMin= 5 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 9.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-01-0.723D-01 0.160D+00-0.471D+00 0.136D+01 Coeff: 0.265D-01-0.723D-01 0.160D+00-0.471D+00 0.136D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=9.86D-06 MaxDP=6.58D-05 DE=-5.64D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.605144431436884E-01 Delta-E= -0.000000034186 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.605144431436884E-01 IErMin= 6 ErrMin= 4.29D-06 ErrMax= 4.29D-06 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 4.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-02 0.190D-01-0.429D-01 0.156D+00-0.680D+00 0.156D+01 Coeff: -0.700D-02 0.190D-01-0.429D-01 0.156D+00-0.680D+00 0.156D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=4.08D-05 DE=-3.42D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.605144357674305E-01 Delta-E= -0.000000007376 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.605144357674305E-01 IErMin= 7 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 5.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.575D-03 0.241D-02-0.338D-01 0.281D+00-0.127D+01 Coeff-Com: 0.202D+01 Coeff: 0.198D-03-0.575D-03 0.241D-02-0.338D-01 0.281D+00-0.127D+01 Coeff: 0.202D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=3.36D-05 DE=-7.38D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.605144332401721E-01 Delta-E= -0.000000002527 Rises=F Damp=F DIIS: error= 6.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.605144332401721E-01 IErMin= 8 ErrMin= 6.39D-07 ErrMax= 6.39D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.284D-02 0.572D-02-0.544D-02-0.425D-01 0.425D+00 Coeff-Com: -0.106D+01 0.168D+01 Coeff: 0.104D-02-0.284D-02 0.572D-02-0.544D-02-0.425D-01 0.425D+00 Coeff: -0.106D+01 0.168D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.06D-05 DE=-2.53D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.605144330167491E-01 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.605144330167491E-01 IErMin= 9 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.901D-03-0.180D-02 0.127D-02 0.142D-01-0.138D+00 Coeff-Com: 0.363D+00-0.742D+00 0.150D+01 Coeff: -0.331D-03 0.901D-03-0.180D-02 0.127D-02 0.142D-01-0.138D+00 Coeff: 0.363D+00-0.742D+00 0.150D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=1.80D-06 DE=-2.23D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.605144330070004E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.605144330070004E-01 IErMin=10 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 7.70D-14 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.346D-03 0.697D-03-0.580D-03-0.466D-02 0.482D-01 Coeff-Com: -0.129D+00 0.272D+00-0.699D+00 0.151D+01 Coeff: 0.127D-03-0.346D-03 0.697D-03-0.580D-03-0.466D-02 0.482D-01 Coeff: -0.129D+00 0.272D+00-0.699D+00 0.151D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=3.39D-07 DE=-9.75D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.605144330065315E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.66D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.605144330065315E-01 IErMin=11 ErrMin= 8.66D-09 ErrMax= 8.66D-09 EMaxC= 1.00D-01 BMatC= 5.39D-15 BMatP= 7.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-04 0.121D-03-0.244D-03 0.212D-03 0.152D-02-0.161D-01 Coeff-Com: 0.438D-01-0.944D-01 0.256D+00-0.735D+00 0.154D+01 Coeff: -0.443D-04 0.121D-03-0.244D-03 0.212D-03 0.152D-02-0.161D-01 Coeff: 0.438D-01-0.944D-01 0.256D+00-0.735D+00 0.154D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.31D-07 DE=-4.69D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.605144330064036E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.12D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.605144330064036E-01 IErMin=12 ErrMin= 3.12D-09 ErrMax= 3.12D-09 EMaxC= 1.00D-01 BMatC= 4.11D-16 BMatP= 5.39D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.278D-04 0.562D-04-0.426D-04-0.403D-03 0.404D-02 Coeff-Com: -0.110D-01 0.248D-01-0.719D-01 0.238D+00-0.707D+00 0.152D+01 Coeff: 0.102D-04-0.278D-04 0.562D-04-0.426D-04-0.403D-03 0.404D-02 Coeff: -0.110D-01 0.248D-01-0.719D-01 0.238D+00-0.707D+00 0.152D+01 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=4.31D-09 MaxDP=4.55D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.31D-09 MaxDP=4.55D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.605144330064E-01 A.U. after 13 cycles Convg = 0.4308D-08 -V/T = 1.0012 KE=-4.957926125953D+01 PE=-1.690796159748D+02 EE= 9.893762009756D+01 Leave Link 502 at Fri May 8 10:30:28 2009, MaxMem= 157286400 cpu: 0.0 (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 Fri May 8 10:30:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:30:28 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 Fri May 8 10:30:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.26677113D-02 3.41860418D-01-3.34839420D-02 Cartesian Forces: Max 0.045689811 RMS 0.009579024 Leave Link 716 at Fri May 8 10:30:28 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: 0.060514433006 ONIOM: gridpoint 2 method: high system: model energy: -230.749867942977 ONIOM: gridpoint 3 method: low system: real energy: 0.011509348025 ONIOM: extrapolated energy = -230.798873027959 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.25870689D-01 2.91959738D-01-7.70477654D-02 ONIOM: Dipole moment (Debye): X= 0.3199 Y= 0.7421 Z= -0.1958 Tot= 0.8315 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:30:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.25870689D-01 2.91959738D-01-7.70477654D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773072 0.000162806 -0.000888260 2 1 0.001260065 -0.000279936 -0.000195703 3 1 -0.000364298 0.000384113 0.000245883 4 6 0.001438531 -0.002400190 -0.001914997 5 1 0.000208843 0.000591344 0.000497654 6 1 -0.000905445 -0.000387044 0.000908526 7 6 0.002778504 -0.003958699 0.003954009 8 1 -0.001637374 -0.000286254 0.003004361 9 1 -0.001464640 0.002380941 -0.001706053 10 6 0.001605334 -0.000603312 -0.002537614 11 1 0.000442634 -0.000705245 0.000622957 12 1 -0.000384888 0.001144822 -0.000916613 13 6 -0.001459160 -0.000185058 0.000737819 14 1 0.000697311 0.000668788 -0.000499507 15 1 -0.000898602 0.000614805 -0.000710290 16 6 -0.003489056 -0.001266039 -0.002224612 17 1 0.001404779 0.003229077 0.002326562 18 1 0.000784812 0.000868308 -0.000689616 19 6 0.001530406 0.000641730 -0.000167315 20 1 0.001126877 -0.000484025 -0.000009013 21 1 -0.000884321 0.000682767 0.000773910 22 6 0.006205506 0.001471334 0.000775652 23 1 -0.000274413 -0.000486785 -0.000451787 24 1 0.000607593 -0.000325769 -0.001909069 25 6 -0.006181886 -0.001066433 0.002384438 26 6 -0.000875042 -0.001849677 -0.000415297 27 6 0.002899833 -0.000938856 -0.000527481 28 6 -0.000893521 0.000753569 -0.000154638 29 1 0.000414012 -0.000628929 0.000279450 30 6 -0.003629796 -0.000544590 -0.000312282 31 1 0.000045389 -0.000121478 -0.000311204 32 6 0.001320347 0.003298931 -0.000174088 33 1 -0.000254775 -0.000155921 0.000356809 34 1 -0.000400488 -0.000219094 -0.000152591 ------------------------------------------------------------------- Cartesian Forces: Max 0.006205506 RMS 0.001643439 Leave Link 716 at Fri May 8 10:30:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007640735 RMS 0.001035079 Search for a local minimum. Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10351D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.98D-03 DEPred=-3.75D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 3.7025D+00 1.8735D+00 Trust test= 1.06D+00 RLast= 6.24D-01 DXMaxT set to 2.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00278 0.00301 0.00361 0.00535 Eigenvalues --- 0.00817 0.01717 0.01772 0.01969 0.02013 Eigenvalues --- 0.02170 0.02332 0.02443 0.02611 0.02712 Eigenvalues --- 0.02820 0.03078 0.03212 0.03262 0.03497 Eigenvalues --- 0.03979 0.04231 0.04583 0.04605 0.04714 Eigenvalues --- 0.04935 0.05000 0.05153 0.05653 0.05940 Eigenvalues --- 0.06524 0.07678 0.08030 0.08140 0.08262 Eigenvalues --- 0.08615 0.09092 0.09253 0.09473 0.09817 Eigenvalues --- 0.10339 0.11251 0.11878 0.12445 0.12712 Eigenvalues --- 0.13183 0.13844 0.14940 0.15610 0.15661 Eigenvalues --- 0.15802 0.15855 0.16899 0.20734 0.21158 Eigenvalues --- 0.21908 0.22005 0.22702 0.22768 0.23659 Eigenvalues --- 0.25499 0.26392 0.27372 0.27710 0.27950 Eigenvalues --- 0.28699 0.29764 0.31056 0.35530 0.36853 Eigenvalues --- 0.37132 0.37214 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 0.37236 0.38780 0.40107 0.42562 Eigenvalues --- 0.44892 0.46762 0.50493 0.52298 0.55644 Eigenvalues --- 0.754001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65988113D-03 EMin= 1.76918015D-03 Quartic linear search produced a step of 0.44272. Iteration 1 RMS(Cart)= 0.08361658 RMS(Int)= 0.00645929 Iteration 2 RMS(Cart)= 0.00798507 RMS(Int)= 0.00098729 Iteration 3 RMS(Cart)= 0.00005079 RMS(Int)= 0.00098681 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00098681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11905 -0.00078 0.00179 -0.00475 -0.00297 2.11609 R2 2.11910 -0.00007 0.00402 -0.00170 0.00232 2.12142 R3 2.92711 -0.00203 0.00266 -0.01597 -0.01219 2.91492 R4 2.79369 -0.00151 -0.00090 -0.01131 -0.01287 2.78081 R5 2.12216 -0.00048 0.00312 -0.00328 -0.00016 2.12200 R6 2.11154 0.00062 0.00434 0.00058 0.00492 2.11646 R7 2.86450 0.00058 0.00086 0.00374 0.00601 2.87051 R8 2.12949 -0.00098 0.00115 -0.00270 -0.00155 2.12794 R9 2.11994 -0.00102 0.00140 -0.00550 -0.00410 2.11584 R10 2.86007 0.00310 -0.00137 0.00320 0.00311 2.86319 R11 2.11484 -0.00046 0.00386 -0.00302 0.00084 2.11568 R12 2.11559 0.00105 0.00518 0.00152 0.00669 2.12229 R13 2.90267 -0.00205 -0.00151 -0.01866 -0.01898 2.88369 R14 2.11502 0.00099 0.00393 0.00140 0.00533 2.12035 R15 2.12190 -0.00104 0.00309 -0.00527 -0.00218 2.11972 R16 2.86872 -0.00066 -0.00474 -0.01023 -0.01513 2.85360 R17 2.13495 -0.00355 0.00191 -0.01031 -0.00839 2.12656 R18 2.12459 0.00123 0.00310 0.00187 0.00497 2.12956 R19 2.86672 0.00218 -0.00532 0.00671 0.00192 2.86864 R20 2.12805 0.00049 0.00405 -0.00022 0.00383 2.13188 R21 2.12173 -0.00017 0.00498 -0.00179 0.00319 2.12492 R22 2.88457 0.00166 0.00340 0.00003 0.00268 2.88726 R23 2.12522 0.00023 0.00448 -0.00076 0.00372 2.12894 R24 2.13420 -0.00170 0.00129 -0.00746 -0.00617 2.12803 R25 2.76990 0.00764 -0.01210 0.02403 0.01035 2.78025 R26 2.65228 0.00073 -0.00120 0.00106 -0.00074 2.65154 R27 2.66464 -0.00031 -0.00111 -0.00291 -0.00432 2.66032 R28 2.63856 -0.00009 -0.00077 -0.00108 -0.00268 2.63588 R29 2.03415 0.00000 0.00061 -0.00022 0.00040 2.03455 R30 2.62937 0.00337 0.00352 0.00266 0.00568 2.63505 R31 2.03424 -0.00026 0.00062 -0.00098 -0.00036 2.03387 R32 2.66166 -0.00089 0.00005 -0.00389 -0.00408 2.65758 R33 2.03369 -0.00019 0.00050 -0.00062 -0.00013 2.03357 R34 2.66958 -0.00091 0.00344 -0.00592 -0.00270 2.66689 R35 2.03323 0.00002 0.00104 -0.00016 0.00088 2.03411 A1 1.87557 -0.00006 -0.00232 0.00274 0.00101 1.87657 A2 1.91066 0.00040 0.00442 0.00536 0.00808 1.91874 A3 1.94629 0.00052 0.00103 0.00028 0.00026 1.94655 A4 1.89400 0.00045 -0.00071 0.00106 -0.00052 1.89348 A5 1.93936 0.00013 -0.00500 0.00153 -0.00505 1.93431 A6 1.89718 -0.00141 0.00269 -0.01065 -0.00356 1.89362 A7 1.87747 -0.00056 0.00465 0.00185 0.00554 1.88301 A8 1.90878 -0.00040 -0.00497 -0.01029 -0.01715 1.89163 A9 1.96469 0.00121 0.01154 0.01149 0.02730 1.99199 A10 1.87690 0.00034 -0.00224 0.00000 -0.00156 1.87534 A11 1.90512 0.00025 0.00074 0.00469 0.00393 1.90905 A12 1.92816 -0.00086 -0.00966 -0.00786 -0.01892 1.90924 A13 1.88164 0.00009 0.01999 0.02498 0.04621 1.92786 A14 1.91526 0.00068 0.00234 -0.00270 -0.00193 1.91333 A15 2.08181 -0.00258 -0.01827 -0.03997 -0.05942 2.02239 A16 1.85748 -0.00037 -0.00257 0.00477 0.00167 1.85915 A17 1.77610 0.00232 -0.00892 0.02950 0.02287 1.79897 A18 1.93346 0.00015 0.00870 -0.00771 -0.00059 1.93287 A19 1.94145 -0.00121 0.00571 -0.01099 -0.00738 1.93408 A20 1.92026 0.00093 -0.00783 0.00779 -0.00152 1.91874 A21 1.90527 0.00079 0.00829 0.01226 0.02664 1.93191 A22 1.87651 0.00007 -0.00395 -0.00103 -0.00404 1.87247 A23 1.91741 0.00001 -0.00103 -0.00482 -0.00850 1.90891 A24 1.90249 -0.00060 -0.00143 -0.00339 -0.00608 1.89640 A25 1.89852 0.00148 -0.01179 -0.00130 -0.01474 1.88378 A26 1.91713 -0.00056 0.01099 0.00522 0.01600 1.93313 A27 1.95265 -0.00202 0.00509 -0.02010 -0.01218 1.94047 A28 1.86570 -0.00019 -0.00227 0.00586 0.00421 1.86991 A29 1.91275 -0.00034 -0.00024 -0.00202 -0.00361 1.90914 A30 1.91498 0.00172 -0.00209 0.01337 0.01047 1.92545 A31 1.91687 -0.00194 -0.00267 -0.02322 -0.02664 1.89023 A32 1.88002 -0.00054 -0.00410 -0.00662 -0.01074 1.86928 A33 2.06324 0.00141 0.00474 0.00871 0.01342 2.07666 A34 1.83766 0.00059 0.00364 0.00868 0.01245 1.85012 A35 1.88843 0.00069 0.01236 0.02078 0.03385 1.92228 A36 1.86418 -0.00022 -0.01427 -0.00789 -0.02266 1.84152 A37 1.84169 0.00065 -0.00444 0.00610 0.00118 1.84287 A38 1.90882 -0.00045 -0.00773 -0.00925 -0.01731 1.89151 A39 2.08949 -0.00002 0.01153 0.01099 0.02342 2.11290 A40 1.86448 0.00011 -0.00346 -0.00041 -0.00383 1.86065 A41 1.87170 -0.00058 -0.00465 -0.00538 -0.01013 1.86157 A42 1.87598 0.00031 0.00715 -0.00279 0.00402 1.88000 A43 1.88205 0.00042 0.00067 0.00170 0.00252 1.88457 A44 1.89385 -0.00119 0.01278 -0.00802 0.00558 1.89943 A45 1.99586 0.00034 -0.00960 0.00177 -0.00979 1.98607 A46 1.85565 0.00013 -0.00113 -0.00161 -0.00303 1.85262 A47 1.93541 -0.00025 -0.00431 0.00151 -0.00209 1.93333 A48 1.89556 0.00051 0.00269 0.00414 0.00729 1.90285 A49 2.11447 -0.00082 -0.00929 -0.00285 -0.01328 2.10119 A50 2.07869 0.00126 0.00268 0.00563 0.00864 2.08733 A51 2.06709 -0.00042 0.00600 0.00046 0.00713 2.07422 A52 2.09303 0.00022 -0.00161 -0.00368 -0.00588 2.08715 A53 2.09607 -0.00053 0.00043 -0.00162 -0.00094 2.09513 A54 2.08019 0.00026 0.00032 0.00409 0.00459 2.08478 A55 2.09790 -0.00027 -0.00300 -0.00307 -0.00653 2.09137 A56 2.09300 -0.00004 0.00106 0.00044 0.00169 2.09469 A57 2.08041 0.00026 0.00075 0.00176 0.00262 2.08304 A58 2.09735 0.00027 -0.00004 -0.00380 -0.00401 2.09334 A59 2.07780 0.00023 -0.00029 0.00560 0.00540 2.08320 A60 2.09049 -0.00045 -0.00022 0.00083 0.00064 2.09114 A61 2.09207 -0.00051 -0.00126 -0.00464 -0.00625 2.08582 A62 2.08016 0.00063 -0.00046 0.00477 0.00448 2.08464 A63 2.09299 -0.00015 0.00065 -0.00077 -0.00004 2.09295 A64 2.06637 -0.00126 -0.01104 0.00020 -0.01087 2.05550 A65 2.07550 0.00109 0.00626 0.00491 0.01070 2.08620 A66 2.06332 0.00043 0.00289 0.00576 0.00902 2.07234 D1 -2.70293 -0.00061 -0.01332 -0.07603 -0.08845 -2.79138 D2 -0.66946 -0.00072 -0.01602 -0.08045 -0.09631 -0.76577 D3 1.48083 -0.00128 -0.02394 -0.09009 -0.11454 1.36630 D4 -0.66078 -0.00020 -0.01405 -0.06916 -0.08302 -0.74380 D5 1.37269 -0.00031 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0.05017 -2.78064 D42 -0.69966 0.00026 0.01462 0.05178 0.06640 -0.63326 D43 -0.40312 0.00113 0.01890 -0.00176 0.01602 -0.38710 D44 1.58957 0.00054 0.01959 -0.00698 0.01175 1.60132 D45 -2.58072 0.00078 0.00046 -0.01684 -0.01792 -2.59863 D46 -2.51040 0.00082 0.03058 0.01437 0.04454 -2.46586 D47 -0.51771 0.00022 0.03127 0.00915 0.04027 -0.47744 D48 1.59519 0.00046 0.01214 -0.00071 0.01060 1.60579 D49 1.72926 0.00025 0.03470 0.00065 0.03542 1.76468 D50 -2.56124 -0.00034 0.03539 -0.00456 0.03116 -2.53008 D51 -0.44834 -0.00010 0.01626 -0.01443 0.00149 -0.44685 D52 -3.01360 -0.00019 0.03206 0.03957 0.07195 -2.94165 D53 -1.01367 0.00005 0.02191 0.03793 0.06017 -0.95350 D54 1.16044 0.00005 0.03418 0.03435 0.06871 1.22915 D55 1.07808 0.00076 0.02145 0.04620 0.06715 1.14523 D56 3.07801 0.00100 0.01130 0.04455 0.05538 3.13338 D57 -1.03107 0.00100 0.02358 0.04098 0.06392 -0.96715 D58 -0.89260 -0.00013 0.01811 0.03033 0.04838 -0.84422 D59 1.10733 0.00012 0.00796 0.02868 0.03660 1.14393 D60 -3.00175 0.00012 0.02024 0.02510 0.04515 -2.95660 D61 2.77617 0.00001 -0.03312 -0.03408 -0.06771 2.70846 D62 -1.50387 -0.00022 -0.02774 -0.03917 -0.06708 -1.57096 D63 0.61484 -0.00021 -0.02117 -0.03855 -0.06020 0.55463 D64 0.68205 -0.00036 -0.03128 -0.04531 -0.07689 0.60515 D65 2.68519 -0.00059 -0.02591 -0.05040 -0.07627 2.60892 D66 -1.47928 -0.00058 -0.01933 -0.04978 -0.06939 -1.54867 D67 -1.31729 -0.00035 -0.02854 -0.04087 -0.06947 -1.38676 D68 0.68586 -0.00058 -0.02317 -0.04596 -0.06885 0.61701 D69 2.80457 -0.00057 -0.01659 -0.04534 -0.06197 2.74259 D70 0.66424 0.00092 -0.00075 0.06104 0.05984 0.72408 D71 -2.24529 0.00092 0.00154 0.04482 0.04612 -2.19916 D72 -1.46822 0.00032 0.00911 0.05632 0.06525 -1.40297 D73 1.90544 0.00031 0.01140 0.04010 0.05153 1.95697 D74 2.78200 0.00000 0.01131 0.05496 0.06577 2.84777 D75 -0.12752 -0.00001 0.01360 0.03874 0.05205 -0.07547 D76 -2.65583 0.00074 -0.00031 0.01854 0.01874 -2.63710 D77 0.30598 0.00046 -0.00596 0.01119 0.00552 0.31150 D78 0.25519 0.00096 -0.00297 0.03533 0.03258 0.28776 D79 -3.06618 0.00069 -0.00863 0.02797 0.01936 -3.04682 D80 2.66798 -0.00065 0.00180 -0.00689 -0.00534 2.66264 D81 -0.30736 -0.00034 0.01053 -0.00103 0.00917 -0.29819 D82 -0.24786 -0.00060 0.00601 -0.02220 -0.01611 -0.26397 D83 3.05998 -0.00028 0.01474 -0.01634 -0.00160 3.05838 D84 -0.00795 -0.00051 -0.00411 -0.02232 -0.02659 -0.03453 D85 2.93309 -0.00025 -0.00733 -0.00732 -0.01465 2.91844 D86 -2.97140 -0.00016 0.00148 -0.01445 -0.01289 -2.98428 D87 -0.03036 0.00011 -0.00174 0.00055 -0.00095 -0.03131 D88 -0.00752 -0.00001 -0.00133 -0.00387 -0.00551 -0.01303 D89 -2.94653 0.00022 0.00478 -0.00021 0.00434 -2.94219 D90 2.96901 -0.00035 -0.00997 -0.00981 -0.02000 2.94901 D91 0.03000 -0.00012 -0.00386 -0.00615 -0.01015 0.01985 D92 2.47693 0.00053 0.00588 0.02393 0.03022 2.50714 D93 -0.24667 -0.00038 0.00926 -0.00486 0.00452 -0.24215 D94 -0.46264 0.00019 0.00912 0.00828 0.01768 -0.44497 D95 3.09694 -0.00072 0.01250 -0.02051 -0.00802 3.08893 D96 -2.46746 0.00021 0.00090 -0.00984 -0.00940 -2.47686 D97 0.25392 0.00055 -0.00662 0.01796 0.01151 0.26543 D98 0.47006 0.00008 -0.00538 -0.01288 -0.01877 0.45128 D99 -3.09175 0.00041 -0.01290 0.01492 0.00213 -3.08962 Item Value Threshold Converged? Maximum Force 0.007641 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.653952 0.001800 NO RMS Displacement 0.084371 0.001200 NO Predicted change in Energy=-3.228507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:30:28 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 -2.879301 -0.236143 0.258785 2 1 0 -3.410460 -0.181986 1.243091 3 1 0 -3.605542 -0.641374 -0.495276 4 6 0 -2.450231 1.177221 -0.185772 5 1 0 -2.268641 1.150085 -1.293573 6 1 0 -3.303313 1.879352 -0.002389 7 6 0 -1.208064 1.698662 0.516014 8 1 0 -0.479905 0.860122 0.702119 9 1 0 -1.487094 2.106881 1.520564 10 6 0 -0.382258 2.703517 -0.261123 11 1 0 -0.577260 3.744455 0.101996 12 1 0 -0.663145 2.671158 -1.348015 13 6 0 1.106211 2.392952 -0.132162 14 1 0 1.674171 3.344515 -0.307999 15 1 0 1.351950 2.048491 0.906677 16 6 0 1.537204 1.357788 -1.143575 17 1 0 0.628523 0.775653 -1.462601 18 1 0 1.886815 1.914329 -2.058981 19 6 0 2.667801 0.408933 -0.788892 20 1 0 2.944507 -0.106880 -1.753297 21 1 0 3.560908 1.020125 -0.483589 22 6 0 2.476758 -0.689244 0.256047 23 1 0 3.215897 -1.510603 0.036402 24 1 0 2.754418 -0.280399 1.267905 25 6 0 1.106561 -1.221991 0.313536 26 6 0 0.389485 -1.465408 -0.867709 27 6 0 0.418570 -1.240032 1.541620 28 6 0 -1.002473 -1.376110 -0.859130 29 1 0 0.909142 -1.543006 -1.807433 30 6 0 -0.974440 -1.179551 1.557146 31 1 0 0.961584 -1.132251 2.464602 32 6 0 -1.679731 -1.084744 0.338451 33 1 0 -1.535681 -1.356769 -1.793657 34 1 0 -1.486215 -1.007663 2.488377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119786 0.000000 3 H 1.122607 1.808595 0.000000 4 C 1.542507 2.193429 2.176653 0.000000 5 H 2.168951 3.084287 2.373585 1.122913 0.000000 6 H 2.173319 2.410770 2.586182 1.119985 1.808185 7 C 2.569567 2.985971 3.499483 1.519009 2.168033 8 H 2.674966 3.157022 3.668494 2.184282 2.695633 9 H 3.003347 3.002539 4.013021 2.168753 3.073376 10 C 3.891931 4.445086 4.651094 2.571336 2.652836 11 H 4.600993 4.974541 5.363089 3.190850 3.396930 12 H 3.993188 4.733074 4.511953 2.603139 2.212293 13 C 4.790541 5.377912 5.616013 3.758877 3.779314 14 H 5.820350 6.379307 6.617987 4.660773 4.618727 15 H 4.852093 5.269606 5.811847 4.050820 4.330925 16 C 4.900280 5.704950 5.555607 4.104830 3.814458 17 H 4.036302 4.954919 4.568478 3.357123 2.926146 18 H 5.719478 6.584780 6.256418 4.781445 4.293918 19 C 5.681909 6.436100 6.367431 5.210400 5.017217 20 H 6.162948 7.026349 6.691146 5.762747 5.382213 21 H 6.603455 7.281926 7.356542 6.020562 5.886985 22 C 5.375191 5.990901 6.128715 5.287165 5.320081 23 H 6.230983 6.865124 6.897120 6.275250 6.239251 24 H 5.723555 6.165713 6.609705 5.596982 5.817093 25 C 4.106336 4.727490 4.816140 4.319294 4.427362 26 C 3.669475 4.532354 4.096093 3.938593 3.753372 27 C 3.678235 3.983723 4.549814 4.130014 4.579528 28 C 2.464091 3.412281 2.729138 3.011464 2.858948 29 H 4.508819 5.460497 4.787177 4.616795 4.197034 30 C 2.490834 2.651029 3.380054 3.281782 3.902404 31 H 4.518964 4.637872 5.464474 4.898839 5.455940 32 C 1.471543 2.151457 2.144860 2.446418 2.829271 33 H 2.696968 3.757226 2.545959 3.137324 2.659255 34 H 2.739893 2.436226 3.678030 3.585264 4.423936 6 7 8 9 10 6 H 0.000000 7 C 2.165977 0.000000 8 H 3.083308 1.126055 0.000000 9 H 2.381135 1.119652 1.799636 0.000000 10 C 3.046104 1.515134 2.082181 2.179690 0.000000 11 H 3.304674 2.180503 2.947712 2.349847 1.119569 12 H 3.067271 2.171932 2.741620 3.037441 1.123066 13 C 4.441230 2.501607 2.358253 3.088458 1.525982 14 H 5.197639 3.419811 3.439854 3.856032 2.154525 15 H 4.746207 2.613172 2.193117 2.905243 2.190958 16 C 5.000494 3.225977 2.779027 4.099410 2.504804 17 H 4.337016 2.853054 2.433467 3.891950 2.486340 18 H 5.582851 4.031797 3.786343 4.922751 3.000634 19 C 6.199590 4.288183 3.512085 5.047749 3.853118 20 H 6.785724 5.064939 4.323281 5.937844 4.603508 21 H 6.934504 4.919625 4.214223 5.538952 4.293234 22 C 6.330378 4.398589 3.367695 5.012927 4.466796 23 H 7.348020 5.486424 4.440999 6.116131 5.549239 24 H 6.555477 4.492581 3.475881 4.873743 4.591342 25 C 5.400475 3.732118 2.646331 4.389232 4.237503 26 C 5.056971 3.805023 2.937395 4.688993 4.282928 27 C 5.095776 3.511941 2.433653 3.851471 4.409398 28 C 4.077487 3.374539 2.776924 4.246061 4.169608 29 H 5.719746 4.515460 3.741968 5.489917 4.700185 30 C 4.148817 3.069633 2.266252 3.326377 4.328394 31 H 5.774525 4.064287 3.025522 4.168837 4.893731 32 C 3.396771 2.828666 2.313944 3.408955 4.048931 33 H 4.099469 3.844162 3.501167 4.794090 4.490542 34 H 4.223815 3.360325 2.773445 3.261449 4.748824 11 12 13 14 15 11 H 0.000000 12 H 1.806067 0.000000 13 C 2.171512 2.164791 0.000000 14 H 2.323142 2.645391 1.122039 0.000000 15 H 2.691776 3.087387 1.121708 1.805255 0.000000 16 C 3.423242 2.570656 1.510058 2.159637 2.171388 17 H 3.565903 2.296622 2.148001 3.004253 2.785128 18 H 3.753778 2.753282 2.133320 2.270812 3.016489 19 C 4.738123 4.065155 2.608867 3.136272 2.700846 20 H 5.538749 4.571313 3.500939 3.951553 3.775887 21 H 4.988919 4.616900 2.834376 2.998899 2.805329 22 C 5.385948 4.870760 3.395443 4.151326 3.030462 23 H 6.481356 5.869472 4.440375 5.105655 4.110818 24 H 5.353398 5.218665 3.438543 4.097610 2.742468 25 C 5.248389 4.587943 3.642315 4.643433 3.332879 26 C 5.386799 4.295335 3.992702 5.009896 4.052440 27 C 5.282926 4.981717 4.058691 5.100559 3.476886 28 C 5.227309 4.090786 4.379596 5.454583 4.515448 29 H 5.814856 4.521319 4.282188 5.169278 4.523419 30 C 5.149859 4.833717 4.466055 5.564269 4.031805 31 H 5.633134 5.625096 4.380771 5.313806 3.563233 32 C 4.959084 4.240803 4.480772 5.593290 4.396718 33 H 5.525809 4.145372 4.878583 5.883231 5.217856 34 H 5.394779 5.378575 5.015185 6.062114 4.460609 16 17 18 19 20 16 C 0.000000 17 H 1.125326 0.000000 18 H 1.126913 1.798763 0.000000 19 C 1.518017 2.178766 2.118792 0.000000 20 H 2.120735 2.495426 2.301617 1.128143 0.000000 21 H 2.155220 3.101147 2.466586 1.124458 1.806170 22 C 2.651800 2.918158 3.533550 1.527870 2.143688 23 H 3.526758 3.764104 4.229331 2.160125 2.290658 24 H 3.159194 3.618057 4.078938 2.170967 3.032145 25 C 2.993975 2.715468 4.009256 2.512515 2.982167 26 C 3.060032 2.330964 3.883780 2.951285 3.026219 27 C 3.900037 3.623867 5.007001 3.634475 4.303588 28 C 3.742334 2.766661 4.540332 4.081938 4.241360 29 H 3.041344 2.360897 3.601706 2.817866 2.491606 30 C 4.476644 3.938424 5.552949 4.614444 5.240974 31 H 4.421603 4.378807 5.531772 3.983923 4.772215 32 C 4.302445 3.468847 5.240455 4.733181 5.168675 33 H 4.151392 3.056241 4.741726 4.668674 4.651445 34 H 5.284648 4.823128 6.371329 5.477507 6.199557 21 22 23 24 25 21 H 0.000000 22 C 2.155083 0.000000 23 H 2.606532 1.126589 0.000000 24 H 2.325837 1.126103 1.800824 0.000000 25 C 3.418525 1.471245 2.146951 2.124347 0.000000 26 C 4.047634 2.494387 2.967838 3.399706 1.403136 27 C 4.368532 2.488414 3.188092 2.540080 1.407781 28 C 5.167922 3.717586 4.314477 4.454109 2.418041 29 H 3.918426 2.728420 2.953286 3.802227 2.154190 30 C 5.438065 3.720756 4.470032 3.846625 2.424651 31 H 4.481187 2.714723 3.334851 2.317755 2.157812 32 C 5.707059 4.176076 4.923390 4.601363 2.789782 33 H 5.774178 4.554838 5.094142 5.379284 3.382289 34 H 6.198222 4.559588 5.326818 4.472297 3.390923 26 27 28 29 30 26 C 0.000000 27 C 2.420022 0.000000 28 C 1.394846 2.793112 0.000000 29 H 1.076636 3.398324 2.140421 0.000000 30 C 2.796772 1.394409 2.424419 3.873031 0.000000 31 H 3.397438 1.076279 3.868356 4.292056 2.138668 32 C 2.425157 2.423757 1.406333 3.393683 1.411256 33 H 2.139030 3.867402 1.076117 2.451945 3.402099 34 H 3.871834 2.139755 3.402288 4.947556 1.076406 31 32 33 34 31 H 0.000000 32 C 3.391065 0.000000 33 H 4.941610 2.154213 0.000000 34 H 2.451083 2.159994 4.296527 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9257169 0.7182760 0.5051256 Leave Link 202 at Fri May 8 10:30:28 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 Fri May 8 10:30:28 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= 443.844991695 ECS= 5.710381652 EG= 0.601827839 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.157201186 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.1652304288 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:30:29 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:30:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:30:29 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 Fri May 8 10:30:29 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.404189886525046E-01 DIIS: error= 1.65D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.404189886525046E-01 IErMin= 1 ErrMin= 1.65D-02 ErrMax= 1.65D-02 EMaxC= 1.00D-01 BMatC= 6.73D-03 BMatP= 6.73D-03 IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-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=2.12D-03 MaxDP=4.95D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.144315393677061E-01 Delta-E= -0.025987449285 Rises=F Damp=F DIIS: error= 7.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.144315393677061E-01 IErMin= 2 ErrMin= 7.41D-03 ErrMax= 7.41D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 6.73D-03 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.41D-02 Coeff-Com: -0.632D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D+00 0.159D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=3.63D-02 DE=-2.60D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.825919623787286E-02 Delta-E= -0.006172343130 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.825919623787286E-02 IErMin= 3 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.183D+00-0.586D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.181D+00-0.580D+00 0.140D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=6.20D-03 DE=-6.17D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.811306727871397E-02 Delta-E= -0.000146128959 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.811306727871397E-02 IErMin= 4 ErrMin= 6.00D-05 ErrMax= 6.00D-05 EMaxC= 1.00D-01 BMatC= 4.24D-07 BMatP= 2.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-01 0.194D+00-0.526D+00 0.139D+01 Coeff: -0.589D-01 0.194D+00-0.526D+00 0.139D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=4.49D-04 DE=-1.46D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.811053251368321E-02 Delta-E= -0.000002534765 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.811053251368321E-02 IErMin= 5 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 4.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-01-0.560D-01 0.158D+00-0.564D+00 0.144D+01 Coeff: 0.169D-01-0.560D-01 0.158D+00-0.564D+00 0.144D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.60D-04 DE=-2.53D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.811029500027871E-02 Delta-E= -0.000000237513 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.811029500027871E-02 IErMin= 6 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.143D-01-0.413D-01 0.177D+00-0.708D+00 0.156D+01 Coeff: -0.430D-02 0.143D-01-0.413D-01 0.177D+00-0.708D+00 0.156D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=1.04D-04 DE=-2.38D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.811024432152863E-02 Delta-E= -0.000000050679 Rises=F Damp=F DIIS: error= 5.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.811024432152863E-02 IErMin= 7 ErrMin= 5.63D-06 ErrMax= 5.63D-06 EMaxC= 1.00D-01 BMatC= 9.74D-10 BMatP= 3.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-03 0.144D-02-0.387D-02 0.248D-02 0.107D+00-0.755D+00 Coeff-Com: 0.165D+01 Coeff: -0.425D-03 0.144D-02-0.387D-02 0.248D-02 0.107D+00-0.755D+00 Coeff: 0.165D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=6.94D-05 DE=-5.07D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.811022926234273E-02 Delta-E= -0.000000015059 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.811022926234273E-02 IErMin= 8 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 9.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-03-0.149D-02 0.406D-02-0.137D-01 0.474D-01-0.730D-03 Coeff-Com: -0.669D+00 0.163D+01 Coeff: 0.449D-03-0.149D-02 0.406D-02-0.137D-01 0.474D-01-0.730D-03 Coeff: -0.669D+00 0.163D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.96D-05 DE=-1.51D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.811022611799217E-02 Delta-E= -0.000000003144 Rises=F Damp=F DIIS: error= 4.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.811022611799217E-02 IErMin= 9 ErrMin= 4.51D-07 ErrMax= 4.51D-07 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-05 0.291D-04-0.860D-04 0.604D-03-0.720D-02 0.493D-01 Coeff-Com: -0.722D-01-0.198D+00 0.123D+01 Coeff: -0.778D-05 0.291D-04-0.860D-04 0.604D-03-0.720D-02 0.493D-01 Coeff: -0.722D-01-0.198D+00 0.123D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=8.02D-06 DE=-3.14D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.811022593950383E-02 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.811022593950383E-02 IErMin=10 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-05 0.319D-04-0.932D-04 0.322D-03-0.949D-03-0.428D-02 Coeff-Com: 0.199D-01 0.392D-03-0.271D+00 0.126D+01 Coeff: -0.969D-05 0.319D-04-0.932D-04 0.322D-03-0.949D-03-0.428D-02 Coeff: 0.199D-01 0.392D-03-0.271D+00 0.126D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=6.83D-08 MaxDP=1.09D-06 DE=-1.78D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.811022592995414E-02 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.69D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.811022592995414E-02 IErMin=11 ErrMin= 2.69D-08 ErrMax= 2.69D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.989D-06-0.350D-05 0.123D-04-0.283D-04 0.302D-04 0.174D-02 Coeff-Com: -0.530D-02-0.213D-02 0.753D-01-0.453D+00 0.138D+01 Coeff: 0.989D-06-0.350D-05 0.123D-04-0.283D-04 0.302D-04 0.174D-02 Coeff: -0.530D-02-0.213D-02 0.753D-01-0.453D+00 0.138D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.64D-07 DE=-9.55D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.811022592927202E-02 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.97D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.811022592927202E-02 IErMin=12 ErrMin= 9.97D-09 ErrMax= 9.97D-09 EMaxC= 1.00D-01 BMatC= 8.83D-15 BMatP= 1.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-05 0.546D-05-0.160D-04 0.505D-04-0.152D-03-0.344D-03 Coeff-Com: 0.188D-02 0.840D-05-0.266D-01 0.167D+00-0.692D+00 0.155D+01 Coeff: -0.163D-05 0.546D-05-0.160D-04 0.505D-04-0.152D-03-0.344D-03 Coeff: 0.188D-02 0.840D-05-0.266D-01 0.167D+00-0.692D+00 0.155D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=6.56D-09 MaxDP=1.42D-07 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.56D-09 MaxDP=1.42D-07 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.811022592927E-02 A.U. after 13 cycles Convg = 0.6556D-08 -V/T = 1.0001 KE=-1.241779326867D+02 PE=-8.765793978831D+02 EE= 4.746002103669D+02 Leave Link 502 at Fri May 8 10:30:29 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 Fri May 8 10:30:29 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 Fri May 8 10:30:29 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 Fri May 8 10:30:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.07609956D-01 3.60660001D-01-8.34571630D-02 Cartesian Forces: Max 0.022426992 RMS 0.006260257 Leave Link 716 at Fri May 8 10:30:30 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:30:30 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 203.2628804563 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:30:30 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 8.082D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:30:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:30:30 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= -231.061835987985 Leave Link 401 at Fri May 8 10:30:31 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:30:33 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000224 CU -0.000154 UV -0.000240 TOTAL -230.749538 ITN= 1 MaxIt= 64 E= -230.7489203938 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7497066160 DE=-7.86D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7498219566 DE=-1.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7498430506 DE=-2.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7498479379 DE=-4.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7498492400 DE=-1.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7498496160 DE=-3.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7498497317 DE=-1.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7498497697 DE=-3.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7498497832 DE=-1.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7498497884 DE=-5.17D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7498497905 ( 1) 0.9324757 ( 3)-0.1700885 ( 31)-0.1495845 ( 17) 0.1409290 ( 13)-0.1200538 ( 36) 0.1177076 ( 64) 0.1162576 ( 60)-0.0429087 ( 101)-0.0418524 ( 29)-0.0406782 ( 42)-0.0368300 ( 69)-0.0361837 ( 67) 0.0359737 ( 40)-0.0334068 ( 78)-0.0311102 ( 11)-0.0303585 ( 105)-0.0294167 ( 14)-0.0290026 ( 142)-0.0275796 ( 135) 0.0161060 ( 171) 0.0155312 ( 57)-0.0148586 ( 53)-0.0145021 ( 160) 0.0136369 ( 50)-0.0124077 ( 51)-0.0119963 ( 91) 0.0116363 ( 145) 0.0114803 ( 84) 0.0111501 ( 163)-0.0107403 ( 116) 0.0106309 ( 98) 0.0102761 ( 110) 0.0087846 ( 133) 0.0086854 ( 131)-0.0081233 ( 122)-0.0075716 ( 146) 0.0071601 ( 126)-0.0069416 ( 93) 0.0068974 ( 121)-0.0063967 ( 82) 0.0063772 ( 55)-0.0059588 ( 46)-0.0056357 ( 175)-0.0055213 ( 128)-0.0040571 ( 119)-0.0036669 ( 62) 0.0033984 ( 73)-0.0033210 ( 41)-0.0027308 ( 12) 0.0024853 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195484D+01 2 0.356079D-07 0.189380D+01 3 0.766545D-06 -0.829556D-07 0.188030D+01 4 -0.202741D-05 -0.161793D-05 0.914399D-06 0.120971D+00 5 0.173364D-05 0.151721D-05 -0.180312D-05 -0.588154D-07 0.107128D+00 6 -0.668915D-06 0.108417D-05 0.146354D-05 0.814763D-06 -0.525544D-07 6 6 0.429714D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:30:54 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 Fri May 8 10:30:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 436273 TIMES. Leave Link 702 at Fri May 8 10:30:57 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= 878537 KCalc= 0 KAssym= 606847 1 0 177684 412584 46286 765 2 0 72612 266857 46798 1020 3 0 3072 18605 4881 135 4 0 99270 175759 30118 780 5 0 24138 59339 13238 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:31:05 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.18062475D-02 2.88436676D-01-2.69453973D-02 Cartesian Forces: Max 0.022239412 RMS 0.004729486 Leave Link 716 at Fri May 8 10:31:05 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:31:05 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= 86.008937505 ECS= 2.322224963 EG= 0.204049162 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.535211631 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 119.8196334658 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:31:05 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 Fri May 8 10:31:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:31:05 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. Leave Link 401 at Fri May 8 10:31:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.615686408029035E-01 DIIS: error= 2.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.615686408029035E-01 IErMin= 1 ErrMin= 2.85D-03 ErrMax= 2.85D-03 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 2.55D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.10D-03 MaxDP=8.41D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.605297492385688E-01 Delta-E= -0.001038891564 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.605297492385688E-01 IErMin= 2 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 2.55D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: -0.651D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.643D+00 0.164D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=8.79D-04 MaxDP=6.69D-03 DE=-1.04D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.602363688077219E-01 Delta-E= -0.000293380431 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.602363688077219E-01 IErMin= 3 ErrMin= 2.07D-04 ErrMax= 2.07D-04 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 4.80D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.258D+00-0.778D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D+00-0.776D+00 0.152D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=1.35D-03 DE=-2.93D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.602251510210010E-01 Delta-E= -0.000011217787 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.602251510210010E-01 IErMin= 4 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D+00 0.405D+00-0.860D+00 0.159D+01 Coeff: -0.133D+00 0.405D+00-0.860D+00 0.159D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=2.19D-04 DE=-1.12D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.602248015987072E-01 Delta-E= -0.000000349422 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.602248015987072E-01 IErMin= 5 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 4.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-01-0.169D+00 0.366D+00-0.826D+00 0.157D+01 Coeff: 0.551D-01-0.169D+00 0.366D+00-0.826D+00 0.157D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.14D-04 DE=-3.49D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.602247451512312E-01 Delta-E= -0.000000056447 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.602247451512312E-01 IErMin= 6 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.456D-01-0.102D+00 0.308D+00-0.122D+01 0.198D+01 Coeff: -0.148D-01 0.456D-01-0.102D+00 0.308D+00-0.122D+01 0.198D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=9.05D-05 DE=-5.64D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.602247261999906E-01 Delta-E= -0.000000018951 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.602247261999906E-01 IErMin= 7 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.672D-02-0.134D-01 0.117D-02 0.261D+00-0.848D+00 Coeff-Com: 0.159D+01 Coeff: -0.222D-02 0.672D-02-0.134D-01 0.117D-02 0.261D+00-0.848D+00 Coeff: 0.159D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=3.01D-05 DE=-1.90D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.602247245401770E-01 Delta-E= -0.000000001660 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.602247245401770E-01 IErMin= 8 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 6.01D-12 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.558D-02 0.119D-01-0.188D-01-0.307D-01 0.209D+00 Coeff-Com: -0.609D+00 0.144D+01 Coeff: 0.181D-02-0.558D-02 0.119D-01-0.188D-01-0.307D-01 0.209D+00 Coeff: -0.609D+00 0.144D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=3.67D-06 DE=-1.66D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.602247244916470E-01 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 6.39D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.602247244916470E-01 IErMin= 9 ErrMin= 6.39D-08 ErrMax= 6.39D-08 EMaxC= 1.00D-01 BMatC= 3.50D-13 BMatP= 6.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-03 0.153D-02-0.324D-02 0.507D-02 0.866D-02-0.583D-01 Coeff-Com: 0.175D+00-0.543D+00 0.141D+01 Coeff: -0.495D-03 0.153D-02-0.324D-02 0.507D-02 0.866D-02-0.583D-01 Coeff: 0.175D+00-0.543D+00 0.141D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.64D-08 MaxDP=7.51D-07 DE=-4.85D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.602247244890322E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.602247244890322E-01 IErMin=10 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 3.03D-14 BMatP= 3.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.589D-03 0.125D-02-0.200D-02-0.260D-02 0.201D-01 Coeff-Com: -0.626D-01 0.209D+00-0.726D+00 0.156D+01 Coeff: 0.191D-03-0.589D-03 0.125D-02-0.200D-02-0.260D-02 0.201D-01 Coeff: -0.626D-01 0.209D+00-0.726D+00 0.156D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=3.21D-07 DE=-2.61D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.602247244886200E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.71D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.602247244886200E-01 IErMin=11 ErrMin= 7.71D-09 ErrMax= 7.71D-09 EMaxC= 1.00D-01 BMatC= 2.99D-15 BMatP= 3.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-04 0.108D-03-0.229D-03 0.376D-03 0.362D-03-0.343D-02 Coeff-Com: 0.115D-01-0.429D-01 0.189D+00-0.698D+00 0.154D+01 Coeff: -0.352D-04 0.108D-03-0.229D-03 0.376D-03 0.362D-03-0.343D-02 Coeff: 0.115D-01-0.429D-01 0.189D+00-0.698D+00 0.154D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.27D-07 DE=-4.12D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.602247244887337E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.25D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.602247244886200E-01 IErMin=12 ErrMin= 2.25D-09 ErrMax= 2.25D-09 EMaxC= 1.00D-01 BMatC= 2.26D-16 BMatP= 2.99D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-05 0.199D-04-0.420D-04 0.620D-04 0.153D-03-0.865D-03 Coeff-Com: 0.227D-02-0.417D-02-0.376D-02 0.117D+00-0.572D+00 0.146D+01 Coeff: -0.647D-05 0.199D-04-0.420D-04 0.620D-04 0.153D-03-0.865D-03 Coeff: 0.227D-02-0.417D-02-0.376D-02 0.117D+00-0.572D+00 0.146D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=3.68D-08 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.44D-09 MaxDP=3.68D-08 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.602247244887E-01 A.U. after 13 cycles Convg = 0.3439D-08 -V/T = 1.0012 KE=-4.958253558165D+01 PE=-1.691470055910D+02 EE= 9.897013243138D+01 Leave Link 502 at Fri May 8 10:31:05 2009, MaxMem= 157286400 cpu: 0.0 (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 Fri May 8 10:31:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:31:06 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 Fri May 8 10:31:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.78376338D-02 3.37832194D-01-2.98586277D-02 Cartesian Forces: Max 0.043802032 RMS 0.009181401 Leave Link 716 at Fri May 8 10:31:06 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: 0.060224724489 ONIOM: gridpoint 2 method: high system: model energy: -230.749849790532 ONIOM: gridpoint 3 method: low system: real energy: 0.008110225929 ONIOM: extrapolated energy = -230.801964289091 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.11578569D-01 3.11264483D-01-8.05439326D-02 ONIOM: Dipole moment (Debye): X= 0.2836 Y= 0.7912 Z= -0.2047 Tot= 0.8650 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:31:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.11578569D-01 3.11264483D-01-8.05439326D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003557562 0.000479704 -0.000480321 2 1 0.000405875 0.000401005 0.000669714 3 1 -0.000754772 0.000814427 0.000491607 4 6 -0.000233281 -0.000647826 0.000942913 5 1 0.000275519 -0.000410783 0.000568105 6 1 -0.000481496 -0.000137272 -0.000185625 7 6 0.001384998 -0.002400342 0.001500606 8 1 -0.005013837 -0.002232711 0.002798731 9 1 -0.001090959 0.001657993 -0.000705650 10 6 -0.002131716 0.001492073 -0.002998367 11 1 -0.000485201 -0.000281286 0.000761840 12 1 -0.000419145 0.001900187 0.000369489 13 6 0.002818162 0.003288629 0.003685526 14 1 0.001604260 -0.000255917 0.000840615 15 1 -0.000870902 0.000623716 -0.000426537 16 6 0.001089704 -0.003856334 -0.005491082 17 1 0.001963887 -0.001993533 0.000765771 18 1 -0.000804018 -0.000079867 -0.001326701 19 6 0.002695662 0.000601699 -0.000564601 20 1 0.000225264 0.000307388 0.000588908 21 1 -0.001077689 -0.000540071 0.001114604 22 6 0.001223942 -0.000806916 0.000000341 23 1 -0.001221577 0.000645105 -0.000457585 24 1 0.000133371 0.000405965 -0.000661496 25 6 0.000734490 -0.000480694 0.001879578 26 6 -0.001484837 0.000531255 -0.001119420 27 6 0.000942227 0.001353699 -0.001363303 28 6 0.001580200 -0.000277929 0.000233823 29 1 0.000245829 0.000102370 0.000424885 30 6 -0.001701529 0.000381905 -0.001429571 31 1 -0.000027449 -0.000475589 -0.000223087 32 6 0.004118975 0.000774951 -0.000121310 33 1 -0.000131325 -0.000373608 0.000277094 34 1 0.000044929 -0.000511394 -0.000359494 ------------------------------------------------------------------- Cartesian Forces: Max 0.005491082 RMS 0.001532765 Leave Link 716 at Fri May 8 10:31:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006929986 RMS 0.001363627 Search for a local minimum. Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13636D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.09D-03 DEPred=-3.23D-03 R= 9.57D-01 SS= 1.41D+00 RLast= 8.02D-01 DXNew= 3.7025D+00 2.4068D+00 Trust test= 9.57D-01 RLast= 8.02D-01 DXMaxT set to 2.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00279 0.00292 0.00365 0.00532 Eigenvalues --- 0.01058 0.01743 0.01753 0.01982 0.02084 Eigenvalues --- 0.02201 0.02289 0.02421 0.02622 0.02715 Eigenvalues --- 0.02824 0.03171 0.03274 0.03331 0.03473 Eigenvalues --- 0.04064 0.04196 0.04577 0.04621 0.04755 Eigenvalues --- 0.04917 0.04964 0.05180 0.05645 0.05965 Eigenvalues --- 0.06555 0.07939 0.07984 0.08048 0.08500 Eigenvalues --- 0.08621 0.09022 0.09318 0.09614 0.09802 Eigenvalues --- 0.10021 0.11318 0.11975 0.12459 0.12831 Eigenvalues --- 0.13028 0.13770 0.14872 0.15584 0.15633 Eigenvalues --- 0.15783 0.15807 0.16333 0.20908 0.21096 Eigenvalues --- 0.21928 0.22170 0.22746 0.22981 0.23701 Eigenvalues --- 0.25709 0.26735 0.27493 0.27742 0.28065 Eigenvalues --- 0.28744 0.30166 0.32919 0.35401 0.36799 Eigenvalues --- 0.37133 0.37208 0.37219 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 0.37526 0.38884 0.40086 0.42493 Eigenvalues --- 0.44885 0.46920 0.50439 0.55059 0.56373 Eigenvalues --- 0.778171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.29372574D-03 EMin= 1.25344422D-03 Quartic linear search produced a step of 0.43976. Iteration 1 RMS(Cart)= 0.08784646 RMS(Int)= 0.00575193 Iteration 2 RMS(Cart)= 0.00731549 RMS(Int)= 0.00081849 Iteration 3 RMS(Cart)= 0.00003480 RMS(Int)= 0.00081817 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00081817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11609 0.00042 -0.00130 0.00098 -0.00032 2.11576 R2 2.12142 -0.00014 0.00102 0.00046 0.00148 2.12290 R3 2.91492 -0.00230 -0.00536 0.00235 -0.00213 2.91279 R4 2.78081 0.00512 -0.00566 0.01002 0.00371 2.78452 R5 2.12200 -0.00051 -0.00007 -0.00045 -0.00052 2.12148 R6 2.11646 0.00025 0.00216 0.00192 0.00409 2.12055 R7 2.87051 -0.00128 0.00264 0.00416 0.00765 2.87817 R8 2.12794 -0.00112 -0.00068 -0.00398 -0.00466 2.12328 R9 2.11584 0.00024 -0.00180 0.00052 -0.00128 2.11455 R10 2.86319 0.00512 0.00137 0.00616 0.00873 2.87192 R11 2.11568 0.00007 0.00037 0.00084 0.00121 2.11689 R12 2.12229 -0.00031 0.00294 0.00047 0.00341 2.12570 R13 2.88369 0.00575 -0.00835 0.01008 0.00269 2.88638 R14 2.12035 0.00046 0.00234 0.00226 0.00460 2.12495 R15 2.11972 -0.00078 -0.00096 -0.00234 -0.00330 2.11642 R16 2.85360 0.00693 -0.00665 0.01929 0.01291 2.86650 R17 2.12656 -0.00077 -0.00369 -0.00264 -0.00634 2.12022 R18 2.12956 0.00079 0.00218 0.00299 0.00518 2.13473 R19 2.86864 -0.00101 0.00084 0.00019 0.00152 2.87016 R20 2.13188 -0.00059 0.00168 -0.00051 0.00118 2.13306 R21 2.12492 -0.00085 0.00140 -0.00108 0.00032 2.12524 R22 2.88726 -0.00131 0.00118 -0.00482 -0.00443 2.88283 R23 2.12894 -0.00118 0.00164 -0.00214 -0.00051 2.12844 R24 2.12803 -0.00041 -0.00271 -0.00156 -0.00427 2.12376 R25 2.78025 0.00120 0.00455 -0.00355 -0.00026 2.77999 R26 2.65154 0.00080 -0.00032 0.00271 0.00230 2.65384 R27 2.66032 -0.00086 -0.00190 -0.00322 -0.00577 2.65455 R28 2.63588 0.00083 -0.00118 -0.00034 -0.00193 2.63394 R29 2.03455 -0.00026 0.00017 -0.00053 -0.00036 2.03419 R30 2.63505 0.00144 0.00250 0.00350 0.00529 2.64034 R31 2.03387 -0.00025 -0.00016 -0.00056 -0.00072 2.03315 R32 2.65758 0.00152 -0.00179 0.00089 -0.00123 2.65635 R33 2.03357 -0.00018 -0.00006 -0.00040 -0.00046 2.03311 R34 2.66689 -0.00193 -0.00119 -0.00189 -0.00312 2.66377 R35 2.03411 -0.00041 0.00039 -0.00073 -0.00034 2.03378 A1 1.87657 -0.00029 0.00044 0.00024 0.00110 1.87768 A2 1.91874 0.00009 0.00355 0.00015 0.00333 1.92207 A3 1.94655 0.00129 0.00011 0.00160 0.00058 1.94713 A4 1.89348 0.00054 -0.00023 -0.00539 -0.00698 1.88650 A5 1.93431 0.00062 -0.00222 0.00170 -0.00117 1.93314 A6 1.89362 -0.00223 -0.00157 0.00147 0.00288 1.89650 A7 1.88301 -0.00049 0.00244 -0.01006 -0.00866 1.87435 A8 1.89163 0.00193 -0.00754 0.00070 -0.00865 1.88299 A9 1.99199 -0.00298 0.01201 0.00998 0.02638 2.01837 A10 1.87534 -0.00034 -0.00068 0.00008 0.00000 1.87534 A11 1.90905 0.00169 0.00173 0.00100 0.00108 1.91013 A12 1.90924 0.00031 -0.00832 -0.00227 -0.01156 1.89768 A13 1.92786 -0.00325 0.02032 -0.00489 0.01678 1.94463 A14 1.91333 0.00034 -0.00085 -0.00471 -0.00674 1.90659 A15 2.02239 -0.00037 -0.02613 -0.00097 -0.02912 1.99328 A16 1.85915 -0.00022 0.00073 0.00115 0.00168 1.86083 A17 1.79897 0.00421 0.01006 0.02379 0.03557 1.83454 A18 1.93287 -0.00061 -0.00026 -0.01272 -0.01418 1.91869 A19 1.93408 -0.00198 -0.00324 -0.01703 -0.02178 1.91229 A20 1.91874 -0.00043 -0.00067 0.01109 0.00876 1.92750 A21 1.93191 0.00380 0.01172 0.00794 0.02477 1.95668 A22 1.87247 0.00022 -0.00177 -0.00508 -0.00605 1.86642 A23 1.90891 -0.00074 -0.00374 -0.00190 -0.00750 1.90141 A24 1.89640 -0.00099 -0.00268 0.00494 0.00073 1.89714 A25 1.88378 0.00016 -0.00648 0.00173 -0.00607 1.87772 A26 1.93313 -0.00095 0.00703 -0.00426 0.00260 1.93572 A27 1.94047 0.00180 -0.00536 0.01040 0.00726 1.94773 A28 1.86991 -0.00009 0.00185 -0.00520 -0.00293 1.86698 A29 1.90914 -0.00073 -0.00159 -0.00580 -0.00820 1.90094 A30 1.92545 -0.00026 0.00460 0.00244 0.00635 1.93180 A31 1.89023 0.00190 -0.01172 0.00509 -0.00689 1.88334 A32 1.86928 0.00089 -0.00472 0.00252 -0.00183 1.86745 A33 2.07666 -0.00178 0.00590 -0.00475 0.00058 2.07725 A34 1.85012 -0.00029 0.00548 0.00543 0.01085 1.86097 A35 1.92228 -0.00141 0.01489 -0.00928 0.00641 1.92869 A36 1.84152 0.00084 -0.00996 0.00253 -0.00780 1.83372 A37 1.84287 0.00019 0.00052 0.00200 0.00246 1.84533 A38 1.89151 0.00215 -0.00761 0.00523 -0.00238 1.88913 A39 2.11290 -0.00317 0.01030 -0.00941 0.00090 2.11380 A40 1.86065 -0.00016 -0.00168 0.00579 0.00410 1.86475 A41 1.86157 0.00136 -0.00446 -0.00396 -0.00818 1.85338 A42 1.88000 -0.00010 0.00177 0.00199 0.00354 1.88354 A43 1.88457 -0.00086 0.00111 0.00224 0.00409 1.88866 A44 1.89943 -0.00024 0.00245 -0.00196 0.00051 1.89993 A45 1.98607 0.00093 -0.00430 -0.01145 -0.01715 1.96893 A46 1.85262 0.00048 -0.00133 0.00711 0.00558 1.85820 A47 1.93333 0.00047 -0.00092 0.00108 0.00057 1.93389 A48 1.90285 -0.00081 0.00321 0.00418 0.00776 1.91061 A49 2.10119 0.00197 -0.00584 -0.00382 -0.00958 2.09162 A50 2.08733 -0.00020 0.00380 0.00189 0.00485 2.09218 A51 2.07422 -0.00176 0.00314 -0.00141 0.00232 2.07654 A52 2.08715 0.00019 -0.00259 0.00304 0.00022 2.08737 A53 2.09513 -0.00052 -0.00041 -0.00380 -0.00407 2.09106 A54 2.08478 0.00043 0.00202 0.00184 0.00391 2.08869 A55 2.09137 0.00147 -0.00287 0.00199 -0.00145 2.08992 A56 2.09469 -0.00075 0.00074 -0.00053 0.00046 2.09515 A57 2.08304 -0.00053 0.00115 0.00069 0.00206 2.08509 A58 2.09334 0.00140 -0.00176 0.00129 -0.00097 2.09237 A59 2.08320 -0.00036 0.00238 0.00148 0.00406 2.08726 A60 2.09114 -0.00088 0.00028 -0.00181 -0.00137 2.08977 A61 2.08582 0.00094 -0.00275 0.00235 -0.00032 2.08550 A62 2.08464 -0.00017 0.00197 0.00087 0.00280 2.08745 A63 2.09295 -0.00061 -0.00002 -0.00175 -0.00181 2.09114 A64 2.05550 0.00253 -0.00478 0.00740 0.00219 2.05769 A65 2.08620 -0.00018 0.00471 0.00139 0.00574 2.09194 A66 2.07234 -0.00202 0.00397 -0.00261 0.00171 2.07405 D1 -2.79138 -0.00091 -0.03890 -0.06225 -0.10036 -2.89174 D2 -0.76577 -0.00057 -0.04235 -0.06710 -0.10926 -0.87503 D3 1.36630 -0.00075 -0.05037 -0.06277 -0.11287 1.25343 D4 -0.74380 -0.00089 -0.03651 -0.06500 -0.10122 -0.84502 D5 1.28181 -0.00055 -0.03996 -0.06985 -0.11012 1.17169 D6 -2.86931 -0.00073 -0.04798 -0.06553 -0.11373 -2.98303 D7 1.35891 -0.00113 -0.04025 -0.06525 -0.10503 1.25388 D8 -2.89866 -0.00078 -0.04371 -0.07010 -0.11393 -3.01259 D9 -0.76660 -0.00097 -0.05172 -0.06578 -0.11754 -0.88414 D10 3.01029 0.00006 -0.00327 0.02536 0.02193 3.03222 D11 -0.52682 0.00051 0.00791 0.04164 0.04973 -0.47709 D12 0.92015 -0.00085 -0.00241 0.02285 0.02094 0.94109 D13 -2.61696 -0.00040 0.00878 0.03913 0.04874 -2.56822 D14 -1.15704 -0.00050 0.00018 0.02753 0.02839 -1.12865 D15 1.58904 -0.00005 0.01137 0.04381 0.05619 1.64523 D16 0.62584 -0.00325 -0.05476 -0.09564 -0.14952 0.47632 D17 -1.41762 -0.00127 -0.06676 -0.09131 -0.15742 -1.57504 D18 2.66258 -0.00043 -0.04320 -0.06908 -0.11094 2.55163 D19 -1.48526 -0.00184 -0.06694 -0.09019 -0.15733 -1.64260 D20 2.75446 0.00015 -0.07894 -0.08586 -0.16523 2.58922 D21 0.55147 0.00099 -0.05538 -0.06362 -0.11875 0.43272 D22 2.74822 -0.00258 -0.06227 -0.08955 -0.15131 2.59691 D23 0.70476 -0.00059 -0.07426 -0.08522 -0.15921 0.54555 D24 -1.49823 0.00024 -0.05070 -0.06299 -0.11273 -1.61096 D25 1.77617 0.00012 0.05098 0.08114 0.13127 1.90744 D26 -0.29074 0.00134 0.05564 0.09097 0.14667 -0.14407 D27 -2.38596 0.00042 0.05202 0.07259 0.12348 -2.26248 D28 -2.39937 -0.00118 0.06943 0.09123 0.16027 -2.23911 D29 1.81690 0.00004 0.07409 0.10107 0.17567 1.99257 D30 -0.27832 -0.00088 0.07047 0.08268 0.15248 -0.12584 D31 -0.41691 0.00048 0.07526 0.09947 0.17438 -0.24253 D32 -2.48382 0.00170 0.07992 0.10930 0.18977 -2.29404 D33 1.70414 0.00079 0.07630 0.09092 0.16659 1.87073 D34 -2.71403 0.00066 0.02434 0.03478 0.05951 -2.65452 D35 -0.67210 0.00011 0.02672 0.02716 0.05384 -0.61826 D36 1.47528 0.00038 0.03386 0.03460 0.06910 1.54439 D37 -0.57821 0.00017 0.02547 0.01735 0.04322 -0.53500 D38 1.46372 -0.00037 0.02786 0.00973 0.03755 1.50127 D39 -2.67209 -0.00010 0.03500 0.01717 0.05282 -2.61927 D40 1.46061 -0.00053 0.01968 0.01300 0.03228 1.49289 D41 -2.78064 -0.00107 0.02206 0.00538 0.02661 -2.75403 D42 -0.63326 -0.00081 0.02920 0.01282 0.04187 -0.59138 D43 -0.38710 -0.00111 0.00704 -0.07383 -0.06775 -0.45485 D44 1.60132 -0.00008 0.00517 -0.06382 -0.05942 1.54190 D45 -2.59863 0.00057 -0.00788 -0.06160 -0.07080 -2.66943 D46 -2.46586 -0.00195 0.01959 -0.07869 -0.05946 -2.52532 D47 -0.47744 -0.00092 0.01771 -0.06868 -0.05113 -0.52857 D48 1.60579 -0.00028 0.00466 -0.06646 -0.06251 1.54328 D49 1.76468 -0.00124 0.01558 -0.07030 -0.05468 1.71001 D50 -2.53008 -0.00021 0.01370 -0.06029 -0.04635 -2.57643 D51 -0.44685 0.00043 0.00065 -0.05807 -0.05773 -0.50458 D52 -2.94165 -0.00081 0.03164 0.05947 0.09112 -2.85053 D53 -0.95350 0.00007 0.02646 0.06945 0.09594 -0.85755 D54 1.22915 -0.00063 0.03022 0.06957 0.09945 1.32861 D55 1.14523 -0.00067 0.02953 0.06506 0.09438 1.23961 D56 3.13338 0.00021 0.02435 0.07504 0.09920 -3.05060 D57 -0.96715 -0.00049 0.02811 0.07516 0.10271 -0.86445 D58 -0.84422 -0.00012 0.02128 0.06174 0.08288 -0.76134 D59 1.14393 0.00076 0.01610 0.07173 0.08770 1.23163 D60 -2.95660 0.00006 0.01985 0.07184 0.09121 -2.86539 D61 2.70846 -0.00109 -0.02977 -0.05785 -0.08756 2.62090 D62 -1.57096 -0.00110 -0.02950 -0.04933 -0.07856 -1.64952 D63 0.55463 -0.00169 -0.02648 -0.05312 -0.07974 0.47489 D64 0.60515 -0.00030 -0.03381 -0.05049 -0.08439 0.52077 D65 2.60892 -0.00032 -0.03354 -0.04197 -0.07539 2.53354 D66 -1.54867 -0.00090 -0.03051 -0.04576 -0.07657 -1.62524 D67 -1.38676 -0.00072 -0.03055 -0.05617 -0.08679 -1.47355 D68 0.61701 -0.00074 -0.03028 -0.04765 -0.07779 0.53921 D69 2.74259 -0.00132 -0.02725 -0.05145 -0.07897 2.66363 D70 0.72408 -0.00061 0.02632 -0.00567 0.02131 0.74539 D71 -2.19916 -0.00047 0.02028 0.01212 0.03327 -2.16589 D72 -1.40297 -0.00051 0.02869 -0.00116 0.02778 -1.37520 D73 1.95697 -0.00037 0.02266 0.01663 0.03974 1.99671 D74 2.84777 -0.00088 0.02892 -0.01290 0.01598 2.86375 D75 -0.07547 -0.00074 0.02289 0.00490 0.02794 -0.04753 D76 -2.63710 -0.00083 0.00824 -0.00060 0.00802 -2.62908 D77 0.31150 -0.00023 0.00243 0.00599 0.00881 0.32031 D78 0.28776 -0.00078 0.01433 -0.01784 -0.00350 0.28426 D79 -3.04682 -0.00018 0.00851 -0.01126 -0.00272 -3.04954 D80 2.66264 0.00119 -0.00235 0.00091 -0.00193 2.66072 D81 -0.29819 0.00000 0.00403 -0.01289 -0.00906 -0.30725 D82 -0.26397 0.00086 -0.00708 0.01874 0.01143 -0.25255 D83 3.05838 -0.00033 -0.00070 0.00494 0.00429 3.06267 D84 -0.03453 -0.00009 -0.01169 0.00776 -0.00361 -0.03814 D85 2.91844 0.00075 -0.00644 0.01330 0.00697 2.92541 D86 -2.98428 -0.00058 -0.00567 0.00184 -0.00350 -2.98779 D87 -0.03131 0.00026 -0.00042 0.00738 0.00708 -0.02423 D88 -0.01303 -0.00048 -0.00242 -0.00923 -0.01142 -0.02445 D89 -2.94219 -0.00126 0.00191 -0.01682 -0.01479 -2.95699 D90 2.94901 0.00067 -0.00880 0.00434 -0.00449 2.94452 D91 0.01985 -0.00011 -0.00446 -0.00324 -0.00786 0.01199 D92 2.50714 0.00142 0.01329 0.01882 0.03202 2.53916 D93 -0.24215 0.00056 0.00199 0.00176 0.00358 -0.23857 D94 -0.44497 0.00052 0.00777 0.01289 0.02083 -0.42413 D95 3.08893 -0.00034 -0.00353 -0.00416 -0.00761 3.08132 D96 -2.47686 -0.00182 -0.00413 -0.01959 -0.02401 -2.50086 D97 0.26543 -0.00034 0.00506 -0.00089 0.00417 0.26960 D98 0.45128 -0.00098 -0.00826 -0.01165 -0.02006 0.43122 D99 -3.08962 0.00050 0.00094 0.00705 0.00811 -3.08150 Item Value Threshold Converged? Maximum Force 0.006930 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.548317 0.001800 NO RMS Displacement 0.088464 0.001200 NO Predicted change in Energy=-2.741719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:31:06 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 -2.850848 -0.228297 0.276243 2 1 0 -3.358995 -0.177938 1.272629 3 1 0 -3.591860 -0.637488 -0.462313 4 6 0 -2.446478 1.185778 -0.184981 5 1 0 -2.190606 1.122463 -1.276237 6 1 0 -3.345615 1.850155 -0.088188 7 6 0 -1.286497 1.819394 0.571779 8 1 0 -0.595901 1.039194 0.992276 9 1 0 -1.686083 2.396288 1.443345 10 6 0 -0.401456 2.714297 -0.279989 11 1 0 -0.557391 3.784269 0.012772 12 1 0 -0.683443 2.627091 -1.365445 13 6 0 1.078952 2.369756 -0.129465 14 1 0 1.667712 3.307240 -0.326761 15 1 0 1.310911 2.052720 0.919343 16 6 0 1.507259 1.302715 -1.118873 17 1 0 0.602936 0.692705 -1.381383 18 1 0 1.822844 1.835845 -2.063485 19 6 0 2.675457 0.398078 -0.767075 20 1 0 2.999443 -0.075352 -1.739191 21 1 0 3.528072 1.043533 -0.418900 22 6 0 2.514673 -0.745211 0.230056 23 1 0 3.236283 -1.562630 -0.052264 24 1 0 2.823983 -0.385008 1.248684 25 6 0 1.138194 -1.260905 0.289397 26 6 0 0.412708 -1.454444 -0.897369 27 6 0 0.456528 -1.296078 1.517142 28 6 0 -0.976045 -1.336641 -0.882247 29 1 0 0.932153 -1.515149 -1.838235 30 6 0 -0.938240 -1.216229 1.538130 31 1 0 1.004797 -1.222747 2.439950 32 6 0 -1.643305 -1.071250 0.326170 33 1 0 -1.514992 -1.284818 -1.811956 34 1 0 -1.448402 -1.071250 2.474603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119614 0.000000 3 H 1.123388 1.809817 0.000000 4 C 1.541380 2.194775 2.170970 0.000000 5 H 2.161172 3.090776 2.392365 1.122639 0.000000 6 H 2.167388 2.442369 2.527642 1.122147 1.809708 7 C 2.593757 2.962393 3.524246 1.523059 2.172162 8 H 2.684031 3.032275 3.728654 2.198194 2.774197 9 H 3.099557 3.074803 4.057994 2.166790 3.045209 10 C 3.868821 4.418448 4.631024 2.554899 2.593744 11 H 4.629260 5.013512 5.383831 3.218681 3.378483 12 H 3.942845 4.688945 4.464528 2.564989 2.131527 13 C 4.728404 5.305844 5.565140 3.719347 3.682504 14 H 5.768970 6.322364 6.575891 4.631118 4.534465 15 H 4.789243 5.187356 5.760499 4.011121 4.236339 16 C 4.825292 5.620680 5.495132 4.064218 3.705599 17 H 3.940126 4.847546 4.495600 3.312616 2.828361 18 H 5.619467 6.483552 6.164426 4.709403 4.151682 19 C 5.658702 6.395843 6.359603 5.214741 4.945964 20 H 6.189609 7.036428 6.737335 5.802074 5.346559 21 H 6.541513 7.196176 7.315815 5.980819 5.783126 22 C 5.390561 5.992390 6.146603 5.339850 5.281740 23 H 6.240315 6.868072 6.902722 6.313885 6.177295 24 H 5.759680 6.186491 6.644871 5.683355 5.813244 25 C 4.120547 4.729088 4.829817 4.365909 4.383214 26 C 3.678532 4.534766 4.110141 3.956414 3.682559 27 C 3.690355 3.983496 4.554276 4.181421 4.545286 28 C 2.466863 3.415339 2.740009 3.001825 2.770844 29 H 4.520852 5.466220 4.809381 4.630702 4.126072 30 C 2.495283 2.647375 3.373191 3.318664 3.867630 31 H 4.531728 4.636480 5.467625 4.960097 5.433292 32 C 1.473507 2.153459 2.146327 2.449600 2.771213 33 H 2.694684 3.760346 2.560069 3.101380 2.557040 34 H 2.740477 2.427574 3.661699 3.628184 4.408179 6 7 8 9 10 6 H 0.000000 7 C 2.162515 0.000000 8 H 3.063656 1.123589 0.000000 9 H 2.323339 1.118974 1.798239 0.000000 10 C 3.074346 1.519756 2.112448 2.172850 0.000000 11 H 3.394876 2.169059 2.914850 2.290627 1.120208 12 H 3.053224 2.183778 2.843928 2.991297 1.124872 13 C 4.455164 2.527843 2.415332 3.181171 1.527407 14 H 5.226228 3.427596 3.465232 3.900134 2.152957 15 H 4.768583 2.630926 2.160668 3.061795 2.192779 16 C 4.991232 3.306106 2.991601 4.237723 2.517832 17 H 4.313131 2.941807 2.681701 4.015083 2.511713 18 H 5.533080 4.075892 3.977771 4.992447 2.983294 19 C 6.230789 4.416985 3.769368 5.282219 3.881947 20 H 6.833239 5.224933 4.650765 6.179942 4.634384 21 H 6.928751 4.976292 4.358737 5.699589 4.272229 22 C 6.417179 4.598137 3.666163 5.383998 4.553257 23 H 7.414162 5.681819 4.748283 6.491500 5.619351 24 H 6.696800 4.713135 3.713449 5.302282 4.727154 25 C 5.470449 3.930280 2.965059 4.762687 4.300808 26 C 5.069531 3.970354 3.287290 4.971116 4.292134 27 C 5.189621 3.692968 2.614687 4.269636 4.477602 28 C 4.049823 3.488714 3.050071 4.455029 4.135572 29 H 5.717276 4.674372 4.107482 5.737880 4.700517 30 C 4.224107 3.204703 2.345652 3.690329 4.363797 31 H 5.895787 4.242018 3.126399 4.618600 4.987578 32 C 3.406489 2.922920 2.448413 3.643313 4.029887 33 H 4.018783 3.920527 3.756258 4.916991 4.424908 34 H 4.324573 3.464502 2.716252 3.625438 4.797316 11 12 13 14 15 11 H 0.000000 12 H 1.804005 0.000000 13 C 2.167648 2.167926 0.000000 14 H 2.300853 2.658833 1.124473 0.000000 15 H 2.703828 3.086682 1.119962 1.803858 0.000000 16 C 3.420747 2.571758 1.516889 2.161320 2.180684 17 H 3.584382 2.323117 2.146250 3.013597 2.764816 18 H 3.711162 2.719339 2.139830 2.281508 3.034201 19 C 4.746131 4.075384 2.615892 3.110089 2.728339 20 H 5.533274 4.583288 3.501151 3.900051 3.801004 21 H 4.938521 4.597876 2.800149 2.931519 2.779417 22 C 5.477315 4.913856 3.448706 4.177290 3.122912 23 H 6.556335 5.885785 4.485945 5.123613 4.209731 24 H 5.508543 5.311162 3.540219 4.177522 2.887970 25 C 5.329663 4.601453 3.655222 4.639826 3.377391 26 C 5.404957 4.252007 3.957027 4.957243 4.050605 27 C 5.394542 5.000010 4.066579 5.104653 3.507390 28 C 5.215366 4.003781 4.304308 5.372489 4.468070 29 H 5.807651 4.471223 4.246638 5.106960 4.525194 30 C 5.241826 4.823564 4.439507 5.543516 4.015918 31 H 5.779432 5.670312 4.417405 5.349292 3.624174 32 C 4.985328 4.178591 4.411214 5.528140 4.340327 33 H 5.471954 4.024162 4.786986 5.781212 5.156053 34 H 5.516391 5.385987 5.000920 6.060444 4.448800 16 17 18 19 20 16 C 0.000000 17 H 1.121973 0.000000 18 H 1.129652 1.805605 0.000000 19 C 1.518821 2.181633 2.115373 0.000000 20 H 2.123788 2.541885 2.267648 1.128765 0.000000 21 H 2.154257 3.099335 2.498044 1.124629 1.809564 22 C 2.651131 2.884281 3.521478 1.525527 2.135801 23 H 3.512462 3.713168 4.194337 2.160986 2.261374 24 H 3.191786 3.607183 4.111561 2.167618 3.008998 25 C 2.948149 2.625757 3.949008 2.496305 2.997491 26 C 2.974732 2.209232 3.764879 2.927259 3.049877 27 C 3.847901 3.518258 4.949410 3.607141 4.308166 28 C 3.631665 2.619267 4.392467 4.044253 4.257898 29 H 2.964556 2.278534 3.474656 2.801238 2.521212 30 C 4.402864 3.813503 5.469038 4.580258 5.248597 31 H 4.392682 4.293371 5.505009 3.962725 4.770780 32 C 4.201181 3.327593 5.116234 4.691037 5.178092 33 H 4.038527 2.929439 4.576348 4.635060 4.674208 34 H 5.223477 4.710430 6.304483 5.447350 6.207350 21 22 23 24 25 21 H 0.000000 22 C 2.155859 0.000000 23 H 2.647952 1.126322 0.000000 24 H 2.305928 1.123843 1.802568 0.000000 25 C 3.394648 1.471107 2.147033 2.128218 0.000000 26 C 4.021730 2.488444 2.949319 3.400512 1.404351 27 C 4.319308 2.489178 3.203299 2.550875 1.404729 28 C 5.115367 3.711080 4.299262 4.459449 2.418365 29 H 3.911542 2.715695 2.915641 3.792797 2.152652 30 C 5.374424 3.722301 4.480624 3.863810 2.423408 31 H 4.435760 2.718713 3.362467 2.330313 2.155024 32 C 5.636540 4.171849 4.918847 4.612877 2.788200 33 H 5.726633 4.549636 5.074280 5.385525 3.384620 34 H 6.132696 4.566208 5.345352 4.497453 3.391396 26 27 28 29 30 26 C 0.000000 27 C 2.420096 0.000000 28 C 1.393822 2.794813 0.000000 29 H 1.076446 3.395992 2.141727 0.000000 30 C 2.795257 1.397209 2.423665 3.871377 0.000000 31 H 3.397345 1.075896 3.869587 4.288781 2.142129 32 C 2.423030 2.424513 1.405681 3.393329 1.409604 33 H 2.140390 3.869097 1.075876 2.458101 3.400063 34 H 3.870499 2.143837 3.400294 4.946176 1.076228 31 32 33 34 31 H 0.000000 32 C 3.391676 0.000000 33 H 4.942864 2.152593 0.000000 34 H 2.458117 2.157256 4.292393 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9123202 0.7203530 0.5016384 Leave Link 202 at Fri May 8 10:31:06 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 Fri May 8 10:31:06 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= 442.734513528 ECS= 5.699504947 EG= 0.603465954 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 449.037484428 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 525.0455136714 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:31:06 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:31:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:31:07 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 Fri May 8 10:31:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.381534348457535E-01 DIIS: error= 1.66D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.381534348457535E-01 IErMin= 1 ErrMin= 1.66D-02 ErrMax= 1.66D-02 EMaxC= 1.00D-01 BMatC= 6.80D-03 BMatP= 6.80D-03 IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-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=2.12D-03 MaxDP=4.71D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.120720278300723E-01 Delta-E= -0.026081407016 Rises=F Damp=F DIIS: error= 7.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.120720278300723E-01 IErMin= 2 ErrMin= 7.40D-03 ErrMax= 7.40D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 6.80D-03 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.40D-02 Coeff-Com: -0.625D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.578D+00 0.158D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=3.34D-02 DE=-2.61D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.588767465910678E-02 Delta-E= -0.006184353171 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.588767465910678E-02 IErMin= 3 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.179D+00-0.583D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.177D+00-0.578D+00 0.140D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=5.70D-03 DE=-6.18D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.573011803339796E-02 Delta-E= -0.000157556626 Rises=F Damp=F DIIS: error= 6.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.573011803339796E-02 IErMin= 4 ErrMin= 6.99D-05 ErrMax= 6.99D-05 EMaxC= 1.00D-01 BMatC= 5.70D-07 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-01 0.223D+00-0.607D+00 0.145D+01 Coeff: -0.663D-01 0.223D+00-0.607D+00 0.145D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=3.93D-05 MaxDP=3.97D-04 DE=-1.58D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.572636120625702E-02 Delta-E= -0.000003756827 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.572636120625702E-02 IErMin= 5 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 5.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01-0.694D-01 0.198D+00-0.646D+00 0.150D+01 Coeff: 0.205D-01-0.694D-01 0.198D+00-0.646D+00 0.150D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.18D-04 DE=-3.76D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.572597562427291E-02 Delta-E= -0.000000385582 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.572597562427291E-02 IErMin= 6 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.147D-01-0.436D-01 0.180D+00-0.670D+00 0.152D+01 Coeff: -0.431D-02 0.147D-01-0.436D-01 0.180D+00-0.670D+00 0.152D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=6.41D-06 MaxDP=1.26D-04 DE=-3.86D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.572590256490457E-02 Delta-E= -0.000000073059 Rises=F Damp=F DIIS: error= 7.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.572590256490457E-02 IErMin= 7 ErrMin= 7.01D-06 ErrMax= 7.01D-06 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 5.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-03 0.184D-02-0.465D-02-0.128D-02 0.128D+00-0.862D+00 Coeff-Com: 0.174D+01 Coeff: -0.558D-03 0.184D-02-0.465D-02-0.128D-02 0.128D+00-0.862D+00 Coeff: 0.174D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=8.96D-05 DE=-7.31D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.572587946044223E-02 Delta-E= -0.000000023104 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.572587946044223E-02 IErMin= 8 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-03-0.200D-02 0.559D-02-0.191D-01 0.615D-01-0.345D-01 Coeff-Com: -0.550D+00 0.154D+01 Coeff: 0.595D-03-0.200D-02 0.559D-02-0.191D-01 0.615D-01-0.345D-01 Coeff: -0.550D+00 0.154D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=4.43D-05 DE=-2.31D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.572587541546454E-02 Delta-E= -0.000000004045 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.572587541546454E-02 IErMin= 9 ErrMin= 5.60D-07 ErrMax= 5.60D-07 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-05 0.348D-06 0.681D-04-0.387D-04-0.305D-02 0.257D-01 Coeff-Com: -0.174D-01-0.260D+00 0.126D+01 Coeff: -0.594D-05 0.348D-06 0.681D-04-0.387D-04-0.305D-02 0.257D-01 Coeff: -0.174D-01-0.260D+00 0.126D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=9.18D-06 DE=-4.04D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.572587517649481E-02 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.572587517649481E-02 IErMin=10 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04-0.588D-04 0.137D-03-0.370D-03 0.604D-03-0.237D-02 Coeff-Com: 0.469D-02 0.273D-01-0.299D+00 0.127D+01 Coeff: 0.195D-04-0.588D-04 0.137D-03-0.370D-03 0.604D-03-0.237D-02 Coeff: 0.469D-02 0.273D-01-0.299D+00 0.127D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=8.19D-08 MaxDP=1.27D-06 DE=-2.39D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.572587516307976E-02 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.572587516307976E-02 IErMin=11 ErrMin= 4.73D-08 ErrMax= 4.73D-08 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 2.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-05 0.154D-04-0.354D-04 0.111D-03-0.287D-03 0.108D-02 Coeff-Com: -0.140D-02-0.836D-02 0.801D-01-0.443D+00 0.137D+01 Coeff: -0.517D-05 0.154D-04-0.354D-04 0.111D-03-0.287D-03 0.108D-02 Coeff: -0.140D-02-0.836D-02 0.801D-01-0.443D+00 0.137D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=4.71D-07 DE=-1.34D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.572587516194289E-02 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.01D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.572587516194289E-02 IErMin=12 ErrMin= 2.01D-08 ErrMax= 2.01D-08 EMaxC= 1.00D-01 BMatC= 2.07D-14 BMatP= 1.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-05-0.141D-04 0.359D-04-0.117D-03 0.308D-03-0.760D-03 Coeff-Com: 0.120D-02 0.214D-02-0.325D-01 0.194D+00-0.830D+00 0.167D+01 Coeff: 0.445D-05-0.141D-04 0.359D-04-0.117D-03 0.308D-03-0.760D-03 Coeff: 0.120D-02 0.214D-02-0.325D-01 0.194D+00-0.830D+00 0.167D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.93D-07 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.572587516217027E-02 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.49D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.572587516194289E-02 IErMin=13 ErrMin= 6.49D-09 ErrMax= 6.49D-09 EMaxC= 1.00D-01 BMatC= 2.49D-15 BMatP= 2.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-06 0.266D-05-0.673D-05 0.261D-04-0.906D-04 0.266D-03 Coeff-Com: -0.462D-03-0.430D-03 0.845D-02-0.507D-01 0.257D+00-0.781D+00 Coeff-Com: 0.157D+01 Coeff: -0.851D-06 0.266D-05-0.673D-05 0.261D-04-0.906D-04 0.266D-03 Coeff: -0.462D-03-0.430D-03 0.845D-02-0.507D-01 0.257D+00-0.781D+00 Coeff: 0.157D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=4.62D-09 MaxDP=1.15D-07 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.62D-09 MaxDP=1.15D-07 DE= 2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.572587516217E-02 A.U. after 14 cycles Convg = 0.4618D-08 -V/T = 1.0000 KE=-1.241453466729D+02 PE=-8.744001727131D+02 EE= 4.735057315897D+02 Leave Link 502 at Fri May 8 10:31:07 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 Fri May 8 10:31:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:31:07 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 Fri May 8 10:31:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.70495225D-02 3.71076987D-01-7.29691398D-02 Cartesian Forces: Max 0.020709391 RMS 0.006210564 Leave Link 716 at Fri May 8 10:31:07 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:31:07 2009, MaxMem= 157286400 cpu: 0.0 (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 203.2906817708 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:31:07 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 7.932D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:31:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:31:08 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= -231.063136917191 Leave Link 401 at Fri May 8 10:31:08 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:31:10 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000531 CU -0.000332 UV -0.000518 TOTAL -230.750327 ITN= 1 MaxIt= 64 E= -230.7489471785 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7507526521 DE=-1.81D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7509951970 DE=-2.43D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7510442566 DE=-4.91D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7510566347 DE=-1.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7510601582 DE=-3.52D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7510612460 DE=-1.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7510616073 DE=-3.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7510617375 DE=-1.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7510617891 DE=-5.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7510618118 DE=-2.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7510618227 DE=-1.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7510618285 DE=-5.73D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7510618316 ( 1) 0.9328715 ( 3)-0.1684545 ( 31)-0.1497252 ( 17) 0.1408504 ( 13)-0.1200835 ( 36) 0.1173769 ( 64) 0.1160093 ( 60)-0.0428051 ( 101)-0.0416562 ( 29)-0.0407853 ( 42)-0.0365202 ( 69)-0.0359855 ( 67) 0.0358213 ( 40)-0.0334814 ( 78)-0.0312289 ( 11)-0.0306265 ( 14)-0.0294263 ( 105)-0.0291857 ( 142)-0.0275160 ( 135) 0.0159728 ( 171) 0.0154469 ( 57)-0.0145643 ( 53)-0.0142162 ( 160) 0.0135716 ( 50)-0.0121365 ( 51)-0.0117524 ( 91) 0.0114453 ( 145) 0.0114000 ( 84) 0.0109834 ( 163)-0.0106854 ( 116) 0.0106144 ( 98) 0.0101822 ( 133) 0.0087248 ( 110) 0.0086732 ( 131)-0.0079846 ( 122)-0.0074386 ( 146) 0.0071942 ( 126)-0.0067950 ( 93) 0.0067563 ( 121)-0.0062676 ( 82) 0.0062401 ( 55)-0.0060230 ( 46)-0.0057032 ( 175)-0.0054784 ( 128)-0.0040380 ( 119)-0.0036494 ( 70) 0.0029686 ( 71) 0.0028365 ( 62) 0.0027652 ( 73)-0.0026699 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195509D+01 2 0.178649D-05 0.189385D+01 3 -0.516090D-07 -0.153405D-06 0.188156D+01 4 -0.187401D-07 0.475146D-05 0.631828D-06 0.119696D+00 5 0.225363D-07 0.157048D-06 0.125473D-05 -0.153368D-06 0.107100D+00 6 -0.378041D-06 0.210050D-06 0.757320D-06 -0.171488D-06 -0.225802D-05 6 6 0.426981D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:31:35 2009, MaxMem= 157286400 cpu: 24.3 (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 Fri May 8 10:31:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 436311 TIMES. Leave Link 702 at Fri May 8 10:31:38 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= 878900 KCalc= 0 KAssym= 607009 1 0 177684 412884 46296 765 2 0 72612 266997 46803 1020 3 0 3072 18609 4881 135 4 0 99270 175809 30123 780 5 0 24138 59349 13239 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:31:46 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.75301060D-02 2.81516538D-01-1.86911961D-02 Cartesian Forces: Max 0.020017130 RMS 0.004464729 Leave Link 716 at Fri May 8 10:31:46 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:31:46 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= 86.013704196 ECS= 2.323677394 EG= 0.203940639 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.541322229 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 119.8257440640 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:31:46 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 Fri May 8 10:31:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:31:46 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. Leave Link 401 at Fri May 8 10:31:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.619636831536639E-01 DIIS: error= 4.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.619636831536639E-01 IErMin= 1 ErrMin= 4.24D-03 ErrMax= 4.24D-03 EMaxC= 1.00D-01 BMatC= 5.27D-04 BMatP= 5.27D-04 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.64D-03 MaxDP=9.89D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.597014328428145E-01 Delta-E= -0.002262250311 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.597014328428145E-01 IErMin= 2 ErrMin= 1.89D-03 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 5.27D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: -0.712D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.699D+00 0.170D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=8.14D-03 DE=-2.26D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.590347743122237E-01 Delta-E= -0.000666658531 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.590347743122237E-01 IErMin= 3 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: 0.281D+00-0.781D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.280D+00-0.779D+00 0.150D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=2.64D-04 MaxDP=1.42D-03 DE=-6.67D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.590145548626992E-01 Delta-E= -0.000020219450 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.590145548626992E-01 IErMin= 4 ErrMin= 5.06D-05 ErrMax= 5.06D-05 EMaxC= 1.00D-01 BMatC= 9.68D-08 BMatP= 2.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D+00 0.409D+00-0.867D+00 0.160D+01 Coeff: -0.145D+00 0.409D+00-0.867D+00 0.160D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=5.03D-05 MaxDP=3.14D-04 DE=-2.02D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.590137728429454E-01 Delta-E= -0.000000782020 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.590137728429454E-01 IErMin= 5 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 8.93D-09 BMatP= 9.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-01-0.187D+00 0.404D+00-0.876D+00 0.159D+01 Coeff: 0.661D-01-0.187D+00 0.404D+00-0.876D+00 0.159D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=1.63D-04 DE=-7.82D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.590136579085367E-01 Delta-E= -0.000000114934 Rises=F Damp=F DIIS: error= 8.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.590136579085367E-01 IErMin= 6 ErrMin= 8.86D-06 ErrMax= 8.86D-06 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 8.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.104D+00-0.225D+00 0.533D+00-0.149D+01 0.211D+01 Coeff: -0.369D-01 0.104D+00-0.225D+00 0.533D+00-0.149D+01 0.211D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.30D-04 DE=-1.15D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.590136200274856E-01 Delta-E= -0.000000037881 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.590136200274856E-01 IErMin= 7 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-02-0.104D-01 0.231D-01-0.700D-01 0.317D+00-0.789D+00 Coeff-Com: 0.152D+01 Coeff: 0.366D-02-0.104D-01 0.231D-01-0.700D-01 0.317D+00-0.789D+00 Coeff: 0.152D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=3.91D-05 DE=-3.79D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.590136170895192E-01 Delta-E= -0.000000002938 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.590136170895192E-01 IErMin= 8 ErrMin= 4.07D-07 ErrMax= 4.07D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.188D-02 0.383D-02-0.387D-02-0.271D-01 0.155D+00 Coeff-Com: -0.577D+00 0.145D+01 Coeff: 0.671D-03-0.188D-02 0.383D-02-0.387D-02-0.271D-01 0.155D+00 Coeff: -0.577D+00 0.145D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=5.94D-06 DE=-2.94D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.590136169753492E-01 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 8.50D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.590136169753492E-01 IErMin= 9 ErrMin= 8.50D-08 ErrMax= 8.50D-08 EMaxC= 1.00D-01 BMatC= 7.41D-13 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-03 0.843D-03-0.172D-02 0.221D-02 0.621D-02-0.466D-01 Coeff-Com: 0.191D+00-0.602D+00 0.145D+01 Coeff: -0.301D-03 0.843D-03-0.172D-02 0.221D-02 0.621D-02-0.466D-01 Coeff: 0.191D+00-0.602D+00 0.145D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=9.54D-07 DE=-1.14D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.590136169695086E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.590136169695086E-01 IErMin=10 ErrMin= 3.07D-08 ErrMax= 3.07D-08 EMaxC= 1.00D-01 BMatC= 5.66D-14 BMatP= 7.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.400D-03 0.823D-03-0.123D-02-0.131D-02 0.166D-01 Coeff-Com: -0.741D-01 0.242D+00-0.740D+00 0.156D+01 Coeff: 0.143D-03-0.400D-03 0.823D-03-0.123D-02-0.131D-02 0.166D-01 Coeff: -0.741D-01 0.242D+00-0.740D+00 0.156D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=4.35D-07 DE=-5.84D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.590136169688833E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.590136169688833E-01 IErMin=11 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 5.78D-15 BMatP= 5.66D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-04 0.154D-03-0.321D-03 0.567D-03-0.252D-03-0.388D-02 Coeff-Com: 0.209D-01-0.725D-01 0.256D+00-0.809D+00 0.161D+01 Coeff: -0.546D-04 0.154D-03-0.321D-03 0.567D-03-0.252D-03-0.388D-02 Coeff: 0.209D-01-0.725D-01 0.256D+00-0.809D+00 0.161D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.82D-07 DE=-6.25D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.590136169688122E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.97D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.590136169688122E-01 IErMin=12 ErrMin= 2.97D-09 ErrMax= 2.97D-09 EMaxC= 1.00D-01 BMatC= 4.31D-16 BMatP= 5.78D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-05-0.123D-04 0.277D-04-0.719D-04 0.200D-03-0.185D-03 Coeff-Com: -0.526D-03 0.401D-02-0.255D-01 0.150D+00-0.576D+00 0.145D+01 Coeff: 0.429D-05-0.123D-04 0.277D-04-0.719D-04 0.200D-03-0.185D-03 Coeff: -0.526D-03 0.401D-02-0.255D-01 0.150D+00-0.576D+00 0.145D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=4.73D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.69D-09 MaxDP=4.73D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.590136169688E-01 A.U. after 13 cycles Convg = 0.4690D-08 -V/T = 1.0012 KE=-4.958388558880D+01 PE=-1.691574488403D+02 EE= 9.897460398205D+01 Leave Link 502 at Fri May 8 10:31:46 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 Fri May 8 10:31:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:31:47 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 Fri May 8 10:31:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.48228096D-02 3.29223538D-01-1.98306195D-02 Cartesian Forces: Max 0.040911841 RMS 0.008927843 Leave Link 716 at Fri May 8 10:31:47 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.059013616969 ONIOM: gridpoint 2 method: high system: model energy: -230.751061831620 ONIOM: gridpoint 3 method: low system: real energy: 0.005725875162 ONIOM: extrapolated energy = -230.804349573426 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.97568190D-02 3.23369987D-01-7.18297164D-02 ONIOM: Dipole moment (Debye): X= 0.2281 Y= 0.8219 Z= -0.1826 Tot= 0.8723 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:31:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.97568190D-02 3.23369987D-01-7.18297164D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766560 0.000426784 -0.000360938 2 1 0.000541215 0.000456121 0.000588039 3 1 -0.000491959 0.000600920 0.000825157 4 6 -0.000995988 -0.000917782 0.002701826 5 1 0.000196656 -0.000292301 0.000167416 6 1 0.000167400 -0.000653523 -0.000563404 7 6 0.000656759 -0.003091654 -0.001912444 8 1 -0.005528688 -0.004265746 0.002459251 9 1 -0.001020674 0.000944715 0.000282662 10 6 0.000366349 -0.001263641 -0.002441680 11 1 0.000038524 0.000315491 0.000398227 12 1 0.000233413 0.001318261 0.001709156 13 6 0.002939427 0.001289807 -0.000145137 14 1 0.001089166 -0.001353377 0.001119763 15 1 -0.000781937 -0.000380124 -0.000363117 16 6 0.001397572 0.001232796 -0.002828878 17 1 0.000798617 0.000033309 -0.000579978 18 1 -0.002327715 -0.000562287 0.000170221 19 6 0.004029615 0.003523609 -0.001760257 20 1 0.000182540 0.001215564 0.000510616 21 1 -0.001001047 -0.000812530 0.000603352 22 6 -0.000602718 -0.002285937 -0.000060566 23 1 -0.001016331 0.000731807 0.000046362 24 1 0.000230877 0.000056953 0.000579690 25 6 0.000672563 -0.000946595 0.001760048 26 6 -0.001823373 -0.001748502 -0.000352819 27 6 -0.002070536 0.002325812 -0.001207338 28 6 0.001264121 -0.000741811 0.000209950 29 1 0.000043617 -0.000459698 -0.000019111 30 6 0.000172663 0.003318813 -0.002383609 31 1 -0.000117115 -0.000436180 0.000081095 32 6 0.003090238 0.003008544 0.000908659 33 1 0.000075541 -0.000348732 -0.000054208 34 1 0.000357770 -0.000238886 -0.000088006 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528688 RMS 0.001515382 Leave Link 716 at Fri May 8 10:31:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008213846 RMS 0.001907086 Search for a local minimum. Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19071D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.39D-03 DEPred=-2.74D-03 R= 8.70D-01 SS= 1.41D+00 RLast= 8.59D-01 DXNew= 4.0477D+00 2.5774D+00 Trust test= 8.70D-01 RLast= 8.59D-01 DXMaxT set to 2.58D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00276 0.00313 0.00454 0.00930 Eigenvalues --- 0.01061 0.01723 0.01751 0.01982 0.02070 Eigenvalues --- 0.02178 0.02219 0.02410 0.02588 0.02727 Eigenvalues --- 0.02809 0.03125 0.03203 0.03385 0.03549 Eigenvalues --- 0.04047 0.04447 0.04630 0.04659 0.04762 Eigenvalues --- 0.04884 0.05001 0.05231 0.05710 0.06022 Eigenvalues --- 0.06751 0.07873 0.08119 0.08185 0.08636 Eigenvalues --- 0.08733 0.08895 0.09291 0.09462 0.09702 Eigenvalues --- 0.09906 0.11352 0.12117 0.12491 0.12633 Eigenvalues --- 0.13277 0.13681 0.14613 0.15606 0.15645 Eigenvalues --- 0.15791 0.15817 0.16122 0.21103 0.21896 Eigenvalues --- 0.22136 0.22344 0.22868 0.23412 0.24053 Eigenvalues --- 0.25728 0.26869 0.27497 0.27671 0.28171 Eigenvalues --- 0.28873 0.31403 0.33486 0.35626 0.36836 Eigenvalues --- 0.37138 0.37158 0.37216 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 --- 0.37291 0.37726 0.38921 0.40090 0.42438 Eigenvalues --- 0.44596 0.45065 0.48044 0.51143 0.55531 Eigenvalues --- 0.753861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.33998040D-03 EMin= 8.43695511D-04 Quartic linear search produced a step of 0.15324. Iteration 1 RMS(Cart)= 0.08247769 RMS(Int)= 0.00240842 Iteration 2 RMS(Cart)= 0.00373385 RMS(Int)= 0.00032070 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00032066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11576 0.00030 -0.00005 -0.00178 -0.00183 2.11393 R2 2.12290 -0.00044 0.00023 -0.00314 -0.00291 2.11998 R3 2.91279 -0.00522 -0.00033 -0.00051 -0.00069 2.91209 R4 2.78452 0.00093 0.00057 0.00862 0.00901 2.79353 R5 2.12148 -0.00010 -0.00008 -0.00298 -0.00306 2.11842 R6 2.12055 -0.00057 0.00063 -0.00126 -0.00063 2.11992 R7 2.87817 -0.00315 0.00117 0.00616 0.00780 2.88596 R8 2.12328 0.00048 -0.00071 -0.00895 -0.00967 2.11361 R9 2.11455 0.00107 -0.00020 -0.00065 -0.00085 2.11371 R10 2.87192 0.00552 0.00134 0.00696 0.00843 2.88035 R11 2.11689 0.00040 0.00019 -0.00105 -0.00087 2.11602 R12 2.12570 -0.00181 0.00052 -0.00484 -0.00431 2.12139 R13 2.88638 0.00223 0.00041 0.00718 0.00788 2.89426 R14 2.12495 -0.00075 0.00071 -0.00162 -0.00091 2.12403 R15 2.11642 -0.00039 -0.00051 -0.00661 -0.00712 2.10930 R16 2.86650 -0.00130 0.00198 0.01281 0.01454 2.88104 R17 2.12022 -0.00053 -0.00097 -0.00891 -0.00989 2.11034 R18 2.13473 -0.00106 0.00079 -0.00201 -0.00122 2.13352 R19 2.87016 -0.00151 0.00023 0.00352 0.00396 2.87412 R20 2.13306 -0.00090 0.00018 -0.00494 -0.00476 2.12830 R21 2.12524 -0.00104 0.00005 -0.00537 -0.00533 2.11992 R22 2.88283 0.00206 -0.00068 0.00497 0.00432 2.88715 R23 2.12844 -0.00119 -0.00008 -0.00708 -0.00716 2.12128 R24 2.12376 0.00061 -0.00065 -0.00469 -0.00535 2.11841 R25 2.77999 0.00138 -0.00004 -0.00189 -0.00226 2.77773 R26 2.65384 0.00085 0.00035 0.00549 0.00558 2.65942 R27 2.65455 -0.00050 -0.00088 -0.00688 -0.00775 2.64680 R28 2.63394 0.00001 -0.00030 0.00092 0.00052 2.63446 R29 2.03419 0.00006 -0.00005 -0.00067 -0.00073 2.03346 R30 2.64034 -0.00147 0.00081 -0.00070 -0.00007 2.64027 R31 2.03315 -0.00002 -0.00011 -0.00083 -0.00094 2.03221 R32 2.65635 0.00138 -0.00019 0.00164 0.00160 2.65795 R33 2.03311 -0.00001 -0.00007 -0.00081 -0.00088 2.03224 R34 2.66377 -0.00308 -0.00048 -0.00756 -0.00823 2.65554 R35 2.03378 -0.00028 -0.00005 -0.00105 -0.00110 2.03268 A1 1.87768 -0.00034 0.00017 0.00355 0.00366 1.88134 A2 1.92207 -0.00093 0.00051 -0.00859 -0.00793 1.91414 A3 1.94713 0.00114 0.00009 -0.01093 -0.01054 1.93660 A4 1.88650 0.00193 -0.00107 0.01075 0.00989 1.89639 A5 1.93314 0.00076 -0.00018 0.01659 0.01649 1.94963 A6 1.89650 -0.00249 0.00044 -0.01056 -0.01113 1.88537 A7 1.87435 0.00222 -0.00133 -0.00144 -0.00331 1.87104 A8 1.88299 0.00243 -0.00132 0.00122 -0.00004 1.88294 A9 2.01837 -0.00821 0.00404 -0.01271 -0.00787 2.01050 A10 1.87534 -0.00122 0.00000 0.00348 0.00357 1.87891 A11 1.91013 0.00290 0.00017 0.00455 0.00465 1.91478 A12 1.89768 0.00222 -0.00177 0.00583 0.00361 1.90129 A13 1.94463 -0.00530 0.00257 -0.02018 -0.01766 1.92697 A14 1.90659 -0.00074 -0.00103 -0.00869 -0.01015 1.89644 A15 1.99328 0.00292 -0.00446 0.01379 0.00852 2.00180 A16 1.86083 0.00022 0.00026 0.00540 0.00580 1.86663 A17 1.83454 0.00506 0.00545 0.03714 0.04266 1.87720 A18 1.91869 -0.00221 -0.00217 -0.02705 -0.02876 1.88993 A19 1.91229 -0.00267 -0.00334 -0.02202 -0.02484 1.88745 A20 1.92750 -0.00175 0.00134 0.01459 0.01534 1.94284 A21 1.95668 0.00783 0.00380 0.00824 0.01192 1.96860 A22 1.86642 0.00096 -0.00093 -0.00356 -0.00440 1.86203 A23 1.90141 -0.00277 -0.00115 0.00069 -0.00068 1.90072 A24 1.89714 -0.00193 0.00011 0.00155 0.00162 1.89876 A25 1.87772 0.00069 -0.00093 0.00905 0.00802 1.88573 A26 1.93572 -0.00041 0.00040 -0.00375 -0.00313 1.93259 A27 1.94773 0.00062 0.00111 -0.00130 -0.00039 1.94734 A28 1.86698 -0.00011 -0.00045 -0.00084 -0.00131 1.86567 A29 1.90094 -0.00057 -0.00126 -0.00843 -0.00918 1.89176 A30 1.93180 -0.00024 0.00097 0.00524 0.00584 1.93764 A31 1.88334 0.00142 -0.00106 -0.00156 -0.00315 1.88020 A32 1.86745 0.00255 -0.00028 0.00153 0.00171 1.86915 A33 2.07725 -0.00644 0.00009 -0.01304 -0.01286 2.06439 A34 1.86097 -0.00158 0.00166 0.00706 0.00873 1.86970 A35 1.92869 0.00195 0.00098 -0.00021 0.00080 1.92949 A36 1.83372 0.00247 -0.00119 0.00878 0.00740 1.84112 A37 1.84533 0.00064 0.00038 0.00770 0.00787 1.85321 A38 1.88913 0.00316 -0.00036 0.00031 0.00038 1.88951 A39 2.11380 -0.00640 0.00014 -0.01468 -0.01514 2.09866 A40 1.86475 -0.00084 0.00063 0.00628 0.00684 1.87159 A41 1.85338 0.00390 -0.00125 0.00811 0.00751 1.86090 A42 1.88354 -0.00002 0.00054 -0.00478 -0.00461 1.87893 A43 1.88866 0.00028 0.00063 0.01298 0.01386 1.90252 A44 1.89993 -0.00213 0.00008 -0.01376 -0.01360 1.88633 A45 1.96893 0.00336 -0.00263 0.00211 -0.00120 1.96773 A46 1.85820 0.00049 0.00085 0.00681 0.00764 1.86584 A47 1.93389 -0.00031 0.00009 -0.00161 -0.00095 1.93294 A48 1.91061 -0.00186 0.00119 -0.00634 -0.00548 1.90514 A49 2.09162 0.00464 -0.00147 0.00903 0.00806 2.09968 A50 2.09218 -0.00300 0.00074 -0.00741 -0.00753 2.08465 A51 2.07654 -0.00166 0.00036 -0.00122 -0.00057 2.07597 A52 2.08737 -0.00026 0.00003 0.00092 0.00060 2.08797 A53 2.09106 0.00015 -0.00062 -0.00253 -0.00301 2.08805 A54 2.08869 0.00021 0.00060 0.00427 0.00495 2.09363 A55 2.08992 0.00149 -0.00022 0.00084 0.00059 2.09051 A56 2.09515 -0.00056 0.00007 0.00030 0.00027 2.09542 A57 2.08509 -0.00079 0.00032 0.00192 0.00210 2.08720 A58 2.09237 0.00098 -0.00015 -0.00227 -0.00237 2.09000 A59 2.08726 -0.00048 0.00062 0.00394 0.00443 2.09170 A60 2.08977 -0.00033 -0.00021 0.00126 0.00091 2.09068 A61 2.08550 0.00111 -0.00005 0.00302 0.00273 2.08823 A62 2.08745 -0.00058 0.00043 0.00116 0.00156 2.08900 A63 2.09114 -0.00029 -0.00028 -0.00069 -0.00092 2.09022 A64 2.05769 0.00370 0.00034 0.02232 0.02183 2.07952 A65 2.09194 -0.00194 0.00088 -0.01063 -0.00989 2.08205 A66 2.07405 -0.00139 0.00026 -0.00024 0.00017 2.07422 D1 -2.89174 -0.00125 -0.01538 -0.05699 -0.07239 -2.96413 D2 -0.87503 -0.00033 -0.01674 -0.05306 -0.06994 -0.94497 D3 1.25343 -0.00116 -0.01730 -0.05319 -0.07061 1.18282 D4 -0.84502 -0.00106 -0.01551 -0.05127 -0.06670 -0.91172 D5 1.17169 -0.00013 -0.01687 -0.04733 -0.06425 1.10744 D6 -2.98303 -0.00096 -0.01743 -0.04746 -0.06492 -3.04795 D7 1.25388 -0.00045 -0.01609 -0.03115 -0.04756 1.20632 D8 -3.01259 0.00047 -0.01746 -0.02722 -0.04511 -3.05770 D9 -0.88414 -0.00036 -0.01801 -0.02735 -0.04578 -0.92991 D10 3.03222 -0.00055 0.00336 -0.06581 -0.06241 2.96980 D11 -0.47709 0.00028 0.00762 -0.03176 -0.02414 -0.50123 D12 0.94109 -0.00139 0.00321 -0.07420 -0.07108 0.87001 D13 -2.56822 -0.00056 0.00747 -0.04015 -0.03281 -2.60102 D14 -1.12865 -0.00266 0.00435 -0.09063 -0.08603 -1.21468 D15 1.64523 -0.00183 0.00861 -0.05659 -0.04776 1.59747 D16 0.47632 -0.00273 -0.02291 -0.06571 -0.08875 0.38757 D17 -1.57504 0.00063 -0.02412 -0.05485 -0.07936 -1.65440 D18 2.55163 0.00201 -0.01700 -0.02260 -0.04020 2.51143 D19 -1.64260 -0.00209 -0.02411 -0.05837 -0.08244 -1.72504 D20 2.58922 0.00127 -0.02532 -0.04751 -0.07306 2.51617 D21 0.43272 0.00264 -0.01820 -0.01526 -0.03390 0.39882 D22 2.59691 -0.00353 -0.02319 -0.06842 -0.09147 2.50544 D23 0.54555 -0.00016 -0.02440 -0.05756 -0.08208 0.46347 D24 -1.61096 0.00121 -0.01727 -0.02532 -0.04293 -1.65388 D25 1.90744 -0.00030 0.02012 0.08423 0.10394 2.01138 D26 -0.14407 0.00118 0.02247 0.09323 0.11541 -0.02866 D27 -2.26248 -0.00048 0.01892 0.07537 0.09375 -2.16873 D28 -2.23911 -0.00161 0.02456 0.09344 0.11808 -2.12103 D29 1.99257 -0.00013 0.02692 0.10245 0.12955 2.12212 D30 -0.12584 -0.00179 0.02337 0.08459 0.10789 -0.01796 D31 -0.24253 0.00026 0.02672 0.10657 0.13300 -0.10953 D32 -2.29404 0.00174 0.02908 0.11558 0.14447 -2.14957 D33 1.87073 0.00008 0.02553 0.09771 0.12281 1.99354 D34 -2.65452 0.00068 0.00912 0.03209 0.04077 -2.61375 D35 -0.61826 0.00073 0.00825 0.03435 0.04219 -0.57607 D36 1.54439 0.00057 0.01059 0.03745 0.04719 1.59157 D37 -0.53500 0.00051 0.00662 0.01017 0.01670 -0.51829 D38 1.50127 0.00056 0.00575 0.01243 0.01812 1.51939 D39 -2.61927 0.00040 0.00809 0.01553 0.02312 -2.59615 D40 1.49289 -0.00092 0.00495 0.00715 0.01199 1.50488 D41 -2.75403 -0.00087 0.00408 0.00941 0.01340 -2.74062 D42 -0.59138 -0.00103 0.00642 0.01251 0.01840 -0.57298 D43 -0.45485 -0.00059 -0.01038 -0.08441 -0.09489 -0.54974 D44 1.54190 -0.00047 -0.00911 -0.07624 -0.08547 1.45643 D45 -2.66943 0.00062 -0.01085 -0.07196 -0.08277 -2.75220 D46 -2.52532 -0.00146 -0.00911 -0.08942 -0.09870 -2.62402 D47 -0.52857 -0.00134 -0.00783 -0.08125 -0.08928 -0.61785 D48 1.54328 -0.00025 -0.00958 -0.07697 -0.08658 1.45670 D49 1.71001 -0.00084 -0.00838 -0.08637 -0.09495 1.61506 D50 -2.57643 -0.00072 -0.00710 -0.07820 -0.08553 -2.66196 D51 -0.50458 0.00037 -0.00885 -0.07392 -0.08283 -0.58741 D52 -2.85053 -0.00179 0.01396 0.00259 0.01592 -2.83461 D53 -0.85755 -0.00099 0.01470 0.01370 0.02784 -0.82971 D54 1.32861 -0.00325 0.01524 -0.00503 0.00938 1.33798 D55 1.23961 -0.00014 0.01446 0.01621 0.03049 1.27009 D56 -3.05060 0.00065 0.01520 0.02732 0.04241 -3.00819 D57 -0.86445 -0.00161 0.01574 0.00859 0.02395 -0.84050 D58 -0.76134 -0.00053 0.01270 0.00338 0.01589 -0.74545 D59 1.23163 0.00026 0.01344 0.01449 0.02782 1.25945 D60 -2.86539 -0.00200 0.01398 -0.00425 0.00935 -2.85604 D61 2.62090 0.00024 -0.01342 -0.03299 -0.04671 2.57419 D62 -1.64952 -0.00015 -0.01204 -0.02527 -0.03758 -1.68709 D63 0.47489 -0.00179 -0.01222 -0.04163 -0.05469 0.42020 D64 0.52077 0.00039 -0.01293 -0.04037 -0.05338 0.46739 D65 2.53354 0.00000 -0.01155 -0.03265 -0.04424 2.48930 D66 -1.62524 -0.00165 -0.01173 -0.04901 -0.06136 -1.68660 D67 -1.47355 -0.00053 -0.01330 -0.04931 -0.06274 -1.53629 D68 0.53921 -0.00092 -0.01192 -0.04158 -0.05360 0.48561 D69 2.66363 -0.00257 -0.01210 -0.05794 -0.07072 2.59291 D70 0.74539 0.00252 0.00326 0.11637 0.11976 0.86515 D71 -2.16589 0.00284 0.00510 0.11453 0.12004 -2.04586 D72 -1.37520 0.00002 0.00426 0.09927 0.10335 -1.27185 D73 1.99671 0.00034 0.00609 0.09743 0.10362 2.10033 D74 2.86375 0.00073 0.00245 0.09575 0.09791 2.96166 D75 -0.04753 0.00105 0.00428 0.09391 0.09818 0.05065 D76 -2.62908 -0.00023 0.00123 -0.00737 -0.00557 -2.63465 D77 0.32031 0.00038 0.00135 0.00886 0.01059 0.33089 D78 0.28426 -0.00073 -0.00054 -0.00638 -0.00677 0.27749 D79 -3.04954 -0.00013 -0.00042 0.00986 0.00939 -3.04015 D80 2.66072 0.00093 -0.00030 0.00998 0.00909 2.66981 D81 -0.30725 0.00014 -0.00139 -0.01039 -0.01201 -0.31926 D82 -0.25255 0.00042 0.00175 0.00679 0.00820 -0.24434 D83 3.06267 -0.00037 0.00066 -0.01358 -0.01290 3.04977 D84 -0.03814 -0.00016 -0.00055 0.00368 0.00328 -0.03487 D85 2.92541 0.00083 0.00107 0.02258 0.02361 2.94902 D86 -2.98779 -0.00076 -0.00054 -0.01177 -0.01205 -2.99984 D87 -0.02423 0.00023 0.00108 0.00712 0.00828 -0.01595 D88 -0.02445 0.00016 -0.00175 -0.00474 -0.00637 -0.03082 D89 -2.95699 -0.00113 -0.00227 -0.02346 -0.02537 -2.98236 D90 2.94452 0.00097 -0.00069 0.01535 0.01445 2.95897 D91 0.01199 -0.00032 -0.00120 -0.00337 -0.00455 0.00743 D92 2.53916 0.00153 0.00491 0.02988 0.03465 2.57382 D93 -0.23857 0.00084 0.00055 -0.00150 -0.00125 -0.23982 D94 -0.42413 0.00055 0.00319 0.01068 0.01397 -0.41016 D95 3.08132 -0.00014 -0.00117 -0.02070 -0.02193 3.05939 D96 -2.50086 -0.00274 -0.00368 -0.03635 -0.03924 -2.54010 D97 0.26960 -0.00084 0.00064 0.00269 0.00345 0.27305 D98 0.43122 -0.00148 -0.00307 -0.01737 -0.01992 0.41130 D99 -3.08150 0.00042 0.00124 0.02167 0.02277 -3.05873 Item Value Threshold Converged? Maximum Force 0.008214 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.323464 0.001800 NO RMS Displacement 0.082556 0.001200 NO Predicted change in Energy=-3.015330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:31:47 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 -2.846817 -0.225624 0.249633 2 1 0 -3.342470 -0.166366 1.250724 3 1 0 -3.588710 -0.652650 -0.475476 4 6 0 -2.456274 1.189028 -0.220426 5 1 0 -2.139943 1.106556 -1.292723 6 1 0 -3.376325 1.829926 -0.185471 7 6 0 -1.352155 1.862290 0.591939 8 1 0 -0.739259 1.095312 1.127741 9 1 0 -1.825592 2.506171 1.374480 10 6 0 -0.397285 2.725600 -0.224240 11 1 0 -0.517702 3.788219 0.107696 12 1 0 -0.654621 2.698000 -1.316588 13 6 0 1.068156 2.315021 -0.052094 14 1 0 1.704103 3.233164 -0.178341 15 1 0 1.252542 1.932105 0.980024 16 6 0 1.489893 1.290135 -1.099042 17 1 0 0.594788 0.670669 -1.348365 18 1 0 1.767798 1.863134 -2.031298 19 6 0 2.686653 0.401633 -0.796521 20 1 0 3.019520 -0.023752 -1.784791 21 1 0 3.519152 1.050574 -0.416678 22 6 0 2.545422 -0.779425 0.162320 23 1 0 3.234545 -1.602074 -0.166976 24 1 0 2.893375 -0.448641 1.175325 25 6 0 1.162558 -1.267495 0.262912 26 6 0 0.418687 -1.538212 -0.900651 27 6 0 0.496094 -1.199112 1.492914 28 6 0 -0.968798 -1.404438 -0.878415 29 1 0 0.929295 -1.686319 -1.836198 30 6 0 -0.897562 -1.104612 1.522653 31 1 0 1.056066 -1.077734 2.402960 32 6 0 -1.615881 -1.041478 0.316516 33 1 0 -1.524232 -1.434939 -1.798781 34 1 0 -1.398272 -0.904582 2.453400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118645 0.000000 3 H 1.121846 1.810213 0.000000 4 C 1.541013 2.187857 2.176979 0.000000 5 H 2.157137 3.087964 2.421079 1.121021 0.000000 6 H 2.166791 2.459468 2.508464 1.121814 1.810501 7 C 2.590477 2.917326 3.530789 1.527185 2.178002 8 H 2.637755 2.895456 3.707432 2.185058 2.796550 9 H 3.125842 3.075498 4.063135 2.162487 3.028484 10 C 3.864517 4.383275 4.654126 2.569144 2.607646 11 H 4.642829 4.992450 5.430699 3.259066 3.432806 12 H 3.975720 4.692570 4.532461 2.593168 2.177027 13 C 4.676850 5.225728 5.538296 3.703754 3.645744 14 H 5.732125 6.250354 6.572801 4.635623 4.532218 15 H 4.689777 5.058754 5.677778 3.968445 4.166038 16 C 4.787850 5.567273 5.473158 4.044060 3.639633 17 H 3.898921 4.791440 4.473787 3.293922 2.769811 18 H 5.555199 6.403544 6.118981 4.645046 4.048252 19 C 5.666320 6.392508 6.371402 5.234651 4.902975 20 H 6.212370 7.050504 6.765983 5.822575 5.304694 21 H 6.526731 7.165405 7.309318 5.980250 5.726775 22 C 5.421306 6.018948 6.168503 5.388716 5.256113 23 H 6.249092 6.879554 6.895897 6.338654 6.122835 24 H 5.818630 6.242686 6.692099 5.766180 5.817577 25 C 4.142555 4.741681 4.847453 4.400462 4.354610 26 C 3.702642 4.544962 4.126042 4.020689 3.700690 27 C 3.697090 3.982435 4.567143 4.165959 4.474882 28 C 2.487780 3.420581 2.755265 3.061307 2.801486 29 H 4.554486 5.485191 4.830364 4.726565 4.185181 30 C 2.488532 2.632836 3.382169 3.275468 3.789342 31 H 4.538216 4.637387 5.480879 4.935271 5.351978 32 C 1.478274 2.149343 2.161133 2.443302 2.734656 33 H 2.721704 3.770245 2.573943 3.200798 2.663529 34 H 2.723207 2.402353 3.666034 3.556953 4.316039 6 7 8 9 10 6 H 0.000000 7 C 2.168566 0.000000 8 H 3.036166 1.118473 0.000000 9 H 2.301202 1.118525 1.797644 0.000000 10 C 3.111015 1.524215 2.145376 2.155022 0.000000 11 H 3.477439 2.154067 2.888135 2.226873 1.119750 12 H 3.072564 2.197144 2.924127 2.941058 1.122590 13 C 4.472865 2.545123 2.479203 3.231939 1.531576 14 H 5.270662 3.437054 3.499468 3.924096 2.162304 15 H 4.774435 2.634375 2.165482 3.155956 2.191305 16 C 4.980569 3.356191 3.156840 4.311555 2.527307 17 H 4.297202 2.995886 2.844487 4.079363 2.543739 18 H 5.465362 4.076209 4.105413 4.992522 2.949049 19 C 6.258842 4.513680 3.990094 5.431638 3.903716 20 H 6.848414 5.321423 4.885035 6.313210 4.654977 21 H 6.943231 5.040419 4.530043 5.821795 4.263944 22 C 6.480491 4.728037 3.903307 5.600914 4.592837 23 H 7.448663 5.797895 4.974264 6.697668 5.649977 24 H 6.808288 4.868806 3.947415 5.571287 4.781531 25 C 5.513304 4.028349 3.153996 4.940160 4.314537 26 C 5.124251 4.114258 3.520037 5.154614 4.393567 27 C 5.194966 3.687812 2.631316 4.374171 4.376083 28 C 4.091145 3.602834 3.213425 4.593746 4.220401 29 H 5.798901 4.867596 4.393914 5.956076 4.880907 30 C 4.203982 3.142513 2.240687 3.731079 4.239391 31 H 5.899200 4.209877 3.093785 4.712335 4.845592 32 C 3.405307 2.928699 2.447943 3.707975 3.996032 33 H 4.085628 4.076379 3.947516 5.068802 4.589038 34 H 4.284142 3.335078 2.488222 3.602764 4.620601 11 12 13 14 15 11 H 0.000000 12 H 1.798864 0.000000 13 C 2.170435 2.171078 0.000000 14 H 2.307883 2.673123 1.123990 0.000000 15 H 2.709221 3.081931 1.116195 1.799576 0.000000 16 C 3.424483 2.574559 1.524583 2.160772 2.188830 17 H 3.616195 2.381619 2.146693 3.027526 2.728600 18 H 3.674882 2.660061 2.147312 2.305317 3.055865 19 C 4.749154 4.087528 2.614337 3.060248 2.748660 20 H 5.533947 4.596353 3.504271 3.862447 3.819920 21 H 4.905696 4.576487 2.781929 2.848667 2.804531 22 C 5.499916 4.951761 3.435678 4.113968 3.113290 23 H 6.573436 5.910826 4.477731 5.071677 4.211219 24 H 5.543128 5.357170 3.532112 4.099081 2.898004 25 C 5.329878 4.639193 3.597577 4.554547 3.280211 26 C 5.501313 4.389816 3.998657 4.994001 4.034272 27 C 5.274474 4.940134 3.881164 4.888501 3.261869 28 C 5.304676 4.137717 4.320458 5.398319 4.418220 29 H 5.986910 4.690527 4.383267 5.248822 4.596585 30 C 5.107464 4.751860 4.247089 5.336510 3.760192 31 H 5.605575 5.569350 4.187866 5.066252 3.335038 32 C 4.957376 4.192225 4.313468 5.435047 4.184530 33 H 5.650587 4.250872 4.881965 5.902470 5.173898 34 H 5.319784 5.267298 4.767243 5.802735 4.152643 16 17 18 19 20 16 C 0.000000 17 H 1.116742 0.000000 18 H 1.129009 1.806744 0.000000 19 C 1.520917 2.180094 2.122488 0.000000 20 H 2.129860 2.559689 2.277699 1.126246 0.000000 21 H 2.154275 3.092616 2.516842 1.121811 1.809846 22 C 2.643530 2.861802 3.521332 1.527815 2.141740 23 H 3.503916 3.678228 4.199371 2.170566 2.270389 24 H 3.188393 3.592405 4.110190 2.157285 2.993114 25 C 2.916082 2.583612 3.928174 2.496247 3.031219 26 C 3.030905 2.260666 3.829833 2.986220 3.136818 27 C 3.728568 3.402747 4.838869 3.549992 4.300291 28 C 3.654389 2.640402 4.415329 4.078102 4.316768 29 H 3.117202 2.430076 3.652365 2.920407 2.671294 30 C 4.278789 3.690728 5.342493 4.527023 5.239368 31 H 4.249591 4.164388 5.368232 3.883815 4.743763 32 C 4.133528 3.254279 5.039671 4.672603 5.190202 33 H 4.123180 3.021044 4.665706 4.702029 4.757870 34 H 5.077216 4.572431 6.147908 5.380967 6.185064 21 22 23 24 25 21 H 0.000000 22 C 2.152274 0.000000 23 H 2.679532 1.122532 0.000000 24 H 2.274580 1.121012 1.802380 0.000000 25 C 3.374732 1.469913 2.142400 2.121025 0.000000 26 C 4.068037 2.495730 2.910570 3.408947 1.407306 27 C 4.224512 2.479187 3.227496 2.532001 1.400627 28 C 5.136339 3.717998 4.267704 4.477474 2.421582 29 H 4.026534 2.725508 2.847381 3.802463 2.153157 30 C 5.283294 3.716234 4.491840 3.862919 2.420243 31 H 4.306604 2.706961 3.409585 2.297509 2.151082 32 C 5.593104 4.172396 4.906594 4.628434 2.788132 33 H 5.789966 4.564833 5.033556 5.416027 3.390790 34 H 6.020053 4.562613 5.368041 4.501066 3.389366 26 27 28 29 30 26 C 0.000000 27 C 2.418704 0.000000 28 C 1.394096 2.794864 0.000000 29 H 1.076060 3.392347 2.144659 0.000000 30 C 2.791580 1.397173 2.420763 3.867515 0.000000 31 H 3.395899 1.075400 3.869655 4.284496 2.142972 32 C 2.422335 2.422642 1.406526 3.395279 1.405252 33 H 2.142951 3.869443 1.075413 2.466656 3.396138 34 H 3.866844 2.144272 3.396365 4.942604 1.075646 31 32 33 34 31 H 0.000000 32 C 3.390260 0.000000 33 H 4.943699 2.153531 0.000000 34 H 2.460956 2.152293 4.286979 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9189695 0.7140101 0.5026561 Leave Link 202 at Fri May 8 10:31:47 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 Fri May 8 10:31:47 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= 442.479998859 ECS= 5.700190741 EG= 0.604949769 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 448.785139369 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 524.7931686123 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:31:47 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:31:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:31:48 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 Fri May 8 10:31:48 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.318209406012784E-01 DIIS: error= 1.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.318209406012784E-01 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 5.81D-03 BMatP= 5.81D-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=2.03D-03 MaxDP=2.30D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.874316452780022E-02 Delta-E= -0.023077776073 Rises=F Damp=F DIIS: error= 4.47D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.874316452780022E-02 IErMin= 2 ErrMin= 4.47D-03 ErrMax= 4.47D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 5.81D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.47D-02 Coeff-Com: -0.643D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.614D+00 0.161D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.53D-03 MaxDP=1.72D-02 DE=-2.31D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.277906089013413E-02 Delta-E= -0.005964103638 Rises=F Damp=F DIIS: error= 7.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.277906089013413E-02 IErMin= 3 ErrMin= 7.41D-04 ErrMax= 7.41D-04 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.41D-03 Coeff-Com: 0.232D+00-0.708D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.230D+00-0.702D+00 0.147D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.14D-04 MaxDP=3.69D-03 DE=-5.96D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.258034372120619E-02 Delta-E= -0.000198717169 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.258034372120619E-02 IErMin= 4 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 2.94D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.921D-01 0.291D+00-0.706D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.920D-01 0.290D+00-0.705D+00 0.151D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=5.38D-05 MaxDP=6.52D-04 DE=-1.99D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.257393978165510E-02 Delta-E= -0.000006403940 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.257393978165510E-02 IErMin= 5 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-01-0.580D-01 0.148D+00-0.462D+00 0.135D+01 Coeff: 0.183D-01-0.580D-01 0.148D+00-0.462D+00 0.135D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.28D-04 DE=-6.40D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.257364112542291E-02 Delta-E= -0.000000298656 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.257364112542291E-02 IErMin= 6 ErrMin= 8.08D-06 ErrMax= 8.08D-06 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 4.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-02 0.151D-01-0.386D-01 0.133D+00-0.529D+00 0.142D+01 Coeff: -0.479D-02 0.151D-01-0.386D-01 0.133D+00-0.529D+00 0.142D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=7.07D-05 DE=-2.99D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.257360884586433E-02 Delta-E= -0.000000032280 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.257360884586433E-02 IErMin= 7 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 7.33D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.398D-02 0.995D-02-0.378D-01 0.196D+00-0.909D+00 Coeff-Com: 0.174D+01 Coeff: 0.127D-02-0.398D-02 0.995D-02-0.378D-01 0.196D+00-0.909D+00 Coeff: 0.174D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=5.49D-05 DE=-3.23D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.257359798229118E-02 Delta-E= -0.000000010864 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.257359798229118E-02 IErMin= 8 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 7.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.129D-02 0.322D-02-0.902D-02 0.235D-01 0.481D-01 Coeff-Com: -0.697D+00 0.163D+01 Coeff: 0.409D-03-0.129D-02 0.322D-02-0.902D-02 0.235D-01 0.481D-01 Coeff: -0.697D+00 0.163D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.38D-05 DE=-1.09D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.257359532292867E-02 Delta-E= -0.000000002659 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.257359532292867E-02 IErMin= 9 ErrMin= 6.20D-07 ErrMax= 6.20D-07 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-04 0.261D-03-0.690D-03 0.190D-02-0.486D-02 0.271D-01 Coeff-Com: 0.538D-02-0.405D+00 0.138D+01 Coeff: -0.806D-04 0.261D-03-0.690D-03 0.190D-02-0.486D-02 0.271D-01 Coeff: 0.538D-02-0.405D+00 0.138D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=1.06D-05 DE=-2.66D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.257359506520061E-02 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.257359506520061E-02 IErMin=10 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 2.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.722D-05-0.232D-04 0.681D-04-0.253D-03 0.692D-03-0.485D-02 Coeff-Com: 0.245D-01-0.238D-01-0.243D+00 0.125D+01 Coeff: 0.722D-05-0.232D-04 0.681D-04-0.253D-03 0.692D-03-0.485D-02 Coeff: 0.245D-01-0.238D-01-0.243D+00 0.125D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.05D-06 DE=-2.58D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.257359505019394E-02 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.257359505019394E-02 IErMin=11 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-05 0.473D-05-0.145D-04 0.462D-04-0.143D-03 0.747D-03 Coeff-Com: -0.379D-02 0.702D-02 0.373D-01-0.342D+00 0.130D+01 Coeff: -0.144D-05 0.473D-05-0.145D-04 0.462D-04-0.143D-03 0.747D-03 Coeff: -0.379D-02 0.702D-02 0.373D-01-0.342D+00 0.130D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=3.17D-07 DE=-1.50D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.257359504780652E-02 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.257359504780652E-02 IErMin=12 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 1.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-07 0.760D-07 0.117D-05-0.285D-05-0.171D-04-0.351D-04 Coeff-Com: 0.138D-02-0.321D-02-0.126D-01 0.115D+00-0.595D+00 0.149D+01 Coeff: -0.674D-07 0.760D-07 0.117D-05-0.285D-05-0.171D-04-0.351D-04 Coeff: 0.138D-02-0.321D-02-0.126D-01 0.115D+00-0.595D+00 0.149D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=1.84D-07 DE=-2.39D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=8.39D-09 MaxDP=1.84D-07 DE=-2.39D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.257359504781E-02 A.U. after 13 cycles Convg = 0.8387D-08 -V/T = 1.0000 KE=-1.241439896172D+02 PE=-8.739113775029D+02 EE= 4.732647721028D+02 Leave Link 502 at Fri May 8 10:31:48 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 Fri May 8 10:31:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:31:48 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 Fri May 8 10:31:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.70803820D-02 3.47969080D-01-8.69549518D-02 Cartesian Forces: Max 0.016896195 RMS 0.005957701 Leave Link 716 at Fri May 8 10:31:48 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:31:48 2009, MaxMem= 157286400 cpu: 0.0 (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 203.3475203866 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:31:49 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 7.650D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:31:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:31:49 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= -231.065237309260 Leave Link 401 at Fri May 8 10:31:49 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:31:51 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.002775 CU -0.001415 UV -0.002640 TOTAL -230.749230 ITN= 1 MaxIt= 64 E= -230.7423993192 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7509190883 DE=-8.52D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7524285055 DE=-1.51D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7528476742 DE=-4.19D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7529328268 DE=-8.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7529588803 DE=-2.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7529676526 DE=-8.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7529704331 DE=-2.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7529712814 DE=-8.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7529715476 DE=-2.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7529716523 DE=-1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7529716994 DE=-4.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7529717226 DE=-2.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7529717349 DE=-1.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7529717418 DE=-6.88D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7529717457 ( 1) 0.9335203 ( 3)-0.1668664 ( 31)-0.1494504 ( 17) 0.1406657 ( 13)-0.1195560 ( 36) 0.1167515 ( 64) 0.1154293 ( 60)-0.0426919 ( 101)-0.0412916 ( 29)-0.0408646 ( 42)-0.0362064 ( 69)-0.0357224 ( 67) 0.0355890 ( 40)-0.0334389 ( 78)-0.0312233 ( 11)-0.0309126 ( 14)-0.0298828 ( 105)-0.0288637 ( 142)-0.0273172 ( 135) 0.0157707 ( 171) 0.0152762 ( 57)-0.0143245 ( 53)-0.0139868 ( 160) 0.0134151 ( 50)-0.0119150 ( 51)-0.0115449 ( 145) 0.0112853 ( 91) 0.0112714 ( 84) 0.0108515 ( 163)-0.0105761 ( 116) 0.0105504 ( 98) 0.0100876 ( 133) 0.0087370 ( 110) 0.0085472 ( 131)-0.0078520 ( 122)-0.0073125 ( 146) 0.0071854 ( 126)-0.0066660 ( 93) 0.0066242 ( 121)-0.0061467 ( 82) 0.0061190 ( 55)-0.0060700 ( 46)-0.0057565 ( 175)-0.0054034 ( 128)-0.0040104 ( 119)-0.0036268 ( 70) 0.0034896 ( 71) 0.0033696 ( 39)-0.0027154 ( 35)-0.0025878 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195557D+01 2 -0.178568D-05 0.189446D+01 3 0.230985D-06 0.102836D-06 0.188307D+01 4 0.864213D-07 -0.537765D-05 0.102225D-05 0.118187D+00 5 0.982994D-07 0.130612D-06 -0.205721D-05 0.101064D-06 0.106534D+00 6 -0.306542D-06 -0.291196D-07 0.591062D-06 0.165952D-06 0.228222D-05 6 6 0.421845D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:32:19 2009, MaxMem= 157286400 cpu: 27.4 (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 Fri May 8 10:32:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 436368 TIMES. Leave Link 702 at Fri May 8 10:32:22 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= 878904 KCalc= 0 KAssym= 607005 1 0 177904 412674 46286 765 2 0 72712 266902 46798 1020 3 0 3076 18605 4881 135 4 0 99300 175784 30118 780 5 0 24144 59344 13238 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:32:30 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.03550788D-02 2.56591379D-01-3.37343253D-02 Cartesian Forces: Max 0.016550777 RMS 0.004142885 Leave Link 716 at Fri May 8 10:32:30 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:32:30 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= 86.023467770 ECS= 2.326498520 EG= 0.203729141 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.553695431 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 119.8381172657 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:32:30 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 Fri May 8 10:32:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:32:30 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. Leave Link 401 at Fri May 8 10:32:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.711444254619238E-01 DIIS: error= 9.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.711444254619238E-01 IErMin= 1 ErrMin= 9.81D-03 ErrMax= 9.81D-03 EMaxC= 1.00D-01 BMatC= 2.42D-03 BMatP= 2.42D-03 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.62D-03 MaxDP=2.21D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.603177565697592E-01 Delta-E= -0.010826668892 Rises=F Damp=F DIIS: error= 4.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.603177565697592E-01 IErMin= 2 ErrMin= 4.52D-03 ErrMax= 4.52D-03 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 2.42D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.52D-02 Coeff-Com: -0.760D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.726D+00 0.173D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.10D-03 MaxDP=1.87D-02 DE=-1.08D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.569907136976013E-01 Delta-E= -0.003327042872 Rises=F Damp=F DIIS: error= 5.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.569907136976013E-01 IErMin= 3 ErrMin= 5.50D-04 ErrMax= 5.50D-04 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 5.14D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.50D-03 Coeff-Com: 0.283D+00-0.768D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.281D+00-0.764D+00 0.148D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=5.55D-04 MaxDP=2.98D-03 DE=-3.33D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.569019956538881E-01 Delta-E= -0.000088718044 Rises=F Damp=F DIIS: error= 9.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.569019956538881E-01 IErMin= 4 ErrMin= 9.23D-05 ErrMax= 9.23D-05 EMaxC= 1.00D-01 BMatC= 3.46D-07 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.322D+00-0.700D+00 0.149D+01 Coeff: -0.116D+00 0.322D+00-0.700D+00 0.149D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=7.65D-05 MaxDP=3.48D-04 DE=-8.87D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.568999056686579E-01 Delta-E= -0.000002089985 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.568999056686579E-01 IErMin= 5 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 3.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-01-0.667D-01 0.148D+00-0.439D+00 0.133D+01 Coeff: 0.241D-01-0.667D-01 0.148D+00-0.439D+00 0.133D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=8.92D-05 DE=-2.09D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.568998000890275E-01 Delta-E= -0.000000105580 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.568998000890275E-01 IErMin= 6 ErrMin= 6.21D-06 ErrMax= 6.21D-06 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.130D-01-0.295D-01 0.112D+00-0.574D+00 0.148D+01 Coeff: -0.473D-02 0.130D-01-0.295D-01 0.112D+00-0.574D+00 0.148D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=5.70D-05 DE=-1.06D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.568997810414800E-01 Delta-E= -0.000000019048 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.568997810414800E-01 IErMin= 7 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-03 0.136D-02-0.229D-02-0.135D-01 0.215D+00-0.110D+01 Coeff-Com: 0.190D+01 Coeff: -0.489D-03 0.136D-02-0.229D-02-0.135D-01 0.215D+00-0.110D+01 Coeff: 0.190D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=4.52D-05 DE=-1.90D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.568997750065705E-01 Delta-E= -0.000000006035 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.568997750065705E-01 IErMin= 8 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 4.96D-11 BMatP= 3.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.313D-02 0.658D-02-0.105D-01-0.428D-01 0.470D+00 Coeff-Com: -0.123D+01 0.181D+01 Coeff: 0.113D-02-0.313D-02 0.658D-02-0.105D-01-0.428D-01 0.470D+00 Coeff: -0.123D+01 0.181D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=1.93D-05 DE=-6.03D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.568997742155375E-01 Delta-E= -0.000000000791 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.568997742155375E-01 IErMin= 9 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 4.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-03 0.102D-02-0.215D-02 0.387D-02 0.774D-02-0.130D+00 Coeff-Com: 0.400D+00-0.832D+00 0.155D+01 Coeff: -0.369D-03 0.102D-02-0.215D-02 0.387D-02 0.774D-02-0.130D+00 Coeff: 0.400D+00-0.832D+00 0.155D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=4.14D-06 DE=-7.91D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.568997741674053E-01 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 7.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.568997741674053E-01 IErMin=10 ErrMin= 7.06D-08 ErrMax= 7.06D-08 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 4.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.330D-03 0.684D-03-0.117D-02-0.265D-02 0.416D-01 Coeff-Com: -0.129D+00 0.296D+00-0.788D+00 0.158D+01 Coeff: 0.120D-03-0.330D-03 0.684D-03-0.117D-02-0.265D-02 0.416D-01 Coeff: -0.129D+00 0.296D+00-0.788D+00 0.158D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=9.97D-07 DE=-4.81D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.568997741629573E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.568997741629573E-01 IErMin=11 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 3.50D-14 BMatP= 3.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-04 0.136D-03-0.285D-03 0.509D-03 0.807D-03-0.156D-01 Coeff-Com: 0.494D-01-0.114D+00 0.322D+00-0.861D+00 0.162D+01 Coeff: -0.496D-04 0.136D-03-0.285D-03 0.509D-03 0.807D-03-0.156D-01 Coeff: 0.494D-01-0.114D+00 0.322D+00-0.861D+00 0.162D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=4.13D-07 DE=-4.45D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.568997741625594E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.23D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.568997741625594E-01 IErMin=12 ErrMin= 7.23D-09 ErrMax= 7.23D-09 EMaxC= 1.00D-01 BMatC= 2.65D-15 BMatP= 3.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04-0.345D-04 0.722D-04-0.127D-03-0.232D-03 0.424D-02 Coeff-Com: -0.138D-01 0.336D-01-0.103D+00 0.306D+00-0.790D+00 0.156D+01 Coeff: 0.126D-04-0.345D-04 0.722D-04-0.127D-03-0.232D-03 0.424D-02 Coeff: -0.138D-01 0.336D-01-0.103D+00 0.306D+00-0.790D+00 0.156D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.17D-07 DE=-3.98D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.568997741625168E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.48D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.568997741625168E-01 IErMin=13 ErrMin= 1.48D-09 ErrMax= 1.48D-09 EMaxC= 1.00D-01 BMatC= 1.75D-16 BMatP= 2.65D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-05 0.539D-05-0.114D-04 0.220D-04 0.256D-04-0.663D-03 Coeff-Com: 0.238D-02-0.646D-02 0.222D-01-0.728D-01 0.225D+00-0.664D+00 Coeff-Com: 0.149D+01 Coeff: -0.197D-05 0.539D-05-0.114D-04 0.220D-04 0.256D-04-0.663D-03 Coeff: 0.238D-02-0.646D-02 0.222D-01-0.728D-01 0.225D+00-0.664D+00 Coeff: 0.149D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.66D-09 MaxDP=2.66D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=2.66D-09 MaxDP=2.66D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.568997741625E-01 A.U. after 14 cycles Convg = 0.2664D-08 -V/T = 1.0011 KE=-4.958716840028D+01 PE=-1.691786180686D+02 EE= 9.898456897733D+01 Leave Link 502 at Fri May 8 10:32:31 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 Fri May 8 10:32:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:32:31 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 Fri May 8 10:32:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.71653711D-02 2.99434228D-01-3.99578947D-02 Cartesian Forces: Max 0.035996653 RMS 0.008554272 Leave Link 716 at Fri May 8 10:32:31 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.056899774163 ONIOM: gridpoint 2 method: high system: model energy: -230.752971745730 ONIOM: gridpoint 3 method: low system: real energy: 0.002573595048 ONIOM: extrapolated energy = -230.807297924844 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 7.02700896D-02 3.05126231D-01-8.07313824D-02 ONIOM: Dipole moment (Debye): X= 0.1786 Y= 0.7756 Z= -0.2052 Tot= 0.8219 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:32:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.02700896D-02 3.05126231D-01-8.07313824D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005000490 0.000030575 0.000806168 2 1 -0.000779546 0.000126661 0.001105703 3 1 0.000598642 0.000194679 0.000331942 4 6 0.000612761 -0.000277952 0.002454469 5 1 0.000663110 0.000502318 -0.000554474 6 1 0.000477143 -0.000441575 -0.000521868 7 6 -0.003163549 -0.000042187 -0.006679910 8 1 -0.000904466 -0.001008776 0.002113663 9 1 -0.001735574 0.000278277 0.002038613 10 6 0.002936214 -0.005584881 0.000098049 11 1 0.001294388 0.001495171 0.000055723 12 1 -0.000652159 -0.000405903 0.001376951 13 6 0.000623094 -0.000572072 -0.005860252 14 1 0.000205656 -0.000845207 0.000980561 15 1 -0.000298442 -0.001917449 0.000945251 16 6 0.002254064 0.004670332 0.002328897 17 1 -0.001477047 -0.002190919 -0.001655301 18 1 -0.002348529 -0.000726612 0.000604853 19 6 0.000476763 0.002936002 -0.000601089 20 1 0.000196011 0.000866652 -0.000054484 21 1 0.000485319 0.000253745 0.000264176 22 6 -0.001707133 -0.000721009 -0.000778294 23 1 0.000474950 0.000092437 -0.000999746 24 1 0.001868521 -0.000227830 0.002669604 25 6 -0.000817771 -0.000888489 -0.001198503 26 6 -0.000667925 -0.000167872 0.000441514 27 6 -0.003361740 0.000696417 0.000692895 28 6 0.000953634 0.000710978 0.000760746 29 1 -0.000331255 0.000358415 -0.000298528 30 6 0.001330837 0.000618148 -0.000170350 31 1 -0.000113032 0.000213350 0.000518846 32 6 -0.002597180 0.001509330 -0.001360213 33 1 0.000215166 0.000162162 -0.000399527 34 1 0.000288584 0.000303086 0.000543914 ------------------------------------------------------------------- Cartesian Forces: Max 0.006679910 RMS 0.001712175 Leave Link 716 at Fri May 8 10:32:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006178952 RMS 0.001235732 Search for a local minimum. Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12357D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.95D-03 DEPred=-3.02D-03 R= 9.78D-01 SS= 1.41D+00 RLast= 6.52D-01 DXNew= 4.3346D+00 1.9569D+00 Trust test= 9.78D-01 RLast= 6.52D-01 DXMaxT set to 2.58D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00286 0.00315 0.00497 0.00924 Eigenvalues --- 0.01060 0.01710 0.01771 0.01972 0.02058 Eigenvalues --- 0.02158 0.02276 0.02418 0.02603 0.02737 Eigenvalues --- 0.02815 0.03223 0.03232 0.03428 0.03558 Eigenvalues --- 0.04023 0.04610 0.04660 0.04753 0.04862 Eigenvalues --- 0.04888 0.05206 0.05429 0.05687 0.06054 Eigenvalues --- 0.06961 0.07993 0.08133 0.08305 0.08534 Eigenvalues --- 0.08676 0.08853 0.09295 0.09395 0.09562 Eigenvalues --- 0.09809 0.11147 0.12208 0.12443 0.12606 Eigenvalues --- 0.13483 0.14124 0.14182 0.15678 0.15706 Eigenvalues --- 0.15835 0.15875 0.15959 0.20762 0.21083 Eigenvalues --- 0.22062 0.22299 0.22921 0.23262 0.23789 Eigenvalues --- 0.25316 0.26829 0.27401 0.28112 0.28502 Eigenvalues --- 0.29037 0.30443 0.33639 0.35178 0.36824 Eigenvalues --- 0.37074 0.37179 0.37215 0.37227 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 --- 0.37463 0.37614 0.38978 0.40173 0.41645 Eigenvalues --- 0.44583 0.44892 0.47757 0.50921 0.55588 Eigenvalues --- 0.684381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01511814D-03 EMin= 7.40614821D-04 Quartic linear search produced a step of 0.66297. Iteration 1 RMS(Cart)= 0.11313701 RMS(Int)= 0.00600954 Iteration 2 RMS(Cart)= 0.00915990 RMS(Int)= 0.00099129 Iteration 3 RMS(Cart)= 0.00004432 RMS(Int)= 0.00099096 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00099096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11393 0.00134 -0.00121 0.00287 0.00165 2.11559 R2 2.11998 -0.00068 -0.00193 -0.00215 -0.00408 2.11590 R3 2.91209 -0.00330 -0.00046 -0.00285 -0.00328 2.90881 R4 2.79353 -0.00383 0.00597 -0.01091 -0.00527 2.78826 R5 2.11842 0.00068 -0.00203 0.00108 -0.00095 2.11747 R6 2.11992 -0.00066 -0.00042 -0.00147 -0.00189 2.11803 R7 2.88596 -0.00545 0.00517 -0.01443 -0.00875 2.87721 R8 2.11361 0.00121 -0.00641 0.00143 -0.00498 2.10863 R9 2.11371 0.00232 -0.00056 0.00525 0.00468 2.11839 R10 2.88035 -0.00029 0.00559 -0.00906 -0.00333 2.87702 R11 2.11602 0.00130 -0.00057 0.00372 0.00315 2.11917 R12 2.12139 -0.00118 -0.00286 -0.00345 -0.00631 2.11508 R13 2.89426 -0.00242 0.00522 -0.01434 -0.00869 2.88557 R14 2.12403 -0.00068 -0.00061 -0.00177 -0.00237 2.12166 R15 2.10930 0.00148 -0.00472 0.00290 -0.00182 2.10748 R16 2.88104 -0.00618 0.00964 -0.02417 -0.01471 2.86634 R17 2.11034 0.00277 -0.00655 0.00724 0.00069 2.11102 R18 2.13352 -0.00145 -0.00081 -0.00424 -0.00504 2.12847 R19 2.87412 -0.00250 0.00263 -0.00536 -0.00236 2.87176 R20 2.12830 -0.00022 -0.00316 -0.00107 -0.00423 2.12407 R21 2.11992 0.00060 -0.00353 0.00173 -0.00180 2.11812 R22 2.88715 0.00149 0.00287 0.00704 0.01004 2.89719 R23 2.12128 0.00052 -0.00475 0.00113 -0.00362 2.11766 R24 2.11841 0.00293 -0.00355 0.00698 0.00343 2.12184 R25 2.77773 0.00223 -0.00150 0.00782 0.00594 2.78367 R26 2.65942 -0.00039 0.00370 0.00020 0.00406 2.66348 R27 2.64680 0.00219 -0.00514 0.00288 -0.00268 2.64412 R28 2.63446 -0.00084 0.00034 -0.00455 -0.00357 2.63089 R29 2.03346 0.00005 -0.00048 0.00005 -0.00043 2.03303 R30 2.64027 -0.00189 -0.00005 -0.00438 -0.00547 2.63480 R31 2.03221 0.00040 -0.00062 0.00104 0.00042 2.03263 R32 2.65795 -0.00006 0.00106 -0.00134 0.00020 2.65815 R33 2.03224 0.00023 -0.00058 0.00069 0.00011 2.03234 R34 2.65554 -0.00018 -0.00545 -0.00068 -0.00674 2.64880 R35 2.03268 0.00039 -0.00073 0.00104 0.00031 2.03299 A1 1.88134 -0.00011 0.00243 -0.00304 -0.00106 1.88028 A2 1.91414 0.00033 -0.00526 0.00833 0.00491 1.91905 A3 1.93660 0.00068 -0.00699 0.01154 0.00511 1.94171 A4 1.89639 0.00013 0.00656 -0.00845 -0.00170 1.89469 A5 1.94963 -0.00016 0.01093 -0.01474 -0.00229 1.94734 A6 1.88537 -0.00085 -0.00738 0.00628 -0.00491 1.88046 A7 1.87104 0.00162 -0.00220 0.00394 0.00051 1.87155 A8 1.88294 0.00142 -0.00003 0.00404 0.00405 1.88699 A9 2.01050 -0.00429 -0.00522 -0.00182 -0.00507 2.00543 A10 1.87891 -0.00073 0.00237 -0.00301 -0.00038 1.87854 A11 1.91478 0.00076 0.00308 -0.00060 0.00154 1.91632 A12 1.90129 0.00138 0.00240 -0.00255 -0.00037 1.90092 A13 1.92697 -0.00096 -0.01171 0.00044 -0.01040 1.91657 A14 1.89644 -0.00028 -0.00673 0.00136 -0.00449 1.89195 A15 2.00180 -0.00018 0.00565 -0.00227 -0.00082 2.00097 A16 1.86663 -0.00062 0.00385 -0.01251 -0.00923 1.85739 A17 1.87720 0.00116 0.02828 -0.00381 0.02522 1.90241 A18 1.88993 0.00089 -0.01907 0.01619 -0.00095 1.88898 A19 1.88745 -0.00106 -0.01647 0.00318 -0.01188 1.87557 A20 1.94284 -0.00198 0.01017 -0.00842 0.00054 1.94338 A21 1.96860 0.00555 0.00790 0.01685 0.02404 1.99263 A22 1.86203 0.00093 -0.00291 -0.00219 -0.00518 1.85685 A23 1.90072 -0.00228 -0.00045 -0.01165 -0.01192 1.88881 A24 1.89876 -0.00142 0.00108 0.00102 0.00205 1.90081 A25 1.88573 0.00005 0.00532 -0.00240 0.00335 1.88909 A26 1.93259 0.00040 -0.00208 0.00781 0.00683 1.93942 A27 1.94734 0.00000 -0.00026 0.00092 -0.00187 1.94547 A28 1.86567 0.00010 -0.00087 -0.00001 -0.00130 1.86437 A29 1.89176 -0.00032 -0.00609 -0.00149 -0.00573 1.88603 A30 1.93764 -0.00024 0.00387 -0.00504 -0.00146 1.93618 A31 1.88020 0.00173 -0.00209 0.00549 0.00155 1.88175 A32 1.86915 0.00071 0.00113 0.00183 0.00370 1.87285 A33 2.06439 -0.00331 -0.00853 -0.01394 -0.02040 2.04399 A34 1.86970 -0.00116 0.00579 -0.00949 -0.00349 1.86621 A35 1.92949 0.00044 0.00053 0.00649 0.00652 1.93601 A36 1.84112 0.00167 0.00491 0.00923 0.01332 1.85444 A37 1.85321 -0.00031 0.00522 -0.00534 -0.00077 1.85244 A38 1.88951 0.00187 0.00025 0.00517 0.00687 1.89639 A39 2.09866 -0.00312 -0.01004 -0.00507 -0.01659 2.08208 A40 1.87159 -0.00057 0.00453 -0.00394 0.00038 1.87197 A41 1.86090 0.00198 0.00498 0.00366 0.01023 1.87113 A42 1.87893 0.00029 -0.00305 0.00507 0.00124 1.88017 A43 1.90252 -0.00099 0.00919 -0.00814 0.00169 1.90421 A44 1.88633 0.00057 -0.00902 0.01020 0.00114 1.88747 A45 1.96773 0.00026 -0.00079 -0.00580 -0.00774 1.95999 A46 1.86584 -0.00021 0.00506 -0.00636 -0.00139 1.86445 A47 1.93294 0.00099 -0.00063 0.00374 0.00458 1.93752 A48 1.90514 -0.00065 -0.00363 0.00649 0.00195 1.90709 A49 2.09968 0.00105 0.00534 -0.00633 0.00209 2.10176 A50 2.08465 -0.00034 -0.00499 0.00465 -0.00411 2.08055 A51 2.07597 -0.00075 -0.00038 0.00038 0.00052 2.07649 A52 2.08797 -0.00008 0.00040 0.00033 -0.00008 2.08789 A53 2.08805 0.00042 -0.00200 0.00206 0.00047 2.08852 A54 2.09363 -0.00032 0.00328 -0.00288 0.00062 2.09425 A55 2.09051 0.00062 0.00039 0.00158 0.00201 2.09252 A56 2.09542 0.00005 0.00018 0.00208 0.00212 2.09755 A57 2.08720 -0.00064 0.00139 -0.00388 -0.00269 2.08451 A58 2.09000 0.00064 -0.00157 0.00107 -0.00095 2.08905 A59 2.09170 -0.00061 0.00294 -0.00240 0.00059 2.09228 A60 2.09068 0.00001 0.00061 0.00102 0.00173 2.09242 A61 2.08823 -0.00013 0.00181 -0.00099 0.00063 2.08886 A62 2.08900 -0.00035 0.00103 -0.00279 -0.00189 2.08711 A63 2.09022 0.00054 -0.00061 0.00398 0.00343 2.09366 A64 2.07952 -0.00003 0.01447 -0.00607 0.00820 2.08772 A65 2.08205 0.00009 -0.00656 0.00372 -0.00411 2.07793 A66 2.07422 -0.00005 0.00011 0.00275 0.00334 2.07756 D1 -2.96413 -0.00050 -0.04799 -0.07024 -0.11838 -3.08251 D2 -0.94497 0.00018 -0.04637 -0.06974 -0.11653 -1.06149 D3 1.18282 0.00015 -0.04681 -0.07122 -0.11737 1.06545 D4 -0.91172 -0.00038 -0.04422 -0.07407 -0.11786 -1.02958 D5 1.10744 0.00030 -0.04260 -0.07356 -0.11601 0.99143 D6 -3.04795 0.00027 -0.04304 -0.07504 -0.11686 3.11837 D7 1.20632 -0.00100 -0.03153 -0.09309 -0.12450 1.08182 D8 -3.05770 -0.00032 -0.02990 -0.09259 -0.12265 3.10284 D9 -0.92991 -0.00036 -0.03035 -0.09407 -0.12350 -1.05341 D10 2.96980 0.00004 -0.04138 0.00560 -0.03455 2.93525 D11 -0.50123 0.00008 -0.01601 0.00750 -0.00784 -0.50907 D12 0.87001 -0.00017 -0.04712 0.01153 -0.03514 0.83486 D13 -2.60102 -0.00013 -0.02175 0.01343 -0.00844 -2.60946 D14 -1.21468 0.00032 -0.05703 0.02672 -0.02858 -1.24326 D15 1.59747 0.00035 -0.03166 0.02863 -0.00187 1.59560 D16 0.38757 -0.00094 -0.05884 -0.06411 -0.12348 0.26409 D17 -1.65440 0.00052 -0.05261 -0.05003 -0.10402 -1.75842 D18 2.51143 -0.00029 -0.02665 -0.07041 -0.09892 2.41251 D19 -1.72504 -0.00064 -0.05466 -0.06752 -0.12177 -1.84681 D20 2.51617 0.00082 -0.04843 -0.05344 -0.10230 2.41386 D21 0.39882 0.00002 -0.02248 -0.07382 -0.09721 0.30161 D22 2.50544 -0.00100 -0.06064 -0.06204 -0.12198 2.38346 D23 0.46347 0.00046 -0.05442 -0.04796 -0.10252 0.36095 D24 -1.65388 -0.00034 -0.02846 -0.06834 -0.09742 -1.75130 D25 2.01138 0.00048 0.06891 0.10336 0.17215 2.18353 D26 -0.02866 0.00112 0.07652 0.10886 0.18519 0.15654 D27 -2.16873 0.00038 0.06215 0.10149 0.16400 -2.00473 D28 -2.12103 0.00000 0.07828 0.09950 0.17738 -1.94365 D29 2.12212 0.00063 0.08589 0.10500 0.19042 2.31254 D30 -0.01796 -0.00010 0.07153 0.09764 0.16923 0.15128 D31 -0.10953 0.00031 0.08818 0.09111 0.17917 0.06964 D32 -2.14957 0.00095 0.09578 0.09661 0.19222 -1.95735 D33 1.99354 0.00022 0.08142 0.08925 0.17102 2.16456 D34 -2.61375 0.00024 0.02703 0.10035 0.12589 -2.48786 D35 -0.57607 0.00061 0.02797 0.10327 0.13015 -0.44592 D36 1.59157 0.00060 0.03128 0.10315 0.13192 1.72349 D37 -0.51829 0.00089 0.01107 0.10715 0.11792 -0.40037 D38 1.51939 0.00126 0.01201 0.11007 0.12218 1.64157 D39 -2.59615 0.00125 0.01533 0.10995 0.12395 -2.47221 D40 1.50488 -0.00003 0.00795 0.09875 0.10646 1.61134 D41 -2.74062 0.00034 0.00889 0.10167 0.11071 -2.62991 D42 -0.57298 0.00033 0.01220 0.10155 0.11248 -0.46050 D43 -0.54974 -0.00080 -0.06291 -0.07850 -0.14136 -0.69110 D44 1.45643 -0.00094 -0.05667 -0.08590 -0.14281 1.31362 D45 -2.75220 -0.00035 -0.05488 -0.08142 -0.13580 -2.88801 D46 -2.62402 -0.00065 -0.06543 -0.07516 -0.14076 -2.76477 D47 -0.61785 -0.00080 -0.05919 -0.08256 -0.14220 -0.76005 D48 1.45670 -0.00021 -0.05740 -0.07808 -0.13519 1.32151 D49 1.61506 -0.00045 -0.06295 -0.07138 -0.13493 1.48013 D50 -2.66196 -0.00059 -0.05670 -0.07878 -0.13638 -2.79833 D51 -0.58741 0.00000 -0.05491 -0.07430 -0.12937 -0.71677 D52 -2.83461 -0.00030 0.01055 0.00423 0.01308 -2.82153 D53 -0.82971 -0.00022 0.01846 -0.00054 0.01639 -0.81331 D54 1.33798 -0.00056 0.00622 0.00735 0.01133 1.34931 D55 1.27009 -0.00038 0.02021 0.00214 0.02181 1.29190 D56 -3.00819 -0.00031 0.02812 -0.00263 0.02513 -2.98306 D57 -0.84050 -0.00065 0.01588 0.00526 0.02006 -0.82043 D58 -0.74545 -0.00015 0.01053 0.00506 0.01527 -0.73018 D59 1.25945 -0.00008 0.01844 0.00029 0.01859 1.27804 D60 -2.85604 -0.00042 0.00620 0.00818 0.01352 -2.84252 D61 2.57419 -0.00076 -0.03097 -0.06796 -0.09975 2.47444 D62 -1.68709 -0.00122 -0.02491 -0.07427 -0.09988 -1.78697 D63 0.42020 -0.00148 -0.03626 -0.06283 -0.10152 0.31868 D64 0.46739 0.00013 -0.03539 -0.06036 -0.09588 0.37151 D65 2.48930 -0.00034 -0.02933 -0.06667 -0.09602 2.39328 D66 -1.68660 -0.00060 -0.04068 -0.05523 -0.09765 -1.78425 D67 -1.53629 -0.00032 -0.04159 -0.06002 -0.10197 -1.63826 D68 0.48561 -0.00079 -0.03553 -0.06633 -0.10210 0.38351 D69 2.59291 -0.00105 -0.04688 -0.05489 -0.10374 2.48917 D70 0.86515 -0.00019 0.07940 0.04510 0.12518 0.99033 D71 -2.04586 0.00009 0.07958 0.05147 0.13241 -1.91344 D72 -1.27185 0.00019 0.06852 0.05707 0.12516 -1.14668 D73 2.10033 0.00047 0.06870 0.06343 0.13240 2.23273 D74 2.96166 0.00025 0.06491 0.05868 0.12297 3.08463 D75 0.05065 0.00054 0.06509 0.06505 0.13020 0.18085 D76 -2.63465 -0.00038 -0.00369 -0.00689 -0.00902 -2.64366 D77 0.33089 -0.00031 0.00702 -0.01041 -0.00230 0.32860 D78 0.27749 -0.00061 -0.00449 -0.01266 -0.01684 0.26066 D79 -3.04015 -0.00054 0.00622 -0.01618 -0.01012 -3.05027 D80 2.66981 0.00040 0.00602 0.00360 0.00838 2.67819 D81 -0.31926 0.00025 -0.00796 0.00559 -0.00273 -0.32199 D82 -0.24434 0.00044 0.00544 0.01078 0.01529 -0.22905 D83 3.04977 0.00029 -0.00855 0.01278 0.00418 3.05395 D84 -0.03487 -0.00008 0.00217 0.00225 0.00495 -0.02992 D85 2.94902 0.00021 0.01565 0.00006 0.01533 2.96435 D86 -2.99984 -0.00022 -0.00799 0.00527 -0.00177 -3.00161 D87 -0.01595 0.00007 0.00549 0.00309 0.00860 -0.00735 D88 -0.03082 0.00017 -0.00422 0.00128 -0.00246 -0.03328 D89 -2.98236 -0.00025 -0.01682 -0.00035 -0.01627 -2.99863 D90 2.95897 0.00038 0.00958 -0.00019 0.00899 2.96797 D91 0.00743 -0.00005 -0.00302 -0.00182 -0.00482 0.00261 D92 2.57382 0.00060 0.02297 0.01126 0.03281 2.60663 D93 -0.23982 0.00053 -0.00083 0.00918 0.00752 -0.23230 D94 -0.41016 0.00037 0.00926 0.01376 0.02254 -0.38763 D95 3.05939 0.00030 -0.01454 0.01167 -0.00275 3.05663 D96 -2.54010 -0.00075 -0.02602 -0.01141 -0.03602 -2.57612 D97 0.27305 -0.00070 0.00229 -0.01118 -0.00853 0.26452 D98 0.41130 -0.00042 -0.01321 -0.01052 -0.02274 0.38856 D99 -3.05873 -0.00037 0.01510 -0.01029 0.00474 -3.05399 Item Value Threshold Converged? Maximum Force 0.006179 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.443640 0.001800 NO RMS Displacement 0.112974 0.001200 NO Predicted change in Energy=-3.149868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:32:31 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 -2.818962 -0.211188 0.263410 2 1 0 -3.298712 -0.125099 1.271257 3 1 0 -3.565936 -0.672429 -0.431564 4 6 0 -2.455320 1.187518 -0.266461 5 1 0 -2.038250 1.053675 -1.297820 6 1 0 -3.400821 1.782520 -0.357174 7 6 0 -1.465665 1.961560 0.593545 8 1 0 -0.970062 1.269839 1.315344 9 1 0 -2.036828 2.704931 1.208218 10 6 0 -0.396091 2.711612 -0.188310 11 1 0 -0.437339 3.785930 0.130612 12 1 0 -0.610775 2.699781 -1.286715 13 6 0 1.023300 2.198756 0.044005 14 1 0 1.717928 3.080725 0.056423 15 1 0 1.113599 1.702808 1.038804 16 6 0 1.465916 1.267180 -1.068174 17 1 0 0.593703 0.626277 -1.344603 18 1 0 1.701509 1.905323 -1.965899 19 6 0 2.701772 0.420789 -0.811907 20 1 0 3.060467 0.078238 -1.820566 21 1 0 3.501729 1.076059 -0.379452 22 6 0 2.587599 -0.824054 0.075680 23 1 0 3.231368 -1.637281 -0.348588 24 1 0 3.006231 -0.572243 1.086661 25 6 0 1.194167 -1.277609 0.225778 26 6 0 0.419041 -1.589809 -0.909240 27 6 0 0.555716 -1.124676 1.461404 28 6 0 -0.963777 -1.435451 -0.862004 29 1 0 0.905764 -1.793010 -1.846911 30 6 0 -0.832572 -1.007904 1.516484 31 1 0 1.135276 -0.966475 2.353615 32 6 0 -1.576511 -1.004367 0.328518 33 1 0 -1.542687 -1.513006 -1.765046 34 1 0 -1.308026 -0.758837 2.448834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119520 0.000000 3 H 1.119688 1.808474 0.000000 4 C 1.539279 2.190627 2.172586 0.000000 5 H 2.155651 3.094903 2.462450 1.120519 0.000000 6 H 2.167615 2.510223 2.461619 1.120815 1.809041 7 C 2.580937 2.858933 3.521347 1.522553 2.174711 8 H 2.591995 2.714849 3.682751 2.171377 2.831321 9 H 3.163565 3.099256 4.053839 2.156931 3.001145 10 C 3.823234 4.313058 4.643148 2.563083 2.583883 11 H 4.654752 4.978420 5.475502 3.313858 3.473981 12 H 3.968969 4.663492 4.564653 2.594263 2.178869 13 C 4.540809 5.058284 5.434239 3.635903 3.533383 14 H 5.609181 6.076167 6.499501 4.593963 4.477922 15 H 4.441807 4.781607 5.449933 3.834896 3.976850 16 C 4.724285 5.487536 5.430183 4.003147 3.518167 17 H 3.864368 4.749545 4.452288 3.282366 2.666840 18 H 5.466635 6.293171 6.061762 4.547809 3.893254 19 C 5.659876 6.375215 6.373691 5.242231 4.806710 20 H 6.244550 7.073886 6.811904 5.836922 5.217438 21 H 6.482393 7.100255 7.280921 5.959164 5.615628 22 C 5.444423 6.047032 6.176267 5.440084 5.177919 23 H 6.246181 6.895835 6.865942 6.350170 5.992592 24 H 5.894148 6.323474 6.745993 5.895443 5.811725 25 C 4.152575 4.754710 4.843235 4.431469 4.266704 26 C 3.709496 4.552101 4.117013 4.048291 3.630052 27 C 3.695686 3.986467 4.558055 4.171103 4.368889 28 C 2.491403 3.423412 2.745672 3.075605 2.745939 29 H 4.563902 5.493862 4.822345 4.762170 4.131869 30 C 2.480060 2.630842 3.373235 3.260688 3.691081 31 H 4.536013 4.641084 5.472210 4.939319 5.242638 32 C 1.475484 2.151242 2.155392 2.435295 2.663403 33 H 2.727314 3.772140 2.564815 3.220479 2.655510 34 H 2.712734 2.398154 3.660917 3.532338 4.225618 6 7 8 9 10 6 H 0.000000 7 C 2.163504 0.000000 8 H 2.994787 1.115838 0.000000 9 H 2.271953 1.121004 1.791355 0.000000 10 C 3.149623 1.522453 2.160816 2.154612 0.000000 11 H 3.610237 2.144781 2.831624 2.210918 1.121415 12 H 3.080547 2.193441 2.990740 2.873733 1.119250 13 C 4.461731 2.559923 2.540212 3.313003 1.526979 14 H 5.296980 3.417060 3.476993 3.945384 2.159912 15 H 4.726002 2.630173 2.146061 3.310308 2.191497 16 C 4.945323 3.440587 3.408101 4.417952 2.515475 17 H 4.274124 3.127363 3.151960 4.213952 2.581730 18 H 5.351341 4.072458 4.278748 4.968859 2.865284 19 C 6.269189 4.660129 4.327637 5.634939 3.903011 20 H 6.840638 5.464495 5.243949 6.485018 4.641844 21 H 6.938644 5.138662 4.786105 5.987448 4.231380 22 C 6.545438 4.945380 4.310232 5.926356 4.633900 23 H 7.461973 5.991777 5.373270 7.002310 5.665424 24 H 6.977097 5.163447 4.388219 6.015571 4.897454 25 C 5.551409 4.207396 3.515755 5.221604 4.314427 26 C 5.125302 4.292167 3.880202 5.381422 4.436936 27 C 5.235761 3.789989 2.843068 4.631552 4.283060 28 C 4.068092 3.729638 3.472677 4.751844 4.239607 29 H 5.792271 5.067179 4.785355 6.182567 4.973671 30 C 4.230007 3.173380 2.290737 3.915406 4.114807 31 H 5.956637 4.293731 3.242153 4.985318 4.725970 32 C 3.400737 2.979807 2.552180 3.839876 3.933065 33 H 4.036738 4.200178 4.190576 5.184155 4.652760 34 H 4.325733 3.296590 2.348307 3.750729 4.453108 11 12 13 14 15 11 H 0.000000 12 H 1.794050 0.000000 13 C 2.158724 2.166113 0.000000 14 H 2.268919 2.715142 1.122734 0.000000 15 H 2.751294 3.061937 1.115232 1.796926 0.000000 16 C 3.376917 2.532341 1.516801 2.148761 2.180196 17 H 3.636305 2.398653 2.141373 3.041558 2.666428 18 H 3.536483 2.537541 2.141445 2.339151 3.068370 19 C 4.697502 4.048729 2.590563 2.966008 2.755176 20 H 5.457904 4.542632 3.481848 3.786875 3.821716 21 H 4.808308 4.513568 2.753611 2.718569 2.847355 22 C 5.514092 4.950063 3.403735 4.000500 3.079824 23 H 6.565079 5.869604 4.443521 4.971330 4.191181 24 H 5.636122 5.424185 3.563367 4.008153 2.959764 25 C 5.320742 4.622238 3.485305 4.392959 3.090370 26 C 5.541953 4.427593 3.953104 4.943026 3.888265 27 C 5.183745 4.851735 3.643193 4.583679 2.912815 28 C 5.340903 4.171946 4.239905 5.332064 4.216306 29 H 6.069521 4.774817 4.418549 5.294864 4.537762 30 C 5.005766 4.653391 3.986869 5.035248 3.371011 31 H 5.477244 5.453634 3.919888 4.690032 2.975612 32 C 4.927861 4.154796 4.135210 5.255031 3.882009 33 H 5.735332 4.341063 4.861495 5.920450 5.025822 34 H 5.175631 5.138338 4.468293 5.442635 3.729899 16 17 18 19 20 16 C 0.000000 17 H 1.117106 0.000000 18 H 1.126340 1.802554 0.000000 19 C 1.519668 2.184020 2.129804 0.000000 20 H 2.126563 2.571344 2.281694 1.124009 0.000000 21 H 2.157638 3.096843 2.538757 1.120860 1.807530 22 C 2.634357 2.845397 3.521747 1.533128 2.152552 23 H 3.474266 3.615663 4.184042 2.175038 2.266921 24 H 3.224804 3.628744 4.142313 2.164109 2.979603 25 C 2.867771 2.539967 3.897679 2.496841 3.083653 26 C 3.046899 2.265189 3.870039 3.043491 3.254232 27 C 3.598362 3.307712 4.715946 3.487401 4.300245 28 C 3.640073 2.628568 4.413967 4.109061 4.405069 29 H 3.207018 2.490511 3.784843 3.032785 2.853946 30 C 4.139989 3.590352 5.199563 4.467007 5.241312 31 H 4.099656 4.062878 5.217858 3.794593 4.713976 32 C 4.045619 3.188756 4.947329 4.651381 5.224190 33 H 4.155329 3.052453 4.717004 4.760617 4.870747 34 H 4.916182 4.463774 5.970337 5.301173 6.165404 21 22 23 24 25 21 H 0.000000 22 C 2.157130 0.000000 23 H 2.726951 1.120616 0.000000 24 H 2.260952 1.122829 1.801369 0.000000 25 C 3.351253 1.473055 2.146962 2.126555 0.000000 26 C 4.109805 2.501818 2.868060 3.422370 1.409452 27 C 4.112297 2.477732 3.270773 2.539811 1.399208 28 C 5.145997 3.723617 4.231261 4.505928 2.421757 29 H 4.138118 2.731995 2.770858 3.808946 2.155192 30 C 5.169491 3.715815 4.515553 3.887281 2.417920 31 H 4.152312 2.705275 3.485037 2.293701 2.151271 32 C 5.533346 4.175674 4.896402 4.665087 2.786015 33 H 5.836889 4.574078 4.981305 5.450681 3.392516 34 H 5.873653 4.562018 5.404011 4.528041 3.387046 26 27 28 29 30 26 C 0.000000 27 C 2.419707 0.000000 28 C 1.392207 2.793504 0.000000 29 H 1.075833 3.393251 2.143146 0.000000 30 C 2.790929 1.394278 2.420169 3.866604 0.000000 31 H 3.398200 1.075620 3.868614 4.287220 2.138909 32 C 2.420127 2.417498 1.406635 3.393544 1.401686 33 H 2.141653 3.868343 1.075470 2.465770 3.395266 34 H 3.866515 2.140652 3.396758 4.942045 1.075811 31 32 33 34 31 H 0.000000 32 C 3.384708 0.000000 33 H 4.943031 2.154731 0.000000 34 H 2.453958 2.151305 4.287263 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9376519 0.7075507 0.5050736 Leave Link 202 at Fri May 8 10:32:31 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 Fri May 8 10:32:31 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= 443.027819533 ECS= 5.719241697 EG= 0.604234525 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 449.351295754 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 525.3593249972 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:32:32 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:32:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:32:32 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 Fri May 8 10:32:32 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.531417740714915E-01 DIIS: error= 1.51D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.531417740714915E-01 IErMin= 1 ErrMin= 1.51D-02 ErrMax= 1.51D-02 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 1.15D-02 IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-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=2.73D-03 MaxDP=3.98D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.972957810517983E-02 Delta-E= -0.043412195966 Rises=F Damp=F DIIS: error= 6.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.972957810517983E-02 IErMin= 2 ErrMin= 6.51D-03 ErrMax= 6.51D-03 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.15D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.51D-02 Coeff-Com: -0.620D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.579D+00 0.158D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=2.71D-02 DE=-4.34D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.392526239465951E-03 Delta-E= -0.010122104345 Rises=F Damp=F DIIS: error= 8.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.392526239465951E-03 IErMin= 3 ErrMin= 8.77D-04 ErrMax= 8.77D-04 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03 Coeff-Com: 0.196D+00-0.623D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.195D+00-0.617D+00 0.142D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=3.42D-04 MaxDP=4.61D-03 DE=-1.01D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.650015779910973E-03 Delta-E= -0.000257489540 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.650015779910973E-03 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 4.25D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.898D-01 0.291D+00-0.747D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.897D-01 0.291D+00-0.746D+00 0.154D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=5.68D-05 MaxDP=5.42D-04 DE=-2.57D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.657328261354451E-03 Delta-E= -0.000007312481 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.657328261354451E-03 IErMin= 5 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-01-0.734D-01 0.197D+00-0.550D+00 0.140D+01 Coeff: 0.225D-01-0.734D-01 0.197D+00-0.550D+00 0.140D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.20D-04 DE=-7.31D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.657650653465680E-03 Delta-E= -0.000000322392 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.657650653465680E-03 IErMin= 6 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 4.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.110D-01-0.305D-01 0.104D+00-0.424D+00 0.134D+01 Coeff: -0.338D-02 0.110D-01-0.305D-01 0.104D+00-0.424D+00 0.134D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=3.94D-05 DE=-3.22D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.657668064604877E-03 Delta-E= -0.000000017411 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.657668064604877E-03 IErMin= 7 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-04-0.186D-03 0.868D-03-0.909D-02 0.800D-01-0.499D+00 Coeff-Com: 0.143D+01 Coeff: 0.542D-04-0.186D-03 0.868D-03-0.909D-02 0.800D-01-0.499D+00 Coeff: 0.143D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.26D-05 DE=-1.74D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.657671168596607E-03 Delta-E= -0.000000003104 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.657671168596607E-03 IErMin= 8 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 7.01D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.161D-02 0.421D-02-0.107D-01 0.204D-01 0.674D-01 Coeff-Com: -0.814D+00 0.173D+01 Coeff: 0.496D-03-0.161D-02 0.421D-02-0.107D-01 0.204D-01 0.674D-01 Coeff: -0.814D+00 0.173D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=1.76D-05 DE=-3.10D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.657672245779395E-03 Delta-E= -0.000000001077 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.657672245779395E-03 IErMin= 9 ErrMin= 6.03D-07 ErrMax= 6.03D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 7.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.427D-03-0.113D-02 0.332D-02-0.111D-01 0.294D-01 Coeff-Com: 0.512D-01-0.598D+00 0.153D+01 Coeff: -0.131D-03 0.427D-03-0.113D-02 0.332D-02-0.111D-01 0.294D-01 Coeff: 0.512D-01-0.598D+00 0.153D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=8.67D-06 DE=-1.08D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.657672439615453E-03 Delta-E= -0.000000000194 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.657672439615453E-03 IErMin=10 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-05-0.217D-04 0.646D-04-0.217D-03 0.656D-03-0.439D-02 Coeff-Com: 0.393D-01-0.174D-01-0.415D+00 0.140D+01 Coeff: 0.637D-05-0.217D-04 0.646D-04-0.217D-03 0.656D-03-0.439D-02 Coeff: 0.393D-01-0.174D-01-0.415D+00 0.140D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.78D-06 DE=-1.94D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.657672460874892E-03 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.657672460874892E-03 IErMin=11 ErrMin= 4.56D-08 ErrMax= 4.56D-08 EMaxC= 1.00D-01 BMatC= 2.14D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-05 0.784D-05-0.211D-04 0.331D-04 0.147D-03-0.116D-02 Coeff-Com: -0.136D-02 0.171D-01-0.114D-01-0.286D+00 0.128D+01 Coeff: -0.234D-05 0.784D-05-0.211D-04 0.331D-04 0.147D-03-0.116D-02 Coeff: -0.136D-02 0.171D-01-0.114D-01-0.286D+00 0.128D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=6.48D-07 DE=-2.13D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.657672462239134E-03 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.657672462239134E-03 IErMin=12 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 2.44D-14 BMatP= 2.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-06-0.910D-06 0.209D-05 0.417D-05-0.842D-04 0.470D-03 Coeff-Com: -0.233D-03-0.274D-02 0.568D-02 0.513D-01-0.433D+00 0.138D+01 Coeff: 0.271D-06-0.910D-06 0.209D-05 0.417D-05-0.842D-04 0.470D-03 Coeff: -0.233D-03-0.274D-02 0.568D-02 0.513D-01-0.433D+00 0.138D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.20D-07 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E=-0.657672461329639E-03 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 8.77D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin=-0.657672462239134E-03 IErMin=13 ErrMin= 8.77D-09 ErrMax= 8.77D-09 EMaxC= 1.00D-01 BMatC= 4.03D-15 BMatP= 2.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-06 0.235D-05-0.604D-05 0.138D-04-0.258D-04 0.977D-05 Coeff-Com: -0.428D-03 0.212D-02-0.352D-02-0.194D-01 0.160D+00-0.791D+00 Coeff-Com: 0.165D+01 Coeff: -0.732D-06 0.235D-05-0.604D-05 0.138D-04-0.258D-04 0.977D-05 Coeff: -0.428D-03 0.212D-02-0.352D-02-0.194D-01 0.160D+00-0.791D+00 Coeff: 0.165D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=1.32D-07 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=6.02D-09 MaxDP=1.32D-07 DE= 9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.657672461330E-03 A.U. after 14 cycles Convg = 0.6024D-08 -V/T = 1.0000 KE=-1.241646799648D+02 PE=-8.750039566588D+02 EE= 4.738086539539D+02 Leave Link 502 at Fri May 8 10:32:32 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 Fri May 8 10:32:32 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 Fri May 8 10:32:32 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 Fri May 8 10:32:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.08567804D-02 3.42514685D-01-9.86045722D-02 Cartesian Forces: Max 0.018083802 RMS 0.005652561 Leave Link 716 at Fri May 8 10:32:32 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:32:33 2009, MaxMem= 157286400 cpu: 0.0 (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 203.4635067300 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:32:33 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 7.382D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:32:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:32:33 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= -231.067743738960 Leave Link 401 at Fri May 8 10:32:34 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:32:36 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.001535 CU -0.001300 UV -0.001479 TOTAL -230.752624 ITN= 1 MaxIt= 64 E= -230.7483107176 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7537247195 DE=-5.41D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7546181006 DE=-8.93D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7547924712 DE=-1.74D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7548387617 DE=-4.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7548521129 DE=-1.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7548555136 DE=-3.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7548565967 DE=-1.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7548569908 DE=-3.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7548571507 DE=-1.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7548572225 DE=-7.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7548572579 DE=-3.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7548572767 DE=-1.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7548572870 DE=-1.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7548572930 DE=-5.94D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7548572964 ( 1) 0.9342427 ( 3)-0.1659039 ( 31)-0.1486153 ( 17) 0.1403237 ( 13)-0.1186824 ( 36) 0.1161466 ( 64) 0.1146732 ( 60)-0.0425903 ( 101)-0.0409520 ( 29)-0.0408905 ( 42)-0.0359704 ( 69)-0.0354899 ( 67) 0.0353054 ( 40)-0.0333105 ( 11)-0.0311299 ( 78)-0.0310867 ( 14)-0.0301500 ( 105)-0.0285504 ( 142)-0.0270302 ( 135) 0.0155899 ( 171) 0.0150760 ( 57)-0.0142668 ( 53)-0.0139390 ( 160) 0.0132341 ( 50)-0.0118524 ( 51)-0.0114991 ( 91) 0.0112071 ( 145) 0.0111604 ( 84) 0.0108126 ( 116) 0.0104640 ( 163)-0.0104541 ( 98) 0.0100171 ( 133) 0.0087053 ( 110) 0.0084499 ( 131)-0.0078062 ( 122)-0.0072607 ( 146) 0.0071281 ( 126)-0.0066163 ( 93) 0.0065837 ( 55)-0.0061105 ( 121)-0.0061011 ( 82) 0.0060864 ( 46)-0.0058242 ( 175)-0.0053206 ( 128)-0.0039985 ( 119)-0.0036223 ( 70) 0.0031929 ( 71) 0.0030854 ( 39)-0.0024894 ( 35)-0.0023754 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195608D+01 2 -0.158679D-05 0.189559D+01 3 0.249943D-06 0.173901D-06 0.188431D+01 4 -0.540845D-06 -0.483093D-05 0.699409D-06 0.116963D+00 5 -0.359286D-06 0.763649D-07 -0.164941D-05 0.172333D-06 0.105422D+00 6 -0.265610D-06 -0.278056D-06 0.879406D-06 0.243458D-06 0.202701D-05 6 6 0.416322D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:33:03 2009, MaxMem= 157286400 cpu: 27.4 (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 Fri May 8 10:33:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 436418 TIMES. Leave Link 702 at Fri May 8 10:33:06 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= 879108 KCalc= 0 KAssym= 606801 1 0 177904 412674 46286 765 2 0 72712 266902 46798 1020 3 0 3076 18605 4881 135 4 0 99300 175784 30118 780 5 0 24144 59344 13238 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:33:14 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.36177307D-02 2.42503881D-01-4.44136477D-02 Cartesian Forces: Max 0.016255989 RMS 0.003979603 Leave Link 716 at Fri May 8 10:33:14 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:33:14 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= 86.052360406 ECS= 2.332045277 EG= 0.203483566 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.587889249 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 119.8723110838 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:33:14 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 Fri May 8 10:33:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:33:15 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 Fri May 8 10:33:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.645051913457024E-01 DIIS: error= 7.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.645051913457024E-01 IErMin= 1 ErrMin= 7.15D-03 ErrMax= 7.15D-03 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.15D-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=2.89D-03 MaxDP=1.75D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.573291567063308E-01 Delta-E= -0.007176034639 Rises=F Damp=F DIIS: error= 3.26D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.573291567063308E-01 IErMin= 2 ErrMin= 3.26D-03 ErrMax= 3.26D-03 EMaxC= 1.00D-01 BMatC= 3.32D-04 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.26D-02 Coeff-Com: -0.669D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.648D+00 0.165D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.29D-03 MaxDP=1.41D-02 DE=-7.18D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.553331948150912E-01 Delta-E= -0.001995961891 Rises=F Damp=F DIIS: error= 4.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.553331948150912E-01 IErMin= 3 ErrMin= 4.82D-04 ErrMax= 4.82D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 3.32D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 Coeff-Com: 0.267D+00-0.783D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.266D+00-0.779D+00 0.151D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=4.84D-04 MaxDP=2.67D-03 DE=-2.00D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.552630313610791E-01 Delta-E= -0.000070163454 Rises=F Damp=F DIIS: error= 9.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.552630313610791E-01 IErMin= 4 ErrMin= 9.44D-05 ErrMax= 9.44D-05 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.344D+00-0.759D+00 0.153D+01 Coeff: -0.115D+00 0.344D+00-0.759D+00 0.153D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=7.18D-05 MaxDP=3.25D-04 DE=-7.02D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.552613156967823E-01 Delta-E= -0.000001715664 Rises=F Damp=F DIIS: error= 9.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.552613156967823E-01 IErMin= 5 ErrMin= 9.87D-06 ErrMax= 9.87D-06 EMaxC= 1.00D-01 BMatC= 6.99D-09 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-01-0.732D-01 0.165D+00-0.419D+00 0.130D+01 Coeff: 0.244D-01-0.732D-01 0.165D+00-0.419D+00 0.130D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=4.69D-05 DE=-1.72D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.552612712263141E-01 Delta-E= -0.000000044470 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.552612712263141E-01 IErMin= 6 ErrMin= 3.31D-06 ErrMax= 3.31D-06 EMaxC= 1.00D-01 BMatC= 6.51D-10 BMatP= 6.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.171D-01-0.388D-01 0.112D+00-0.523D+00 0.144D+01 Coeff: -0.568D-02 0.171D-01-0.388D-01 0.112D+00-0.523D+00 0.144D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=2.83D-05 DE=-4.45D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.552612647981334E-01 Delta-E= -0.000000006428 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.552612647981334E-01 IErMin= 7 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 6.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-04-0.285D-03 0.106D-02-0.118D-01 0.143D+00-0.875D+00 Coeff-Com: 0.174D+01 Coeff: 0.906D-04-0.285D-03 0.106D-02-0.118D-01 0.143D+00-0.875D+00 Coeff: 0.174D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=2.22D-05 DE=-6.43D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.552612629063134E-01 Delta-E= -0.000000001892 Rises=F Damp=F DIIS: error= 8.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.552612629063134E-01 IErMin= 8 ErrMin= 8.18D-07 ErrMax= 8.18D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.783D-03-0.234D-02 0.500D-02-0.739D-02-0.342D-01 0.475D+00 Coeff-Com: -0.138D+01 0.195D+01 Coeff: 0.783D-03-0.234D-02 0.500D-02-0.739D-02-0.342D-01 0.475D+00 Coeff: -0.138D+01 0.195D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.16D-05 DE=-1.89D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.552612625733389E-01 Delta-E= -0.000000000333 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.552612625733389E-01 IErMin= 9 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-03 0.118D-02-0.260D-02 0.510D-02-0.563D-03-0.133D+00 Coeff-Com: 0.491D+00-0.982D+00 0.162D+01 Coeff: -0.395D-03 0.118D-02-0.260D-02 0.510D-02-0.563D-03-0.133D+00 Coeff: 0.491D+00-0.982D+00 0.162D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=3.17D-06 DE=-3.33D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.552612625486120E-01 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.552612625486120E-01 IErMin=10 ErrMin= 4.51D-08 ErrMax= 4.51D-08 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 1.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.431D-03 0.956D-03-0.204D-02 0.235D-02 0.416D-01 Coeff-Com: -0.176D+00 0.401D+00-0.896D+00 0.163D+01 Coeff: 0.144D-03-0.431D-03 0.956D-03-0.204D-02 0.235D-02 0.416D-01 Coeff: -0.176D+00 0.401D+00-0.896D+00 0.163D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=7.00D-07 DE=-2.47D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.552612625465940E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.552612625465940E-01 IErMin=11 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 1.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-04 0.161D-03-0.359D-03 0.797D-03-0.131D-02-0.134D-01 Coeff-Com: 0.609D-01-0.144D+00 0.346D+00-0.887D+00 0.164D+01 Coeff: -0.535D-04 0.161D-03-0.359D-03 0.797D-03-0.131D-02-0.134D-01 Coeff: 0.609D-01-0.144D+00 0.346D+00-0.887D+00 0.164D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=2.86D-07 DE=-2.02D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.552612625462530E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.90D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.552612625462530E-01 IErMin=12 ErrMin= 4.90D-09 ErrMax= 4.90D-09 EMaxC= 1.00D-01 BMatC= 1.33D-15 BMatP= 1.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-04-0.434D-04 0.974D-04-0.223D-03 0.453D-03 0.328D-02 Coeff-Com: -0.162D-01 0.403D-01-0.106D+00 0.300D+00-0.767D+00 0.155D+01 Coeff: 0.145D-04-0.434D-04 0.974D-04-0.223D-03 0.453D-03 0.328D-02 Coeff: -0.162D-01 0.403D-01-0.106D+00 0.300D+00-0.767D+00 0.155D+01 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=9.28D-09 MaxDP=8.07D-08 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=9.28D-09 MaxDP=8.07D-08 DE=-3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.552612625463E-01 A.U. after 13 cycles Convg = 0.9284D-08 -V/T = 1.0011 KE=-4.959117073866D+01 PE=-1.692353178301D+02 EE= 9.900943874747D+01 Leave Link 502 at Fri May 8 10:33:15 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 Fri May 8 10:33:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:33:15 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 Fri May 8 10:33:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.49502405D-02 2.82027044D-01-5.35668783D-02 Cartesian Forces: Max 0.034572343 RMS 0.008266117 Leave Link 716 at Fri May 8 10:33:15 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.055261262546 ONIOM: gridpoint 2 method: high system: model energy: -230.754857296418 ONIOM: gridpoint 3 method: low system: real energy: -0.000657672461 ONIOM: extrapolated energy = -230.810776231426 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 4.95242706D-02 3.02991522D-01-8.94513416D-02 ONIOM: Dipole moment (Debye): X= 0.1259 Y= 0.7701 Z= -0.2274 Tot= 0.8128 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:33:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.95242706D-02 3.02991522D-01-8.94513416D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002805930 0.001237138 0.000121199 2 1 -0.000295651 0.000352767 0.000619230 3 1 -0.000635406 -0.000565954 -0.000610434 4 6 -0.001394109 -0.000877364 0.001264137 5 1 0.000373440 0.000434255 -0.001381096 6 1 -0.000366053 -0.000370768 -0.000443637 7 6 -0.002550308 -0.000151699 -0.004586255 8 1 0.001263019 -0.001474713 0.003068316 9 1 -0.001263161 0.000533187 0.000908341 10 6 0.001585154 -0.002158002 0.002818152 11 1 0.000987143 0.001560725 0.000042266 12 1 -0.001786603 -0.000629622 -0.000854876 13 6 0.001040897 0.001959145 -0.003459970 14 1 0.000704272 0.000418428 0.001337147 15 1 -0.000635338 -0.002783963 0.001682748 16 6 0.003001109 0.001715718 0.000792276 17 1 -0.001034890 -0.002378024 -0.002229190 18 1 -0.001108982 -0.000215633 -0.000692404 19 6 -0.001097448 -0.000233934 0.001157811 20 1 0.000910253 -0.000292160 -0.000327120 21 1 0.000416165 0.000656498 0.000337241 22 6 -0.003560032 0.000489235 -0.000773540 23 1 0.000384572 -0.000529055 -0.001377638 24 1 0.001357047 -0.000594617 0.001142236 25 6 0.001769400 0.000282639 -0.002686165 26 6 0.001845280 0.000104254 0.001476294 27 6 -0.001188215 0.000217487 0.001850013 28 6 -0.000068015 0.001132226 0.000686109 29 1 -0.000223926 0.000194309 -0.000269780 30 6 0.001205412 0.000906320 0.001045016 31 1 0.000258522 0.000361430 0.000136136 32 6 -0.002777954 0.000002435 -0.000844758 33 1 0.000118127 0.000314428 -0.000282766 34 1 -0.000039652 0.000382886 0.000334963 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586255 RMS 0.001399401 Leave Link 716 at Fri May 8 10:33:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004189001 RMS 0.000931320 Search for a local minimum. Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93132D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.48D-03 DEPred=-3.15D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 4.3346D+00 3.0360D+00 Trust test= 1.10D+00 RLast= 1.01D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00282 0.00317 0.00495 0.00870 Eigenvalues --- 0.01099 0.01687 0.01783 0.01967 0.02039 Eigenvalues --- 0.02129 0.02265 0.02419 0.02605 0.02729 Eigenvalues --- 0.02809 0.03221 0.03299 0.03464 0.03508 Eigenvalues --- 0.04004 0.04414 0.04668 0.04747 0.04844 Eigenvalues --- 0.04907 0.05225 0.05485 0.05712 0.06243 Eigenvalues --- 0.07180 0.08005 0.08128 0.08441 0.08547 Eigenvalues --- 0.08587 0.08698 0.09268 0.09375 0.09444 Eigenvalues --- 0.09664 0.10919 0.11675 0.12396 0.12652 Eigenvalues --- 0.13544 0.13616 0.13985 0.15565 0.15728 Eigenvalues --- 0.15744 0.15846 0.15900 0.19807 0.21055 Eigenvalues --- 0.22151 0.22383 0.22814 0.23225 0.23645 Eigenvalues --- 0.24917 0.26912 0.27394 0.28153 0.28790 Eigenvalues --- 0.29011 0.30904 0.32266 0.36280 0.36415 Eigenvalues --- 0.37078 0.37172 0.37206 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37294 Eigenvalues --- 0.37506 0.37703 0.39393 0.40331 0.41681 Eigenvalues --- 0.44802 0.46244 0.48101 0.51697 0.56778 Eigenvalues --- 0.630171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.98431469D-03 EMin= 5.87275028D-04 Quartic linear search produced a step of 1.41618. Iteration 1 RMS(Cart)= 0.17208388 RMS(Int)= 0.02607397 Iteration 2 RMS(Cart)= 0.03971866 RMS(Int)= 0.00370045 Iteration 3 RMS(Cart)= 0.00157298 RMS(Int)= 0.00350574 Iteration 4 RMS(Cart)= 0.00001010 RMS(Int)= 0.00350573 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00350573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11559 0.00071 0.00234 0.00074 0.00308 2.11867 R2 2.11590 0.00104 -0.00578 0.00435 -0.00142 2.11448 R3 2.90881 -0.00271 -0.00464 -0.00220 -0.00719 2.90163 R4 2.78826 -0.00101 -0.00747 -0.00099 -0.00945 2.77881 R5 2.11747 0.00136 -0.00134 0.00437 0.00302 2.12050 R6 2.11803 0.00015 -0.00267 0.00036 -0.00232 2.11572 R7 2.87721 -0.00129 -0.01240 0.00793 -0.00531 2.87190 R8 2.10863 0.00346 -0.00705 0.01303 0.00598 2.11461 R9 2.11839 0.00150 0.00663 0.00338 0.01002 2.12841 R10 2.87702 0.00083 -0.00471 -0.00469 -0.00884 2.86818 R11 2.11917 0.00147 0.00445 0.00447 0.00892 2.12809 R12 2.11508 0.00119 -0.00894 0.00505 -0.00389 2.11119 R13 2.88557 0.00094 -0.01230 0.00551 -0.00600 2.87957 R14 2.12166 0.00078 -0.00336 0.00338 0.00001 2.12167 R15 2.10748 0.00269 -0.00258 0.00909 0.00651 2.11400 R16 2.86634 0.00037 -0.02083 0.01454 -0.00479 2.86155 R17 2.11102 0.00272 0.00097 0.00856 0.00954 2.12056 R18 2.12847 0.00020 -0.00714 0.00156 -0.00559 2.12289 R19 2.87176 -0.00121 -0.00334 0.00653 0.00407 2.87582 R20 2.12407 0.00067 -0.00599 0.00184 -0.00415 2.11992 R21 2.11812 0.00081 -0.00254 0.00145 -0.00109 2.11702 R22 2.89719 -0.00122 0.01422 -0.00613 0.00843 2.90562 R23 2.11766 0.00113 -0.00513 0.00295 -0.00217 2.11548 R24 2.12184 0.00140 0.00486 0.00219 0.00705 2.12889 R25 2.78367 -0.00152 0.00841 -0.00936 -0.00143 2.78224 R26 2.66348 -0.00172 0.00574 -0.00639 0.00191 2.66539 R27 2.64412 0.00259 -0.00380 0.00699 0.00033 2.64445 R28 2.63089 0.00105 -0.00505 0.00078 -0.00063 2.63026 R29 2.03303 0.00010 -0.00061 0.00016 -0.00045 2.03258 R30 2.63480 0.00050 -0.00775 0.00256 -0.00967 2.62513 R31 2.03263 0.00031 0.00059 0.00071 0.00130 2.03393 R32 2.65815 0.00007 0.00029 -0.00092 0.00047 2.65862 R33 2.03234 0.00015 0.00015 0.00034 0.00049 2.03284 R34 2.64880 0.00195 -0.00954 0.00717 -0.00395 2.64485 R35 2.03299 0.00040 0.00044 0.00103 0.00147 2.03446 A1 1.88028 0.00002 -0.00151 0.00193 -0.00120 1.87908 A2 1.91905 -0.00006 0.00695 -0.00539 0.00890 1.92794 A3 1.94171 -0.00001 0.00724 -0.00061 0.00586 1.94756 A4 1.89469 0.00006 -0.00241 0.00653 0.00352 1.89821 A5 1.94734 0.00018 -0.00324 0.00261 0.00705 1.95438 A6 1.88046 -0.00019 -0.00696 -0.00499 -0.02381 1.85665 A7 1.87155 0.00173 0.00072 0.00695 0.00577 1.87732 A8 1.88699 0.00084 0.00574 -0.00002 0.00494 1.89193 A9 2.00543 -0.00419 -0.00718 -0.02001 -0.02271 1.98271 A10 1.87854 -0.00085 -0.00053 -0.00281 -0.00277 1.87577 A11 1.91632 0.00064 0.00218 0.00493 0.00191 1.91823 A12 1.90092 0.00196 -0.00053 0.01154 0.01362 1.91454 A13 1.91657 -0.00006 -0.01473 0.00645 -0.00414 1.91243 A14 1.89195 -0.00010 -0.00635 -0.00004 0.00032 1.89227 A15 2.00097 0.00005 -0.00117 0.01930 -0.00046 2.00051 A16 1.85739 -0.00032 -0.01308 -0.00329 -0.01932 1.83807 A17 1.90241 -0.00001 0.03571 -0.02457 0.01636 1.91878 A18 1.88898 0.00042 -0.00135 0.00076 0.00548 1.89446 A19 1.87557 -0.00038 -0.01683 0.00606 -0.00745 1.86812 A20 1.94338 -0.00197 0.00077 -0.01313 -0.01455 1.92883 A21 1.99263 0.00330 0.03404 -0.00703 0.02429 2.01693 A22 1.85685 0.00057 -0.00733 0.00279 -0.00507 1.85178 A23 1.88881 -0.00128 -0.01687 -0.00138 -0.01583 1.87298 A24 1.90081 -0.00040 0.00290 0.01345 0.01565 1.91646 A25 1.88909 -0.00016 0.00475 0.00706 0.01461 1.90370 A26 1.93942 -0.00025 0.00967 -0.01451 -0.00229 1.93713 A27 1.94547 0.00098 -0.00264 0.01622 0.00437 1.94984 A28 1.86437 0.00027 -0.00184 0.00132 -0.00200 1.86237 A29 1.88603 0.00003 -0.00812 0.01017 0.00698 1.89300 A30 1.93618 -0.00087 -0.00207 -0.01945 -0.02103 1.91515 A31 1.88175 0.00143 0.00220 0.01260 0.00938 1.89113 A32 1.87285 0.00102 0.00524 0.01069 0.01606 1.88891 A33 2.04399 -0.00196 -0.02889 -0.01425 -0.03399 2.01000 A34 1.86621 -0.00091 -0.00494 -0.01028 -0.01415 1.85206 A35 1.93601 -0.00037 0.00924 -0.00725 -0.00130 1.93471 A36 1.85444 0.00084 0.01886 0.00875 0.02564 1.88008 A37 1.85244 0.00004 -0.00109 0.01011 0.00818 1.86062 A38 1.89639 0.00126 0.00974 -0.00118 0.01248 1.90887 A39 2.08208 -0.00180 -0.02349 0.00059 -0.02822 2.05385 A40 1.87197 -0.00036 0.00054 -0.00205 -0.00230 1.86967 A41 1.87113 0.00104 0.01449 -0.00269 0.01567 1.88680 A42 1.88017 -0.00010 0.00176 -0.00489 -0.00379 1.87638 A43 1.90421 -0.00075 0.00240 -0.00542 -0.00005 1.90416 A44 1.88747 0.00024 0.00161 0.00056 0.00246 1.88993 A45 1.95999 0.00054 -0.01097 -0.00077 -0.01738 1.94261 A46 1.86445 -0.00001 -0.00197 -0.00022 -0.00295 1.86150 A47 1.93752 0.00080 0.00648 0.00078 0.01147 1.94899 A48 1.90709 -0.00085 0.00276 0.00511 0.00691 1.91400 A49 2.10176 0.00109 0.00296 -0.00410 0.00972 2.11149 A50 2.08055 -0.00073 -0.00581 0.00630 -0.01186 2.06868 A51 2.07649 -0.00036 0.00074 0.00123 0.00302 2.07951 A52 2.08789 0.00032 -0.00011 0.00221 0.00042 2.08831 A53 2.08852 0.00013 0.00067 0.00186 0.00340 2.09192 A54 2.09425 -0.00041 0.00088 -0.00240 -0.00111 2.09315 A55 2.09252 0.00025 0.00285 -0.00016 0.00238 2.09490 A56 2.09755 -0.00027 0.00301 -0.00190 0.00108 2.09863 A57 2.08451 0.00003 -0.00381 0.00215 -0.00180 2.08271 A58 2.08905 0.00101 -0.00135 0.00455 0.00010 2.08915 A59 2.09228 -0.00059 0.00083 -0.00218 -0.00028 2.09200 A60 2.09242 -0.00038 0.00245 -0.00110 0.00269 2.09511 A61 2.08886 0.00000 0.00089 0.00177 0.00344 2.09230 A62 2.08711 0.00001 -0.00268 0.00051 -0.00311 2.08400 A63 2.09366 0.00007 0.00486 0.00000 0.00431 2.09797 A64 2.08772 -0.00017 0.01161 -0.01007 0.00759 2.09531 A65 2.07793 0.00107 -0.00583 0.00877 -0.00582 2.07211 A66 2.07756 -0.00092 0.00473 -0.00104 0.00496 2.08252 D1 -3.08251 -0.00021 -0.16764 0.00687 -0.16107 3.03961 D2 -1.06149 0.00012 -0.16502 0.00715 -0.15880 -1.22030 D3 1.06545 0.00045 -0.16622 0.00857 -0.15289 0.91256 D4 -1.02958 -0.00018 -0.16691 0.00994 -0.15531 -1.18489 D5 0.99143 0.00015 -0.16429 0.01022 -0.15304 0.83839 D6 3.11837 0.00048 -0.16549 0.01165 -0.14713 2.97124 D7 1.08182 -0.00004 -0.17631 0.01392 -0.15866 0.92316 D8 3.10284 0.00029 -0.17369 0.01420 -0.15640 2.94644 D9 -1.05341 0.00062 -0.17489 0.01562 -0.15048 -1.20389 D10 2.93525 0.00041 -0.04893 -0.00390 -0.04725 2.88800 D11 -0.50907 0.00020 -0.01111 -0.01270 -0.02044 -0.52951 D12 0.83486 0.00027 -0.04977 -0.00772 -0.05466 0.78020 D13 -2.60946 0.00006 -0.01195 -0.01652 -0.02785 -2.63731 D14 -1.24326 0.00021 -0.04047 -0.01410 -0.04808 -1.29134 D15 1.59560 -0.00001 -0.00265 -0.02290 -0.02127 1.57433 D16 0.26409 -0.00014 -0.17487 -0.00444 -0.18004 0.08405 D17 -1.75842 0.00033 -0.14731 -0.00399 -0.15500 -1.91343 D18 2.41251 -0.00017 -0.14009 -0.01775 -0.16199 2.25052 D19 -1.84681 0.00004 -0.17244 -0.00327 -0.17329 -2.02010 D20 2.41386 0.00052 -0.14488 -0.00282 -0.14826 2.26561 D21 0.30161 0.00002 -0.13766 -0.01659 -0.15524 0.14637 D22 2.38346 -0.00045 -0.17275 -0.00947 -0.17912 2.20434 D23 0.36095 0.00003 -0.14518 -0.00902 -0.15409 0.20686 D24 -1.75130 -0.00048 -0.13797 -0.02278 -0.16108 -1.91238 D25 2.18353 0.00031 0.24380 0.03085 0.27639 2.45992 D26 0.15654 0.00092 0.26227 0.03104 0.29439 0.45092 D27 -2.00473 0.00049 0.23225 0.02897 0.26618 -1.73855 D28 -1.94365 0.00026 0.25120 0.03402 0.28347 -1.66018 D29 2.31254 0.00086 0.26968 0.03422 0.30147 2.61402 D30 0.15128 0.00044 0.23966 0.03215 0.27326 0.42454 D31 0.06964 0.00010 0.25374 0.01757 0.27223 0.34188 D32 -1.95735 0.00071 0.27221 0.01776 0.29024 -1.66712 D33 2.16456 0.00028 0.24220 0.01570 0.26202 2.42659 D34 -2.48786 0.00026 0.17829 0.08846 0.26274 -2.22512 D35 -0.44592 0.00034 0.18431 0.08609 0.26783 -0.17809 D36 1.72349 -0.00025 0.18682 0.06197 0.24205 1.96554 D37 -0.40037 0.00097 0.16700 0.09071 0.25729 -0.14308 D38 1.64157 0.00105 0.17303 0.08833 0.26239 1.90395 D39 -2.47221 0.00046 0.17553 0.06422 0.23660 -2.23560 D40 1.61134 0.00075 0.15076 0.10033 0.25091 1.86225 D41 -2.62991 0.00084 0.15679 0.09796 0.25600 -2.37391 D42 -0.46050 0.00024 0.15929 0.07384 0.23022 -0.23028 D43 -0.69110 -0.00042 -0.20020 -0.03139 -0.22995 -0.92105 D44 1.31362 -0.00026 -0.20225 -0.03178 -0.23358 1.08004 D45 -2.88801 0.00034 -0.19232 -0.02149 -0.21059 -3.09860 D46 -2.76477 -0.00082 -0.19933 -0.05597 -0.25509 -3.01986 D47 -0.76005 -0.00065 -0.20138 -0.05636 -0.25872 -1.01876 D48 1.32151 -0.00005 -0.19146 -0.04607 -0.23573 1.08578 D49 1.48013 -0.00067 -0.19108 -0.05273 -0.24508 1.23505 D50 -2.79833 -0.00051 -0.19313 -0.05313 -0.24871 -3.04704 D51 -0.71677 0.00010 -0.18321 -0.04283 -0.22572 -0.94249 D52 -2.82153 -0.00086 0.01852 -0.05612 -0.04142 -2.86295 D53 -0.81331 -0.00065 0.02322 -0.05393 -0.03375 -0.84707 D54 1.34931 -0.00106 0.01605 -0.06132 -0.04978 1.29953 D55 1.29190 -0.00093 0.03089 -0.05563 -0.02629 1.26561 D56 -2.98306 -0.00072 0.03558 -0.05343 -0.01863 -3.00169 D57 -0.82043 -0.00113 0.02841 -0.06082 -0.03466 -0.85509 D58 -0.73018 -0.00014 0.02163 -0.04470 -0.02340 -0.75358 D59 1.27804 0.00007 0.02632 -0.04250 -0.01574 1.26230 D60 -2.84252 -0.00034 0.01915 -0.04989 -0.03177 -2.87429 D61 2.47444 -0.00072 -0.14126 -0.04875 -0.19220 2.28224 D62 -1.78697 -0.00100 -0.14145 -0.05159 -0.19438 -1.98136 D63 0.31868 -0.00157 -0.14377 -0.04531 -0.19494 0.12375 D64 0.37151 -0.00040 -0.13579 -0.06044 -0.19642 0.17509 D65 2.39328 -0.00068 -0.13598 -0.06328 -0.19860 2.19468 D66 -1.78425 -0.00125 -0.13830 -0.05700 -0.19916 -1.98341 D67 -1.63826 -0.00045 -0.14441 -0.05432 -0.19969 -1.83796 D68 0.38351 -0.00074 -0.14460 -0.05715 -0.20188 0.18163 D69 2.48917 -0.00131 -0.14692 -0.05088 -0.20243 2.28673 D70 0.99033 0.00026 0.17728 0.05086 0.23056 1.22089 D71 -1.91344 0.00033 0.18752 0.03425 0.22595 -1.68749 D72 -1.14668 0.00026 0.17726 0.05786 0.23480 -0.91189 D73 2.23273 0.00033 0.18750 0.04125 0.23018 2.46291 D74 3.08463 0.00033 0.17415 0.05452 0.22716 -2.97140 D75 0.18085 0.00040 0.18439 0.03791 0.22254 0.40340 D76 -2.64366 -0.00056 -0.01277 -0.03088 -0.03931 -2.68297 D77 0.32860 -0.00027 -0.00325 -0.01987 -0.02005 0.30854 D78 0.26066 -0.00068 -0.02385 -0.01362 -0.03666 0.22399 D79 -3.05027 -0.00039 -0.01433 -0.00261 -0.01740 -3.06767 D80 2.67819 0.00062 0.01187 0.02503 0.03398 2.71217 D81 -0.32199 0.00047 -0.00386 0.02420 0.01977 -0.30222 D82 -0.22905 0.00048 0.02166 0.00941 0.02848 -0.20057 D83 3.05395 0.00034 0.00592 0.00858 0.01427 3.06822 D84 -0.02992 0.00006 0.00701 -0.00306 0.00565 -0.02426 D85 2.96435 0.00037 0.02170 0.00671 0.02685 2.99120 D86 -3.00161 -0.00028 -0.00251 -0.01453 -0.01406 -3.01568 D87 -0.00735 0.00003 0.01218 -0.00476 0.00714 -0.00022 D88 -0.03328 0.00028 -0.00348 0.01182 0.00994 -0.02333 D89 -2.99863 -0.00027 -0.02304 -0.00285 -0.02350 -3.02213 D90 2.96797 0.00040 0.01273 0.01231 0.02426 2.99222 D91 0.00261 -0.00016 -0.00683 -0.00236 -0.00919 -0.00657 D92 2.60663 0.00086 0.04646 0.01736 0.05792 2.66455 D93 -0.23230 0.00073 0.01065 0.02446 0.03281 -0.19949 D94 -0.38763 0.00057 0.03192 0.00769 0.03694 -0.35069 D95 3.05663 0.00044 -0.00390 0.01478 0.01183 3.06846 D96 -2.57612 -0.00099 -0.05101 -0.01910 -0.06750 -2.64362 D97 0.26452 -0.00108 -0.01209 -0.02944 -0.04041 0.22411 D98 0.38856 -0.00045 -0.03220 -0.00432 -0.03454 0.35402 D99 -3.05399 -0.00053 0.00672 -0.01466 -0.00745 -3.06144 Item Value Threshold Converged? Maximum Force 0.004189 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.931833 0.001800 NO RMS Displacement 0.197045 0.001200 NO Predicted change in Energy=-4.708803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:33:15 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 -2.790893 -0.184621 0.308896 2 1 0 -3.231689 -0.043763 1.330092 3 1 0 -3.552986 -0.709180 -0.320442 4 6 0 -2.473185 1.174617 -0.330805 5 1 0 -1.938873 0.977216 -1.297601 6 1 0 -3.439403 1.683126 -0.578440 7 6 0 -1.629359 2.079870 0.551292 8 1 0 -1.329954 1.527740 1.477401 9 1 0 -2.274707 2.931219 0.908072 10 6 0 -0.400507 2.657101 -0.127214 11 1 0 -0.296415 3.720634 0.228092 12 1 0 -0.553595 2.713285 -1.232442 13 6 0 0.912961 1.946847 0.176628 14 1 0 1.666264 2.702359 0.526321 15 1 0 0.786778 1.209703 1.008576 16 6 0 1.467667 1.247290 -1.046451 17 1 0 0.665523 0.586556 -1.469797 18 1 0 1.677847 2.023987 -1.830386 19 6 0 2.750859 0.462115 -0.816557 20 1 0 3.189006 0.260258 -1.829350 21 1 0 3.483853 1.102327 -0.261689 22 6 0 2.644755 -0.875922 -0.066508 23 1 0 3.193339 -1.663418 -0.642799 24 1 0 3.175464 -0.770292 0.921583 25 6 0 1.239528 -1.250278 0.163405 26 6 0 0.408553 -1.643332 -0.906362 27 6 0 0.659890 -0.943608 1.399629 28 6 0 -0.968568 -1.465814 -0.809754 29 1 0 0.846215 -1.947245 -1.840703 30 6 0 -0.717290 -0.794303 1.503799 31 1 0 1.281340 -0.707394 2.246059 32 6 0 -1.520741 -0.923457 0.365094 33 1 0 -1.591865 -1.632962 -1.670429 34 1 0 -1.143065 -0.450574 2.430950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121153 0.000000 3 H 1.118934 1.808390 0.000000 4 C 1.535475 2.195076 2.171352 0.000000 5 H 2.157923 3.101377 2.530638 1.122119 0.000000 6 H 2.167120 2.582205 2.408857 1.119589 1.807510 7 C 2.556528 2.771968 3.498437 1.519743 2.174867 8 H 2.536125 2.471420 3.630141 2.168244 2.893872 9 H 3.214641 3.153479 4.049166 2.158671 2.965789 10 C 3.738920 4.175404 4.615984 2.556404 2.560935 11 H 4.634649 4.899074 5.525342 3.396012 3.542845 12 H 3.972289 4.619532 4.641267 2.620167 2.221976 13 C 4.275416 4.740372 5.219793 3.509959 3.353579 14 H 5.314901 5.672493 6.292549 4.494853 4.393156 15 H 3.903001 4.221685 4.927672 3.524561 3.577943 16 C 4.692831 5.422058 5.437078 4.005963 3.426445 17 H 3.962988 4.839932 4.560238 3.390370 2.639156 18 H 5.424400 6.194171 6.091942 4.494579 3.802664 19 C 5.691742 6.376119 6.430904 5.294739 4.742396 20 H 6.366255 7.162389 6.976465 5.928077 5.204990 21 H 6.430726 6.996127 7.266506 5.957878 5.522202 22 C 5.492276 6.097178 6.205182 5.519772 5.095033 23 H 6.237275 6.913506 6.821099 6.345178 5.808727 24 H 6.026260 6.461140 6.842397 6.103965 5.842517 25 C 4.171461 4.775837 4.847173 4.461906 4.147107 26 C 3.720369 4.561985 4.112145 4.071427 3.539879 27 C 3.697792 3.994865 4.556525 4.159020 4.209297 28 C 2.492730 3.423870 2.736994 3.076547 2.673552 29 H 4.577791 5.505132 4.816323 4.800441 4.074818 30 C 2.469683 2.629769 3.372873 3.213345 3.532475 31 H 4.539710 4.652615 5.473357 4.927337 5.075943 32 C 1.470483 2.152306 2.155433 2.406936 2.559677 33 H 2.730033 3.770636 2.553787 3.233236 2.659406 34 H 2.699849 2.395774 3.666709 3.469548 4.071116 6 7 8 9 10 6 H 0.000000 7 C 2.170244 0.000000 8 H 2.949644 1.119004 0.000000 9 H 2.263619 1.126304 1.785062 0.000000 10 C 3.222906 1.517776 2.171202 2.158607 0.000000 11 H 3.831489 2.138529 2.727226 2.235887 1.126135 12 H 3.133182 2.177197 3.058022 2.755271 1.117194 13 C 4.425240 2.573220 2.626467 3.415439 1.523804 14 H 5.322327 3.353990 3.355832 3.966026 2.168110 15 H 4.539091 2.608451 2.191232 3.513745 2.189663 16 C 4.948567 3.582951 3.778249 4.545452 2.514485 17 H 4.341359 3.403126 3.681540 4.449343 2.688141 18 H 5.279186 4.075920 4.498287 4.893353 2.760649 19 C 6.314025 4.865640 4.801129 5.858936 3.901829 20 H 6.893847 5.674071 5.741264 6.669307 4.639690 21 H 6.954792 5.268915 5.135966 6.154201 4.186127 22 C 6.620255 5.233205 4.894851 6.296446 4.664714 23 H 7.429452 6.220649 5.927809 7.308585 5.643442 24 H 7.212890 5.598827 5.088092 6.588302 5.063059 25 C 5.572036 4.412579 4.005772 5.512649 4.247562 26 C 5.097020 4.487769 4.331331 5.605227 4.444701 27 C 5.255158 3.886098 3.173814 4.885465 4.052258 28 C 4.009283 3.854992 3.784580 4.898042 4.217461 29 H 5.756684 5.297901 5.274566 6.410563 5.068565 30 C 4.228861 3.162279 2.401653 4.081660 3.830501 31 H 5.998149 4.371869 3.522146 5.260720 4.447567 32 C 3.371319 3.011053 2.698517 3.965074 3.783872 33 H 3.949971 4.326958 4.468497 5.286462 4.712269 34 H 4.345374 3.189474 2.204067 3.877666 4.093072 11 12 13 14 15 11 H 0.000000 12 H 1.792778 0.000000 13 C 2.147454 2.173406 0.000000 14 H 2.231128 2.832162 1.122742 0.000000 15 H 2.843807 3.013224 1.118679 1.798357 0.000000 16 C 3.294521 2.503844 1.514265 2.151808 2.165215 17 H 3.691963 2.462836 2.149961 3.076133 2.558388 18 H 3.318682 2.410810 2.149210 2.452426 3.084927 19 C 4.582043 4.019969 2.562950 2.828138 2.783454 20 H 5.324981 4.514499 3.471153 3.719110 3.837443 21 H 4.624483 4.454047 2.741317 2.546506 2.983172 22 C 5.464943 4.946843 3.320580 3.756725 2.992945 23 H 6.474940 5.791608 4.348056 4.770619 4.095534 24 H 5.718679 5.539044 3.613408 3.806996 3.103831 25 C 5.203198 4.568754 3.213787 3.992136 2.640228 26 C 5.527757 4.473496 3.783738 4.745466 3.456855 27 C 4.903282 4.666177 3.148731 3.881821 2.192207 28 C 5.331806 4.220869 4.019870 5.108923 3.680482 29 H 6.140876 4.904078 4.386117 5.281486 4.253027 30 C 4.710544 4.451627 3.454418 4.343206 2.554115 31 H 5.115558 5.212293 3.385741 3.838239 2.334784 32 C 4.804720 4.088201 3.767900 4.830066 3.207661 33 H 5.826110 4.489955 4.743501 5.851164 4.573374 34 H 4.792534 4.876261 3.880315 4.632594 2.916155 16 17 18 19 20 16 C 0.000000 17 H 1.122152 0.000000 18 H 1.123383 1.794723 0.000000 19 C 1.521820 2.188798 2.149105 0.000000 20 H 2.133113 2.569769 2.322573 1.121814 0.000000 21 H 2.168380 3.109426 2.563577 1.120281 1.803767 22 C 2.617987 2.832918 3.529257 1.537587 2.166731 23 H 3.407800 3.483700 4.159812 2.178042 2.260188 24 H 3.295507 3.722841 4.198117 2.172613 2.937660 25 C 2.784537 2.524043 3.858516 2.485304 3.170686 26 C 3.081727 2.314281 3.989256 3.150773 3.493777 27 C 3.381693 3.251929 4.502872 3.355546 4.274578 28 C 3.654066 2.705205 4.497101 4.189402 4.615660 29 H 3.349939 2.567171 4.057388 3.237523 3.218985 30 C 3.930129 3.558261 4.979581 4.357831 5.242244 31 H 3.833553 3.982603 4.922913 3.592611 4.602662 32 C 3.954135 3.229043 4.872221 4.643564 5.329023 33 H 4.248051 3.172115 4.908145 4.896703 5.144537 34 H 4.668081 4.422947 5.678027 5.151888 6.117375 21 22 23 24 25 21 H 0.000000 22 C 2.157695 0.000000 23 H 2.806953 1.119466 0.000000 24 H 2.236501 1.126558 1.801467 0.000000 25 C 3.279092 1.472299 2.153607 2.133792 0.000000 26 C 4.172734 2.508958 2.797303 3.429195 1.410465 27 C 3.862718 2.468568 3.332866 2.566453 1.399384 28 C 5.169117 3.735839 4.169939 4.544698 2.422640 29 H 4.330162 2.744130 2.650382 3.800111 2.157987 30 C 4.935965 3.711586 4.544916 3.936126 2.415307 31 H 3.796703 2.689846 3.593775 2.312120 2.152654 32 C 5.435313 4.188067 4.877084 4.731542 2.786859 33 H 5.935425 4.592889 4.894398 5.494557 3.395023 34 H 5.574063 4.556951 5.451910 4.585859 3.384973 26 27 28 29 30 26 C 0.000000 27 C 2.422885 0.000000 28 C 1.391872 2.793912 0.000000 29 H 1.075595 3.397316 2.141978 0.000000 30 C 2.792355 1.389161 2.422105 3.867753 0.000000 31 H 3.402277 1.076309 3.869790 4.292806 2.133782 32 C 2.420123 2.413674 1.406881 3.393548 1.399594 33 H 2.141397 3.869220 1.075732 2.464143 3.397639 34 H 3.868829 2.134796 3.400489 4.944116 1.076589 31 32 33 34 31 H 0.000000 32 C 3.381770 0.000000 33 H 4.944781 2.156805 0.000000 34 H 2.444970 2.152677 4.291943 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0002976 0.6921808 0.5118729 Leave Link 202 at Fri May 8 10:33:16 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 Fri May 8 10:33:16 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= 445.525700188 ECS= 5.733728547 EG= 0.600740031 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.860168766 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.8681980091 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:33:16 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:33:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:33:16 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 Fri May 8 10:33:16 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.165293553764968 DIIS: error= 2.50D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.165293553764968 IErMin= 1 ErrMin= 2.50D-02 ErrMax= 2.50D-02 EMaxC= 1.00D-01 BMatC= 3.53D-02 BMatP= 3.53D-02 IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-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=4.82D-03 MaxDP=7.03D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.305670912096048E-01 Delta-E= -0.134726462555 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.305670912096048E-01 IErMin= 2 ErrMin= 1.11D-02 ErrMax= 1.11D-02 EMaxC= 1.00D-01 BMatC= 6.02D-03 BMatP= 3.53D-02 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 Coeff-Com: -0.618D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.549D+00 0.155D+01 RMSDP=3.33D-03 MaxDP=4.76D-02 DE=-1.35D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.940241300554590E-03 Delta-E= -0.031507332510 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.940241300554590E-03 IErMin= 3 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 6.02D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: 0.193D+00-0.649D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D+00-0.638D+00 0.145D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=6.91D-04 MaxDP=8.99D-03 DE=-3.15D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.197486800755087E-02 Delta-E= -0.001034626707 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.197486800755087E-02 IErMin= 4 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: -0.826D-01 0.286D+00-0.730D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.824D-01 0.286D+00-0.729D+00 0.153D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=9.60D-04 DE=-1.03D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.199904895112013E-02 Delta-E= -0.000024180944 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.199904895112013E-02 IErMin= 5 ErrMin= 4.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 3.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01-0.513D-01 0.142D+00-0.452D+00 0.135D+01 Coeff: 0.146D-01-0.513D-01 0.142D+00-0.452D+00 0.135D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.94D-04 DE=-2.42D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.200002495898843E-02 Delta-E= -0.000000976008 Rises=F Damp=F DIIS: error= 7.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.200002495898843E-02 IErMin= 6 ErrMin= 7.25D-06 ErrMax= 7.25D-06 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D-03 0.309D-02-0.104D-01 0.604D-01-0.365D+00 0.131D+01 Coeff: -0.860D-03 0.309D-02-0.104D-01 0.604D-01-0.365D+00 0.131D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=4.76D-05 DE=-9.76D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.200006903264693E-02 Delta-E= -0.000000044074 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.200006903264693E-02 IErMin= 7 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 6.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-03 0.147D-02-0.363D-02 0.502D-02 0.261D-01-0.312D+00 Coeff-Com: 0.128D+01 Coeff: -0.422D-03 0.147D-02-0.363D-02 0.502D-02 0.261D-01-0.312D+00 Coeff: 0.128D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.02D-05 DE=-4.41D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.200007290845861E-02 Delta-E= -0.000000003876 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.200007290845861E-02 IErMin= 8 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 4.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.927D-03 0.246D-02-0.652D-02 0.136D-01 0.540D-01 Coeff-Com: -0.654D+00 0.159D+01 Coeff: 0.266D-03-0.927D-03 0.246D-02-0.652D-02 0.136D-01 0.540D-01 Coeff: -0.654D+00 0.159D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=8.03D-07 MaxDP=1.43D-05 DE=-3.88D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.200007403122981E-02 Delta-E= -0.000000001123 Rises=F Damp=F DIIS: error= 7.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.200007403122981E-02 IErMin= 9 ErrMin= 7.23D-07 ErrMax= 7.23D-07 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 8.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-04 0.281D-03-0.792D-03 0.276D-02-0.110D-01 0.182D-01 Coeff-Com: 0.148D+00-0.909D+00 0.175D+01 Coeff: -0.802D-04 0.281D-03-0.792D-03 0.276D-02-0.110D-01 0.182D-01 Coeff: 0.148D+00-0.909D+00 0.175D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=9.95D-06 DE=-1.12D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.200007434796134E-02 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.200007434796134E-02 IErMin=10 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 2.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-05 0.765D-05-0.130D-04-0.600D-04 0.858D-03-0.501D-02 Coeff-Com: 0.233D-01 0.332D-01-0.498D+00 0.145D+01 Coeff: -0.234D-05 0.765D-05-0.130D-04-0.600D-04 0.858D-03-0.501D-02 Coeff: 0.233D-01 0.332D-01-0.498D+00 0.145D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=3.97D-06 DE=-3.17D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.200007438957073E-02 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 7.27D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.200007438957073E-02 IErMin=11 ErrMin= 7.27D-08 ErrMax= 7.27D-08 EMaxC= 1.00D-01 BMatC= 4.36D-13 BMatP= 3.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-05-0.750D-05 0.189D-04-0.580D-04 0.189D-03-0.494D-03 Coeff-Com: -0.400D-02 0.311D-01-0.260D-01-0.313D+00 0.131D+01 Coeff: 0.222D-05-0.750D-05 0.189D-04-0.580D-04 0.189D-03-0.494D-03 Coeff: -0.400D-02 0.311D-01-0.260D-01-0.313D+00 0.131D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=1.05D-06 DE=-4.16D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.200007439445926E-02 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.200007439445926E-02 IErMin=12 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 4.74D-14 BMatP= 4.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-07-0.288D-06 0.213D-05-0.608D-05-0.954D-05 0.188D-03 Coeff-Com: -0.673D-03-0.764D-03 0.663D-02 0.248D-01-0.365D+00 0.134D+01 Coeff: 0.238D-07-0.288D-06 0.213D-05-0.608D-05-0.954D-05 0.188D-03 Coeff: -0.673D-03-0.764D-03 0.663D-02 0.248D-01-0.365D+00 0.134D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.57D-07 DE=-4.89D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E=-0.200007439389083E-02 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.88D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin=-0.200007439445926E-02 IErMin=13 ErrMin= 9.88D-09 ErrMax= 9.88D-09 EMaxC= 1.00D-01 BMatC= 6.74D-15 BMatP= 4.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-06 0.720D-06-0.250D-05 0.589D-05-0.700D-06-0.728D-05 Coeff-Com: -0.327D-03 0.181D-02-0.339D-02-0.765D-02 0.116D+00-0.653D+00 Coeff-Com: 0.155D+01 Coeff: -0.177D-06 0.720D-06-0.250D-05 0.589D-05-0.700D-06-0.728D-05 Coeff: -0.327D-03 0.181D-02-0.339D-02-0.765D-02 0.116D+00-0.653D+00 Coeff: 0.155D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=6.97D-09 MaxDP=1.33D-07 DE= 5.68D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=6.97D-09 MaxDP=1.33D-07 DE= 5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.200007439389E-02 A.U. after 14 cycles Convg = 0.6968D-08 -V/T = 1.0000 KE=-1.242271371814D+02 PE=-8.799581813419D+02 EE= 4.763151204399D+02 Leave Link 502 at Fri May 8 10:33:16 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 Fri May 8 10:33:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:33:16 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 Fri May 8 10:33:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.00226153D-02 2.98128979D-01-1.08622398D-01 Cartesian Forces: Max 0.019191738 RMS 0.005803282 Leave Link 716 at Fri May 8 10:33:17 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:33:17 2009, MaxMem= 157286400 cpu: 0.0 (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 203.5200191788 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:33:17 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 6.928D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:33:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:33:17 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= -231.071855931030 Leave Link 401 at Fri May 8 10:33:18 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:33:20 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.005699 CU -0.004746 UV -0.005449 TOTAL -230.750518 ITN= 1 MaxIt= 64 E= -230.7346242731 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7536291169 DE=-1.90D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7571993995 DE=-3.57D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7583695979 DE=-1.17D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7587151395 DE=-3.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7587904658 DE=-7.53D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7588065293 DE=-1.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7588110601 DE=-4.53D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7588126537 DE=-1.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7588133028 DE=-6.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7588135999 DE=-2.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7588137487 DE=-1.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7588138283 DE=-7.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7588138728 DE=-4.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7588138983 DE=-2.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7588139132 DE=-1.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7588139220 DE=-8.81D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7588139273 ( 1) 0.9353322 ( 3)-0.1641302 ( 31)-0.1475583 ( 17) 0.1398499 ( 13)-0.1174821 ( 36) 0.1151911 ( 64) 0.1134998 ( 60)-0.0424240 ( 29)-0.0410240 ( 101)-0.0404712 ( 42)-0.0355174 ( 69)-0.0350448 ( 67) 0.0348811 ( 40)-0.0331028 ( 11)-0.0315274 ( 78)-0.0310173 ( 14)-0.0305779 ( 105)-0.0280445 ( 142)-0.0266135 ( 135) 0.0153174 ( 171) 0.0147809 ( 57)-0.0142313 ( 53)-0.0139342 ( 160) 0.0129718 ( 50)-0.0117893 ( 51)-0.0114656 ( 91) 0.0111610 ( 145) 0.0109547 ( 84) 0.0108085 ( 116) 0.0103608 ( 163)-0.0102756 ( 98) 0.0098919 ( 133) 0.0086897 ( 110) 0.0082685 ( 131)-0.0077742 ( 122)-0.0072179 ( 146) 0.0070472 ( 126)-0.0065634 ( 93) 0.0065524 ( 55)-0.0062700 ( 82) 0.0060764 ( 121)-0.0060520 ( 46)-0.0060497 ( 175)-0.0051959 ( 128)-0.0040123 ( 119)-0.0036537 ( 45)-0.0023081 ( 70) 0.0022916 ( 71) 0.0022201 ( 49) 0.0020236 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195684D+01 2 -0.180489D-05 0.189714D+01 3 0.193246D-06 0.110056D-06 0.188636D+01 4 -0.715659D-06 -0.594332D-05 0.390231D-06 0.114963D+00 5 -0.304142D-06 0.570079D-07 -0.243584D-05 0.106328D-06 0.103914D+00 6 -0.131373D-06 -0.211621D-06 0.101597D-05 0.205891D-06 0.229600D-05 6 6 0.407849D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:33:50 2009, MaxMem= 157286400 cpu: 30.6 (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 Fri May 8 10:33:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 436227 TIMES. Leave Link 702 at Fri May 8 10:33:53 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= 878899 KCalc= 0 KAssym= 607010 1 0 177904 412674 46286 765 2 0 72712 266902 46798 1020 3 0 3076 18605 4881 135 4 0 99300 175784 30118 780 5 0 24144 59344 13238 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:34:01 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.65777676D-02 2.13830111D-01-6.15297681D-02 Cartesian Forces: Max 0.017100986 RMS 0.004022755 Leave Link 716 at Fri May 8 10:34:01 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:34:01 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= 86.059007979 ECS= 2.337862632 EG= 0.203257960 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.600128571 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 119.8845504055 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:34:02 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 Fri May 8 10:34:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:34:02 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. Leave Link 401 at Fri May 8 10:34:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.861373885831966E-01 DIIS: error= 1.35D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.861373885831966E-01 IErMin= 1 ErrMin= 1.35D-02 ErrMax= 1.35D-02 EMaxC= 1.00D-01 BMatC= 6.38D-03 BMatP= 6.38D-03 IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-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=5.54D-03 MaxDP=3.25D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.598545622307540E-01 Delta-E= -0.026282826352 Rises=F Damp=F DIIS: error= 6.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.598545622307540E-01 IErMin= 2 ErrMin= 6.22D-03 ErrMax= 6.22D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 6.38D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02 Coeff-Com: -0.672D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.631D+00 0.163D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=4.35D-03 MaxDP=2.53D-02 DE=-2.63D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.525237192223926E-01 Delta-E= -0.007330843008 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.525237192223926E-01 IErMin= 3 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.264D+00-0.789D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.261D+00-0.780D+00 0.152D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=9.67D-04 MaxDP=4.99D-03 DE=-7.33D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.522456754342215E-01 Delta-E= -0.000278043788 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.522456754342215E-01 IErMin= 4 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 3.98D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.105D+00 0.323D+00-0.716D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.105D+00 0.322D+00-0.715D+00 0.150D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=6.29D-04 DE=-2.78D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.522395313589925E-01 Delta-E= -0.000006144075 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.522395313589925E-01 IErMin= 5 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-01-0.606D-01 0.139D+00-0.389D+00 0.129D+01 Coeff: 0.197D-01-0.606D-01 0.139D+00-0.389D+00 0.129D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=1.09D-04 DE=-6.14D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.522393770845184E-01 Delta-E= -0.000000154274 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.522393770845184E-01 IErMin= 6 ErrMin= 6.11D-06 ErrMax= 6.11D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-02 0.123D-01-0.290D-01 0.954D-01-0.466D+00 0.139D+01 Coeff: -0.401D-02 0.123D-01-0.290D-01 0.954D-01-0.466D+00 0.139D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=5.07D-05 DE=-1.54D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.522393595928037E-01 Delta-E= -0.000000017492 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.522393595928037E-01 IErMin= 7 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.556D-03 0.190D-02-0.148D-01 0.138D+00-0.848D+00 Coeff-Com: 0.172D+01 Coeff: 0.178D-03-0.556D-03 0.190D-02-0.148D-01 0.138D+00-0.848D+00 Coeff: 0.172D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=3.69D-05 DE=-1.75D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.522393541546080E-01 Delta-E= -0.000000005438 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.522393541546080E-01 IErMin= 8 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-03-0.160D-02 0.326D-02-0.322D-02-0.382D-01 0.482D+00 Coeff-Com: -0.146D+01 0.202D+01 Coeff: 0.524D-03-0.160D-02 0.326D-02-0.322D-02-0.382D-01 0.482D+00 Coeff: -0.146D+01 0.202D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=2.25D-05 DE=-5.44D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.522393529548992E-01 Delta-E= -0.000000001200 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.522393529548992E-01 IErMin= 9 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 7.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.481D-03-0.104D-02 0.195D-02 0.420D-03-0.787D-01 Coeff-Com: 0.326D+00-0.759D+00 0.151D+01 Coeff: -0.156D-03 0.481D-03-0.104D-02 0.195D-02 0.420D-03-0.787D-01 Coeff: 0.326D+00-0.759D+00 0.151D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=7.59D-07 MaxDP=5.94D-06 DE=-1.20D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.522393528768674E-01 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.522393528768674E-01 IErMin=10 ErrMin= 5.18D-08 ErrMax= 5.18D-08 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 5.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04-0.826D-04 0.189D-03-0.488D-03 0.142D-02 0.636D-02 Coeff-Com: -0.498D-01 0.177D+00-0.561D+00 0.143D+01 Coeff: 0.269D-04-0.826D-04 0.189D-03-0.488D-03 0.142D-02 0.636D-02 Coeff: -0.498D-01 0.177D+00-0.561D+00 0.143D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=8.29D-07 DE=-7.80D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.522393528734995E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.522393528734995E-01 IErMin=11 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 3.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-05 0.178D-04-0.427D-04 0.143D-03-0.640D-03-0.383D-03 Coeff-Com: 0.125D-01-0.565D-01 0.204D+00-0.704D+00 0.155D+01 Coeff: -0.580D-05 0.178D-04-0.427D-04 0.143D-03-0.640D-03-0.383D-03 Coeff: 0.125D-01-0.565D-01 0.204D+00-0.704D+00 0.155D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=2.45D-07 DE=-3.37D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.522393528733431E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.21D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.522393528733431E-01 IErMin=12 ErrMin= 6.21D-09 ErrMax= 6.21D-09 EMaxC= 1.00D-01 BMatC= 2.37D-15 BMatP= 3.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05-0.351D-05 0.941D-05-0.426D-04 0.255D-03-0.363D-03 Coeff-Com: -0.325D-02 0.201D-01-0.795D-01 0.292D+00-0.830D+00 0.160D+01 Coeff: 0.113D-05-0.351D-05 0.941D-05-0.426D-04 0.255D-03-0.363D-03 Coeff: -0.325D-02 0.201D-01-0.795D-01 0.292D+00-0.830D+00 0.160D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=9.35D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.522393528733431E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.65D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.522393528733431E-01 IErMin=13 ErrMin= 1.65D-09 ErrMax= 1.65D-09 EMaxC= 1.00D-01 BMatC= 1.62D-16 BMatP= 2.37D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-08-0.118D-07-0.545D-06 0.818D-05-0.798D-04 0.306D-03 Coeff-Com: 0.256D-03-0.460D-02 0.209D-01-0.805D-01 0.259D+00-0.695D+00 Coeff-Com: 0.150D+01 Coeff: 0.841D-08-0.118D-07-0.545D-06 0.818D-05-0.798D-04 0.306D-03 Coeff: 0.256D-03-0.460D-02 0.209D-01-0.805D-01 0.259D+00-0.695D+00 Coeff: 0.150D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=2.54D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=2.71D-09 MaxDP=2.54D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.522393528733E-01 A.U. after 14 cycles Convg = 0.2709D-08 -V/T = 1.0011 KE=-4.959435299719D+01 PE=-1.692491944431D+02 EE= 9.901123638769D+01 Leave Link 502 at Fri May 8 10:34:02 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 Fri May 8 10:34:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:34:02 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 Fri May 8 10:34:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.99168475D-02 2.47235508D-01-7.44625997D-02 Cartesian Forces: Max 0.035047062 RMS 0.008298124 Leave Link 716 at Fri May 8 10:34:02 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.052239352873 ONIOM: gridpoint 2 method: high system: model energy: -230.758813927257 ONIOM: gridpoint 3 method: low system: real energy: -0.002000074394 ONIOM: extrapolated energy = -230.813053354525 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.66835353D-02 2.64723582D-01-9.56895665D-02 ONIOM: Dipole moment (Debye): X= 0.0678 Y= 0.6729 Z= -0.2432 Tot= 0.7187 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:34:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.66835353D-02 2.64723582D-01-9.56895665D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001195194 0.001886445 -0.001469108 2 1 -0.000066801 0.000426630 -0.000487533 3 1 -0.000752937 -0.001392906 -0.000689039 4 6 -0.002557003 0.000665485 0.000609205 5 1 -0.000468750 0.000917606 -0.001208506 6 1 -0.000518847 0.000577318 0.000150968 7 6 -0.003467833 0.000115593 0.000082515 8 1 0.001908874 -0.000249987 0.001704760 9 1 0.000652381 -0.000408390 -0.001838359 10 6 0.002380425 0.003841791 0.004245476 11 1 0.000080289 -0.000034433 -0.000583085 12 1 -0.001480594 -0.000802451 -0.002576969 13 6 0.000645201 0.003680562 -0.002442762 14 1 -0.000157737 0.000394533 0.000446241 15 1 -0.000706665 0.002941713 0.000589586 16 6 0.002914559 -0.000528418 -0.000359951 17 1 0.001220254 -0.000777635 -0.001101461 18 1 0.001273196 0.000762863 -0.000509905 19 6 -0.003209309 -0.001627754 0.001782299 20 1 0.001082400 -0.000948721 -0.000500909 21 1 -0.000370726 0.001803304 0.000059643 22 6 -0.001393509 0.002058836 -0.000921085 23 1 -0.000581652 -0.001200981 -0.001355112 24 1 -0.000069409 -0.000956274 -0.001374117 25 6 0.001944143 -0.001922866 -0.002862457 26 6 0.003465389 0.000879386 0.002281161 27 6 0.001767550 -0.005616442 0.003705355 28 6 -0.000124927 0.000891296 0.001312095 29 1 0.000082720 0.000079515 -0.000153623 30 6 -0.002041967 -0.000914639 0.003267295 31 1 0.000685430 -0.000491662 -0.000054645 32 6 -0.000569116 -0.004713103 0.000620604 33 1 -0.000003831 0.000495018 0.000038533 34 1 -0.000366004 0.000168769 -0.000407108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005616442 RMS 0.001704236 Leave Link 716 at Fri May 8 10:34:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007425756 RMS 0.002019523 Search for a local minimum. Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20195D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.28D-03 DEPred=-4.71D-03 R= 4.84D-01 Trust test= 4.84D-01 RLast= 1.72D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00312 0.00351 0.00498 0.01082 Eigenvalues --- 0.01131 0.01661 0.01806 0.01950 0.02032 Eigenvalues --- 0.02096 0.02191 0.02431 0.02595 0.02720 Eigenvalues --- 0.02793 0.03158 0.03390 0.03429 0.03690 Eigenvalues --- 0.03960 0.04411 0.04659 0.04784 0.04845 Eigenvalues --- 0.04910 0.05251 0.05421 0.05844 0.06333 Eigenvalues --- 0.07509 0.07849 0.08069 0.08176 0.08405 Eigenvalues --- 0.08529 0.08767 0.09028 0.09126 0.09359 Eigenvalues --- 0.09535 0.10430 0.11377 0.12519 0.12550 Eigenvalues --- 0.13357 0.13481 0.13812 0.15589 0.15770 Eigenvalues --- 0.15819 0.15875 0.15931 0.20329 0.21442 Eigenvalues --- 0.22273 0.22508 0.22728 0.23449 0.23608 Eigenvalues --- 0.24741 0.27131 0.27166 0.28198 0.28781 Eigenvalues --- 0.28979 0.30681 0.31727 0.36041 0.36468 Eigenvalues --- 0.37079 0.37189 0.37210 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37269 0.37305 Eigenvalues --- 0.37512 0.37708 0.39154 0.40585 0.41784 Eigenvalues --- 0.44888 0.45800 0.47795 0.50016 0.56698 Eigenvalues --- 0.634841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10185394D-03 EMin= 1.63911800D-03 Quartic linear search produced a step of -0.26566. Iteration 1 RMS(Cart)= 0.06310985 RMS(Int)= 0.00138741 Iteration 2 RMS(Cart)= 0.00219078 RMS(Int)= 0.00053009 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00053009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11867 -0.00036 -0.00082 -0.00154 -0.00236 2.11631 R2 2.11448 0.00155 0.00038 0.00393 0.00431 2.11879 R3 2.90163 0.00570 0.00191 -0.00573 -0.00378 2.89785 R4 2.77881 0.00552 0.00251 0.00510 0.00789 2.78670 R5 2.12050 0.00066 -0.00080 0.00171 0.00091 2.12141 R6 2.11572 0.00068 0.00062 0.00208 0.00270 2.11841 R7 2.87190 0.00296 0.00141 0.00627 0.00808 2.87998 R8 2.11461 0.00204 -0.00159 0.00810 0.00651 2.12112 R9 2.12841 -0.00126 -0.00266 -0.00198 -0.00464 2.12376 R10 2.86818 0.00546 0.00235 0.01175 0.01386 2.88204 R11 2.12809 -0.00021 -0.00237 0.00105 -0.00132 2.12676 R12 2.11119 0.00271 0.00103 0.00500 0.00603 2.11722 R13 2.87957 0.00170 0.00159 -0.00370 -0.00227 2.87730 R14 2.12167 0.00030 0.00000 0.00174 0.00173 2.12341 R15 2.11400 -0.00142 -0.00173 -0.00204 -0.00377 2.11023 R16 2.86155 0.00489 0.00127 0.00333 0.00399 2.86554 R17 2.12056 0.00000 -0.00253 0.00103 -0.00150 2.11906 R18 2.12289 0.00112 0.00148 0.00239 0.00387 2.12676 R19 2.87582 0.00119 -0.00108 -0.00134 -0.00262 2.87320 R20 2.11992 0.00105 0.00110 0.00205 0.00315 2.12307 R21 2.11702 0.00082 0.00029 0.00133 0.00162 2.11864 R22 2.90562 0.00383 -0.00224 0.00288 0.00061 2.90622 R23 2.11548 0.00126 0.00058 0.00213 0.00271 2.11819 R24 2.12889 -0.00133 -0.00187 -0.00326 -0.00514 2.12375 R25 2.78224 -0.00067 0.00038 -0.00833 -0.00782 2.77443 R26 2.66539 -0.00350 -0.00051 -0.00734 -0.00838 2.65701 R27 2.64445 0.00293 -0.00009 0.00231 0.00279 2.64724 R28 2.63026 0.00143 0.00017 -0.00111 -0.00137 2.62889 R29 2.03258 0.00014 0.00012 0.00043 0.00055 2.03313 R30 2.62513 0.00429 0.00257 0.00511 0.00834 2.63347 R31 2.03393 0.00025 -0.00035 0.00034 0.00000 2.03393 R32 2.65862 -0.00076 -0.00012 -0.00241 -0.00244 2.65618 R33 2.03284 -0.00011 -0.00013 -0.00006 -0.00019 2.03264 R34 2.64485 0.00314 0.00105 0.00132 0.00245 2.64730 R35 2.03446 -0.00015 -0.00039 -0.00036 -0.00076 2.03370 A1 1.87908 0.00059 0.00032 -0.00034 0.00020 1.87927 A2 1.92794 0.00033 -0.00236 -0.00086 -0.00447 1.92348 A3 1.94756 -0.00172 -0.00156 -0.00169 -0.00282 1.94474 A4 1.89821 -0.00251 -0.00094 -0.00078 -0.00137 1.89684 A5 1.95438 -0.00078 -0.00187 -0.00082 -0.00405 1.95033 A6 1.85665 0.00404 0.00633 0.00449 0.01238 1.86903 A7 1.87732 -0.00173 -0.00153 0.00498 0.00340 1.88072 A8 1.89193 -0.00189 -0.00131 -0.00807 -0.00903 1.88290 A9 1.98271 0.00694 0.00603 0.01004 0.01540 1.99812 A10 1.87577 0.00075 0.00074 -0.00556 -0.00490 1.87087 A11 1.91823 -0.00272 -0.00051 0.00261 0.00299 1.92122 A12 1.91454 -0.00160 -0.00362 -0.00478 -0.00899 1.90555 A13 1.91243 0.00096 0.00110 0.02123 0.02188 1.93431 A14 1.89227 -0.00048 -0.00009 -0.01220 -0.01385 1.87842 A15 2.00051 0.00063 0.00012 -0.01657 -0.01384 1.98667 A16 1.83807 0.00058 0.00513 0.00132 0.00705 1.84511 A17 1.91878 -0.00159 -0.00435 0.01780 0.01248 1.93126 A18 1.89446 -0.00009 -0.00146 -0.01104 -0.01356 1.88090 A19 1.86812 0.00179 0.00198 0.00201 0.00396 1.87209 A20 1.92883 0.00041 0.00387 -0.01255 -0.00832 1.92051 A21 2.01693 -0.00468 -0.00645 0.01047 0.00357 2.02050 A22 1.85178 -0.00057 0.00135 -0.00076 0.00055 1.85233 A23 1.87298 0.00157 0.00420 -0.00579 -0.00190 1.87109 A24 1.91646 0.00183 -0.00416 0.00583 0.00218 1.91864 A25 1.90370 0.00133 -0.00388 0.00540 0.00095 1.90466 A26 1.93713 -0.00446 0.00061 -0.02108 -0.02086 1.91627 A27 1.94984 0.00277 -0.00116 0.01657 0.01671 1.96655 A28 1.86237 0.00001 0.00053 -0.00697 -0.00631 1.85606 A29 1.89300 -0.00111 -0.00185 0.00866 0.00622 1.89922 A30 1.91515 0.00141 0.00559 -0.00292 0.00251 1.91765 A31 1.89113 0.00052 -0.00249 0.00385 0.00190 1.89302 A32 1.88891 -0.00358 -0.00427 -0.00271 -0.00685 1.88206 A33 2.01000 0.00743 0.00903 -0.00034 0.00760 2.01760 A34 1.85206 0.00119 0.00376 0.00122 0.00483 1.85690 A35 1.93471 -0.00551 0.00035 -0.00228 -0.00158 1.93313 A36 1.88008 -0.00048 -0.00681 0.00032 -0.00625 1.87383 A37 1.86062 -0.00109 -0.00217 -0.00294 -0.00507 1.85554 A38 1.90887 -0.00223 -0.00332 -0.00531 -0.00907 1.89980 A39 2.05385 0.00492 0.00750 0.01430 0.02215 2.07601 A40 1.86967 0.00070 0.00061 -0.00254 -0.00183 1.86783 A41 1.88680 -0.00364 -0.00416 -0.01649 -0.02082 1.86598 A42 1.87638 0.00101 0.00101 0.01121 0.01215 1.88853 A43 1.90416 -0.00194 0.00001 -0.00963 -0.01018 1.89399 A44 1.88993 0.00125 -0.00065 0.01040 0.00986 1.89980 A45 1.94261 0.00216 0.00462 0.00734 0.01256 1.95517 A46 1.86150 0.00032 0.00078 -0.00120 -0.00029 1.86121 A47 1.94899 -0.00073 -0.00305 -0.01035 -0.01362 1.93537 A48 1.91400 -0.00108 -0.00184 0.00368 0.00155 1.91555 A49 2.11149 -0.00299 -0.00258 -0.01218 -0.01600 2.09549 A50 2.06868 0.00230 0.00315 0.01092 0.01565 2.08434 A51 2.07951 0.00052 -0.00080 0.00158 0.00049 2.08000 A52 2.08831 0.00039 -0.00011 -0.00184 -0.00195 2.08636 A53 2.09192 -0.00015 -0.00090 0.00080 -0.00013 2.09179 A54 2.09315 -0.00043 0.00029 0.00046 0.00079 2.09394 A55 2.09490 -0.00102 -0.00063 -0.00315 -0.00366 2.09124 A56 2.09863 -0.00018 -0.00029 -0.00156 -0.00198 2.09665 A57 2.08271 0.00094 0.00048 0.00256 0.00289 2.08560 A58 2.08915 0.00110 -0.00003 0.00291 0.00352 2.09267 A59 2.09200 -0.00057 0.00007 -0.00092 -0.00110 2.09090 A60 2.09511 -0.00074 -0.00071 -0.00224 -0.00325 2.09186 A61 2.09230 -0.00097 -0.00091 -0.00113 -0.00232 2.08997 A62 2.08400 0.00079 0.00083 0.00292 0.00399 2.08798 A63 2.09797 0.00005 -0.00115 -0.00002 -0.00101 2.09696 A64 2.09531 -0.00282 -0.00202 -0.00854 -0.01155 2.08376 A65 2.07211 0.00335 0.00155 0.01309 0.01602 2.08813 A66 2.08252 -0.00075 -0.00132 -0.00068 -0.00225 2.08027 D1 3.03961 0.00138 0.04279 -0.02504 0.01773 3.05734 D2 -1.22030 0.00038 0.04219 -0.03310 0.00914 -1.21116 D3 0.91256 0.00160 0.04062 -0.03836 0.00126 0.91382 D4 -1.18489 0.00077 0.04126 -0.02642 0.01456 -1.17033 D5 0.83839 -0.00023 0.04066 -0.03448 0.00597 0.84436 D6 2.97124 0.00099 0.03909 -0.03974 -0.00191 2.96934 D7 0.92316 0.00079 0.04215 -0.02526 0.01609 0.93925 D8 2.94644 -0.00022 0.04155 -0.03332 0.00750 2.95394 D9 -1.20389 0.00100 0.03998 -0.03858 -0.00038 -1.20426 D10 2.88800 0.00147 0.01255 0.03874 0.05030 2.93830 D11 -0.52951 0.00048 0.00543 0.05438 0.05915 -0.47036 D12 0.78020 0.00247 0.01452 0.04094 0.05484 0.83504 D13 -2.63731 0.00148 0.00740 0.05658 0.06369 -2.57362 D14 -1.29134 0.00344 0.01277 0.03955 0.05107 -1.24027 D15 1.57433 0.00245 0.00565 0.05519 0.05992 1.63425 D16 0.08405 0.00006 0.04783 -0.06161 -0.01385 0.07020 D17 -1.91343 -0.00087 0.04118 -0.06777 -0.02610 -1.93952 D18 2.25052 -0.00083 0.04303 -0.03341 0.00987 2.26039 D19 -2.02010 -0.00046 0.04604 -0.07670 -0.03116 -2.05126 D20 2.26561 -0.00139 0.03939 -0.08286 -0.04340 2.22220 D21 0.14637 -0.00134 0.04124 -0.04850 -0.00744 0.13893 D22 2.20434 0.00121 0.04759 -0.06862 -0.02160 2.18274 D23 0.20686 0.00029 0.04094 -0.07477 -0.03385 0.17301 D24 -1.91238 0.00033 0.04279 -0.04041 0.00212 -1.91026 D25 2.45992 -0.00001 -0.07342 0.02597 -0.04776 2.41216 D26 0.45092 -0.00053 -0.07821 0.03220 -0.04633 0.40460 D27 -1.73855 0.00037 -0.07071 0.02657 -0.04506 -1.78361 D28 -1.66018 0.00047 -0.07531 0.05601 -0.01905 -1.67922 D29 2.61402 -0.00005 -0.08009 0.06223 -0.01761 2.59640 D30 0.42454 0.00085 -0.07259 0.05660 -0.01634 0.40819 D31 0.34188 0.00025 -0.07232 0.06101 -0.01158 0.33030 D32 -1.66712 -0.00027 -0.07710 0.06724 -0.01015 -1.67727 D33 2.42659 0.00063 -0.06961 0.06161 -0.00888 2.41771 D34 -2.22512 0.00040 -0.06980 0.06048 -0.00892 -2.23404 D35 -0.17809 -0.00140 -0.07115 0.04289 -0.02800 -0.20609 D36 1.96554 -0.00083 -0.06430 0.03573 -0.02810 1.93744 D37 -0.14308 0.00088 -0.06835 0.06540 -0.00300 -0.14608 D38 1.90395 -0.00092 -0.06970 0.04780 -0.02208 1.88187 D39 -2.23560 -0.00035 -0.06286 0.04065 -0.02218 -2.25779 D40 1.86225 0.00199 -0.06666 0.06435 -0.00227 1.85998 D41 -2.37391 0.00019 -0.06801 0.04675 -0.02135 -2.39525 D42 -0.23028 0.00076 -0.06116 0.03959 -0.02145 -0.25173 D43 -0.92105 0.00319 0.06109 0.00367 0.06467 -0.85639 D44 1.08004 0.00301 0.06205 0.00568 0.06777 1.14781 D45 -3.09860 0.00464 0.05594 0.00386 0.05963 -3.03897 D46 -3.01986 0.00056 0.06777 -0.01897 0.04867 -2.97119 D47 -1.01876 0.00038 0.06873 -0.01696 0.05177 -0.96700 D48 1.08578 0.00201 0.06262 -0.01878 0.04363 1.12941 D49 1.23505 0.00041 0.06511 -0.01392 0.05131 1.28637 D50 -3.04704 0.00022 0.06607 -0.01191 0.05441 -2.99263 D51 -0.94249 0.00185 0.05996 -0.01373 0.04627 -0.89622 D52 -2.86295 0.00125 0.01100 0.06024 0.07143 -2.79152 D53 -0.84707 0.00038 0.00897 0.05306 0.06220 -0.78487 D54 1.29953 0.00359 0.01323 0.07464 0.08815 1.38767 D55 1.26561 -0.00067 0.00698 0.05718 0.06430 1.32991 D56 -3.00169 -0.00153 0.00495 0.05000 0.05506 -2.94662 D57 -0.85509 0.00167 0.00921 0.07159 0.08101 -0.77408 D58 -0.75358 0.00114 0.00622 0.05677 0.06295 -0.69063 D59 1.26230 0.00028 0.00418 0.04959 0.05372 1.31602 D60 -2.87429 0.00349 0.00844 0.07118 0.07967 -2.79462 D61 2.28224 -0.00183 0.05106 -0.11059 -0.05965 2.22259 D62 -1.98136 -0.00181 0.05164 -0.11150 -0.06013 -2.04148 D63 0.12375 -0.00100 0.05179 -0.09569 -0.04369 0.08006 D64 0.17509 -0.00087 0.05218 -0.10333 -0.05118 0.12391 D65 2.19468 -0.00085 0.05276 -0.10424 -0.05166 2.14302 D66 -1.98341 -0.00004 0.05291 -0.08844 -0.03521 -2.01862 D67 -1.83796 -0.00037 0.05305 -0.09779 -0.04462 -1.88258 D68 0.18163 -0.00035 0.05363 -0.09870 -0.04510 0.13653 D69 2.28673 0.00045 0.05378 -0.08290 -0.02866 2.25807 D70 1.22089 -0.00281 -0.06125 0.02872 -0.03320 1.18770 D71 -1.68749 -0.00206 -0.06003 0.02686 -0.03403 -1.72152 D72 -0.91189 -0.00133 -0.06238 0.04325 -0.01931 -0.93119 D73 2.46291 -0.00058 -0.06115 0.04139 -0.02014 2.44278 D74 -2.97140 -0.00058 -0.06035 0.04875 -0.01162 -2.98302 D75 0.40340 0.00017 -0.05912 0.04689 -0.01245 0.39095 D76 -2.68297 0.00265 0.01044 0.01100 0.02094 -2.66204 D77 0.30854 0.00114 0.00533 0.00660 0.01152 0.32006 D78 0.22399 0.00213 0.00974 0.01408 0.02376 0.24775 D79 -3.06767 0.00062 0.00462 0.00968 0.01434 -3.05333 D80 2.71217 -0.00400 -0.00903 -0.02642 -0.03494 2.67724 D81 -0.30222 -0.00170 -0.00525 -0.00699 -0.01222 -0.31444 D82 -0.20057 -0.00278 -0.00757 -0.02633 -0.03349 -0.23405 D83 3.06822 -0.00048 -0.00379 -0.00690 -0.01077 3.05745 D84 -0.02426 0.00047 -0.00150 -0.00046 -0.00231 -0.02657 D85 2.99120 -0.00151 -0.00713 -0.00290 -0.00986 2.98133 D86 -3.01568 0.00196 0.00374 0.00391 0.00720 -3.00848 D87 -0.00022 -0.00002 -0.00190 0.00147 -0.00035 -0.00057 D88 -0.02333 0.00108 -0.00264 0.02501 0.02195 -0.00138 D89 -3.02213 0.00216 0.00624 0.01099 0.01676 -3.00538 D90 2.99222 -0.00127 -0.00644 0.00546 -0.00097 2.99125 D91 -0.00657 -0.00020 0.00244 -0.00856 -0.00617 -0.01275 D92 2.66455 -0.00254 -0.01539 0.01716 0.00264 2.66719 D93 -0.19949 -0.00218 -0.00872 -0.00072 -0.00906 -0.20854 D94 -0.35069 -0.00057 -0.00981 0.01951 0.01004 -0.34064 D95 3.06846 -0.00022 -0.00314 0.00162 -0.00166 3.06681 D96 -2.64362 0.00244 0.01793 -0.02634 -0.00885 -2.65247 D97 0.22411 0.00111 0.01074 -0.01211 -0.00152 0.22259 D98 0.35402 0.00141 0.00918 -0.01197 -0.00321 0.35081 D99 -3.06144 0.00009 0.00198 0.00227 0.00412 -3.05732 Item Value Threshold Converged? Maximum Force 0.007426 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.335810 0.001800 NO RMS Displacement 0.063189 0.001200 NO Predicted change in Energy=-2.635455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:34:03 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 -2.783627 -0.186876 0.329831 2 1 0 -3.212437 -0.044567 1.354555 3 1 0 -3.555348 -0.710727 -0.292384 4 6 0 -2.477335 1.172800 -0.309707 5 1 0 -1.969742 0.982239 -1.292695 6 1 0 -3.453877 1.675936 -0.533083 7 6 0 -1.623023 2.096958 0.549779 8 1 0 -1.300957 1.580355 1.492797 9 1 0 -2.272675 2.953139 0.878318 10 6 0 -0.418920 2.680519 -0.182038 11 1 0 -0.340402 3.763318 0.114581 12 1 0 -0.600942 2.673016 -1.287512 13 6 0 0.922634 2.030331 0.127492 14 1 0 1.660179 2.827343 0.416298 15 1 0 0.821934 1.359143 1.014258 16 6 0 1.479735 1.251210 -1.048096 17 1 0 0.672451 0.581746 -1.445029 18 1 0 1.715024 1.985531 -1.867857 19 6 0 2.747880 0.459867 -0.770069 20 1 0 3.222960 0.263821 -1.769106 21 1 0 3.457806 1.105317 -0.190112 22 6 0 2.636878 -0.896406 -0.053575 23 1 0 3.173038 -1.667307 -0.665667 24 1 0 3.177630 -0.833018 0.929576 25 6 0 1.239775 -1.286719 0.172835 26 6 0 0.415065 -1.616385 -0.917162 27 6 0 0.656950 -1.061840 1.426692 28 6 0 -0.959634 -1.426972 -0.819065 29 1 0 0.856309 -1.871005 -1.864791 30 6 0 -0.722061 -0.888823 1.528878 31 1 0 1.278446 -0.885097 2.287472 32 6 0 -1.516249 -0.939367 0.375967 33 1 0 -1.577857 -1.535379 -1.692578 34 1 0 -1.152859 -0.592016 2.469358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119905 0.000000 3 H 1.121217 1.809355 0.000000 4 C 1.533474 2.189093 2.170274 0.000000 5 H 2.159127 3.099444 2.526045 1.122599 0.000000 6 H 2.159612 2.565464 2.400915 1.121017 1.805792 7 C 2.571240 2.785683 3.510871 1.524018 2.181174 8 H 2.583390 2.512616 3.676712 2.190659 2.926428 9 H 3.228250 3.177451 4.054591 2.150092 2.947798 10 C 3.751773 4.194157 4.620596 2.554719 2.553970 11 H 4.649700 4.928094 5.524362 3.384861 3.517041 12 H 3.944476 4.602791 4.600925 2.593762 2.175400 13 C 4.323577 4.786407 5.267069 3.533594 3.388401 14 H 5.370326 5.733287 6.342073 4.514822 4.416038 15 H 3.982296 4.285131 5.015204 3.559885 3.641090 16 C 4.705638 5.428466 5.456405 4.026135 3.468582 17 H 3.960478 4.829316 4.568738 3.399919 2.676711 18 H 5.457751 6.227769 6.126071 4.545793 3.861982 19 C 5.676762 6.347744 6.428776 5.293682 4.775140 20 H 6.378695 7.160076 7.005420 5.953943 5.263766 21 H 6.394966 6.942649 7.245192 5.936730 5.539776 22 C 5.480174 6.076425 6.199611 5.522897 5.126955 23 H 6.218082 6.891216 6.806288 6.334005 5.819058 24 H 6.026091 6.452535 6.844058 6.126806 5.893138 25 C 4.173975 4.770911 4.851949 4.483190 4.194872 26 C 3.718887 4.559614 4.120042 4.063808 3.546995 27 C 3.715674 4.001525 4.563109 4.222847 4.298003 28 C 2.486916 3.422103 2.743744 3.053142 2.654984 29 H 4.571847 5.500432 4.825083 4.774538 4.056458 30 C 2.486061 2.635361 3.372867 3.272869 3.608165 31 H 4.562928 4.663138 5.481937 5.008610 5.182206 32 C 1.474658 2.152987 2.157984 2.419728 2.585083 33 H 2.713390 3.765554 2.559505 3.171061 2.579124 34 H 2.720499 2.405066 3.662413 3.548523 4.159161 6 7 8 9 10 6 H 0.000000 7 C 2.168382 0.000000 8 H 2.957769 1.122447 0.000000 9 H 2.240210 1.123847 1.790629 0.000000 10 C 3.216114 1.525112 2.189389 2.152925 0.000000 11 H 3.803993 2.147386 2.754536 2.230103 1.125434 12 H 3.114895 2.179938 3.068232 2.750269 1.120384 13 C 4.440249 2.581305 2.647809 3.409591 1.522603 14 H 5.327348 3.366110 3.388533 3.961897 2.168459 15 H 4.558200 2.595751 2.187373 3.483662 2.171837 16 C 4.978570 3.591044 3.781100 4.548429 2.529400 17 H 4.365259 3.397694 3.677279 4.437929 2.681619 18 H 5.347430 4.123098 4.533685 4.937558 2.806903 19 C 6.324301 4.850449 4.771702 5.842906 3.912249 20 H 6.935558 5.676369 5.730540 6.666579 4.649999 21 H 6.943674 5.229304 5.069879 6.115096 4.184535 22 C 6.629040 5.241280 4.902260 6.308021 4.706250 23 H 7.423668 6.216848 5.934889 7.306722 5.660357 24 H 7.239552 5.636956 5.118528 6.636523 5.149349 25 C 5.595178 4.448255 4.051881 5.550802 4.314648 26 C 5.094665 4.482704 4.355662 5.597164 4.438392 27 C 5.313665 3.993152 3.289220 5.000347 4.213165 28 C 3.991375 3.838216 3.808573 4.877556 4.191617 29 H 5.738635 5.265165 5.276275 6.370835 5.017393 30 C 4.276972 3.268831 2.536388 4.193841 3.969802 31 H 6.075303 4.508964 3.655583 5.415554 4.657591 32 C 3.379435 3.043169 2.764536 3.997016 3.823490 33 H 3.895693 4.268967 4.464425 5.219107 4.625869 34 H 4.410549 3.337127 2.386378 4.043948 4.275284 11 12 13 14 15 11 H 0.000000 12 H 1.795134 0.000000 13 C 2.144451 2.176365 0.000000 14 H 2.229217 2.835393 1.123659 0.000000 15 H 2.817889 3.008153 1.116686 1.793271 0.000000 16 C 3.312915 2.531416 1.516376 2.158982 2.167407 17 H 3.685194 2.453518 2.152629 3.079423 2.583560 18 H 3.363832 2.484579 2.147395 2.434958 3.081648 19 C 4.607915 4.047269 2.569727 2.862778 2.775210 20 H 5.337818 4.545149 3.465420 3.713477 3.835592 21 H 4.645880 4.487250 2.717282 2.562142 2.909082 22 C 5.532224 4.974621 3.396646 3.878276 3.085740 23 H 6.514962 5.785155 4.400675 4.864284 4.184404 24 H 5.845261 5.611182 3.731905 3.995542 3.219013 25 C 5.291808 4.604385 3.332485 4.142646 2.807699 26 C 5.529596 4.423618 3.827201 4.803659 3.570672 27 C 5.098872 4.785222 3.364526 4.141631 2.461398 28 C 5.309826 4.142222 4.048684 5.146721 3.781203 29 H 6.090618 4.806761 4.381097 5.284320 4.327118 30 C 4.877326 4.542402 3.631854 4.552229 2.775266 31 H 5.380510 5.382637 3.645798 4.174832 2.620323 32 C 4.854501 4.080963 3.850843 4.927415 3.340309 33 H 5.733525 4.339243 4.720106 5.828000 4.632949 34 H 5.017369 5.007906 4.082734 4.880600 3.134350 16 17 18 19 20 16 C 0.000000 17 H 1.121358 0.000000 18 H 1.125432 1.798987 0.000000 19 C 1.520433 2.185825 2.144663 0.000000 20 H 2.129231 2.590598 2.290831 1.123480 0.000000 21 H 2.161062 3.099540 2.574276 1.121139 1.804575 22 C 2.634446 2.824899 3.528030 1.537908 2.152362 23 H 3.395772 3.452330 4.112699 2.171757 2.224708 24 H 3.337371 3.730446 4.231911 2.178309 2.913416 25 C 2.826542 2.535844 3.885603 2.492792 3.179360 26 C 3.061661 2.275231 3.945569 3.126418 3.485005 27 C 3.485936 3.308837 4.610862 3.393131 4.307540 28 C 3.629825 2.662796 4.460822 4.160315 4.610363 29 H 3.286925 2.495193 3.950983 3.195218 3.188679 30 C 4.008546 3.598800 5.073372 4.375456 5.269580 31 H 3.966149 4.055913 5.069307 3.649209 4.642948 32 C 3.975236 3.228037 4.902132 4.631852 5.339391 33 H 4.186801 3.099578 4.823960 4.852219 5.127457 34 H 4.764506 4.475702 5.803442 5.178428 6.151815 21 22 23 24 25 21 H 0.000000 22 C 2.167823 0.000000 23 H 2.827488 1.120898 0.000000 24 H 2.255957 1.123840 1.800238 0.000000 25 C 3.282260 1.468163 2.141363 2.129268 0.000000 26 C 4.146630 2.490102 2.769884 3.414070 1.406031 27 C 3.892996 2.477635 3.327950 2.579401 1.400861 28 C 5.130482 3.715155 4.142495 4.530726 2.416803 29 H 4.293114 2.720436 2.616605 3.778152 2.154148 30 C 4.939920 3.713043 4.538046 3.945867 2.417845 31 H 3.853541 2.706652 3.594768 2.335272 2.152786 32 C 5.407625 4.175503 4.858427 4.727610 2.785245 33 H 5.881206 4.567123 4.862402 5.475734 3.388311 34 H 5.586766 4.562889 5.449589 4.602407 3.388412 26 27 28 29 30 26 C 0.000000 27 C 2.420678 0.000000 28 C 1.391150 2.791073 0.000000 29 H 1.075884 3.395342 2.142045 0.000000 30 C 2.793836 1.393574 2.420514 3.869486 0.000000 31 H 3.398513 1.076308 3.866938 4.288531 2.139511 32 C 2.420850 2.416985 1.405590 3.393815 1.400891 33 H 2.139993 3.866322 1.075629 2.463222 3.395321 34 H 3.869915 2.140864 3.398267 4.945444 1.076190 31 32 33 34 31 H 0.000000 32 C 3.386314 0.000000 33 H 4.941876 2.153580 0.000000 34 H 2.455652 2.152903 4.288622 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9746759 0.6915682 0.5049473 Leave Link 202 at Fri May 8 10:34:03 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 Fri May 8 10:34:03 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= 443.528158796 ECS= 5.716283155 EG= 0.602492141 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 449.846934092 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 525.8549633351 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:34:03 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:34:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:34:03 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 Fri May 8 10:34:03 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.136564844460736E-01 DIIS: error= 7.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.136564844460736E-01 IErMin= 1 ErrMin= 7.96D-03 ErrMax= 7.96D-03 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 3.52D-03 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.96D-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=1.57D-03 MaxDP=1.67D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.191348540852232E-03 Delta-E= -0.013847832987 Rises=F Damp=F DIIS: error= 3.66D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.191348540852232E-03 IErMin= 2 ErrMin= 3.66D-03 ErrMax= 3.66D-03 EMaxC= 1.00D-01 BMatC= 6.18D-04 BMatP= 3.52D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: -0.616D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.594D+00 0.159D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=1.37D-02 DE=-1.38D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.370874721897962E-02 Delta-E= -0.003517398678 Rises=F Damp=F DIIS: error= 6.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.370874721897962E-02 IErMin= 3 ErrMin= 6.25D-04 ErrMax= 6.25D-04 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 6.18D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03 Coeff-Com: 0.206D+00-0.665D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.205D+00-0.661D+00 0.146D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=3.17D-03 DE=-3.52D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.383667004587096E-02 Delta-E= -0.000127922827 Rises=F Damp=F DIIS: error= 9.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.383667004587096E-02 IErMin= 4 ErrMin= 9.42D-05 ErrMax= 9.42D-05 EMaxC= 1.00D-01 BMatC= 6.08D-07 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-01 0.249D+00-0.641D+00 0.147D+01 Coeff: -0.741D-01 0.249D+00-0.641D+00 0.147D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=4.50D-04 DE=-1.28D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.384041723623341E-02 Delta-E= -0.000003747190 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.384041723623341E-02 IErMin= 5 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 6.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-01-0.534D-01 0.145D+00-0.475D+00 0.137D+01 Coeff: 0.158D-01-0.534D-01 0.145D+00-0.475D+00 0.137D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=8.34D-06 MaxDP=8.27D-05 DE=-3.75D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.384057727137588E-02 Delta-E= -0.000000160035 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.384057727137588E-02 IErMin= 6 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 9.31D-10 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-02 0.895D-02-0.244D-01 0.882D-01-0.378D+00 0.131D+01 Coeff: -0.265D-02 0.895D-02-0.244D-01 0.882D-01-0.378D+00 0.131D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.32D-05 DE=-1.60D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.384058267013643E-02 Delta-E= -0.000000005399 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.384058267013643E-02 IErMin= 7 ErrMin= 5.58D-07 ErrMax= 5.58D-07 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 9.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-04 0.290D-03-0.633D-03-0.165D-03 0.251D-01-0.275D+00 Coeff-Com: 0.125D+01 Coeff: -0.910D-04 0.290D-03-0.633D-03-0.165D-03 0.251D-01-0.275D+00 Coeff: 0.125D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=2.36D-06 DE=-5.40D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.384058291933798E-02 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.384058291933798E-02 IErMin= 8 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 4.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.733D-03 0.192D-02-0.564D-02 0.156D-01-0.917D-03 Coeff-Com: -0.343D+00 0.133D+01 Coeff: 0.219D-03-0.733D-03 0.192D-02-0.564D-02 0.156D-01-0.917D-03 Coeff: -0.343D+00 0.133D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=8.70D-08 MaxDP=8.96D-07 DE=-2.49D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.384058293639100E-02 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.384058293639100E-02 IErMin= 9 ErrMin= 3.76D-08 ErrMax= 3.76D-08 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-04 0.285D-03-0.753D-03 0.229D-02-0.727D-02 0.135D-01 Coeff-Com: 0.709D-01-0.514D+00 0.144D+01 Coeff: -0.851D-04 0.285D-03-0.753D-03 0.229D-02-0.727D-02 0.135D-01 Coeff: 0.709D-01-0.514D+00 0.144D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.76D-07 DE=-1.71D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.384058293911949E-02 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.384058293911949E-02 IErMin=10 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 1.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-04-0.102D-03 0.268D-03-0.823D-03 0.271D-02-0.619D-02 Coeff-Com: -0.180D-01 0.181D+00-0.665D+00 0.151D+01 Coeff: 0.303D-04-0.102D-03 0.268D-03-0.823D-03 0.271D-02-0.619D-02 Coeff: -0.180D-01 0.181D+00-0.665D+00 0.151D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=7.95D-09 MaxDP=1.47D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=7.95D-09 MaxDP=1.47D-07 DE=-2.73D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.384058293912E-02 A.U. after 11 cycles Convg = 0.7950D-08 -V/T = 1.0000 KE=-1.241655543330D+02 PE=-8.760186200368D+02 EE= 4.743253704518D+02 Leave Link 502 at Fri May 8 10:34:04 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 Fri May 8 10:34:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:34:04 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 Fri May 8 10:34:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.85455285D-02 3.21776385D-01-1.04738729D-01 Cartesian Forces: Max 0.016063579 RMS 0.005529340 Leave Link 716 at Fri May 8 10:34:04 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:34:04 2009, MaxMem= 157286400 cpu: 0.0 (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 203.5318720674 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:34:04 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 7.031D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:34:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:34:04 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= -231.071071012801 Leave Link 401 at Fri May 8 10:34:05 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:34:07 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.001802 CU -0.000738 UV -0.001703 TOTAL -230.755633 ITN= 1 MaxIt= 64 E= -230.7513897426 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7567967138 DE=-5.41D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7577070860 DE=-9.10D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7579035376 DE=-1.96D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7579497922 DE=-4.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7579625172 DE=-1.27D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7579662426 DE=-3.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7579674570 DE=-1.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7579678898 DE=-4.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7579680597 DE=-1.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7579681338 DE=-7.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7579681696 DE=-3.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7579681883 DE=-1.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7579681987 DE=-1.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7579682047 DE=-6.01D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7579682083 ( 1) 0.9351314 ( 3)-0.1637314 ( 31)-0.1483737 ( 17) 0.1399774 ( 13)-0.1178334 ( 36) 0.1152603 ( 64) 0.1139264 ( 60)-0.0424629 ( 29)-0.0409802 ( 101)-0.0405566 ( 42)-0.0354556 ( 69)-0.0351207 ( 67) 0.0349622 ( 40)-0.0332161 ( 11)-0.0314326 ( 78)-0.0311595 ( 14)-0.0305841 ( 105)-0.0280984 ( 142)-0.0267523 ( 135) 0.0153327 ( 171) 0.0148720 ( 57)-0.0143751 ( 53)-0.0140543 ( 160) 0.0130350 ( 50)-0.0119046 ( 51)-0.0115746 ( 91) 0.0113220 ( 145) 0.0109904 ( 84) 0.0109651 ( 116) 0.0103912 ( 163)-0.0103143 ( 98) 0.0098777 ( 133) 0.0087237 ( 110) 0.0082648 ( 131)-0.0078777 ( 122)-0.0073194 ( 146) 0.0071104 ( 126)-0.0066455 ( 93) 0.0066203 ( 55)-0.0064285 ( 46)-0.0061666 ( 121)-0.0061321 ( 82) 0.0061226 ( 175)-0.0052207 ( 128)-0.0040978 ( 119)-0.0037285 ( 158) 0.0017617 ( 162) 0.0017175 ( 21) 0.0012838 ( 24)-0.0012666 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195669D+01 2 0.158108D-05 0.189640D+01 3 -0.359947D-07 0.850395D-07 0.188644D+01 4 -0.144424D-06 0.470929D-05 0.451619D-08 0.114841D+00 5 -0.162459D-07 0.104995D-06 0.155808D-05 0.896078D-07 0.104664D+00 6 0.416303D-07 -0.241476D-07 -0.144209D-06 -0.840165D-07 -0.201766D-05 6 6 0.409632D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:34:35 2009, MaxMem= 157286400 cpu: 27.4 (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 Fri May 8 10:34:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 436380 TIMES. Leave Link 702 at Fri May 8 10:34:38 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= 878355 KCalc= 0 KAssym= 605979 1 0 177464 412194 46276 765 2 0 72512 266672 46793 1020 3 0 3068 18601 4881 135 4 0 99240 175684 30113 780 5 0 24132 59324 13237 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:34:46 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.10975610D-02 2.20982713D-01-5.37326270D-02 Cartesian Forces: Max 0.016105335 RMS 0.003880961 Leave Link 716 at Fri May 8 10:34:46 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:34:46 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= 86.065217290 ECS= 2.337308092 EG= 0.203269146 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.605794527 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 119.8902163621 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:34:46 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 Fri May 8 10:34:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:34:46 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. Leave Link 401 at Fri May 8 10:34:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.616385666033068E-01 DIIS: error= 7.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.616385666033068E-01 IErMin= 1 ErrMin= 7.97D-03 ErrMax= 7.97D-03 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.86D-03 MaxDP=1.69D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.549182759111204E-01 Delta-E= -0.006720290692 Rises=F Damp=F DIIS: error= 3.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.549182759111204E-01 IErMin= 2 ErrMin= 3.71D-03 ErrMax= 3.71D-03 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02 Coeff-Com: -0.776D+00 0.178D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.747D+00 0.175D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.49D-03 MaxDP=1.52D-02 DE=-6.72D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.528190463743243E-01 Delta-E= -0.002099229537 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.528190463743243E-01 IErMin= 3 ErrMin= 4.09D-04 ErrMax= 4.09D-04 EMaxC= 1.00D-01 BMatC= 7.19D-06 BMatP= 3.20D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: 0.279D+00-0.746D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D+00-0.743D+00 0.146D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=4.16D-04 MaxDP=2.28D-03 DE=-2.10D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.527699087315767E-01 Delta-E= -0.000049137643 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.527699087315767E-01 IErMin= 4 ErrMin= 5.36D-05 ErrMax= 5.36D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 7.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D+00 0.323D+00-0.699D+00 0.149D+01 Coeff: -0.119D+00 0.323D+00-0.699D+00 0.149D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=5.10D-05 MaxDP=2.18D-04 DE=-4.91D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.527689309793828E-01 Delta-E= -0.000000977752 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.527689309793828E-01 IErMin= 5 ErrMin= 7.90D-06 ErrMax= 7.90D-06 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-01-0.889D-01 0.193D+00-0.519D+00 0.138D+01 Coeff: 0.329D-01-0.889D-01 0.193D+00-0.519D+00 0.138D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=9.50D-06 MaxDP=4.18D-05 DE=-9.78D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.527688974375735E-01 Delta-E= -0.000000033542 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.527688974375735E-01 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 5.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.185D-01-0.404D-01 0.119D+00-0.441D+00 0.135D+01 Coeff: -0.684D-02 0.185D-01-0.404D-01 0.119D+00-0.441D+00 0.135D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.11D-05 DE=-3.35D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.527688960766284E-01 Delta-E= -0.000000001361 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.527688960766284E-01 IErMin= 7 ErrMin= 4.98D-07 ErrMax= 4.98D-07 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.837D-03-0.226D-02 0.507D-02-0.181D-01 0.982D-01-0.525D+00 Coeff-Com: 0.144D+01 Coeff: 0.837D-03-0.226D-02 0.507D-02-0.181D-01 0.982D-01-0.525D+00 Coeff: 0.144D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=5.31D-06 DE=-1.36D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.527688959287929E-01 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.527688959287929E-01 IErMin= 8 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-04-0.252D-03 0.477D-03 0.792D-03-0.223D-01 0.199D+00 Coeff-Com: -0.852D+00 0.167D+01 Coeff: 0.925D-04-0.252D-03 0.477D-03 0.792D-03-0.223D-01 0.199D+00 Coeff: -0.852D+00 0.167D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=2.54D-06 DE=-1.48D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.527688959028154E-01 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 8.18D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.527688959028154E-01 IErMin= 9 ErrMin= 8.18D-08 ErrMax= 8.18D-08 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 2.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.445D-03-0.941D-03 0.159D-02 0.405D-02-0.767D-01 Coeff-Com: 0.424D+00-0.115D+01 0.180D+01 Coeff: -0.164D-03 0.445D-03-0.941D-03 0.159D-02 0.405D-02-0.767D-01 Coeff: 0.424D+00-0.115D+01 0.180D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=9.80D-07 DE=-2.60D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.527688958987085E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.527688958987085E-01 IErMin=10 ErrMin= 3.07D-08 ErrMax= 3.07D-08 EMaxC= 1.00D-01 BMatC= 3.46D-14 BMatP= 2.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-04-0.172D-03 0.369D-03-0.764D-03 0.729D-04 0.177D-01 Coeff-Com: -0.125D+00 0.412D+00-0.971D+00 0.167D+01 Coeff: 0.634D-04-0.172D-03 0.369D-03-0.764D-03 0.729D-04 0.177D-01 Coeff: -0.125D+00 0.412D+00-0.971D+00 0.167D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=4.15D-07 DE=-4.11D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.527688958980548E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.527688958980548E-01 IErMin=11 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 4.65D-15 BMatP= 3.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04 0.470D-04-0.102D-03 0.226D-03-0.214D-03-0.358D-02 Coeff-Com: 0.335D-01-0.127D+00 0.380D+00-0.995D+00 0.171D+01 Coeff: -0.173D-04 0.470D-04-0.102D-03 0.226D-03-0.214D-03-0.358D-02 Coeff: 0.335D-01-0.127D+00 0.380D+00-0.995D+00 0.171D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.49D-07 DE=-6.54D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.527688958980832E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.93D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.527688958980548E-01 IErMin=12 ErrMin= 2.93D-09 ErrMax= 2.93D-09 EMaxC= 1.00D-01 BMatC= 5.53D-16 BMatP= 4.65D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-05-0.107D-04 0.235D-04-0.655D-04 0.204D-03-0.387D-03 Coeff-Com: -0.352D-02 0.232D-01-0.997D-01 0.354D+00-0.948D+00 0.167D+01 Coeff: 0.394D-05-0.107D-04 0.235D-04-0.655D-04 0.204D-03-0.387D-03 Coeff: -0.352D-02 0.232D-01-0.997D-01 0.354D+00-0.948D+00 0.167D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=6.64D-09 MaxDP=4.47D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.64D-09 MaxDP=4.47D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.527688958981E-01 A.U. after 13 cycles Convg = 0.6639D-08 -V/T = 1.0011 KE=-4.959439798068D+01 PE=-1.692614637072D+02 EE= 9.901841422172D+01 Leave Link 502 at Fri May 8 10:34:46 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 Fri May 8 10:34:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:34:46 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 Fri May 8 10:34:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.06858658D-02 2.56489302D-01-6.21917098D-02 Cartesian Forces: Max 0.034952692 RMS 0.008153864 Leave Link 716 at Fri May 8 10:34:47 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.052768895898 ONIOM: gridpoint 2 method: high system: model energy: -230.757968208271 ONIOM: gridpoint 3 method: low system: real energy: -0.003840582939 ONIOM: extrapolated energy = -230.814577687108 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.89572237D-02 2.86269796D-01-9.62796465D-02 ONIOM: Dipole moment (Debye): X= 0.0736 Y= 0.7276 Z= -0.2447 Tot= 0.7712 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:34:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.89572237D-02 2.86269796D-01-9.62796465D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002424367 0.000233738 -0.000216257 2 1 -0.000295235 0.000227424 0.000350166 3 1 0.000266669 -0.000809325 0.000010851 4 6 -0.001686524 0.001076810 0.002133174 5 1 -0.000150649 0.000629816 -0.000318326 6 1 -0.000164448 0.000583333 0.000030210 7 6 -0.000434980 -0.000772543 -0.003701484 8 1 0.001070720 -0.001295290 -0.002389357 9 1 -0.000007746 0.000427000 0.000272330 10 6 0.000044214 0.001652428 0.002516473 11 1 -0.000437404 -0.000074096 -0.000319320 12 1 -0.000438589 -0.000799764 -0.000564029 13 6 0.000242413 -0.000081359 0.000206397 14 1 -0.000232673 -0.000092374 -0.000726745 15 1 0.000086847 -0.003332408 0.002197664 16 6 0.000672844 0.001517423 0.000350691 17 1 0.000682221 -0.000041880 -0.001155173 18 1 0.000365992 -0.000086408 -0.000005857 19 6 -0.001215876 -0.001111885 0.000978427 20 1 0.001243767 0.000081082 -0.000406412 21 1 -0.000514985 0.000313773 0.000694066 22 6 0.001178250 0.001631467 -0.001013096 23 1 0.000173369 -0.001144298 -0.000960250 24 1 0.000751155 0.000208802 -0.000314359 25 6 -0.000071351 -0.000684719 -0.000019639 26 6 0.000498026 0.000014290 0.000138495 27 6 -0.000359654 0.001593962 0.001444207 28 6 -0.001080390 0.000048289 -0.000016762 29 1 -0.000122651 0.000232945 -0.000151572 30 6 0.000062727 0.000549522 0.001351549 31 1 0.000075290 0.000251405 -0.000335871 32 6 -0.002566692 -0.001742622 0.000365022 33 1 -0.000077745 0.000186020 -0.000109379 34 1 0.000018720 0.000609439 -0.000315833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003701484 RMS 0.001016046 Leave Link 716 at Fri May 8 10:34:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004650165 RMS 0.000963834 Search for a local minimum. Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .96383D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.52D-03 DEPred=-2.64D-03 R= 5.78D-01 SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D+00 1.1352D+00 Trust test= 5.78D-01 RLast= 3.78D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00286 0.00366 0.00493 0.01095 Eigenvalues --- 0.01222 0.01643 0.01799 0.01963 0.02051 Eigenvalues --- 0.02092 0.02154 0.02425 0.02601 0.02686 Eigenvalues --- 0.02790 0.03149 0.03359 0.03406 0.03719 Eigenvalues --- 0.03987 0.04561 0.04682 0.04826 0.04838 Eigenvalues --- 0.04939 0.05220 0.05385 0.05945 0.06333 Eigenvalues --- 0.07570 0.07962 0.08237 0.08368 0.08621 Eigenvalues --- 0.08641 0.08790 0.09093 0.09281 0.09317 Eigenvalues --- 0.09579 0.10326 0.11416 0.12592 0.12643 Eigenvalues --- 0.13334 0.13555 0.13882 0.15743 0.15798 Eigenvalues --- 0.15857 0.15884 0.16243 0.20716 0.21773 Eigenvalues --- 0.22347 0.22479 0.23089 0.23455 0.24519 Eigenvalues --- 0.25234 0.27184 0.27269 0.28292 0.28782 Eigenvalues --- 0.29235 0.30799 0.31729 0.36090 0.36403 Eigenvalues --- 0.37040 0.37195 0.37207 0.37219 0.37225 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.37427 Eigenvalues --- 0.37614 0.38368 0.39229 0.40884 0.41977 Eigenvalues --- 0.44636 0.45810 0.47617 0.50168 0.56078 Eigenvalues --- 0.610361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49099524D-03 EMin= 1.61709195D-03 Quartic linear search produced a step of -0.24318. Iteration 1 RMS(Cart)= 0.04946999 RMS(Int)= 0.00116173 Iteration 2 RMS(Cart)= 0.00158120 RMS(Int)= 0.00015746 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00015745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11631 0.00046 0.00057 0.00028 0.00086 2.11717 R2 2.11879 0.00019 -0.00105 -0.00073 -0.00178 2.11702 R3 2.89785 0.00035 0.00092 0.00212 0.00317 2.90101 R4 2.78670 -0.00122 -0.00192 -0.00161 -0.00372 2.78298 R5 2.12141 0.00010 -0.00022 0.00001 -0.00021 2.12119 R6 2.11841 0.00040 -0.00066 -0.00173 -0.00238 2.11603 R7 2.87998 -0.00267 -0.00196 -0.00829 -0.01004 2.86994 R8 2.12112 -0.00110 -0.00158 0.00162 0.00004 2.12116 R9 2.12376 0.00041 0.00113 0.00043 0.00156 2.12532 R10 2.88204 -0.00132 -0.00337 -0.00589 -0.00902 2.87302 R11 2.12676 -0.00019 0.00032 -0.00182 -0.00150 2.12526 R12 2.11722 0.00063 -0.00147 -0.00042 -0.00188 2.11534 R13 2.87730 0.00175 0.00055 -0.00543 -0.00467 2.87263 R14 2.12341 -0.00040 -0.00042 -0.00421 -0.00463 2.11878 R15 2.11023 0.00374 0.00092 0.00447 0.00539 2.11562 R16 2.86554 -0.00021 -0.00097 -0.00741 -0.00832 2.85722 R17 2.11906 -0.00006 0.00036 0.00298 0.00334 2.12240 R18 2.12676 0.00002 -0.00094 -0.00265 -0.00359 2.12317 R19 2.87320 -0.00096 0.00064 -0.00455 -0.00373 2.86947 R20 2.12307 0.00087 -0.00077 0.00016 -0.00061 2.12246 R21 2.11864 0.00021 -0.00039 -0.00089 -0.00129 2.11736 R22 2.90622 -0.00176 -0.00015 -0.00032 -0.00057 2.90566 R23 2.11819 0.00139 -0.00066 0.00191 0.00125 2.11944 R24 2.12375 0.00010 0.00125 0.00055 0.00180 2.12554 R25 2.77443 0.00223 0.00190 0.00623 0.00785 2.78228 R26 2.65701 0.00097 0.00204 -0.00379 -0.00185 2.65516 R27 2.64724 0.00173 -0.00068 0.00818 0.00748 2.65472 R28 2.62889 0.00169 0.00033 0.00163 0.00183 2.63072 R29 2.03313 0.00003 -0.00013 0.00001 -0.00012 2.03301 R30 2.63347 0.00058 -0.00203 0.00203 -0.00011 2.63336 R31 2.03393 -0.00018 0.00000 0.00006 0.00006 2.03398 R32 2.65618 0.00003 0.00059 -0.00132 -0.00077 2.65541 R33 2.03264 0.00011 0.00005 0.00013 0.00017 2.03282 R34 2.64730 0.00119 -0.00060 0.00276 0.00208 2.64938 R35 2.03370 -0.00012 0.00018 -0.00073 -0.00055 2.03316 A1 1.87927 0.00009 -0.00005 0.00013 0.00014 1.87941 A2 1.92348 -0.00014 0.00109 -0.00252 -0.00156 1.92192 A3 1.94474 -0.00079 0.00069 -0.00370 -0.00307 1.94168 A4 1.89684 0.00017 0.00033 0.00254 0.00277 1.89961 A5 1.95033 0.00008 0.00098 -0.00355 -0.00277 1.94757 A6 1.86903 0.00060 -0.00301 0.00717 0.00456 1.87359 A7 1.88072 0.00166 -0.00083 0.00949 0.00847 1.88919 A8 1.88290 0.00099 0.00220 0.00700 0.00893 1.89183 A9 1.99812 -0.00328 -0.00375 -0.01751 -0.02064 1.97747 A10 1.87087 -0.00060 0.00119 -0.00136 -0.00013 1.87074 A11 1.92122 -0.00004 -0.00073 -0.00313 -0.00394 1.91728 A12 1.90555 0.00141 0.00219 0.00653 0.00854 1.91408 A13 1.93431 -0.00200 -0.00532 -0.01573 -0.02078 1.91353 A14 1.87842 -0.00095 0.00337 -0.00151 0.00132 1.87974 A15 1.98667 0.00465 0.00337 0.03303 0.03676 2.02344 A16 1.84511 0.00137 -0.00171 0.01041 0.00871 1.85382 A17 1.93126 -0.00209 -0.00304 -0.02512 -0.02797 1.90329 A18 1.88090 -0.00115 0.00330 -0.00136 0.00141 1.88232 A19 1.87209 -0.00036 -0.00096 0.00530 0.00404 1.87612 A20 1.92051 -0.00035 0.00202 -0.00228 -0.00055 1.91996 A21 2.02050 0.00035 -0.00087 -0.02233 -0.02225 1.99825 A22 1.85233 0.00017 -0.00013 0.00755 0.00750 1.85984 A23 1.87109 0.00004 0.00046 0.00383 0.00384 1.87493 A24 1.91864 0.00014 -0.00053 0.01046 0.00966 1.92830 A25 1.90466 -0.00059 -0.00023 0.00656 0.00615 1.91081 A26 1.91627 0.00072 0.00507 -0.01288 -0.00773 1.90854 A27 1.96655 0.00084 -0.00406 0.00857 0.00479 1.97135 A28 1.85606 0.00050 0.00153 0.00215 0.00376 1.85982 A29 1.89922 -0.00050 -0.00151 -0.00383 -0.00544 1.89378 A30 1.91765 -0.00100 -0.00061 -0.00077 -0.00148 1.91617 A31 1.89302 0.00037 -0.00046 0.01656 0.01590 1.90893 A32 1.88206 0.00139 0.00167 -0.00008 0.00162 1.88367 A33 2.01760 -0.00142 -0.00185 -0.00965 -0.01139 2.00621 A34 1.85690 -0.00040 -0.00118 -0.00103 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-0.18964 D43 -0.85639 -0.00086 -0.01573 0.01703 0.00105 -0.85534 D44 1.14781 -0.00043 -0.01648 0.02421 0.00753 1.15533 D45 -3.03897 -0.00050 -0.01450 0.03059 0.01577 -3.02319 D46 -2.97119 -0.00032 -0.01183 0.00582 -0.00607 -2.97726 D47 -0.96700 0.00012 -0.01259 0.01300 0.00041 -0.96659 D48 1.12941 0.00004 -0.01061 0.01938 0.00866 1.13807 D49 1.28637 -0.00008 -0.01248 0.00584 -0.00667 1.27970 D50 -2.99263 0.00035 -0.01323 0.01303 -0.00019 -2.99281 D51 -0.89622 0.00027 -0.01125 0.01941 0.00806 -0.88815 D52 -2.79152 -0.00088 -0.01737 -0.00206 -0.01938 -2.81090 D53 -0.78487 -0.00080 -0.01512 -0.00094 -0.01606 -0.80093 D54 1.38767 -0.00209 -0.02144 0.00100 -0.02044 1.36724 D55 1.32991 -0.00052 -0.01564 -0.00457 -0.02029 1.30962 D56 -2.94662 -0.00045 -0.01339 -0.00344 -0.01697 -2.96359 D57 -0.77408 -0.00173 -0.01970 -0.00151 -0.02135 -0.79543 D58 -0.69063 -0.00011 -0.01531 -0.00107 -0.01639 -0.70702 D59 1.31602 -0.00004 -0.01306 0.00005 -0.01307 1.30295 D60 -2.79462 -0.00132 -0.01937 0.00198 -0.01745 -2.81207 D61 2.22259 0.00002 0.01450 -0.05086 -0.03639 2.18621 D62 -2.04148 -0.00019 0.01462 -0.05483 -0.04016 -2.08165 D63 0.08006 -0.00146 0.01062 -0.04930 -0.03875 0.04131 D64 0.12391 -0.00043 0.01244 -0.04904 -0.03665 0.08726 D65 2.14302 -0.00064 0.01256 -0.05300 -0.04043 2.10259 D66 -2.01862 -0.00191 0.00856 -0.04747 -0.03901 -2.05763 D67 -1.88258 -0.00047 0.01085 -0.04944 -0.03864 -1.92122 D68 0.13653 -0.00069 0.01097 -0.05340 -0.04241 0.09412 D69 2.25807 -0.00196 0.00697 -0.04787 -0.04099 2.21708 D70 1.18770 0.00217 0.00807 -0.00822 -0.00012 1.18758 D71 -1.72152 0.00240 0.00827 -0.02248 -0.01418 -1.73570 D72 -0.93119 0.00022 0.00469 -0.00607 -0.00136 -0.93256 D73 2.44278 0.00045 0.00490 -0.02033 -0.01543 2.42734 D74 -2.98302 0.00019 0.00283 -0.00437 -0.00158 -2.98460 D75 0.39095 0.00042 0.00303 -0.01864 -0.01565 0.37530 D76 -2.66204 -0.00038 -0.00509 -0.02759 -0.03258 -2.69462 D77 0.32006 -0.00004 -0.00280 -0.01475 -0.01746 0.30261 D78 0.24775 -0.00083 -0.00578 -0.01213 -0.01790 0.22985 D79 -3.05333 -0.00049 -0.00349 0.00070 -0.00277 -3.05610 D80 2.67724 0.00064 0.00850 0.00790 0.01628 2.69352 D81 -0.31444 0.00070 0.00297 0.00939 0.01230 -0.30214 D82 -0.23405 0.00039 0.00814 -0.00678 0.00135 -0.23270 D83 3.05745 0.00045 0.00262 -0.00529 -0.00263 3.05482 D84 -0.02657 0.00045 0.00056 0.01580 0.01639 -0.01018 D85 2.98133 0.00016 0.00240 0.01062 0.01304 2.99438 D86 -3.00848 0.00009 -0.00175 0.00256 0.00087 -3.00761 D87 -0.00057 -0.00020 0.00009 -0.00262 -0.00248 -0.00305 D88 -0.00138 0.00046 -0.00534 0.02173 0.01639 0.01501 D89 -3.00538 0.00035 -0.00407 0.00953 0.00549 -2.99989 D90 2.99125 0.00035 0.00024 0.01991 0.02012 3.01137 D91 -0.01275 0.00024 0.00150 0.00772 0.00922 -0.00353 D92 2.66719 -0.00048 -0.00064 -0.00498 -0.00557 2.66162 D93 -0.20854 0.00022 0.00220 -0.00166 0.00054 -0.20800 D94 -0.34064 -0.00020 -0.00244 0.00029 -0.00209 -0.34273 D95 3.06681 0.00051 0.00040 0.00361 0.00402 3.07083 D96 -2.65247 -0.00017 0.00215 -0.01315 -0.01095 -2.66342 D97 0.22259 -0.00066 0.00037 -0.01775 -0.01735 0.20524 D98 0.35081 -0.00003 0.00078 -0.00079 0.00001 0.35082 D99 -3.05732 -0.00053 -0.00100 -0.00539 -0.00638 -3.06370 Item Value Threshold Converged? Maximum Force 0.004650 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.212020 0.001800 NO RMS Displacement 0.049548 0.001200 NO Predicted change in Energy=-1.099229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:34:47 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 -2.806635 -0.186144 0.356593 2 1 0 -3.218373 -0.037884 1.387949 3 1 0 -3.582020 -0.726498 -0.244918 4 6 0 -2.527353 1.172704 -0.300840 5 1 0 -2.081938 0.987744 -1.314432 6 1 0 -3.504523 1.696024 -0.459353 7 6 0 -1.600933 2.056271 0.516185 8 1 0 -1.224516 1.486326 1.406921 9 1 0 -2.212017 2.908006 0.923622 10 6 0 -0.416500 2.648143 -0.230967 11 1 0 -0.348789 3.735136 0.049531 12 1 0 -0.603881 2.614351 -1.334043 13 6 0 0.921725 2.008090 0.101129 14 1 0 1.642682 2.799843 0.433484 15 1 0 0.794133 1.309208 0.966372 16 6 0 1.527957 1.267929 -1.069645 17 1 0 0.754872 0.591178 -1.523258 18 1 0 1.787267 2.023537 -1.859671 19 6 0 2.783166 0.476821 -0.746671 20 1 0 3.299822 0.288333 -1.725968 21 1 0 3.468016 1.114685 -0.130606 22 6 0 2.636220 -0.883223 -0.044582 23 1 0 3.164028 -1.657344 -0.661061 24 1 0 3.172945 -0.835803 0.942753 25 6 0 1.228607 -1.256573 0.172116 26 6 0 0.400185 -1.564325 -0.920209 27 6 0 0.644189 -1.051765 1.433078 28 6 0 -0.977137 -1.393618 -0.811437 29 1 0 0.836018 -1.801665 -1.874730 30 6 0 -0.734225 -0.878226 1.541419 31 1 0 1.267888 -0.894514 2.296082 32 6 0 -1.534344 -0.927013 0.391199 33 1 0 -1.597557 -1.497423 -1.684063 34 1 0 -1.162230 -0.592226 2.486181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120359 0.000000 3 H 1.120277 1.809056 0.000000 4 C 1.535149 2.189758 2.173113 0.000000 5 H 2.166916 3.105843 2.516493 1.122486 0.000000 6 H 2.166881 2.549676 2.433229 1.119756 1.804597 7 C 2.551002 2.785959 3.499684 1.518708 2.173539 8 H 2.530503 2.509789 3.630839 2.170757 2.896466 9 H 3.201384 3.147479 4.056109 2.147095 2.951815 10 C 3.753818 4.205486 4.626977 2.576335 2.589305 11 H 4.638074 4.925602 5.517850 3.381562 3.523118 12 H 3.943748 4.612934 4.606168 2.616410 2.197928 13 C 4.333658 4.793988 5.280288 3.571496 3.473745 14 H 5.358960 5.709076 6.339781 4.536078 4.495743 15 H 3.946319 4.253538 4.976147 3.557629 3.684723 16 C 4.789276 5.502051 5.547052 4.128640 3.629017 17 H 4.101512 4.965634 4.709465 3.550419 2.871996 18 H 5.558637 6.312917 6.244947 4.665813 4.042387 19 C 5.736077 6.390617 6.497332 5.374441 4.924695 20 H 6.469235 7.231166 7.112183 6.063750 5.442598 21 H 6.426566 6.952856 7.287388 5.998065 5.676226 22 C 5.501957 6.086296 6.223440 5.563720 5.232022 23 H 6.232886 6.896096 6.822670 6.366376 5.911307 24 H 6.043262 6.456300 6.859451 6.170414 6.002833 25 C 4.178879 4.768551 4.857678 4.498033 4.266907 26 C 3.716625 4.555390 4.125037 4.055295 3.581815 27 C 3.717030 3.993667 4.558763 4.244221 4.374949 28 C 2.483818 3.420300 2.747983 3.041362 2.672915 29 H 4.567015 5.494914 4.830252 4.757758 4.075439 30 C 2.485493 2.626921 3.365109 3.288698 3.667978 31 H 4.567838 4.656722 5.477821 5.041948 5.272574 32 C 1.472687 2.149421 2.153562 2.423591 2.622086 33 H 2.710276 3.767566 2.569738 3.147602 2.558771 34 H 2.721051 2.396066 3.651345 3.570158 4.217444 6 7 8 9 10 6 H 0.000000 7 C 2.169126 0.000000 8 H 2.953876 1.122469 0.000000 9 H 2.247686 1.124670 1.797195 0.000000 10 C 3.239533 1.520338 2.164574 2.150462 0.000000 11 H 3.791517 2.145744 2.768853 2.218062 1.124641 12 H 3.165775 2.174606 3.028285 2.787362 1.119389 13 C 4.472494 2.557029 2.565868 3.362542 1.520132 14 H 5.339410 3.328780 3.300565 3.887241 2.169041 15 H 4.545411 2.548943 2.073740 3.405131 2.166101 16 C 5.087394 3.595316 3.709068 4.544268 2.527704 17 H 4.527144 3.443203 3.647632 4.489694 2.696894 18 H 5.483721 4.138316 4.475495 4.952099 2.810587 19 C 6.411243 4.828021 4.660319 5.801068 3.901083 20 H 7.062933 5.671883 5.632034 6.653073 4.649170 21 H 7.004451 5.196072 4.951965 6.048981 4.177443 22 C 6.673326 5.187345 4.756775 6.230268 4.671657 23 H 7.466950 6.154811 5.780877 7.228798 5.616261 24 H 7.277681 5.597854 4.994537 6.558528 5.138055 25 C 5.614188 4.370311 3.881501 5.454024 4.256249 26 C 5.107741 4.379089 4.166732 5.497732 4.345908 27 C 5.323857 3.942227 3.151928 4.908895 4.193259 28 C 4.007186 3.748791 3.643677 4.799930 4.121539 29 H 5.751297 5.151589 5.081921 6.269154 4.906276 30 C 4.278365 3.227004 2.418591 4.111094 3.959491 31 H 6.089271 4.483893 3.559647 5.334093 4.666214 32 C 3.389007 2.986644 2.636644 3.930660 3.797158 33 H 3.915934 4.179694 4.312319 5.156102 4.548857 34 H 4.404385 3.329848 2.342875 3.974327 4.294065 11 12 13 14 15 11 H 0.000000 12 H 1.798751 0.000000 13 C 2.144657 2.180538 0.000000 14 H 2.233416 2.864542 1.121210 0.000000 15 H 2.834076 2.991613 1.119536 1.796106 0.000000 16 C 3.295730 2.535250 1.511975 2.149260 2.164617 17 H 3.684590 2.444431 2.161970 3.081436 2.591403 18 H 3.337268 2.518519 2.143394 2.425307 3.079464 19 C 4.589084 4.047978 2.555095 2.844275 2.753840 20 H 5.324021 4.561016 3.457049 3.703650 3.816983 21 H 4.633272 4.503066 2.708407 2.547508 2.896697 22 C 5.499851 4.939027 3.364582 3.844559 3.036786 23 H 6.474849 5.735628 4.363973 4.835188 4.131026 24 H 5.839001 5.599266 3.723446 3.977308 3.203183 25 C 5.236445 4.539888 3.279823 4.085864 2.720817 26 C 5.439268 4.317493 3.751971 4.735214 3.459997 27 C 5.080810 4.759732 3.348705 4.102568 2.411326 28 C 5.238339 4.059095 4.001258 5.098862 3.688261 29 H 5.980193 4.676201 4.292504 5.210800 4.213211 30 C 4.863887 4.525855 3.625937 4.517233 2.729730 31 H 5.393912 5.384558 3.655510 4.154277 2.617053 32 C 4.822646 4.047652 3.838131 4.897422 3.279225 33 H 5.651941 4.244596 4.671436 5.783567 4.541163 34 H 5.032396 5.018766 4.097925 4.856669 3.122920 16 17 18 19 20 16 C 0.000000 17 H 1.123128 0.000000 18 H 1.123533 1.797405 0.000000 19 C 1.518457 2.174888 2.150096 0.000000 20 H 2.128350 2.570910 2.305782 1.123158 0.000000 21 H 2.160811 3.094299 2.576935 1.120458 1.804529 22 C 2.628014 2.810660 3.530513 1.537609 2.154059 23 H 3.376521 3.406357 4.108652 2.169573 2.222189 24 H 3.343863 3.736919 4.236686 2.174641 2.898594 25 C 2.829256 2.552039 3.898638 2.503093 3.206148 26 C 3.052190 2.266200 3.959714 3.142449 3.534046 27 C 3.525003 3.383997 4.648258 3.415128 4.339103 28 C 3.664150 2.728728 4.518591 4.200311 4.685905 29 H 3.247976 2.419879 3.941734 3.202405 3.234278 30 C 4.067075 3.710634 5.132792 4.409483 5.320734 31 H 4.008979 4.130112 5.104415 3.665374 4.658837 32 C 4.040981 3.348218 4.980488 4.680426 5.415591 33 H 4.218237 3.149926 4.887231 4.895618 5.212965 34 H 4.831272 4.599058 5.867553 5.211558 6.198991 21 22 23 24 25 21 H 0.000000 22 C 2.165852 0.000000 23 H 2.838650 1.121558 0.000000 24 H 2.245789 1.124790 1.802007 0.000000 25 C 3.275584 1.472319 2.144915 2.133396 0.000000 26 C 4.148753 2.496092 2.777524 3.419001 1.405052 27 C 3.887494 2.485975 3.331926 2.584892 1.404818 28 C 5.149222 3.728930 4.152278 4.539991 2.418980 29 H 4.298194 2.726482 2.629345 3.785806 2.154259 30 C 4.942285 3.724959 4.544703 3.952996 2.422983 31 H 3.842688 2.711303 3.594712 2.337560 2.154961 32 C 5.428113 4.193499 4.869840 4.740370 2.791148 33 H 5.907314 4.581486 4.872864 5.485945 3.389781 34 H 5.585722 4.573583 5.454917 4.608171 3.392986 26 27 28 29 30 26 C 0.000000 27 C 2.420788 0.000000 28 C 1.392116 2.789876 0.000000 29 H 1.075821 3.397166 2.141174 0.000000 30 C 2.795931 1.393513 2.420860 3.871495 0.000000 31 H 3.397953 1.076338 3.865994 4.290117 2.139682 32 C 2.422470 2.418074 1.405181 3.393828 1.401990 33 H 2.139842 3.865308 1.075720 2.459920 3.395951 34 H 3.871642 2.140877 3.398643 4.947048 1.075899 31 32 33 34 31 H 0.000000 32 C 3.388531 0.000000 33 H 4.941238 2.153155 0.000000 34 H 2.456214 2.153950 4.289502 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9884123 0.6863051 0.5050474 Leave Link 202 at Fri May 8 10:34:47 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 Fri May 8 10:34:47 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= 443.880289202 ECS= 5.724401054 EG= 0.601718645 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.206408901 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.2144381436 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:34:47 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:34:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:34:47 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 Fri May 8 10:34:48 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.429239924130798E-02 DIIS: error= 6.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.429239924130798E-02 IErMin= 1 ErrMin= 6.55D-03 ErrMax= 6.55D-03 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.11D-03 MaxDP=1.71D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.287958766205065E-02 Delta-E= -0.007171986903 Rises=F Damp=F DIIS: error= 2.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.287958766205065E-02 IErMin= 2 ErrMin= 2.82D-03 ErrMax= 2.82D-03 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 Coeff-Com: -0.607D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.589D+00 0.159D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=7.77D-04 MaxDP=1.20D-02 DE=-7.17D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.452223150216469E-02 Delta-E= -0.001642643840 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.452223150216469E-02 IErMin= 3 ErrMin= 3.19D-04 ErrMax= 3.19D-04 EMaxC= 1.00D-01 BMatC= 6.36D-06 BMatP= 3.18D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: 0.189D+00-0.596D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D+00-0.595D+00 0.141D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=1.87D-03 DE=-1.64D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.455939322671384E-02 Delta-E= -0.000037161725 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.455939322671384E-02 IErMin= 4 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 6.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-01 0.255D+00-0.670D+00 0.149D+01 Coeff: -0.793D-01 0.255D+00-0.670D+00 0.149D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=2.65D-04 DE=-3.72D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.456040242033851E-02 Delta-E= -0.000001009194 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.456040242033851E-02 IErMin= 5 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-01-0.860D-01 0.234D+00-0.671D+00 0.150D+01 Coeff: 0.266D-01-0.860D-01 0.234D+00-0.671D+00 0.150D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=1.29D-04 DE=-1.01D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.456049754836840E-02 Delta-E= -0.000000095128 Rises=F Damp=F DIIS: error= 6.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.456049754836840E-02 IErMin= 6 ErrMin= 6.93D-06 ErrMax= 6.93D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-02 0.248D-01-0.692D-01 0.228D+00-0.761D+00 0.158D+01 Coeff: -0.765D-02 0.248D-01-0.692D-01 0.228D+00-0.761D+00 0.158D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=7.11D-05 DE=-9.51D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.456051818719061E-02 Delta-E= -0.000000020639 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.456051818719061E-02 IErMin= 7 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.525D-02-0.139D-01 0.269D-01 0.577D-01-0.797D+00 Coeff-Com: 0.172D+01 Coeff: -0.163D-02 0.525D-02-0.139D-01 0.269D-01 0.577D-01-0.797D+00 Coeff: 0.172D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=4.84D-05 DE=-2.06D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.456052443007593E-02 Delta-E= -0.000000006243 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.456052443007593E-02 IErMin= 8 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 6.66D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-03-0.151D-02 0.397D-02-0.122D-01 0.486D-01-0.129D-01 Coeff-Com: -0.483D+00 0.146D+01 Coeff: 0.469D-03-0.151D-02 0.397D-02-0.122D-01 0.486D-01-0.129D-01 Coeff: -0.483D+00 0.146D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=9.30D-07 MaxDP=1.90D-05 DE=-6.24D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.456052521542460E-02 Delta-E= -0.000000000785 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.456052521542460E-02 IErMin= 9 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 6.01D-12 BMatP= 6.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-05 0.193D-04-0.859D-04 0.862D-03-0.736D-02 0.328D-01 Coeff-Com: -0.297D-01-0.232D+00 0.124D+01 Coeff: -0.539D-05 0.193D-04-0.859D-04 0.862D-03-0.736D-02 0.328D-01 Coeff: -0.297D-01-0.232D+00 0.124D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=3.68D-06 DE=-7.85D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.456052525396444E-02 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.456052525396444E-02 IErMin=10 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 6.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-05 0.466D-05-0.140D-05-0.122D-03 0.114D-02-0.503D-02 Coeff-Com: 0.777D-02 0.300D-01-0.299D+00 0.127D+01 Coeff: -0.181D-05 0.466D-05-0.140D-05-0.122D-03 0.114D-02-0.503D-02 Coeff: 0.777D-02 0.300D-01-0.299D+00 0.127D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=3.91D-07 DE=-3.85D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.456052525635187E-02 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.456052525635187E-02 IErMin=11 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 3.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-05-0.811D-05 0.188D-04-0.235D-05-0.352D-03 0.198D-02 Coeff-Com: -0.332D-02-0.807D-02 0.852D-01-0.468D+00 0.139D+01 Coeff: 0.261D-05-0.811D-05 0.188D-04-0.235D-05-0.352D-03 0.198D-02 Coeff: -0.332D-02-0.807D-02 0.852D-01-0.468D+00 0.139D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=8.55D-09 MaxDP=1.54D-07 DE=-2.39D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.55D-09 MaxDP=1.54D-07 DE=-2.39D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.456052525635E-02 A.U. after 12 cycles Convg = 0.8555D-08 -V/T = 1.0000 KE=-1.241828074658D+02 PE=-8.767095691028D+02 EE= 4.746733778997D+02 Leave Link 502 at Fri May 8 10:34:48 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 Fri May 8 10:34:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:34:48 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 Fri May 8 10:34:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.65442384D-02 2.99405521D-01-9.59569154D-02 Cartesian Forces: Max 0.016917985 RMS 0.005664566 Leave Link 716 at Fri May 8 10:34:48 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:34:48 2009, MaxMem= 157286400 cpu: 0.0 (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 203.4097656077 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:34:48 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 6.972D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:34:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:34:49 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= -231.071370269559 Leave Link 401 at Fri May 8 10:34:49 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:34:51 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000146 CU -0.000087 UV -0.000146 TOTAL -230.758881 ITN= 1 MaxIt= 64 E= -230.7585027177 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7589874966 DE=-4.85D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7590603716 DE=-7.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7590760160 DE=-1.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7590799875 DE=-3.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7590810500 DE=-1.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7590813757 DE=-3.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7590814896 DE=-1.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7590815336 DE=-4.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7590815524 DE=-1.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7590815613 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 -230.7590815657 ( 1) 0.9351669 ( 3)-0.1636001 ( 31)-0.1483742 ( 17) 0.1400017 ( 13)-0.1177992 ( 36) 0.1152345 ( 64) 0.1138865 ( 60)-0.0424727 ( 29)-0.0410527 ( 101)-0.0405346 ( 42)-0.0354232 ( 69)-0.0350765 ( 67) 0.0349480 ( 40)-0.0331932 ( 11)-0.0314725 ( 78)-0.0311976 ( 14)-0.0306011 ( 105)-0.0280763 ( 142)-0.0267439 ( 135) 0.0153239 ( 171) 0.0148614 ( 57)-0.0143801 ( 53)-0.0140737 ( 160) 0.0130278 ( 50)-0.0119078 ( 51)-0.0115748 ( 91) 0.0113257 ( 145) 0.0109792 ( 84) 0.0109760 ( 116) 0.0103962 ( 163)-0.0103111 ( 98) 0.0098743 ( 133) 0.0087394 ( 110) 0.0082499 ( 131)-0.0078822 ( 122)-0.0073251 ( 146) 0.0071047 ( 126)-0.0066485 ( 93) 0.0066203 ( 55)-0.0064479 ( 46)-0.0062074 ( 82) 0.0061361 ( 121)-0.0061301 ( 175)-0.0052165 ( 128)-0.0041042 ( 119)-0.0037374 ( 158) 0.0017627 ( 162) 0.0017177 ( 70)-0.0008637 ( 71)-0.0008552 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195670D+01 2 0.858584D-06 0.189642D+01 3 -0.183716D-06 0.580623D-08 0.188655D+01 4 0.331101D-06 0.789894D-06 -0.106157D-05 0.114752D+00 5 -0.170625D-05 -0.730708D-06 -0.117349D-05 -0.755136D-08 0.104648D+00 6 0.346108D-06 -0.933348D-06 0.166163D-05 -0.111217D-07 -0.111135D-05 6 6 0.409269D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:35:13 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 Fri May 8 10:35:13 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435885 TIMES. Leave Link 702 at Fri May 8 10:35:16 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= 877625 KCalc= 0 KAssym= 606184 1 0 177464 411894 46266 765 2 0 72512 266532 46788 1020 3 0 3068 18597 4881 135 4 0 99240 175634 30108 780 5 0 24132 59314 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:35:23 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.12140155D-02 2.14493145D-01-4.94346266D-02 Cartesian Forces: Max 0.016139553 RMS 0.003882246 Leave Link 716 at Fri May 8 10:35:23 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:35:24 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= 86.026020297 ECS= 2.332914881 EG= 0.203369911 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.562305089 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 119.8467269238 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:35:24 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 Fri May 8 10:35:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:35:24 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. Leave Link 401 at Fri May 8 10:35:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.526589723440196E-01 DIIS: error= 2.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.526589723440196E-01 IErMin= 1 ErrMin= 2.21D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.52D-04 MaxDP=4.67D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.520510545969444E-01 Delta-E= -0.000607917747 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.520510545969444E-01 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.688D+00 0.169D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.681D+00 0.168D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=7.05D-04 MaxDP=4.08D-03 DE=-6.08D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.518716179625187E-01 Delta-E= -0.000179436634 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.518716179625187E-01 IErMin= 3 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 8.50D-07 BMatP= 2.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.269D+00-0.773D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D+00-0.772D+00 0.150D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=8.52D-04 DE=-1.79D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.518654748763936E-01 Delta-E= -0.000006143086 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.518654748763936E-01 IErMin= 4 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 8.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D+00 0.412D+00-0.875D+00 0.160D+01 Coeff: -0.141D+00 0.412D+00-0.875D+00 0.160D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=1.89D-04 DE=-6.14D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.518652510542239E-01 Delta-E= -0.000000223822 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.518652510542239E-01 IErMin= 5 ErrMin= 9.98D-06 ErrMax= 9.98D-06 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-01-0.216D+00 0.465D+00-0.100D+01 0.168D+01 Coeff: 0.735D-01-0.216D+00 0.465D+00-0.100D+01 0.168D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=9.79D-05 DE=-2.24D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.518652110441877E-01 Delta-E= -0.000000040010 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.518652110441877E-01 IErMin= 6 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 6.45D-10 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-01 0.975D-01-0.213D+00 0.502D+00-0.136D+01 0.200D+01 Coeff: -0.331D-01 0.975D-01-0.213D+00 0.502D+00-0.136D+01 0.200D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=7.19D-05 DE=-4.00D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.518651997593480E-01 Delta-E= -0.000000011285 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.518651997593480E-01 IErMin= 7 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 6.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.579D-02-0.116D-01 0.956D-02 0.144D+00-0.584D+00 Coeff-Com: 0.144D+01 Coeff: -0.201D-02 0.579D-02-0.116D-01 0.956D-02 0.144D+00-0.584D+00 Coeff: 0.144D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.92D-05 DE=-1.13D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.518651990590939E-01 Delta-E= -0.000000000700 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.518651990590939E-01 IErMin= 8 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 5.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.709D-02 0.151D-01-0.288D-01 0.139D-01 0.117D+00 Coeff-Com: -0.545D+00 0.143D+01 Coeff: 0.243D-02-0.709D-02 0.151D-01-0.288D-01 0.139D-01 0.117D+00 Coeff: -0.545D+00 0.143D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=2.31D-06 DE=-7.00D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.518651990371239E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.518651990371239E-01 IErMin= 9 ErrMin= 3.90D-08 ErrMax= 3.90D-08 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 2.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-03 0.214D-02-0.456D-02 0.871D-02-0.428D-02-0.349D-01 Coeff-Com: 0.168D+00-0.568D+00 0.143D+01 Coeff: -0.734D-03 0.214D-02-0.456D-02 0.871D-02-0.428D-02-0.349D-01 Coeff: 0.168D+00-0.568D+00 0.143D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=6.09D-08 MaxDP=3.24D-07 DE=-2.20D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.518651990361292E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.518651990361292E-01 IErMin=10 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 9.75D-15 BMatP= 1.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.738D-03 0.157D-02-0.301D-02 0.158D-02 0.117D-01 Coeff-Com: -0.574D-01 0.202D+00-0.653D+00 0.150D+01 Coeff: 0.253D-03-0.738D-03 0.157D-02-0.301D-02 0.158D-02 0.117D-01 Coeff: -0.574D-01 0.202D+00-0.653D+00 0.150D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=8.00D-08 DE=-9.95D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.518651990360013E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.82D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.518651990360013E-01 IErMin=11 ErrMin= 2.82D-09 ErrMax= 2.82D-09 EMaxC= 1.00D-01 BMatC= 5.46D-16 BMatP= 9.75D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-04 0.131D-03-0.278D-03 0.537D-03-0.314D-03-0.199D-02 Coeff-Com: 0.101D-01-0.374D-01 0.141D+00-0.512D+00 0.140D+01 Coeff: -0.449D-04 0.131D-03-0.278D-03 0.537D-03-0.314D-03-0.199D-02 Coeff: 0.101D-01-0.374D-01 0.141D+00-0.512D+00 0.140D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=2.44D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=3.95D-09 MaxDP=2.44D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.518651990360E-01 A.U. after 12 cycles Convg = 0.3945D-08 -V/T = 1.0010 KE=-4.959095648704D+01 PE=-1.691864137648D+02 EE= 9.898250852702D+01 Leave Link 502 at Fri May 8 10:35:24 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 Fri May 8 10:35:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:35:24 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 Fri May 8 10:35:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.31033288D-02 2.49121077D-01-5.70872396D-02 Cartesian Forces: Max 0.035261161 RMS 0.008272324 Leave Link 716 at Fri May 8 10:35:24 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.051865199036 ONIOM: gridpoint 2 method: high system: model energy: -230.759081565725 ONIOM: gridpoint 3 method: low system: real energy: -0.004560525256 ONIOM: extrapolated energy = -230.815507290017 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.46549251D-02 2.64777590D-01-8.83043024D-02 ONIOM: Dipole moment (Debye): X= 0.0881 Y= 0.6730 Z= -0.2244 Tot= 0.7149 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:35:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.46549251D-02 2.64777590D-01-8.83043024D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002630 0.000515136 -0.001529259 2 1 -0.000462035 0.000454229 0.000127565 3 1 -0.000410999 -0.000686024 -0.000396107 4 6 0.000152149 -0.000643441 -0.000483530 5 1 -0.000540391 -0.000203630 -0.000314359 6 1 -0.000680619 0.000355106 0.000307810 7 6 -0.002295202 0.002300192 0.003036061 8 1 -0.000722137 0.000292376 0.000885654 9 1 0.000108495 -0.000092750 0.000323662 10 6 -0.001300423 0.001553859 -0.000835596 11 1 -0.000413596 0.000329973 -0.000984093 12 1 0.000310201 -0.000537085 -0.001140537 13 6 0.000108745 -0.000457277 0.001547876 14 1 0.000356532 0.001236245 0.000281211 15 1 0.001684323 -0.002177529 0.001310952 16 6 0.000286178 -0.001427436 -0.001559222 17 1 0.000312746 0.001534641 -0.000401838 18 1 0.001156584 0.000351427 -0.000735232 19 6 -0.000751743 -0.002207674 0.000721729 20 1 0.001529168 -0.000023666 -0.000376731 21 1 -0.000222152 0.000744000 0.000745341 22 6 -0.001401728 0.000697823 -0.000680715 23 1 -0.000425890 -0.001163173 -0.000522898 24 1 0.000155218 -0.000275161 -0.000711906 25 6 0.001468562 0.000695845 0.001766513 26 6 0.000421159 -0.001099328 0.000394705 27 6 0.001526194 0.001253651 -0.000424047 28 6 -0.000515815 0.000414604 -0.000222315 29 1 0.000120237 0.000055572 -0.000154538 30 6 0.000839385 -0.001346873 0.000501187 31 1 0.000039226 0.000471485 -0.000329333 32 6 -0.000294507 -0.001592948 -0.000101521 33 1 -0.000077624 0.000374656 -0.000082161 34 1 -0.000062872 0.000303174 0.000035671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036061 RMS 0.000940891 Leave Link 716 at Fri May 8 10:35:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004841233 RMS 0.000769975 Search for a local minimum. Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76997D-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 13 DE= -9.30D-04 DEPred=-1.10D-03 R= 8.46D-01 SS= 1.41D+00 RLast= 4.00D-01 DXNew= 5.0454D+00 1.1996D+00 Trust test= 8.46D-01 RLast= 4.00D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00143 0.00294 0.00400 0.00492 0.00975 Eigenvalues --- 0.01239 0.01767 0.01798 0.01946 0.02025 Eigenvalues --- 0.02086 0.02200 0.02503 0.02586 0.02778 Eigenvalues --- 0.03026 0.03223 0.03388 0.03495 0.03828 Eigenvalues --- 0.03957 0.04541 0.04672 0.04835 0.04856 Eigenvalues --- 0.04975 0.05236 0.05392 0.05926 0.06244 Eigenvalues --- 0.07628 0.08010 0.08259 0.08446 0.08516 Eigenvalues --- 0.08600 0.08606 0.09008 0.09279 0.09462 Eigenvalues --- 0.09647 0.10173 0.12036 0.12606 0.12879 Eigenvalues --- 0.13350 0.13844 0.14108 0.15778 0.15817 Eigenvalues --- 0.15856 0.15889 0.16321 0.20879 0.21763 Eigenvalues --- 0.22383 0.22548 0.23100 0.23480 0.24729 Eigenvalues --- 0.25741 0.27211 0.27516 0.28274 0.28838 Eigenvalues --- 0.29550 0.30810 0.31581 0.36198 0.36276 Eigenvalues --- 0.36996 0.37188 0.37198 0.37213 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37294 0.37426 Eigenvalues --- 0.37570 0.38004 0.39300 0.40903 0.42089 Eigenvalues --- 0.44673 0.47261 0.48061 0.50551 0.55103 Eigenvalues --- 0.598351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.17204376D-04. DIIS coeffs: 0.96140 0.03860 Iteration 1 RMS(Cart)= 0.11579624 RMS(Int)= 0.01637990 Iteration 2 RMS(Cart)= 0.02063546 RMS(Int)= 0.00159186 Iteration 3 RMS(Cart)= 0.00039187 RMS(Int)= 0.00155888 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00155888 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.11717 0.00035 -0.00003 -0.00269 -0.00273 2.11444 R2 2.11702 0.00083 0.00007 0.00140 0.00147 2.11849 R3 2.90101 0.00029 -0.00012 0.00059 0.00189 2.90290 R4 2.78298 0.00241 0.00014 0.00711 0.00760 2.79058 R5 2.12119 0.00010 0.00001 -0.00199 -0.00198 2.11921 R6 2.11603 0.00072 0.00009 0.00092 0.00101 2.11704 R7 2.86994 0.00196 0.00039 0.00517 0.00551 2.87545 R8 2.12116 0.00031 0.00000 0.00107 0.00106 2.12222 R9 2.12532 -0.00001 -0.00006 -0.00424 -0.00430 2.12102 R10 2.87302 0.00315 0.00035 0.00443 0.00586 2.87888 R11 2.12526 0.00005 0.00006 -0.00355 -0.00349 2.12177 R12 2.11534 0.00109 0.00007 0.00398 0.00405 2.11939 R13 2.87263 0.00484 0.00018 0.00004 -0.00043 2.87220 R14 2.11878 0.00119 0.00018 -0.00300 -0.00282 2.11596 R15 2.11562 0.00218 -0.00021 0.00710 0.00689 2.12251 R16 2.85722 0.00327 0.00032 0.00213 0.00310 2.86032 R17 2.12240 -0.00098 -0.00013 -0.00276 -0.00289 2.11951 R18 2.12317 0.00102 0.00014 -0.00091 -0.00078 2.12239 R19 2.86947 0.00101 0.00014 -0.00418 -0.00483 2.86464 R20 2.12246 0.00104 0.00002 0.00192 0.00195 2.12441 R21 2.11736 0.00070 0.00005 -0.00061 -0.00056 2.11680 R22 2.90566 -0.00067 0.00002 -0.00587 -0.00715 2.89851 R23 2.11944 0.00089 -0.00005 0.00391 0.00386 2.12330 R24 2.12554 -0.00056 -0.00007 -0.00836 -0.00843 2.11712 R25 2.78228 -0.00159 -0.00030 -0.00759 -0.00841 2.77387 R26 2.65516 0.00020 0.00007 -0.00811 -0.00755 2.64762 R27 2.65472 -0.00071 -0.00029 0.00505 0.00407 2.65879 R28 2.63072 0.00072 -0.00007 0.00095 0.00095 2.63167 R29 2.03301 0.00017 0.00000 0.00025 0.00026 2.03326 R30 2.63336 0.00122 0.00000 0.00569 0.00553 2.63889 R31 2.03398 -0.00017 0.00000 -0.00086 -0.00086 2.03312 R32 2.65541 0.00000 0.00003 -0.00564 -0.00603 2.64938 R33 2.03282 0.00008 -0.00001 0.00002 0.00001 2.03283 R34 2.64938 0.00171 -0.00008 0.00204 0.00246 2.65184 R35 2.03316 0.00014 0.00002 -0.00150 -0.00148 2.03168 A1 1.87941 0.00007 -0.00001 -0.00216 -0.00231 1.87710 A2 1.92192 -0.00108 0.00006 -0.00794 -0.00711 1.91482 A3 1.94168 0.00048 0.00012 -0.00875 -0.00941 1.93227 A4 1.89961 0.00059 -0.00011 0.00707 0.00670 1.90631 A5 1.94757 -0.00071 0.00011 -0.00776 -0.00655 1.94102 A6 1.87359 0.00063 -0.00018 0.01963 0.01864 1.89224 A7 1.88919 -0.00066 -0.00033 0.01240 0.01280 1.90199 A8 1.89183 0.00065 -0.00034 -0.00103 -0.00144 1.89039 A9 1.97747 -0.00042 0.00080 0.00054 0.00023 1.97770 A10 1.87074 -0.00008 0.00001 -0.00751 -0.00767 1.86307 A11 1.91728 0.00084 0.00015 -0.00024 -0.00080 1.91648 A12 1.91408 -0.00032 -0.00033 -0.00448 -0.00352 1.91056 A13 1.91353 0.00030 0.00080 0.01012 0.01000 1.92353 A14 1.87974 0.00061 -0.00005 -0.00248 -0.00123 1.87851 A15 2.02344 -0.00162 -0.00142 -0.00106 -0.00326 2.02017 A16 1.85382 -0.00062 -0.00034 0.01690 0.01638 1.87020 A17 1.90329 0.00047 0.00108 -0.01445 -0.01271 1.89058 A18 1.88232 0.00092 -0.00005 -0.00728 -0.00750 1.87481 A19 1.87612 -0.00062 -0.00016 0.00012 0.00040 1.87652 A20 1.91996 0.00062 0.00002 -0.01207 -0.01073 1.90923 A21 1.99825 0.00043 0.00086 -0.00470 -0.00666 1.99159 A22 1.85984 -0.00011 -0.00029 0.00333 0.00255 1.86239 A23 1.87493 0.00071 -0.00015 0.00722 0.00899 1.88392 A24 1.92830 -0.00104 -0.00037 0.00706 0.00638 1.93467 A25 1.91081 0.00011 -0.00024 -0.00188 -0.00027 1.91054 A26 1.90854 0.00108 0.00030 -0.00250 -0.00344 1.90509 A27 1.97135 -0.00034 -0.00019 0.02018 0.01906 1.99041 A28 1.85982 -0.00014 -0.00014 -0.00198 -0.00231 1.85751 A29 1.89378 -0.00005 0.00021 -0.00965 -0.00959 1.88420 A30 1.91617 -0.00067 0.00006 -0.00547 -0.00477 1.91140 A31 1.90893 -0.00033 -0.00061 0.01624 0.01614 1.92507 A32 1.88367 0.00041 -0.00006 -0.00127 -0.00100 1.88268 A33 2.00621 0.00033 0.00044 -0.01415 -0.01534 1.99087 A34 1.85470 -0.00015 0.00008 0.00883 0.00862 1.86332 A35 1.91875 0.00003 0.00056 -0.00678 -0.00715 1.91160 A36 1.88511 -0.00033 -0.00044 -0.00126 0.00025 1.88535 A37 1.85692 0.00038 -0.00005 0.00625 0.00970 1.86662 A38 1.90245 -0.00014 -0.00010 -0.01220 -0.00938 1.89307 A39 2.07026 -0.00021 0.00022 0.00872 -0.00183 2.06842 A40 1.86898 -0.00013 -0.00004 -0.00029 -0.00177 1.86720 A41 1.86884 0.00008 -0.00011 -0.01269 -0.00976 1.85907 A42 1.88694 0.00004 0.00006 0.00936 0.01283 1.89977 A43 1.89078 0.00073 0.00012 0.00343 0.00700 1.89778 A44 1.89433 -0.00056 0.00021 0.00204 0.00495 1.89928 A45 1.96370 0.00059 -0.00033 -0.00130 -0.01245 1.95125 A46 1.86192 0.00003 -0.00003 0.00421 0.00278 1.86470 A47 1.93456 -0.00054 0.00003 -0.01153 -0.00876 1.92580 A48 1.91527 -0.00028 0.00001 0.00370 0.00743 1.92270 A49 2.09996 -0.00030 -0.00017 -0.01594 -0.01753 2.08243 A50 2.08618 0.00027 -0.00007 0.01779 0.01796 2.10414 A51 2.07655 0.00004 0.00013 0.00341 0.00413 2.08069 A52 2.08948 0.00040 -0.00012 0.00174 0.00166 2.09114 A53 2.09351 -0.00028 -0.00007 0.00104 0.00094 2.09445 A54 2.09115 -0.00013 0.00011 -0.00062 -0.00075 2.09040 A55 2.09375 -0.00009 -0.00010 -0.00359 -0.00469 2.08906 A56 2.09431 -0.00010 0.00009 -0.00308 -0.00247 2.09185 A57 2.08593 0.00022 -0.00001 0.00707 0.00738 2.09332 A58 2.09430 0.00021 -0.00006 0.00151 0.00060 2.09490 A59 2.08910 0.00004 0.00007 0.00146 0.00182 2.09092 A60 2.09164 -0.00022 0.00001 -0.00193 -0.00153 2.09012 A61 2.09024 0.00032 -0.00001 0.00010 0.00037 2.09061 A62 2.08849 -0.00011 -0.00002 0.00391 0.00361 2.09210 A63 2.09745 -0.00027 -0.00002 -0.00193 -0.00216 2.09529 A64 2.08233 -0.00056 0.00005 -0.01257 -0.01173 2.07061 A65 2.08842 0.00131 -0.00001 0.01606 0.01456 2.10298 A66 2.07992 -0.00080 0.00001 0.00294 0.00318 2.08310 D1 3.10570 0.00020 -0.00187 0.05042 0.04857 -3.12892 D2 -1.15393 0.00010 -0.00221 0.04760 0.04554 -1.10839 D3 0.97479 -0.00012 -0.00235 0.04151 0.04018 1.01497 D4 -1.12106 0.00001 -0.00190 0.04741 0.04560 -1.07546 D5 0.90251 -0.00009 -0.00224 0.04459 0.04257 0.94508 D6 3.03123 -0.00031 -0.00239 0.03850 0.03721 3.06844 D7 0.98943 -0.00013 -0.00194 0.05360 0.05275 1.04218 D8 3.01299 -0.00023 -0.00228 0.05078 0.04973 3.06272 D9 -1.14148 -0.00045 -0.00242 0.04468 0.04437 -1.09711 D10 2.96538 -0.00009 -0.00105 0.03908 0.03900 3.00439 D11 -0.44952 -0.00042 -0.00080 0.06593 0.06549 -0.38403 D12 0.86596 -0.00002 -0.00119 0.05312 0.05263 0.91858 D13 -2.54895 -0.00035 -0.00095 0.07997 0.07911 -2.46983 D14 -1.21400 -0.00074 -0.00101 0.03666 0.03646 -1.17753 D15 1.65428 -0.00106 -0.00077 0.06351 0.06295 1.71723 D16 0.09389 -0.00076 -0.00091 -0.10864 -0.10918 -0.01529 D17 -1.91601 -0.00051 -0.00091 -0.13253 -0.13325 -2.04926 D18 2.25773 -0.00110 0.00010 -0.12052 -0.12051 2.13721 D19 -2.02128 -0.00023 -0.00116 -0.12477 -0.12525 -2.14653 D20 2.25201 0.00001 -0.00115 -0.14866 -0.14932 2.10269 D21 0.14256 -0.00057 -0.00014 -0.13665 -0.13658 0.00598 D22 2.21013 -0.00044 -0.00106 -0.11283 -0.11340 2.09673 D23 0.20023 -0.00019 -0.00105 -0.13672 -0.13747 0.06276 D24 -1.90922 -0.00078 -0.00004 -0.12471 -0.12474 -2.03395 D25 2.34841 0.00010 0.00246 -0.06127 -0.05731 2.29110 D26 0.33002 0.00026 0.00288 -0.05895 -0.05496 0.27506 D27 -1.85348 0.00082 0.00270 -0.05499 -0.04984 -1.90332 D28 -1.76563 -0.00032 0.00334 -0.06040 -0.05676 -1.82239 D29 2.49917 -0.00016 0.00375 -0.05808 -0.05441 2.44476 D30 0.31567 0.00040 0.00357 -0.05412 -0.04928 0.26638 D31 0.24035 -0.00032 0.00347 -0.05183 -0.04797 0.19238 D32 -1.77804 -0.00016 0.00389 -0.04951 -0.04562 -1.82366 D33 2.32164 0.00040 0.00371 -0.04555 -0.04049 2.28115 D34 -2.18144 0.00039 -0.00203 0.18849 0.18664 -1.99480 D35 -0.14984 0.00090 -0.00217 0.18362 0.18176 0.03192 D36 1.98947 0.00059 -0.00201 0.18865 0.18628 2.17574 D37 -0.09947 0.00036 -0.00180 0.19078 0.18928 0.08980 D38 1.93212 0.00088 -0.00194 0.18592 0.18440 2.11652 D39 -2.21175 0.00057 -0.00178 0.19094 0.18891 -2.02284 D40 1.92264 0.00007 -0.00242 0.20258 0.20097 2.12361 D41 -2.32895 0.00059 -0.00256 0.19771 0.19609 -2.13286 D42 -0.18964 0.00028 -0.00240 0.20274 0.20061 0.01097 D43 -0.85534 0.00048 -0.00004 0.01000 0.01149 -0.84385 D44 1.15533 0.00035 -0.00029 0.02824 0.02978 1.18511 D45 -3.02319 0.00045 -0.00061 0.01649 0.01956 -3.00364 D46 -2.97726 0.00059 0.00023 0.00598 0.00618 -2.97108 D47 -0.96659 0.00046 -0.00002 0.02423 0.02447 -0.94212 D48 1.13807 0.00056 -0.00033 0.01247 0.01425 1.15232 D49 1.27970 0.00114 0.00026 0.01679 0.01683 1.29653 D50 -2.99281 0.00102 0.00001 0.03504 0.03512 -2.95770 D51 -0.88815 0.00112 -0.00031 0.02328 0.02489 -0.86326 D52 -2.81090 -0.00019 0.00075 0.10465 0.10407 -2.70683 D53 -0.80093 -0.00022 0.00062 0.10161 0.10240 -0.69852 D54 1.36724 -0.00046 0.00079 0.11054 0.11034 1.47758 D55 1.30962 -0.00002 0.00078 0.09906 0.09969 1.40932 D56 -2.96359 -0.00005 0.00065 0.09602 0.09803 -2.86556 D57 -0.79543 -0.00029 0.00082 0.10495 0.10597 -0.68946 D58 -0.70702 0.00031 0.00063 0.09287 0.09312 -0.61390 D59 1.30295 0.00028 0.00050 0.08984 0.09146 1.39441 D60 -2.81207 0.00004 0.00067 0.09876 0.09940 -2.71268 D61 2.18621 -0.00020 0.00140 -0.28093 -0.27973 1.90648 D62 -2.08165 -0.00007 0.00155 -0.27308 -0.27004 -2.35168 D63 0.04131 -0.00042 0.00150 -0.26785 -0.26536 -0.22404 D64 0.08726 -0.00062 0.00141 -0.28479 -0.28343 -0.19617 D65 2.10259 -0.00049 0.00156 -0.27695 -0.27374 1.82885 D66 -2.05763 -0.00084 0.00151 -0.27171 -0.26906 -2.32669 D67 -1.92122 -0.00052 0.00149 -0.28265 -0.28267 -2.20389 D68 0.09412 -0.00039 0.00164 -0.27480 -0.27298 -0.17886 D69 2.21708 -0.00074 0.00158 -0.26957 -0.26830 1.94878 D70 1.18758 0.00088 0.00000 0.14091 0.14064 1.32822 D71 -1.73570 0.00082 0.00055 0.11282 0.11466 -1.62104 D72 -0.93256 -0.00008 0.00005 0.14570 0.14641 -0.78614 D73 2.42734 -0.00015 0.00060 0.11761 0.12044 2.54778 D74 -2.98460 0.00037 0.00006 0.14521 0.14375 -2.84085 D75 0.37530 0.00031 0.00060 0.11712 0.11778 0.49308 D76 -2.69462 -0.00005 0.00126 -0.04659 -0.04266 -2.73729 D77 0.30261 -0.00023 0.00067 -0.02949 -0.02719 0.27541 D78 0.22985 0.00005 0.00069 -0.01685 -0.01527 0.21458 D79 -3.05610 -0.00013 0.00011 0.00025 0.00019 -3.05591 D80 2.69352 0.00062 -0.00063 0.02788 0.02481 2.71832 D81 -0.30214 0.00034 -0.00047 0.02413 0.02235 -0.27979 D82 -0.23270 0.00059 -0.00005 0.00263 0.00158 -0.23113 D83 3.05482 0.00031 0.00010 -0.00112 -0.00088 3.05394 D84 -0.01018 -0.00041 -0.00063 0.00824 0.00783 -0.00235 D85 2.99438 -0.00019 -0.00050 0.01679 0.01542 3.00980 D86 -3.00761 -0.00022 -0.00003 -0.00897 -0.00774 -3.01535 D87 -0.00305 0.00000 0.00010 -0.00042 -0.00015 -0.00320 D88 0.01501 -0.00066 -0.00063 0.02094 0.02049 0.03550 D89 -2.99989 -0.00014 -0.00021 0.00240 0.00300 -2.99689 D90 3.01137 -0.00041 -0.00078 0.02382 0.02212 3.03349 D91 -0.00353 0.00011 -0.00036 0.00528 0.00463 0.00110 D92 2.66162 0.00047 0.00021 0.04390 0.04217 2.70379 D93 -0.20800 0.00046 -0.00002 0.01510 0.01416 -0.19384 D94 -0.34273 0.00023 0.00008 0.03507 0.03432 -0.30841 D95 3.07083 0.00022 -0.00016 0.00627 0.00631 3.07714 D96 -2.66342 0.00041 0.00042 -0.05455 -0.05303 -2.71645 D97 0.20524 0.00012 0.00067 -0.03017 -0.02867 0.17657 D98 0.35082 -0.00010 0.00000 -0.03548 -0.03508 0.31574 D99 -3.06370 -0.00039 0.00025 -0.01111 -0.01073 -3.07443 Item Value Threshold Converged? Maximum Force 0.004841 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.578639 0.001800 NO RMS Displacement 0.125039 0.001200 NO Predicted change in Energy=-1.411358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:35:25 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 -2.807923 -0.177125 0.429342 2 1 0 -3.171430 -0.022124 1.476151 3 1 0 -3.591995 -0.762709 -0.117546 4 6 0 -2.619217 1.182512 -0.260242 5 1 0 -2.267853 1.012541 -1.311563 6 1 0 -3.618968 1.683055 -0.330981 7 6 0 -1.644718 2.096800 0.467606 8 1 0 -1.258531 1.593255 1.394161 9 1 0 -2.213705 3.006215 0.797737 10 6 0 -0.451722 2.576872 -0.349193 11 1 0 -0.374163 3.688646 -0.212776 12 1 0 -0.650380 2.398782 -1.438529 13 6 0 0.873888 1.960546 0.066743 14 1 0 1.540717 2.756880 0.485030 15 1 0 0.694539 1.227253 0.898403 16 6 0 1.615931 1.275124 -1.060464 17 1 0 0.925339 0.593620 -1.623153 18 1 0 1.950686 2.066279 -1.783938 19 6 0 2.839708 0.500046 -0.613710 20 1 0 3.531356 0.441408 -1.498009 21 1 0 3.367460 1.094381 0.175596 22 6 0 2.652877 -0.936684 -0.110204 23 1 0 3.077859 -1.644364 -0.872472 24 1 0 3.251261 -1.071812 0.827249 25 6 0 1.240428 -1.246521 0.142056 26 6 0 0.388839 -1.496746 -0.941986 27 6 0 0.687031 -1.069387 1.423441 28 6 0 -0.984552 -1.315122 -0.799878 29 1 0 0.801687 -1.712410 -1.911898 30 6 0 -0.687863 -0.867652 1.561336 31 1 0 1.334264 -0.957485 2.275551 32 6 0 -1.512358 -0.885766 0.425948 33 1 0 -1.625422 -1.388384 -1.660751 34 1 0 -1.096320 -0.599841 2.519103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118916 0.000000 3 H 1.121054 1.806989 0.000000 4 C 1.536147 2.184296 2.179574 0.000000 5 H 2.176632 3.107786 2.516056 1.121437 0.000000 6 H 2.167061 2.524610 2.455207 1.120290 1.799067 7 C 2.554455 2.799616 3.508715 1.521622 2.174709 8 H 2.542781 2.505066 3.644294 2.181106 2.945658 9 H 3.259212 3.247818 4.116092 2.147010 2.902898 10 C 3.707060 4.181324 4.589964 2.578795 2.582948 11 H 4.612991 4.944390 5.493457 3.365001 3.457591 12 H 3.844376 4.551027 4.515874 2.596920 2.134012 13 C 4.272803 4.720382 5.233946 3.593610 3.559351 14 H 5.246156 5.559632 6.252626 4.509890 4.558034 15 H 3.802569 4.103712 4.833887 3.510760 3.702137 16 C 4.888664 5.571005 5.671362 4.311080 3.900742 17 H 4.329437 5.173814 4.951039 3.842941 3.235593 18 H 5.707523 6.420723 6.442153 4.897622 4.373737 19 C 5.782928 6.385449 6.573243 5.512763 5.180428 20 H 6.654602 7.347641 7.355114 6.317504 5.830248 21 H 6.310029 6.759816 7.208934 6.003168 5.828816 22 C 5.539708 6.105365 6.247298 5.684054 5.427368 23 H 6.204026 6.870321 6.770095 6.389267 5.985699 24 H 6.137793 6.540174 6.915080 6.381780 6.275322 25 C 4.197057 4.769009 4.863515 4.578089 4.418643 26 C 3.720380 4.549441 4.131047 4.085535 3.673026 27 C 3.741533 3.998407 4.558371 4.340174 4.532771 28 C 2.476025 3.410951 2.751271 3.033399 2.706787 29 H 4.568127 5.488315 4.840049 4.776099 4.148233 30 C 2.500579 2.624934 3.356134 3.354317 3.779556 31 H 4.601648 4.670676 5.480226 5.161380 5.451939 32 C 1.476710 2.145070 2.153002 2.444129 2.682031 33 H 2.689599 3.754592 2.576889 3.091692 2.509799 34 H 2.734113 2.393237 3.634121 3.636036 4.318133 6 7 8 9 10 6 H 0.000000 7 C 2.169467 0.000000 8 H 2.925037 1.123032 0.000000 9 H 2.235961 1.122394 1.806803 0.000000 10 C 3.291001 1.523440 2.158175 2.145779 0.000000 11 H 3.816429 2.147372 2.784783 2.206980 1.122795 12 H 3.248299 2.171003 3.007134 2.795326 1.121532 13 C 4.518954 2.553945 2.538533 3.340809 1.519902 14 H 5.333041 3.253153 3.164858 3.775664 2.167520 15 H 4.508379 2.532552 2.047978 3.410678 2.166075 16 C 5.301200 3.693506 3.793273 4.595183 2.544729 17 H 4.848434 3.638134 3.856519 4.640574 2.729938 18 H 5.768795 4.242324 4.541270 4.989056 2.844427 19 C 6.572210 4.881490 4.692783 5.814641 3.900857 20 H 7.350564 5.778903 5.712654 6.697344 4.663143 21 H 7.029462 5.119770 4.809737 5.932249 4.130295 22 C 6.800574 5.291995 4.895182 6.328856 4.694754 23 H 7.497495 6.172103 5.867204 7.240038 5.527260 24 H 7.492051 5.842949 5.268984 6.818873 5.330008 25 C 5.693848 4.428075 3.984581 5.517854 4.209873 26 C 5.152376 4.363013 4.209456 5.484208 4.201465 27 C 5.403292 4.046655 3.297837 5.041459 4.211199 28 C 4.018591 3.699128 3.653427 4.768348 3.954066 29 H 5.794020 5.114393 5.109006 6.220943 4.734028 30 C 4.321845 3.301483 2.531733 4.232981 3.945963 31 H 6.188778 4.633752 3.742420 5.521136 4.750863 32 C 3.407285 2.985793 2.673465 3.972107 3.703465 33 H 3.895671 4.083722 4.284538 5.069787 4.338318 34 H 4.438282 3.432383 2.470118 4.149132 4.328294 11 12 13 14 15 11 H 0.000000 12 H 1.800699 0.000000 13 C 2.149905 2.186615 0.000000 14 H 2.240957 2.937553 1.119720 0.000000 15 H 2.904358 2.939819 1.123184 1.796289 0.000000 16 C 3.241009 2.557676 1.513614 2.142384 2.165275 17 H 3.641024 2.403245 2.174140 3.082664 2.610173 18 H 3.241227 2.644883 2.143757 2.406911 3.078445 19 C 4.544985 4.057861 2.541756 2.826288 2.723429 20 H 5.239224 4.617550 3.437786 3.640948 3.795771 21 H 4.569550 4.522157 2.641968 2.489306 2.772114 22 C 5.528758 4.878656 3.404416 3.903026 3.087879 23 H 6.386913 5.528763 4.328394 4.855571 4.130666 24 H 6.073492 5.692238 3.927527 4.207369 3.439126 25 C 5.204679 4.400186 3.228824 4.029271 2.643788 26 C 5.291712 4.062225 3.633962 4.632120 3.301614 27 C 5.142200 4.691241 3.325063 4.031094 2.355903 28 C 5.074935 3.783204 3.864561 4.960763 3.488148 29 H 5.782824 4.385712 4.172630 5.125035 4.068279 30 C 4.899565 4.435108 3.559716 4.388876 2.595985 31 H 5.540490 5.384954 3.688588 4.128570 2.660614 32 C 4.756964 3.873957 3.731581 4.753276 3.091676 33 H 5.425727 3.916978 4.521739 5.640215 4.332787 34 H 5.135738 4.985324 4.056029 4.728530 3.028551 16 17 18 19 20 16 C 0.000000 17 H 1.121599 0.000000 18 H 1.123122 1.801641 0.000000 19 C 1.515903 2.166227 2.147761 0.000000 20 H 2.134334 2.613457 2.284837 1.124189 0.000000 21 H 2.151364 3.074120 2.606072 1.120161 1.803937 22 C 2.621133 2.759571 3.508881 1.533824 2.144030 23 H 3.270472 3.194595 3.983737 2.173056 2.224275 24 H 3.427224 3.766702 4.284554 2.171745 2.788388 25 C 2.818820 2.569311 3.897250 2.485835 3.284398 26 C 3.033654 2.263062 3.980376 3.178318 3.733768 27 C 3.539685 3.479098 4.660098 3.353674 4.348283 28 C 3.679646 2.822900 4.584525 4.237271 4.895530 29 H 3.211431 2.327324 3.951590 3.276246 3.501618 30 C 4.095459 3.857293 5.173079 4.364078 5.373550 31 H 4.024036 4.215808 5.099272 3.569115 4.585179 32 C 4.082286 3.511377 5.058739 4.684212 5.558962 33 H 4.238041 3.230501 4.973773 4.959824 5.474211 34 H 4.866734 4.761276 5.908351 5.149426 6.215849 21 22 23 24 25 21 H 0.000000 22 C 2.171988 0.000000 23 H 2.946700 1.123599 0.000000 24 H 2.265070 1.120330 1.801926 0.000000 25 C 3.163102 1.467871 2.136282 2.131540 0.000000 26 C 4.103062 2.476166 2.693966 3.391788 1.401058 27 C 3.663838 2.496843 3.364205 2.632628 1.406973 28 C 5.069247 3.721526 4.076378 4.544101 2.417123 29 H 4.338076 2.697176 2.503198 3.730108 2.151342 30 C 4.713331 3.736221 4.550535 4.012139 2.424088 31 H 3.571253 2.725985 3.663602 2.405312 2.155029 32 C 5.272218 4.199908 4.830265 4.784111 2.790801 33 H 5.870704 4.572972 4.775748 5.483831 3.388706 34 H 5.318623 4.591644 5.478831 4.688986 3.395429 26 27 28 29 30 26 C 0.000000 27 C 2.422148 0.000000 28 C 1.392618 2.792440 0.000000 29 H 1.075957 3.398693 2.141280 0.000000 30 C 2.796725 1.396440 2.421484 3.872432 0.000000 31 H 3.396642 1.075883 3.868214 4.288156 2.146432 32 C 2.420556 2.421987 1.401989 3.391706 1.403291 33 H 2.141404 3.868002 1.075725 2.461488 3.395883 34 H 3.871599 2.145062 3.397021 4.947122 1.075118 31 32 33 34 31 H 0.000000 32 C 3.395502 0.000000 33 H 4.943671 2.149353 0.000000 34 H 2.468799 2.153170 4.286365 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0149675 0.6713581 0.5002110 Leave Link 202 at Fri May 8 10:35:25 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 Fri May 8 10:35:25 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= 443.542769782 ECS= 5.725976375 EG= 0.601673695 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 449.870419853 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 525.8784490955 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:35:25 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:35:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:35:25 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 Fri May 8 10:35:25 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.581593429114946E-01 DIIS: error= 1.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.581593429114946E-01 IErMin= 1 ErrMin= 1.70D-02 ErrMax= 1.70D-02 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.40D-02 IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-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=2.98D-03 MaxDP=3.78D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.575267884744335E-02 Delta-E= -0.052406664064 Rises=F Damp=F DIIS: error= 7.56D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.575267884744335E-02 IErMin= 2 ErrMin= 7.56D-03 ErrMax= 7.56D-03 EMaxC= 1.00D-01 BMatC= 2.34D-03 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.56D-02 Coeff-Com: -0.617D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.570D+00 0.157D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=2.07D-03 MaxDP=2.64D-02 DE=-5.24D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.615155779212273E-02 Delta-E= -0.011904236640 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.615155779212273E-02 IErMin= 3 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 4.72D-05 BMatP= 2.34D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.189D+00-0.604D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.187D+00-0.597D+00 0.141D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=3.48D-04 MaxDP=4.54D-03 DE=-1.19D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.642280920294525E-02 Delta-E= -0.000271251411 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.642280920294525E-02 IErMin= 4 ErrMin= 8.43D-05 ErrMax= 8.43D-05 EMaxC= 1.00D-01 BMatC= 9.40D-07 BMatP= 4.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-01 0.268D+00-0.694D+00 0.151D+01 Coeff: -0.818D-01 0.268D+00-0.694D+00 0.151D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=4.84D-05 MaxDP=4.61D-04 DE=-2.71D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.642844602259629E-02 Delta-E= -0.000005636820 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.642844602259629E-02 IErMin= 5 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 9.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-01-0.704D-01 0.190D+00-0.539D+00 0.140D+01 Coeff: 0.214D-01-0.704D-01 0.190D+00-0.539D+00 0.140D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.44D-04 DE=-5.64D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.642871117554478E-02 Delta-E= -0.000000265153 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.642871117554478E-02 IErMin= 6 ErrMin= 8.08D-06 ErrMax= 8.08D-06 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-02 0.129D-01-0.358D-01 0.122D+00-0.504D+00 0.141D+01 Coeff: -0.391D-02 0.129D-01-0.358D-01 0.122D+00-0.504D+00 0.141D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=7.18D-05 DE=-2.65D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.642873978404168E-02 Delta-E= -0.000000028608 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.642873978404168E-02 IErMin= 7 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-03-0.207D-02 0.617D-02-0.293D-01 0.192D+00-0.908D+00 Coeff-Com: 0.174D+01 Coeff: 0.629D-03-0.207D-02 0.617D-02-0.293D-01 0.192D+00-0.908D+00 Coeff: 0.174D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=4.93D-05 DE=-2.86D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.642874860136544E-02 Delta-E= -0.000000008817 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.642874860136544E-02 IErMin= 8 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 6.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.135D-02 0.361D-02-0.997D-02 0.217D-01 0.643D-01 Coeff-Com: -0.736D+00 0.166D+01 Coeff: 0.412D-03-0.135D-02 0.361D-02-0.997D-02 0.217D-01 0.643D-01 Coeff: -0.736D+00 0.166D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=3.04D-05 DE=-8.82D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.642875075425309E-02 Delta-E= -0.000000002153 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.642875075425309E-02 IErMin= 9 ErrMin= 5.53D-07 ErrMax= 5.53D-07 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-04 0.581D-04-0.172D-03 0.718D-03-0.364D-02 0.244D-01 Coeff-Com: 0.234D-01-0.422D+00 0.138D+01 Coeff: -0.174D-04 0.581D-04-0.172D-03 0.718D-03-0.364D-02 0.244D-01 Coeff: 0.234D-01-0.422D+00 0.138D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=9.15D-06 DE=-2.15D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.642875094774809E-02 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.642875094774809E-02 IErMin=10 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-05-0.996D-05 0.233D-04-0.620D-05-0.481D-03-0.674D-03 Coeff-Com: 0.112D-01-0.196D-02-0.266D+00 0.126D+01 Coeff: 0.315D-05-0.996D-05 0.233D-04-0.620D-05-0.481D-03-0.674D-03 Coeff: 0.112D-01-0.196D-02-0.266D+00 0.126D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=9.36D-08 MaxDP=1.86D-06 DE=-1.93D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.642875095866202E-02 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.642875095866202E-02 IErMin=11 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 9.30D-14 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-06 0.754D-06-0.297D-05 0.699D-05 0.626D-04-0.221D-03 Coeff-Com: 0.972D-04-0.392D-03 0.458D-01-0.341D+00 0.130D+01 Coeff: -0.183D-06 0.754D-06-0.297D-05 0.699D-05 0.626D-04-0.221D-03 Coeff: 0.972D-04-0.392D-03 0.458D-01-0.341D+00 0.130D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.83D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.642875095979889E-02 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.00D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.642875095979889E-02 IErMin=12 ErrMin= 7.00D-09 ErrMax= 7.00D-09 EMaxC= 1.00D-01 BMatC= 6.42D-15 BMatP= 9.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-06-0.108D-05 0.336D-05-0.114D-04 0.203D-04-0.734D-04 Coeff-Com: 0.340D-03-0.428D-03-0.142D-01 0.103D+00-0.525D+00 0.144D+01 Coeff: 0.310D-06-0.108D-05 0.336D-05-0.114D-04 0.203D-04-0.734D-04 Coeff: 0.340D-03-0.428D-03-0.142D-01 0.103D+00-0.525D+00 0.144D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=4.52D-09 MaxDP=5.94D-08 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.52D-09 MaxDP=5.94D-08 DE=-1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.642875095980E-02 A.U. after 13 cycles Convg = 0.4517D-08 -V/T = 0.9999 KE=-1.241779710458D+02 PE=-8.760528903979D+02 EE= 4.743459835972D+02 Leave Link 502 at Fri May 8 10:35:26 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 Fri May 8 10:35:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:35:26 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 Fri May 8 10:35:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.45572411D-02 2.72176879D-01-8.34167578D-02 Cartesian Forces: Max 0.017921002 RMS 0.005836733 Leave Link 716 at Fri May 8 10:35:26 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:35:26 2009, MaxMem= 157286400 cpu: 0.0 (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 203.3809177811 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:35:26 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 6.707D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:35:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:35:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= -231.073659750242 Leave Link 401 at Fri May 8 10:35:27 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:35:29 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000572 CU -0.001166 UV -0.000550 TOTAL -230.760635 ITN= 1 MaxIt= 64 E= -230.7583465538 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7611002760 DE=-2.75D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7615548028 DE=-4.55D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7616685221 DE=-1.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7617126340 DE=-4.41D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7617297543 DE=-1.71D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7617316331 DE=-1.88D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7617321930 DE=-5.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7617324052 DE=-2.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7617324999 DE=-9.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7617325460 DE=-4.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7617325698 DE=-2.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7617325826 DE=-1.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7617325896 DE=-7.00D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7617325935 ( 1) 0.9357701 ( 3)-0.1609289 ( 31)-0.1488207 ( 17) 0.1397558 ( 13)-0.1178184 ( 36) 0.1145554 ( 64) 0.1134594 ( 60)-0.0423330 ( 29)-0.0412108 ( 101)-0.0402816 ( 42)-0.0348589 ( 67) 0.0347220 ( 69)-0.0347110 ( 40)-0.0332402 ( 11)-0.0319074 ( 78)-0.0314632 ( 14)-0.0312358 ( 105)-0.0276930 ( 142)-0.0266396 ( 135) 0.0151148 ( 171) 0.0147453 ( 57)-0.0139883 ( 53)-0.0136993 ( 160) 0.0129237 ( 50)-0.0115451 ( 51)-0.0112541 ( 91) 0.0110943 ( 145) 0.0108418 ( 84) 0.0107854 ( 116) 0.0103754 ( 163)-0.0102182 ( 98) 0.0097221 ( 133) 0.0088195 ( 110) 0.0080587 ( 131)-0.0077085 ( 122)-0.0071613 ( 146) 0.0071567 ( 55)-0.0066178 ( 126)-0.0064602 ( 93) 0.0064426 ( 46)-0.0063901 ( 121)-0.0059666 ( 82) 0.0059656 ( 175)-0.0051518 ( 128)-0.0041002 ( 119)-0.0037459 ( 70) 0.0026244 ( 71) 0.0025639 ( 39)-0.0020815 ( 35)-0.0020129 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195709D+01 2 -0.574819D-06 0.189640D+01 3 -0.289243D-07 0.590769D-07 0.188860D+01 4 -0.109609D-05 -0.108541D-05 -0.924226D-07 0.112707D+00 5 0.823464D-06 -0.109968D-06 -0.120067D-06 0.657337D-07 0.104726D+00 6 -0.894798D-07 0.556867D-06 0.172044D-05 0.444005D-07 0.727587D-06 6 6 0.404873D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:35:55 2009, MaxMem= 157286400 cpu: 25.9 (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 Fri May 8 10:35:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435436 TIMES. Leave Link 702 at Fri May 8 10:35:58 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= 878004 KCalc= 0 KAssym= 607380 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 Fri May 8 10:36:06 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.22857641D-02 1.95813538D-01-4.34331460D-02 Cartesian Forces: Max 0.016977553 RMS 0.003654507 Leave Link 716 at Fri May 8 10:36:06 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:36:06 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= 86.011203958 ECS= 2.333526198 EG= 0.203306172 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.548036327 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 119.8324581620 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:36:06 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 Fri May 8 10:36:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:36:07 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. Leave Link 401 at Fri May 8 10:36:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.547482568872226E-01 DIIS: error= 4.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.547482568872226E-01 IErMin= 1 ErrMin= 4.02D-03 ErrMax= 4.02D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.02D-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=2.09D-03 MaxDP=1.08D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.507061499195487E-01 Delta-E= -0.004042106968 Rises=F Damp=F DIIS: error= 1.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.507061499195487E-01 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.92D-03 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 Coeff-Com: -0.565D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.554D+00 0.155D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=1.47D-03 MaxDP=7.96D-03 DE=-4.04D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.497692198212718E-01 Delta-E= -0.000936930098 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.497692198212718E-01 IErMin= 3 ErrMin= 4.02D-04 ErrMax= 4.02D-04 EMaxC= 1.00D-01 BMatC= 5.79D-06 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: 0.230D+00-0.741D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.229D+00-0.738D+00 0.151D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=3.49D-04 MaxDP=2.02D-03 DE=-9.37D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.497293916268262E-01 Delta-E= -0.000039828194 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.497293916268262E-01 IErMin= 4 ErrMin= 5.69D-05 ErrMax= 5.69D-05 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 5.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.363D+00-0.858D+00 0.160D+01 Coeff: -0.110D+00 0.363D+00-0.858D+00 0.160D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=7.37D-05 MaxDP=3.77D-04 DE=-3.98D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.497277862690453E-01 Delta-E= -0.000001605358 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.497277862690453E-01 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-01-0.776D-01 0.188D+00-0.432D+00 0.130D+01 Coeff: 0.234D-01-0.776D-01 0.188D+00-0.432D+00 0.130D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=8.45D-05 DE=-1.61D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.497277360634598E-01 Delta-E= -0.000000050206 Rises=F Damp=F DIIS: error= 6.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.497277360634598E-01 IErMin= 6 ErrMin= 6.24D-06 ErrMax= 6.24D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 5.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-02 0.305D-01-0.749D-01 0.193D+00-0.853D+00 0.171D+01 Coeff: -0.918D-02 0.305D-01-0.749D-01 0.193D+00-0.853D+00 0.171D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=6.15D-05 DE=-5.02D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.497277203387654E-01 Delta-E= -0.000000015725 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.497277203387654E-01 IErMin= 7 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.679D-03-0.100D-02-0.104D-01 0.189D+00-0.104D+01 Coeff-Com: 0.186D+01 Coeff: -0.216D-03 0.679D-03-0.100D-02-0.104D-01 0.189D+00-0.104D+01 Coeff: 0.186D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=4.69D-05 DE=-1.57D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.497277159365837E-01 Delta-E= -0.000000004402 Rises=F Damp=F DIIS: error= 7.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.497277159365837E-01 IErMin= 8 ErrMin= 7.95D-07 ErrMax= 7.95D-07 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-03-0.211D-02 0.519D-02-0.933D-02-0.106D-01 0.322D+00 Coeff-Com: -0.885D+00 0.158D+01 Coeff: 0.625D-03-0.211D-02 0.519D-02-0.933D-02-0.106D-01 0.322D+00 Coeff: -0.885D+00 0.158D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.07D-05 DE=-4.40D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.497277156876947E-01 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.497277156876947E-01 IErMin= 9 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.538D-03-0.136D-02 0.271D-02-0.317D-03-0.811D-01 Coeff-Com: 0.252D+00-0.653D+00 0.148D+01 Coeff: -0.157D-03 0.538D-03-0.136D-02 0.271D-02-0.317D-03-0.811D-01 Coeff: 0.252D+00-0.653D+00 0.148D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=1.96D-06 DE=-2.49D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.497277156745497E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.497277156745497E-01 IErMin=10 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 7.71D-14 BMatP= 1.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-04-0.195D-03 0.485D-03-0.915D-03-0.685D-03 0.335D-01 Coeff-Com: -0.976D-01 0.241D+00-0.673D+00 0.150D+01 Coeff: 0.569D-04-0.195D-03 0.485D-03-0.915D-03-0.685D-03 0.335D-01 Coeff: -0.976D-01 0.241D+00-0.673D+00 0.150D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=3.41D-07 DE=-1.31D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.497277156739102E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.29D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.497277156739102E-01 IErMin=11 ErrMin= 6.29D-09 ErrMax= 6.29D-09 EMaxC= 1.00D-01 BMatC= 3.49D-15 BMatP= 7.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-04 0.809D-04-0.201D-03 0.379D-03 0.277D-03-0.137D-01 Coeff-Com: 0.396D-01-0.967D-01 0.276D+00-0.737D+00 0.153D+01 Coeff: -0.237D-04 0.809D-04-0.201D-03 0.379D-03 0.277D-03-0.137D-01 Coeff: 0.396D-01-0.967D-01 0.276D+00-0.737D+00 0.153D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=9.81D-09 MaxDP=5.02D-08 DE=-6.39D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=9.81D-09 MaxDP=5.02D-08 DE=-6.39D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.497277156739E-01 A.U. after 12 cycles Convg = 0.9811D-08 -V/T = 1.0010 KE=-4.959081992575D+01 PE=-1.691594394578D+02 EE= 9.896752893723D+01 Leave Link 502 at Fri May 8 10:36:07 2009, MaxMem= 157286400 cpu: 0.0 (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 Fri May 8 10:36:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:36:07 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 Fri May 8 10:36:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.06050728D-02 2.27744015D-01-4.74045625D-02 Cartesian Forces: Max 0.035355158 RMS 0.008195371 Leave Link 716 at Fri May 8 10:36:07 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.049727715674 ONIOM: gridpoint 2 method: high system: model energy: -230.761732593475 ONIOM: gridpoint 3 method: low system: real energy: -0.006428750960 ONIOM: extrapolated energy = -230.817889060109 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.62379325D-02 2.40246402D-01-7.94453413D-02 ONIOM: Dipole moment (Debye): X= 0.0921 Y= 0.6106 Z= -0.2019 Tot= 0.6497 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:36:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.62379325D-02 2.40246402D-01-7.94453413D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003409683 0.000582975 -0.001195842 2 1 -0.001121408 0.000691405 0.001266202 3 1 0.000046740 0.000140890 -0.000667940 4 6 0.001593333 -0.002155744 0.002153864 5 1 -0.000301248 -0.001543106 -0.000115626 6 1 -0.000736516 -0.000025407 0.000862966 7 6 0.000129590 0.001289788 0.000965808 8 1 -0.003181301 -0.000323370 0.000943497 9 1 -0.000620467 0.000174380 0.001745099 10 6 -0.002229693 -0.001028894 -0.003277703 11 1 0.000299841 0.000814093 -0.001301835 12 1 0.001954300 -0.000243329 -0.000056053 13 6 -0.000893977 -0.001347642 0.002579026 14 1 0.000536080 0.002224225 0.001246329 15 1 0.001979741 -0.000517751 -0.000456168 16 6 -0.001408243 -0.000155391 -0.002417101 17 1 -0.000818660 0.002519944 -0.000768100 18 1 0.000402871 0.000359032 -0.001115023 19 6 0.004161489 -0.000607362 -0.000493661 20 1 0.001424959 0.000721655 0.000226878 21 1 0.000253036 -0.000025745 0.001611249 22 6 -0.000183656 0.000133033 -0.001053069 23 1 -0.000375840 -0.000222554 -0.000098742 24 1 0.001785934 -0.000136426 0.001169695 25 6 -0.001460255 -0.002428613 0.004419209 26 6 -0.003548128 -0.002298063 -0.001131243 27 6 0.000181926 0.001936546 -0.002450246 28 6 0.000725594 -0.000639321 -0.001594246 29 1 0.000154216 -0.000094283 -0.000187872 30 6 0.001396251 -0.001474430 -0.000834804 31 1 -0.000314801 0.000746565 0.000094085 32 6 -0.003330031 0.002356819 -0.000441586 33 1 0.000016259 0.000321883 -0.000202114 34 1 0.000072380 0.000254198 0.000575068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004419209 RMS 0.001477214 Leave Link 716 at Fri May 8 10:36:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004497723 RMS 0.001122197 Search for a local minimum. Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11222D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.38D-03 DEPred=-1.41D-03 R= 1.69D+00 SS= 1.41D+00 RLast= 1.20D+00 DXNew= 5.0454D+00 3.5885D+00 Trust test= 1.69D+00 RLast= 1.20D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00282 0.00410 0.00495 0.00963 Eigenvalues --- 0.01228 0.01747 0.01788 0.01919 0.01999 Eigenvalues --- 0.02079 0.02128 0.02499 0.02571 0.02777 Eigenvalues --- 0.02991 0.03198 0.03411 0.03453 0.03831 Eigenvalues --- 0.04139 0.04547 0.04682 0.04814 0.04871 Eigenvalues --- 0.04971 0.05265 0.05428 0.05991 0.06302 Eigenvalues --- 0.07687 0.07804 0.08305 0.08518 0.08578 Eigenvalues --- 0.08638 0.08734 0.09096 0.09246 0.09547 Eigenvalues --- 0.09949 0.10184 0.11866 0.12718 0.12851 Eigenvalues --- 0.13339 0.13936 0.13978 0.15813 0.15840 Eigenvalues --- 0.15878 0.15957 0.16642 0.21032 0.22213 Eigenvalues --- 0.22535 0.22565 0.23077 0.23597 0.24685 Eigenvalues --- 0.26620 0.27529 0.27685 0.28561 0.28963 Eigenvalues --- 0.29775 0.31039 0.32409 0.36225 0.36837 Eigenvalues --- 0.37148 0.37193 0.37206 0.37219 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37255 0.37334 0.37528 Eigenvalues --- 0.37849 0.38077 0.40424 0.41311 0.43634 Eigenvalues --- 0.46065 0.47223 0.48888 0.53173 0.58202 Eigenvalues --- 0.626691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.12425699D-03 EMin= 2.67816196D-04 Quartic linear search produced a step of 1.25564. Iteration 1 RMS(Cart)= 0.14749626 RMS(Int)= 0.04904658 Iteration 2 RMS(Cart)= 0.06532635 RMS(Int)= 0.00657287 Iteration 3 RMS(Cart)= 0.00420611 RMS(Int)= 0.00557792 Iteration 4 RMS(Cart)= 0.00005336 RMS(Int)= 0.00557788 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.00557788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11444 0.00164 -0.00342 0.00593 0.00251 2.11695 R2 2.11849 0.00022 0.00185 0.00096 0.00281 2.12129 R3 2.90290 -0.00337 0.00237 -0.01656 -0.00901 2.89388 R4 2.79058 -0.00244 0.00954 -0.01458 -0.00381 2.78677 R5 2.11921 0.00025 -0.00249 0.00186 -0.00063 2.11858 R6 2.11704 0.00059 0.00127 0.00171 0.00298 2.12002 R7 2.87545 0.00019 0.00691 -0.00221 0.00547 2.88092 R8 2.12222 -0.00017 0.00134 0.00186 0.00320 2.12542 R9 2.12102 0.00097 -0.00540 0.00470 -0.00070 2.12031 R10 2.87888 0.00450 0.00736 0.00714 0.01784 2.89673 R11 2.12177 0.00067 -0.00438 0.00364 -0.00074 2.12104 R12 2.11939 -0.00025 0.00509 -0.00077 0.00432 2.12371 R13 2.87220 0.00255 -0.00055 0.00281 -0.00034 2.87186 R14 2.11596 0.00237 -0.00354 0.00626 0.00272 2.11869 R15 2.12251 -0.00032 0.00866 0.00051 0.00917 2.13168 R16 2.86032 0.00255 0.00389 0.00787 0.01337 2.87368 R17 2.11951 -0.00064 -0.00363 0.00409 0.00046 2.11997 R18 2.12239 0.00109 -0.00097 0.00196 0.00099 2.12338 R19 2.86464 0.00433 -0.00606 0.01283 0.00332 2.86797 R20 2.12441 0.00066 0.00245 0.00156 0.00400 2.12841 R21 2.11680 0.00124 -0.00070 0.00433 0.00362 2.12042 R22 2.89851 0.00284 -0.00898 0.00746 -0.00554 2.89297 R23 2.12330 0.00007 0.00484 0.00072 0.00557 2.12886 R24 2.11712 0.00195 -0.01058 0.00765 -0.00293 2.11419 R25 2.77387 0.00429 -0.01055 0.00504 -0.00716 2.76671 R26 2.64762 0.00356 -0.00948 0.00717 -0.00103 2.64659 R27 2.65879 -0.00211 0.00511 -0.00371 -0.00051 2.65829 R28 2.63167 -0.00031 0.00119 0.00015 0.00113 2.63280 R29 2.03326 0.00025 0.00032 0.00058 0.00090 2.03416 R30 2.63889 -0.00087 0.00694 -0.00416 0.00279 2.64168 R31 2.03312 -0.00004 -0.00108 0.00035 -0.00073 2.03239 R32 2.64938 0.00159 -0.00757 0.00386 -0.00519 2.64418 R33 2.03283 0.00013 0.00001 0.00060 0.00061 2.03344 R34 2.65184 0.00016 0.00309 -0.00069 0.00420 2.65603 R35 2.03168 0.00055 -0.00185 0.00168 -0.00018 2.03150 A1 1.87710 0.00006 -0.00290 0.00200 -0.00146 1.87564 A2 1.91482 -0.00075 -0.00892 0.00290 -0.00378 1.91103 A3 1.93227 0.00142 -0.01182 0.01350 -0.00032 1.93195 A4 1.90631 0.00032 0.00842 -0.00572 0.00262 1.90893 A5 1.94102 -0.00053 -0.00822 -0.00335 -0.00758 1.93344 A6 1.89224 -0.00053 0.02341 -0.00933 0.01037 1.90260 A7 1.90199 -0.00163 0.01607 -0.00907 0.00936 1.91136 A8 1.89039 -0.00010 -0.00181 -0.00588 -0.00758 1.88281 A9 1.97770 0.00069 0.00028 0.00181 -0.00210 1.97560 A10 1.86307 0.00044 -0.00963 0.00302 -0.00721 1.85586 A11 1.91648 0.00146 -0.00100 0.01108 0.00827 1.92475 A12 1.91056 -0.00090 -0.00442 -0.00112 -0.00140 1.90916 A13 1.92353 -0.00216 0.01256 -0.01112 -0.00090 1.92263 A14 1.87851 -0.00032 -0.00154 0.00300 0.00627 1.88478 A15 2.02017 0.00118 -0.00410 0.00135 -0.00726 2.01291 A16 1.87020 -0.00068 0.02056 -0.01516 0.00464 1.87484 A17 1.89058 0.00173 -0.01596 0.00857 -0.00479 1.88579 A18 1.87481 0.00014 -0.00942 0.01233 0.00311 1.87792 A19 1.87652 -0.00056 0.00050 0.00659 0.00968 1.88620 A20 1.90923 0.00185 -0.01347 0.00640 -0.00380 1.90544 A21 1.99159 0.00061 -0.00837 0.00771 -0.01023 1.98135 A22 1.86239 -0.00022 0.00321 -0.00550 -0.00379 1.85860 A23 1.88392 0.00003 0.01128 -0.00200 0.01561 1.89952 A24 1.93467 -0.00177 0.00801 -0.01359 -0.00644 1.92824 A25 1.91054 0.00050 -0.00034 -0.00154 0.00321 1.91375 A26 1.90509 0.00108 -0.00433 0.01224 0.00269 1.90778 A27 1.99041 -0.00155 0.02393 -0.00778 0.01664 2.00705 A28 1.85751 -0.00040 -0.00290 -0.00186 -0.00482 1.85270 A29 1.88420 0.00061 -0.01204 0.00918 -0.00339 1.88081 A30 1.91140 -0.00018 -0.00599 -0.00999 -0.01599 1.89542 A31 1.92507 -0.00043 0.02027 -0.00064 0.02208 1.94715 A32 1.88268 0.00081 -0.00125 0.00438 0.00740 1.89008 A33 1.99087 -0.00170 -0.01926 -0.00610 -0.03713 1.95374 A34 1.86332 -0.00090 0.01082 -0.01057 -0.00174 1.86159 A35 1.91160 0.00132 -0.00898 0.00697 -0.00317 1.90843 A36 1.88535 0.00095 0.00031 0.00560 0.01458 1.89993 A37 1.86662 0.00082 0.01218 0.00589 0.03127 1.89789 A38 1.89307 0.00103 -0.01178 0.00346 0.00006 1.89314 A39 2.06842 -0.00207 -0.00230 -0.00261 -0.04085 2.02757 A40 1.86720 -0.00049 -0.00223 -0.00473 -0.01192 1.85528 A41 1.85907 0.00115 -0.01226 0.00857 0.00796 1.86703 A42 1.89977 -0.00032 0.01611 -0.01055 0.01559 1.91536 A43 1.89778 0.00047 0.00879 0.00112 0.02131 1.91909 A44 1.89928 -0.00186 0.00621 -0.00591 0.01054 1.90982 A45 1.95125 0.00214 -0.01563 0.00706 -0.04700 1.90424 A46 1.86470 0.00020 0.00349 -0.00287 -0.00448 1.86021 A47 1.92580 -0.00097 -0.01100 -0.00092 -0.00356 1.92224 A48 1.92270 -0.00008 0.00933 0.00099 0.02520 1.94790 A49 2.08243 0.00222 -0.02201 0.01064 -0.01718 2.06525 A50 2.10414 -0.00157 0.02255 -0.01142 0.01337 2.11751 A51 2.08069 -0.00070 0.00519 -0.00062 0.00661 2.08730 A52 2.09114 0.00010 0.00209 0.00056 0.00278 2.09392 A53 2.09445 -0.00014 0.00118 -0.00016 0.00100 2.09545 A54 2.09040 0.00000 -0.00095 -0.00119 -0.00287 2.08753 A55 2.08906 0.00080 -0.00589 0.00322 -0.00617 2.08290 A56 2.09185 0.00004 -0.00310 0.00147 0.00024 2.09209 A57 2.09332 -0.00082 0.00927 -0.00419 0.00616 2.09947 A58 2.09490 -0.00035 0.00075 -0.00100 -0.00286 2.09204 A59 2.09092 0.00014 0.00229 -0.00039 0.00276 2.09368 A60 2.09012 0.00023 -0.00192 0.00154 0.00087 2.09098 A61 2.09061 0.00073 0.00046 0.00181 0.00306 2.09367 A62 2.09210 -0.00066 0.00454 -0.00390 -0.00013 2.09197 A63 2.09529 -0.00012 -0.00271 0.00104 -0.00218 2.09311 A64 2.07061 0.00074 -0.01472 0.00480 -0.00785 2.06276 A65 2.10298 -0.00015 0.01828 -0.00488 0.00917 2.11215 A66 2.08310 -0.00057 0.00399 0.00009 0.00489 2.08799 D1 -3.12892 0.00049 0.06098 0.00139 0.06214 -3.06678 D2 -1.10839 0.00008 0.05718 -0.00306 0.05444 -1.05394 D3 1.01497 -0.00068 0.05045 -0.00747 0.04599 1.06097 D4 -1.07546 0.00031 0.05726 0.00214 0.05970 -1.01575 D5 0.94508 -0.00010 0.05346 -0.00231 0.05201 0.99709 D6 3.06844 -0.00086 0.04673 -0.00672 0.04356 3.11200 D7 1.04218 -0.00047 0.06624 -0.01109 0.05841 1.10059 D8 3.06272 -0.00088 0.06244 -0.01554 0.05071 3.11343 D9 -1.09711 -0.00164 0.05571 -0.01995 0.04226 -1.05485 D10 3.00439 -0.00025 0.04897 0.01730 0.06938 3.07377 D11 -0.38403 -0.00022 0.08223 0.01742 0.10033 -0.28370 D12 0.91858 -0.00092 0.06608 0.00807 0.07635 0.99493 D13 -2.46983 -0.00089 0.09934 0.00819 0.10729 -2.36254 D14 -1.17753 -0.00065 0.04579 0.02316 0.07113 -1.10640 D15 1.71723 -0.00061 0.07904 0.02328 0.10208 1.81931 D16 -0.01529 -0.00155 -0.13709 -0.01339 -0.14926 -0.16455 D17 -2.04926 0.00061 -0.16731 0.00900 -0.15792 -2.20718 D18 2.13721 -0.00010 -0.15132 -0.00995 -0.16183 1.97538 D19 -2.14653 -0.00099 -0.15727 -0.01108 -0.16608 -2.31261 D20 2.10269 0.00116 -0.18749 0.01131 -0.17474 1.92795 D21 0.00598 0.00045 -0.17150 -0.00764 -0.17865 -0.17267 D22 2.09673 -0.00186 -0.14239 -0.02050 -0.16131 1.93542 D23 0.06276 0.00030 -0.17262 0.00189 -0.16997 -0.10721 D24 -2.03395 -0.00041 -0.15662 -0.01706 -0.17388 -2.20783 D25 2.29110 0.00033 -0.07197 -0.02813 -0.09542 2.19567 D26 0.27506 -0.00007 -0.06901 -0.02852 -0.09420 0.18086 D27 -1.90332 0.00036 -0.06258 -0.02131 -0.07541 -1.97873 D28 -1.82239 -0.00027 -0.07127 -0.03498 -0.10566 -1.92805 D29 2.44476 -0.00067 -0.06832 -0.03536 -0.10444 2.34032 D30 0.26638 -0.00025 -0.06188 -0.02815 -0.08565 0.18073 D31 0.19238 -0.00012 -0.06023 -0.04199 -0.10107 0.09131 D32 -1.82366 -0.00052 -0.05728 -0.04238 -0.09985 -1.92351 D33 2.28115 -0.00010 -0.05084 -0.03517 -0.08106 2.20009 D34 -1.99480 0.00121 0.23435 0.04466 0.27874 -1.71606 D35 0.03192 0.00162 0.22823 0.04847 0.27628 0.30820 D36 2.17574 0.00112 0.23389 0.03926 0.26920 2.44494 D37 0.08980 0.00091 0.23766 0.05639 0.29541 0.38521 D38 2.11652 0.00132 0.23154 0.06019 0.29295 2.40947 D39 -2.02284 0.00082 0.23720 0.05098 0.28587 -1.73698 D40 2.12361 -0.00031 0.25235 0.04109 0.29641 2.42002 D41 -2.13286 0.00010 0.24622 0.04489 0.29395 -1.83891 D42 0.01097 -0.00040 0.25189 0.03568 0.28687 0.29783 D43 -0.84385 0.00128 0.01443 0.04580 0.06520 -0.77865 D44 1.18511 0.00044 0.03739 0.03530 0.07980 1.26491 D45 -3.00364 0.00114 0.02456 0.04161 0.07996 -2.92368 D46 -2.97108 0.00122 0.00777 0.04622 0.05246 -2.91861 D47 -0.94212 0.00038 0.03073 0.03573 0.06706 -0.87506 D48 1.15232 0.00108 0.01789 0.04203 0.06722 1.21955 D49 1.29653 0.00146 0.02113 0.04869 0.06820 1.36473 D50 -2.95770 0.00062 0.04409 0.03819 0.08280 -2.87490 D51 -0.86326 0.00132 0.03126 0.04450 0.08296 -0.78030 D52 -2.70683 -0.00029 0.13067 0.03958 0.16458 -2.54226 D53 -0.69852 0.00007 0.12858 0.03879 0.16690 -0.53163 D54 1.47758 -0.00108 0.13854 0.02526 0.15712 1.63470 D55 1.40932 0.00049 0.12518 0.03945 0.16478 1.57410 D56 -2.86556 0.00085 0.12310 0.03866 0.16710 -2.69846 D57 -0.68946 -0.00030 0.13306 0.02513 0.15732 -0.53214 D58 -0.61390 0.00033 0.11693 0.04520 0.16048 -0.45342 D59 1.39441 0.00068 0.11485 0.04440 0.16280 1.55721 D60 -2.71268 -0.00047 0.12481 0.03088 0.15302 -2.55966 D61 1.90648 0.00052 -0.35124 -0.05297 -0.40275 1.50372 D62 -2.35168 0.00000 -0.33907 -0.05898 -0.39022 -2.74191 D63 -0.22404 0.00002 -0.33319 -0.05718 -0.38213 -0.60617 D64 -0.19617 -0.00011 -0.35588 -0.06589 -0.42279 -0.61896 D65 1.82885 -0.00063 -0.34371 -0.07190 -0.41025 1.41860 D66 -2.32669 -0.00061 -0.33784 -0.07010 -0.40216 -2.72885 D67 -2.20389 0.00002 -0.35493 -0.05966 -0.42075 -2.62464 D68 -0.17886 -0.00050 -0.34276 -0.06567 -0.40822 -0.58709 D69 1.94878 -0.00048 -0.33689 -0.06388 -0.40013 1.54865 D70 1.32822 0.00142 0.17659 0.04027 0.21440 1.54262 D71 -1.62104 0.00183 0.14398 0.04867 0.19618 -1.42486 D72 -0.78614 0.00005 0.18384 0.03471 0.22078 -0.56536 D73 2.54778 0.00046 0.15123 0.04311 0.20257 2.75035 D74 -2.84085 0.00044 0.18050 0.03819 0.21294 -2.62790 D75 0.49308 0.00085 0.14788 0.04659 0.19473 0.68780 D76 -2.73729 0.00071 -0.05357 0.00162 -0.04229 -2.77958 D77 0.27541 0.00028 -0.03415 -0.00559 -0.03408 0.24133 D78 0.21458 0.00020 -0.01918 -0.00789 -0.02358 0.19100 D79 -3.05591 -0.00022 0.00024 -0.01510 -0.01537 -3.07128 D80 2.71832 0.00032 0.03115 0.01318 0.03452 2.75285 D81 -0.27979 0.00027 0.02806 0.00956 0.03217 -0.24762 D82 -0.23113 0.00041 0.00198 0.02035 0.01866 -0.21247 D83 3.05394 0.00035 -0.00111 0.01672 0.01630 3.07025 D84 -0.00235 -0.00054 0.00984 -0.00883 0.00150 -0.00085 D85 3.00980 -0.00036 0.01937 -0.00745 0.00857 3.01837 D86 -3.01535 -0.00011 -0.00972 -0.00172 -0.00696 -3.02230 D87 -0.00320 0.00008 -0.00019 -0.00033 0.00012 -0.00308 D88 0.03550 -0.00068 0.02572 -0.01630 0.00982 0.04531 D89 -2.99689 -0.00014 0.00376 -0.00524 0.00177 -2.99512 D90 3.03349 -0.00055 0.02777 -0.01220 0.01169 3.04518 D91 0.00110 -0.00001 0.00581 -0.00114 0.00364 0.00474 D92 2.70379 0.00041 0.05295 0.01233 0.05838 2.76218 D93 -0.19384 0.00032 0.01778 0.01293 0.02722 -0.16662 D94 -0.30841 0.00023 0.04309 0.01109 0.05118 -0.25724 D95 3.07714 0.00014 0.00792 0.01169 0.02002 3.09716 D96 -2.71645 0.00029 -0.06659 -0.00057 -0.06221 -2.77866 D97 0.17657 0.00051 -0.03601 0.00020 -0.03258 0.14398 D98 0.31574 -0.00029 -0.04405 -0.01197 -0.05402 0.26171 D99 -3.07443 -0.00007 -0.01347 -0.01119 -0.02440 -3.09883 Item Value Threshold Converged? Maximum Force 0.004498 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.869735 0.001800 NO RMS Displacement 0.187783 0.001200 NO Predicted change in Energy=-3.249174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:36:08 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 -2.798468 -0.154990 0.546375 2 1 0 -3.087967 0.027229 1.613113 3 1 0 -3.597169 -0.794827 0.085095 4 6 0 -2.724588 1.181004 -0.198459 5 1 0 -2.511870 0.993744 -1.283153 6 1 0 -3.739521 1.656903 -0.153578 7 6 0 -1.690899 2.137509 0.385274 8 1 0 -1.300434 1.737654 1.361316 9 1 0 -2.203747 3.111562 0.602394 10 6 0 -0.490329 2.437458 -0.519373 11 1 0 -0.407053 3.551338 -0.629497 12 1 0 -0.691480 2.029462 -1.547013 13 6 0 0.824504 1.897996 0.018920 14 1 0 1.383409 2.718293 0.540206 15 1 0 0.613342 1.114817 0.802826 16 6 0 1.750093 1.298801 -1.028335 17 1 0 1.192362 0.634790 -1.740062 18 1 0 2.180301 2.137422 -1.640063 19 6 0 2.888300 0.517061 -0.398522 20 1 0 3.807691 0.638139 -1.037765 21 1 0 3.131495 0.980652 0.593947 22 6 0 2.659672 -0.986654 -0.224746 23 1 0 2.948762 -1.531018 -1.167719 24 1 0 3.327909 -1.373482 0.584881 25 6 0 1.247939 -1.224437 0.081856 26 6 0 0.356764 -1.400179 -0.984147 27 6 0 0.747633 -1.073030 1.387837 28 6 0 -1.008127 -1.198310 -0.790831 29 1 0 0.732232 -1.581486 -1.976549 30 6 0 -0.618501 -0.843806 1.575737 31 1 0 1.428446 -1.003869 2.217535 32 6 0 -1.485077 -0.821175 0.469392 33 1 0 -1.679159 -1.221473 -1.631701 34 1 0 -0.989715 -0.593015 2.552969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120243 0.000000 3 H 1.122539 1.808287 0.000000 4 C 1.531377 2.178310 2.178465 0.000000 5 H 2.179197 3.107152 2.499791 1.121105 0.000000 6 H 2.158349 2.490292 2.467429 1.121866 1.795229 7 C 2.551120 2.812947 3.510351 1.524518 2.183081 8 H 2.547614 2.486812 3.649273 2.184255 3.002366 9 H 3.320722 3.364002 4.179604 2.153994 2.852259 10 C 3.630993 4.135749 4.523881 2.583326 2.598904 11 H 4.564911 4.963461 5.438440 3.342939 3.376212 12 H 3.686937 4.442801 4.368456 2.583022 2.110960 13 C 4.197486 4.620460 5.177534 3.627310 3.693841 14 H 5.073843 5.327866 6.111897 4.447979 4.633779 15 H 3.649469 3.941967 4.678705 3.485503 3.759378 16 C 5.028183 5.656940 5.849462 4.552509 4.280458 17 H 4.666720 5.471210 5.321147 4.244689 3.749527 18 H 5.901170 6.541462 6.704730 5.201047 4.842712 19 C 5.803776 6.324744 6.634474 5.655560 5.492872 20 H 6.839582 7.412858 7.625362 6.608313 6.334313 21 H 6.037914 6.374122 6.977548 5.912847 5.947373 22 C 5.574727 6.118909 6.267444 5.804282 5.638001 23 H 6.153228 6.826658 6.705276 6.362501 6.017163 24 H 6.246495 6.647009 6.967161 6.616022 6.572392 25 C 4.211045 4.765658 4.864118 4.652493 4.573810 26 C 3.721355 4.544165 4.140449 4.095674 3.748244 27 C 3.758415 3.996642 4.544429 4.433206 4.693623 28 C 2.466162 3.406850 2.762821 2.993038 2.703465 29 H 4.567918 5.483389 4.859312 4.768916 4.199619 30 C 2.507252 2.618848 3.331198 3.418074 3.890333 31 H 4.623870 4.671882 5.463314 5.278104 5.636609 32 C 1.474694 2.144095 2.146930 2.447679 2.723903 33 H 2.671002 3.751375 2.609248 2.986470 2.392086 34 H 2.736763 2.381322 3.595823 3.705034 4.421605 6 7 8 9 10 6 H 0.000000 7 C 2.172140 0.000000 8 H 2.872380 1.124724 0.000000 9 H 2.246359 1.122022 1.810955 0.000000 10 C 3.361595 1.532881 2.164021 2.156056 0.000000 11 H 3.862735 2.162622 2.837413 2.222401 1.122405 12 H 3.372093 2.178129 2.985692 2.842154 1.123818 13 C 4.573642 2.553201 2.518550 3.314135 1.519725 14 H 5.277527 3.132521 2.973026 3.609185 2.170822 15 H 4.489541 2.555343 2.088630 3.458780 2.171561 16 C 5.570395 3.813417 3.899838 4.645237 2.564190 17 H 5.280636 3.884381 4.129030 4.811970 2.751571 18 H 6.122485 4.369003 4.613416 5.019705 2.911740 19 C 6.729580 4.920290 4.704505 5.801915 3.888144 20 H 7.666816 5.874321 5.749561 6.704127 4.688203 21 H 6.944564 4.963603 4.561129 5.745055 4.059479 22 C 6.924097 5.390732 5.061609 6.413453 4.661958 23 H 7.478265 6.115254 5.927554 7.157876 5.291172 24 H 7.725097 6.128242 5.630593 7.121457 5.506504 25 C 5.764746 4.475658 4.111594 5.566505 4.097868 26 C 5.178334 4.310856 4.253646 5.424863 3.957403 27 C 5.473850 4.154411 3.477819 5.180577 4.182526 28 C 4.002354 3.602373 3.651995 4.684611 3.682474 29 H 5.814375 5.027991 5.127355 6.107014 4.446338 30 C 4.357160 3.384595 2.678609 4.370966 3.895203 31 H 6.277719 4.791216 3.961798 5.721737 4.797404 32 C 3.407561 2.967027 2.716106 4.000075 3.547657 33 H 3.836011 3.918046 4.225875 4.903220 4.004793 34 H 4.466425 3.556167 2.636020 4.359187 4.344242 11 12 13 14 15 11 H 0.000000 12 H 1.799678 0.000000 13 C 2.161184 2.183492 0.000000 14 H 2.295196 3.022605 1.121161 0.000000 15 H 3.004895 2.839170 1.128037 1.798084 0.000000 16 C 3.144245 2.600802 1.520688 2.147029 2.163147 17 H 3.506813 2.351859 2.196594 3.094690 2.651786 18 H 3.116858 2.875316 2.155861 2.392911 3.077140 19 C 4.485481 4.052310 2.518034 2.826894 2.641209 20 H 5.139794 4.736840 3.406351 3.562888 3.717372 21 H 4.541648 4.505425 2.548408 2.465378 2.530361 22 C 5.491994 4.698465 3.427597 3.992571 3.107981 23 H 6.114043 5.106099 4.204607 4.839832 4.041989 24 H 6.299089 5.681593 4.158115 4.530530 3.688903 25 C 5.104219 4.123399 3.151641 3.971593 2.528758 26 C 5.022620 3.630161 3.478919 4.509929 3.095854 27 C 5.175685 4.506645 3.272131 3.936600 2.268688 28 C 4.790248 3.330254 3.688000 4.778167 3.243372 29 H 5.427559 3.905176 4.012132 5.024558 3.874159 30 C 4.921896 4.244121 3.467480 4.215272 2.439474 31 H 5.676668 5.278921 3.690457 4.082884 2.674812 32 C 4.635576 3.580757 3.595967 4.556431 2.874475 33 H 5.040078 3.398714 4.327119 5.442266 4.079306 34 H 5.257685 4.876083 3.989728 4.543973 2.923950 16 17 18 19 20 16 C 0.000000 17 H 1.121842 0.000000 18 H 1.123644 1.801091 0.000000 19 C 1.517662 2.165593 2.160615 0.000000 20 H 2.161081 2.707983 2.293253 1.126308 0.000000 21 H 2.154366 3.054088 2.689552 1.122077 1.799178 22 C 2.587739 2.660500 3.463058 1.530891 2.149162 23 H 3.076380 2.846619 3.777711 2.188595 2.336641 24 H 3.497581 3.741534 4.312057 2.175889 2.628648 25 C 2.802037 2.603689 3.890553 2.440156 3.357837 26 C 3.037731 2.326097 4.033625 3.229154 4.008304 27 C 3.531062 3.591404 4.639798 3.209662 4.263285 28 C 3.728237 3.017192 4.691948 4.275342 5.160002 29 H 3.198625 2.275857 4.005048 3.397455 3.907237 30 C 4.120946 4.057092 5.202152 4.248213 5.349553 31 H 3.992670 4.289931 5.031308 3.359785 4.353616 32 C 4.147748 3.764333 5.161211 4.655167 5.693374 33 H 4.298325 3.420978 5.116413 5.040329 5.823782 34 H 4.889914 4.969817 5.923328 4.998257 6.117533 21 22 23 24 25 21 H 0.000000 22 C 2.182468 0.000000 23 H 3.073328 1.126545 0.000000 24 H 2.362331 1.118782 1.800049 0.000000 25 C 2.944900 1.464082 2.132657 2.145117 0.000000 26 C 3.982194 2.459894 2.601782 3.360099 1.400514 27 C 3.245100 2.502754 3.403761 2.718977 1.406704 28 C 4.878725 3.717258 3.988698 4.552415 2.419112 29 H 4.350686 2.671641 2.360034 3.652634 2.151853 30 C 4.284277 3.742801 4.552381 4.103231 2.420776 31 H 3.078106 2.735132 3.748224 2.531824 2.154613 32 C 4.957301 4.205729 4.779429 4.845949 2.789656 33 H 5.739796 4.567288 4.661411 5.477872 3.391783 34 H 4.826859 4.603116 5.498633 4.808782 3.392961 26 27 28 29 30 26 C 0.000000 27 C 2.426131 0.000000 28 C 1.393216 2.800890 0.000000 29 H 1.076434 3.402625 2.140467 0.000000 30 C 2.795300 1.397916 2.424485 3.871354 0.000000 31 H 3.399460 1.075495 3.876205 4.290535 2.151166 32 C 2.416693 2.427337 1.399241 3.387796 1.405513 33 H 2.143886 3.876721 1.076049 2.462384 3.399307 34 H 3.869846 2.146235 3.398193 4.945574 1.075025 31 32 33 34 31 H 0.000000 32 C 3.402646 0.000000 33 H 4.951886 2.147673 0.000000 34 H 2.475645 2.153772 4.287395 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0607261 0.6561988 0.4991355 Leave Link 202 at Fri May 8 10:36:08 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 Fri May 8 10:36:09 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= 444.297833243 ECS= 5.717039664 EG= 0.599931151 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.614804058 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.6228333013 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:36:09 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:36:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:36:09 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 Fri May 8 10:36:09 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.138336286085178 DIIS: error= 2.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.138336286085178 IErMin= 1 ErrMin= 2.70D-02 ErrMax= 2.70D-02 EMaxC= 1.00D-01 BMatC= 3.17D-02 BMatP= 3.17D-02 IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-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=4.50D-03 MaxDP=5.72D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.191714220670747E-01 Delta-E= -0.119164864018 Rises=F Damp=F DIIS: error= 1.21D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.191714220670747E-01 IErMin= 2 ErrMin= 1.21D-02 ErrMax= 1.21D-02 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 3.17D-02 IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 Coeff-Com: -0.616D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.542D+00 0.154D+01 RMSDP=3.03D-03 MaxDP=4.39D-02 DE=-1.19D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.768468987268989E-02 Delta-E= -0.026856111940 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.768468987268989E-02 IErMin= 3 ErrMin= 1.97D-03 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 5.31D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: 0.188D+00-0.632D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.184D+00-0.620D+00 0.144D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.82D-04 MaxDP=9.31D-03 DE=-2.69D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.844631432767073E-02 Delta-E= -0.000761624455 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.844631432767073E-02 IErMin= 4 ErrMin= 1.80D-04 ErrMax= 1.80D-04 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: -0.753D-01 0.260D+00-0.670D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.752D-01 0.260D+00-0.669D+00 0.148D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.07D-05 MaxDP=1.03D-03 DE=-7.62D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.845835214477120E-02 Delta-E= -0.000012037817 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.845835214477120E-02 IErMin= 5 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 7.30D-08 BMatP= 2.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01-0.465D-01 0.129D+00-0.426D+00 0.133D+01 Coeff: 0.133D-01-0.465D-01 0.129D+00-0.426D+00 0.133D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.43D-04 DE=-1.20D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.845877892629687E-02 Delta-E= -0.000000426782 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.845877892629687E-02 IErMin= 6 ErrMin= 4.79D-06 ErrMax= 4.79D-06 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 7.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.559D-02-0.173D-01 0.837D-01-0.446D+00 0.138D+01 Coeff: -0.158D-02 0.559D-02-0.173D-01 0.837D-01-0.446D+00 0.138D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=4.16D-05 DE=-4.27D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.845880137364929E-02 Delta-E= -0.000000022447 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.845880137364929E-02 IErMin= 7 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.588D-03 0.247D-02-0.199D-01 0.142D+00-0.595D+00 Coeff-Com: 0.147D+01 Coeff: 0.159D-03-0.588D-03 0.247D-02-0.199D-01 0.142D+00-0.595D+00 Coeff: 0.147D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.27D-05 DE=-2.24D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.845880414021849E-02 Delta-E= -0.000000002767 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.845880414021849E-02 IErMin= 8 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D-04-0.272D-03 0.461D-03 0.272D-02-0.362D-01 0.212D+00 Coeff-Com: -0.952D+00 0.177D+01 Coeff: 0.798D-04-0.272D-03 0.461D-03 0.272D-02-0.362D-01 0.212D+00 Coeff: -0.952D+00 0.177D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=1.67D-05 DE=-2.77D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.845880504903107E-02 Delta-E= -0.000000000909 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.845880504903107E-02 IErMin= 9 ErrMin= 5.92D-07 ErrMax= 5.92D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 6.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-04 0.154D-03-0.429D-03 0.135D-02-0.471D-02 0.846D-02 Coeff-Com: 0.857D-01-0.681D+00 0.159D+01 Coeff: -0.435D-04 0.154D-03-0.429D-03 0.135D-02-0.471D-02 0.846D-02 Coeff: 0.857D-01-0.681D+00 0.159D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=9.06D-06 DE=-9.09D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.845880523343112E-02 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.845880523343112E-02 IErMin=10 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-05-0.163D-04 0.593D-04-0.391D-03 0.272D-02-0.113D-01 Coeff-Com: 0.544D-01-0.328D-01-0.381D+00 0.137D+01 Coeff: 0.447D-05-0.163D-04 0.593D-04-0.391D-03 0.272D-02-0.113D-01 Coeff: 0.544D-01-0.328D-01-0.381D+00 0.137D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.56D-06 DE=-1.84D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.845880524843778E-02 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.845880524843778E-02 IErMin=11 ErrMin= 2.94D-08 ErrMax= 2.94D-08 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-06-0.189D-05 0.561D-05 0.992D-05-0.152D-03 0.508D-03 Coeff-Com: -0.488D-02 0.146D-01-0.927D-03-0.258D+00 0.125D+01 Coeff: 0.425D-06-0.189D-05 0.561D-05 0.992D-05-0.152D-03 0.508D-03 Coeff: -0.488D-02 0.146D-01-0.927D-03-0.258D+00 0.125D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=4.94D-07 DE=-1.50D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.845880525253051E-02 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.49D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.845880525253051E-02 IErMin=12 ErrMin= 6.49D-09 ErrMax= 6.49D-09 EMaxC= 1.00D-01 BMatC= 6.97D-15 BMatP= 1.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-08 0.115D-06-0.165D-06-0.107D-04 0.980D-04-0.420D-03 Coeff-Com: 0.177D-02-0.433D-02 0.571D-02 0.415D-01-0.335D+00 0.129D+01 Coeff: -0.193D-08 0.115D-06-0.165D-06-0.107D-04 0.980D-04-0.420D-03 Coeff: 0.177D-02-0.433D-02 0.571D-02 0.415D-01-0.335D+00 0.129D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=4.27D-08 DE=-4.09D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.70D-09 MaxDP=4.27D-08 DE=-4.09D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.845880525253E-02 A.U. after 13 cycles Convg = 0.3703D-08 -V/T = 0.9999 KE=-1.241910010915D+02 PE=-8.775587114483D+02 EE= 4.751184204332D+02 Leave Link 502 at Fri May 8 10:36:09 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 Fri May 8 10:36:09 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 Fri May 8 10:36:09 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 Fri May 8 10:36:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.07085702D-02 2.38796106D-01-5.85916447D-02 Cartesian Forces: Max 0.019042005 RMS 0.006389408 Leave Link 716 at Fri May 8 10:36:10 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 Fri May 8 10:36:10 2009, MaxMem= 157286400 cpu: 0.0 (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 203.3345274689 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:36:10 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 6.430D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:36:10 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:36:10 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= -231.076098712163 Leave Link 401 at Fri May 8 10:36:11 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:36:13 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000827 CU -0.002838 UV -0.000802 TOTAL -230.762616 ITN= 1 MaxIt= 64 E= -230.7581499883 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7622247047 DE=-4.07D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7640501429 DE=-1.83D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7645442303 DE=-4.94D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7646013028 DE=-5.71D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7646138609 DE=-1.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7646175397 DE=-3.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7646190395 DE=-1.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7646195497 DE=-5.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7646199112 DE=-3.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7646200120 DE=-1.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7646200581 DE=-4.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7646200821 DE=-2.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7646200950 DE=-1.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7646201022 DE=-7.16D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7646201062 ( 1) 0.9363790 ( 3)-0.1584151 ( 31)-0.1492342 ( 17)-0.1394508 ( 13) 0.1176389 ( 36) 0.1138969 ( 64)-0.1130162 ( 60)-0.0422151 ( 29)-0.0413702 ( 101)-0.0400475 ( 67) 0.0344788 ( 69)-0.0343524 ( 42)-0.0342924 ( 40)-0.0332666 ( 11)-0.0322628 ( 14)-0.0317633 ( 78) 0.0317243 ( 105) 0.0273135 ( 142)-0.0265229 ( 135) 0.0149171 ( 171) 0.0146330 ( 57) 0.0139510 ( 53) 0.0136756 ( 160)-0.0128120 ( 50)-0.0114776 ( 51)-0.0112292 ( 91) 0.0111389 ( 84) 0.0108624 ( 145) 0.0106994 ( 116)-0.0103523 ( 163) 0.0101252 ( 98) 0.0095768 ( 133) 0.0088961 ( 110) 0.0078722 ( 131) 0.0077358 ( 146) 0.0072007 ( 122) 0.0071795 ( 55) 0.0069638 ( 46) 0.0067576 ( 126)-0.0064375 ( 93) 0.0064357 ( 121)-0.0059584 ( 82) 0.0059536 ( 175)-0.0050874 ( 128) 0.0042012 ( 119) 0.0038537 ( 158) 0.0017854 ( 162) 0.0017590 ( 45) 0.0016514 ( 70) 0.0015638 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195746D+01 2 0.597530D-06 0.189647D+01 3 -0.397392D-07 0.310984D-08 0.189058D+01 4 -0.123275D-05 0.116454D-05 0.362404D-06 0.110726D+00 5 0.668443D-06 0.247678D-06 -0.433363D-07 0.404059D-08 0.104709D+00 6 -0.259082D-06 -0.435638D-06 0.171032D-05 -0.312310D-07 0.762395D-06 6 6 0.400553D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:36:41 2009, MaxMem= 157286400 cpu: 27.4 (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 Fri May 8 10:36:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435261 TIMES. Leave Link 702 at Fri May 8 10:36:44 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= 877543 KCalc= 0 KAssym= 607316 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:36:51 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.09005279D-02 1.81979433D-01-3.68565939D-02 Cartesian Forces: Max 0.017786354 RMS 0.003635134 Leave Link 716 at Fri May 8 10:36:52 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:36:52 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= 85.991679024 ECS= 2.334599289 EG= 0.203299723 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.529578035 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 119.8139998700 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:36:52 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 Fri May 8 10:36:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:36:52 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. Leave Link 401 at Fri May 8 10:36:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.578672129480111E-01 DIIS: error= 5.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.578672129480111E-01 IErMin= 1 ErrMin= 5.85D-03 ErrMax= 5.85D-03 EMaxC= 1.00D-01 BMatC= 2.50D-03 BMatP= 2.50D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.95D-03 MaxDP=1.40D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.495249409465117E-01 Delta-E= -0.008342272001 Rises=F Damp=F DIIS: error= 2.38D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.495249409465117E-01 IErMin= 2 ErrMin= 2.38D-03 ErrMax= 2.38D-03 EMaxC= 1.00D-01 BMatC= 3.59D-04 BMatP= 2.50D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 Coeff-Com: -0.532D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.519D+00 0.152D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.94D-03 MaxDP=1.03D-02 DE=-8.34D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.477921960230816E-01 Delta-E= -0.001732744923 Rises=F Damp=F DIIS: error= 5.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.477921960230816E-01 IErMin= 3 ErrMin= 5.26D-04 ErrMax= 5.26D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 3.59D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 Coeff-Com: 0.203D+00-0.683D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.202D+00-0.679D+00 0.148D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.37D-04 MaxDP=2.70D-03 DE=-1.73D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.477252969733257E-01 Delta-E= -0.000066899050 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.477252969733257E-01 IErMin= 4 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.106D+00 0.366D+00-0.912D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.106D+00 0.366D+00-0.911D+00 0.165D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=5.64D-04 DE=-6.69D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.477222052327164E-01 Delta-E= -0.000003091741 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.477222052327164E-01 IErMin= 5 ErrMin= 8.11D-06 ErrMax= 8.11D-06 EMaxC= 1.00D-01 BMatC= 6.45D-09 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01-0.662D-01 0.170D+00-0.385D+00 0.126D+01 Coeff: 0.192D-01-0.662D-01 0.170D+00-0.385D+00 0.126D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=5.47D-05 DE=-3.09D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.477221673946531E-01 Delta-E= -0.000000037838 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.477221673946531E-01 IErMin= 6 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 6.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.843D-02-0.222D-01 0.612D-01-0.336D+00 0.129D+01 Coeff: -0.244D-02 0.843D-02-0.222D-01 0.612D-01-0.336D+00 0.129D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.43D-05 DE=-3.78D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.477221647985147E-01 Delta-E= -0.000000002596 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.477221647985147E-01 IErMin= 7 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 6.14D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-03 0.162D-02-0.387D-02 0.318D-02 0.607D-01-0.698D+00 Coeff-Com: 0.164D+01 Coeff: -0.472D-03 0.162D-02-0.387D-02 0.318D-02 0.607D-01-0.698D+00 Coeff: 0.164D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.23D-05 DE=-2.60D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.477221640733489E-01 Delta-E= -0.000000000725 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.477221640733489E-01 IErMin= 8 ErrMin= 5.92D-07 ErrMax= 5.92D-07 EMaxC= 1.00D-01 BMatC= 9.67D-12 BMatP= 6.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-03-0.228D-02 0.569D-02-0.976D-02-0.808D-02 0.393D+00 Coeff-Com: -0.127D+01 0.189D+01 Coeff: 0.661D-03-0.228D-02 0.569D-02-0.976D-02-0.808D-02 0.393D+00 Coeff: -0.127D+01 0.189D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=9.00D-07 MaxDP=7.51D-06 DE=-7.25D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.477221639203265E-01 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.477221639203265E-01 IErMin= 9 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 9.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-03 0.138D-02-0.346D-02 0.637D-02-0.298D-02-0.168D+00 Coeff-Com: 0.639D+00-0.136D+01 0.189D+01 Coeff: -0.399D-03 0.138D-02-0.346D-02 0.637D-02-0.298D-02-0.168D+00 Coeff: 0.639D+00-0.136D+01 0.189D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=3.38D-06 DE=-1.53D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.477221638986123E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.477221638986123E-01 IErMin=10 ErrMin= 3.64D-08 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 7.81D-14 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-04-0.241D-03 0.598D-03-0.106D-02 0.319D-03 0.314D-01 Coeff-Com: -0.122D+00 0.300D+00-0.614D+00 0.141D+01 Coeff: 0.699D-04-0.241D-03 0.598D-03-0.106D-02 0.319D-03 0.314D-01 Coeff: -0.122D+00 0.300D+00-0.614D+00 0.141D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=6.84D-08 MaxDP=5.47D-07 DE=-2.17D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.477221638977738E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.10D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.477221638977738E-01 IErMin=11 ErrMin= 8.10D-09 ErrMax= 8.10D-09 EMaxC= 1.00D-01 BMatC= 6.02D-15 BMatP= 7.81D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.473D-04-0.115D-03 0.187D-03 0.473D-04-0.723D-02 Coeff-Com: 0.282D-01-0.755D-01 0.182D+00-0.619D+00 0.149D+01 Coeff: -0.137D-04 0.473D-04-0.115D-03 0.187D-03 0.473D-04-0.723D-02 Coeff: 0.282D-01-0.755D-01 0.182D+00-0.619D+00 0.149D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=9.06D-08 DE=-8.38D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.477221638977881E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.54D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.477221638977738E-01 IErMin=12 ErrMin= 1.54D-09 ErrMax= 1.54D-09 EMaxC= 1.00D-01 BMatC= 2.60D-16 BMatP= 6.02D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-05-0.130D-04 0.318D-04-0.516D-04-0.874D-05 0.204D-02 Coeff-Com: -0.826D-02 0.235D-01-0.575D-01 0.196D+00-0.604D+00 0.145D+01 Coeff: 0.377D-05-0.130D-04 0.318D-04-0.516D-04-0.874D-05 0.204D-02 Coeff: -0.826D-02 0.235D-01-0.575D-01 0.196D+00-0.604D+00 0.145D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.65D-09 MaxDP=1.30D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.65D-09 MaxDP=1.30D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.477221638978E-01 A.U. after 13 cycles Convg = 0.2652D-08 -V/T = 1.0010 KE=-4.959014436670D+01 PE=-1.691226929097D+02 EE= 9.894655957029D+01 Leave Link 502 at Fri May 8 10:36:52 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 Fri May 8 10:36:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:36:53 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 Fri May 8 10:36:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.89756741D-02 2.11109036D-01-3.83491266D-02 Cartesian Forces: Max 0.035773521 RMS 0.008373755 Leave Link 716 at Fri May 8 10:36:53 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.047722163898 ONIOM: gridpoint 2 method: high system: model energy: -230.764620106197 ONIOM: gridpoint 3 method: low system: real energy: -0.008458805253 ONIOM: extrapolated energy = -230.820801075347 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.26334240D-02 2.09666503D-01-5.70991119D-02 ONIOM: Dipole moment (Debye): X= 0.0829 Y= 0.5329 Z= -0.1451 Tot= 0.5585 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:36:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.26334240D-02 2.09666503D-01-5.70991119D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001804653 -0.000221270 -0.000269834 2 1 -0.000881962 0.000365481 0.000914954 3 1 0.000071324 0.000663376 -0.000391936 4 6 0.001221758 0.001527203 0.003307648 5 1 0.000564795 -0.001263075 0.000342309 6 1 0.000010630 0.000426147 0.001046541 7 6 0.005379864 0.000782421 -0.002737026 8 1 -0.003920749 0.000243120 -0.000133339 9 1 -0.000302366 -0.000193198 0.001197625 10 6 -0.004630208 -0.003810840 -0.002120411 11 1 0.000683522 -0.000245170 -0.000579347 12 1 0.002190566 -0.000007976 0.001388629 13 6 -0.000881497 -0.001416677 0.001127025 14 1 -0.000786488 0.001757139 0.000593042 15 1 0.000820564 0.003974374 -0.002732092 16 6 -0.001283387 0.003114901 -0.001461762 17 1 -0.001494439 0.003019042 0.000487979 18 1 -0.000002502 -0.000385269 -0.000056190 19 6 0.009995456 0.001439849 -0.001751992 20 1 -0.001413922 0.000188953 0.000559383 21 1 -0.000341320 -0.002127571 0.001240444 22 6 0.003051793 0.002021159 -0.001769405 23 1 0.000154352 0.002260566 0.000903727 24 1 0.001326896 0.000250542 0.001908601 25 6 -0.004879504 -0.009341149 0.004168119 26 6 -0.006140181 -0.001657151 -0.001580400 27 6 -0.001438551 0.000963106 -0.003144235 28 6 0.003093697 -0.001930007 -0.002331562 29 1 0.000191915 -0.000385013 0.000146648 30 6 0.000079163 -0.002100170 -0.001263687 31 1 -0.000445629 0.000584570 0.000337429 32 6 -0.001921330 0.002027270 0.001985997 33 1 0.000185129 -0.000218714 0.000005131 34 1 -0.000062041 -0.000305970 0.000661987 ------------------------------------------------------------------- Cartesian Forces: Max 0.009995456 RMS 0.002315637 Leave Link 716 at Fri May 8 10:36:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010166009 RMS 0.001700170 Search for a local minimum. Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17002D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.91D-03 DEPred=-3.25D-03 R= 8.96D-01 SS= 1.41D+00 RLast= 1.79D+00 DXNew= 5.0454D+00 5.3552D+00 Trust test= 8.96D-01 RLast= 1.79D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00273 0.00400 0.00493 0.00946 Eigenvalues --- 0.01229 0.01703 0.01799 0.01885 0.01958 Eigenvalues --- 0.02031 0.02071 0.02501 0.02517 0.02775 Eigenvalues --- 0.02929 0.03181 0.03446 0.03498 0.03888 Eigenvalues --- 0.04165 0.04562 0.04675 0.04765 0.04845 Eigenvalues --- 0.04971 0.05362 0.05458 0.06033 0.06305 Eigenvalues --- 0.07295 0.07598 0.08240 0.08438 0.08590 Eigenvalues --- 0.08715 0.08739 0.08851 0.08974 0.09516 Eigenvalues --- 0.09933 0.10242 0.11430 0.12618 0.12789 Eigenvalues --- 0.13225 0.13609 0.13928 0.15833 0.15846 Eigenvalues --- 0.15877 0.15941 0.16491 0.20848 0.22025 Eigenvalues --- 0.22468 0.22623 0.23203 0.23636 0.24471 Eigenvalues --- 0.26292 0.27669 0.27707 0.28475 0.29216 Eigenvalues --- 0.29945 0.30871 0.31101 0.36150 0.36802 Eigenvalues --- 0.37134 0.37183 0.37206 0.37215 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37254 0.37276 0.37324 0.37386 Eigenvalues --- 0.37784 0.37917 0.40617 0.41256 0.42149 Eigenvalues --- 0.45020 0.47278 0.48591 0.53642 0.57471 Eigenvalues --- 0.643301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35031740D-03 EMin= 7.94383311D-04 Quartic linear search produced a step of 0.02986. Iteration 1 RMS(Cart)= 0.03852517 RMS(Int)= 0.00090482 Iteration 2 RMS(Cart)= 0.00125829 RMS(Int)= 0.00019808 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00019808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11695 0.00116 0.00007 0.00392 0.00399 2.12094 R2 2.12129 -0.00027 0.00008 0.00324 0.00333 2.12462 R3 2.89388 0.00124 -0.00027 -0.00375 -0.00399 2.88989 R4 2.78677 -0.00090 -0.00011 -0.00091 -0.00091 2.78586 R5 2.11858 -0.00001 -0.00002 0.00144 0.00142 2.12000 R6 2.12002 0.00021 0.00009 0.00400 0.00409 2.12411 R7 2.88092 -0.00081 0.00016 -0.00241 -0.00222 2.87870 R8 2.12542 -0.00156 0.00010 0.00016 0.00025 2.12567 R9 2.12031 0.00020 -0.00002 0.00066 0.00064 2.12096 R10 2.89673 0.00008 0.00053 -0.00435 -0.00392 2.89281 R11 2.12104 -0.00014 -0.00002 0.00028 0.00026 2.12129 R12 2.12371 -0.00166 0.00013 0.00119 0.00132 2.12503 R13 2.87186 -0.00156 -0.00001 -0.00215 -0.00222 2.86964 R14 2.11869 0.00117 0.00008 0.00525 0.00533 2.12402 R15 2.13168 -0.00481 0.00027 -0.00153 -0.00125 2.13043 R16 2.87368 0.00037 0.00040 0.00342 0.00368 2.87737 R17 2.11997 -0.00135 0.00001 0.00001 0.00002 2.12000 R18 2.12338 -0.00026 0.00003 0.00286 0.00289 2.12627 R19 2.86797 0.00640 0.00010 0.00807 0.00811 2.87607 R20 2.12841 -0.00145 0.00012 0.00117 0.00129 2.12970 R21 2.12042 0.00014 0.00011 0.00348 0.00358 2.12400 R22 2.89297 0.00579 -0.00017 0.00000 -0.00022 2.89274 R23 2.12886 -0.00181 0.00017 0.00091 0.00108 2.12994 R24 2.11419 0.00209 -0.00009 0.00341 0.00332 2.11751 R25 2.76671 0.01017 -0.00021 0.01132 0.01119 2.77790 R26 2.64659 0.00386 -0.00003 0.00503 0.00497 2.65156 R27 2.65829 -0.00179 -0.00002 -0.00268 -0.00261 2.65567 R28 2.63280 -0.00210 0.00003 -0.00163 -0.00159 2.63121 R29 2.03416 0.00000 0.00003 0.00039 0.00042 2.03458 R30 2.64168 -0.00159 0.00008 0.00133 0.00151 2.64318 R31 2.03239 0.00002 -0.00002 -0.00039 -0.00041 2.03198 R32 2.64418 0.00296 -0.00016 0.00411 0.00399 2.64818 R33 2.03344 -0.00011 0.00002 0.00021 0.00023 2.03367 R34 2.65603 -0.00198 0.00013 0.00055 0.00069 2.65672 R35 2.03150 0.00055 -0.00001 0.00113 0.00112 2.03262 A1 1.87564 -0.00003 -0.00004 -0.00122 -0.00137 1.87426 A2 1.91103 0.00003 -0.00011 -0.00584 -0.00581 1.90523 A3 1.93195 0.00091 -0.00001 0.00490 0.00517 1.93712 A4 1.90893 -0.00048 0.00008 -0.00203 -0.00172 1.90721 A5 1.93344 0.00007 -0.00023 -0.00273 -0.00279 1.93064 A6 1.90260 -0.00052 0.00031 0.00663 0.00622 1.90882 A7 1.91136 -0.00289 0.00028 -0.00911 -0.00892 1.90244 A8 1.88281 -0.00126 -0.00023 -0.00273 -0.00264 1.88017 A9 1.97560 0.00570 -0.00006 0.01528 0.01484 1.99044 A10 1.85586 0.00145 -0.00022 0.00320 0.00291 1.85876 A11 1.92475 -0.00085 0.00025 0.00070 0.00114 1.92589 A12 1.90916 -0.00241 -0.00004 -0.00814 -0.00812 1.90104 A13 1.92263 -0.00277 -0.00003 -0.00003 0.00001 1.92264 A14 1.88478 -0.00112 0.00019 0.00152 0.00180 1.88658 A15 2.01291 0.00317 -0.00022 -0.01032 -0.01070 2.00221 A16 1.87484 -0.00026 0.00014 -0.00956 -0.00948 1.86536 A17 1.88579 0.00154 -0.00014 0.01084 0.01057 1.89636 A18 1.87792 -0.00072 0.00009 0.00736 0.00767 1.88559 A19 1.88620 0.00042 0.00029 0.00663 0.00730 1.89350 A20 1.90544 0.00251 -0.00011 0.00594 0.00594 1.91138 A21 1.98135 -0.00201 -0.00031 0.00189 0.00068 1.98204 A22 1.85860 -0.00029 -0.00011 -0.00188 -0.00216 1.85644 A23 1.89952 0.00013 0.00047 0.00210 0.00281 1.90234 A24 1.92824 -0.00065 -0.00019 -0.01448 -0.01442 1.91382 A25 1.91375 0.00083 0.00010 -0.01094 -0.01078 1.90296 A26 1.90778 -0.00180 0.00008 0.00957 0.00951 1.91729 A27 2.00705 -0.00050 0.00050 -0.00495 -0.00425 2.00279 A28 1.85270 -0.00016 -0.00014 0.00141 0.00132 1.85401 A29 1.88081 0.00036 -0.00010 0.00628 0.00620 1.88701 A30 1.89542 0.00132 -0.00048 -0.00092 -0.00160 1.89382 A31 1.94715 -0.00176 0.00066 -0.01163 -0.01096 1.93620 A32 1.89008 -0.00055 0.00022 0.00480 0.00531 1.89538 A33 1.95374 0.00141 -0.00111 0.00250 0.00088 1.95462 A34 1.86159 -0.00012 -0.00005 -0.00347 -0.00361 1.85798 A35 1.90843 -0.00004 -0.00009 0.00935 0.00933 1.91775 A36 1.89993 0.00105 0.00044 -0.00176 -0.00107 1.89886 A37 1.89789 0.00052 0.00093 0.00973 0.01087 1.90876 A38 1.89314 0.00108 0.00000 -0.00125 -0.00102 1.89212 A39 2.02757 -0.00109 -0.00122 0.00328 0.00107 2.02864 A40 1.85528 0.00021 -0.00036 0.00042 -0.00005 1.85523 A41 1.86703 0.00056 0.00024 0.00593 0.00653 1.87356 A42 1.91536 -0.00118 0.00047 -0.01788 -0.01729 1.89807 A43 1.91909 -0.00197 0.00064 -0.00842 -0.00756 1.91154 A44 1.90982 -0.00253 0.00031 -0.00869 -0.00813 1.90169 A45 1.90424 0.00483 -0.00140 0.01743 0.01503 1.91927 A46 1.86021 0.00121 -0.00013 -0.00147 -0.00180 1.85841 A47 1.92224 -0.00120 -0.00011 -0.00139 -0.00116 1.92108 A48 1.94790 -0.00054 0.00075 0.00168 0.00276 1.95066 A49 2.06525 0.00250 -0.00051 0.00291 0.00224 2.06749 A50 2.11751 -0.00187 0.00040 -0.00429 -0.00391 2.11360 A51 2.08730 -0.00093 0.00020 -0.00243 -0.00235 2.08495 A52 2.09392 -0.00049 0.00008 0.00131 0.00133 2.09525 A53 2.09545 0.00005 0.00003 -0.00190 -0.00186 2.09360 A54 2.08753 0.00026 -0.00009 -0.00051 -0.00060 2.08693 A55 2.08290 0.00117 -0.00018 0.00448 0.00424 2.08714 A56 2.09209 0.00014 0.00001 0.00031 0.00034 2.09243 A57 2.09947 -0.00149 0.00018 -0.00450 -0.00431 2.09517 A58 2.09204 -0.00031 -0.00009 0.00197 0.00191 2.09395 A59 2.09368 -0.00021 0.00008 -0.00144 -0.00139 2.09230 A60 2.09098 0.00039 0.00003 -0.00018 -0.00017 2.09081 A61 2.09367 0.00011 0.00009 0.00054 0.00043 2.09410 A62 2.09197 -0.00043 0.00000 -0.00168 -0.00173 2.09024 A63 2.09311 0.00017 -0.00007 -0.00111 -0.00122 2.09189 A64 2.06276 0.00117 -0.00023 0.00329 0.00283 2.06559 A65 2.11215 -0.00115 0.00027 -0.00144 -0.00094 2.11122 A66 2.08799 -0.00012 0.00015 -0.00303 -0.00293 2.08506 D1 -3.06678 0.00057 0.00186 0.03327 0.03496 -3.03182 D2 -1.05394 0.00009 0.00163 0.03079 0.03233 -1.02161 D3 1.06097 -0.00020 0.00137 0.02835 0.02968 1.09065 D4 -1.01575 0.00028 0.00178 0.02722 0.02897 -0.98679 D5 0.99709 -0.00020 0.00155 0.02474 0.02634 1.02343 D6 3.11200 -0.00049 0.00130 0.02230 0.02369 3.13569 D7 1.10059 -0.00025 0.00174 0.02673 0.02834 1.12893 D8 3.11343 -0.00073 0.00151 0.02426 0.02571 3.13914 D9 -1.05485 -0.00102 0.00126 0.02182 0.02306 -1.03179 D10 3.07377 0.00030 0.00207 0.00381 0.00597 3.07974 D11 -0.28370 -0.00022 0.00300 -0.00271 0.00025 -0.28345 D12 0.99493 -0.00030 0.00228 0.00393 0.00616 1.00109 D13 -2.36254 -0.00082 0.00320 -0.00259 0.00044 -2.36210 D14 -1.10640 0.00058 0.00212 0.00388 0.00604 -1.10037 D15 1.81931 0.00006 0.00305 -0.00264 0.00032 1.81963 D16 -0.16455 -0.00196 -0.00446 -0.03044 -0.03505 -0.19960 D17 -2.20718 0.00052 -0.00472 -0.01983 -0.02473 -2.23191 D18 1.97538 0.00021 -0.00483 -0.02367 -0.02890 1.94648 D19 -2.31261 -0.00165 -0.00496 -0.03008 -0.03501 -2.34762 D20 1.92795 0.00083 -0.00522 -0.01947 -0.02469 1.90326 D21 -0.17267 0.00052 -0.00534 -0.02331 -0.02886 -0.20154 D22 1.93542 -0.00150 -0.00482 -0.02956 -0.03441 1.90101 D23 -0.10721 0.00098 -0.00508 -0.01896 -0.02409 -0.13130 D24 -2.20783 0.00068 -0.00519 -0.02279 -0.02826 -2.23610 D25 2.19567 0.00047 -0.00285 -0.06714 -0.06984 2.12583 D26 0.18086 -0.00074 -0.00281 -0.07163 -0.07445 0.10641 D27 -1.97873 -0.00036 -0.00225 -0.05863 -0.06066 -2.03939 D28 -1.92805 0.00028 -0.00316 -0.06597 -0.06916 -1.99721 D29 2.34032 -0.00092 -0.00312 -0.07045 -0.07376 2.26655 D30 0.18073 -0.00055 -0.00256 -0.05745 -0.05998 0.12075 D31 0.09131 0.00039 -0.00302 -0.06783 -0.07082 0.02049 D32 -1.92351 -0.00081 -0.00298 -0.07232 -0.07542 -1.99893 D33 2.20009 -0.00044 -0.00242 -0.05931 -0.06164 2.13845 D34 -1.71606 0.00175 0.00832 0.03214 0.04035 -1.67571 D35 0.30820 0.00100 0.00825 0.03311 0.04119 0.34939 D36 2.44494 0.00098 0.00804 0.03580 0.04341 2.48836 D37 0.38521 0.00106 0.00882 0.04328 0.05210 0.43731 D38 2.40947 0.00031 0.00875 0.04424 0.05293 2.46240 D39 -1.73698 0.00030 0.00854 0.04693 0.05516 -1.68181 D40 2.42002 0.00042 0.00885 0.03401 0.04300 2.46302 D41 -1.83891 -0.00033 0.00878 0.03498 0.04383 -1.79507 D42 0.29783 -0.00035 0.00857 0.03766 0.04606 0.34389 D43 -0.77865 0.00299 0.00195 0.06686 0.06892 -0.70973 D44 1.26491 0.00150 0.00238 0.05890 0.06149 1.32640 D45 -2.92368 0.00331 0.00239 0.06140 0.06420 -2.85948 D46 -2.91861 0.00197 0.00157 0.07962 0.08107 -2.83754 D47 -0.87506 0.00048 0.00200 0.07167 0.07364 -0.80142 D48 1.21955 0.00229 0.00201 0.07417 0.07635 1.29589 D49 1.36473 0.00130 0.00204 0.07519 0.07712 1.44185 D50 -2.87490 -0.00019 0.00247 0.06724 0.06969 -2.80521 D51 -0.78030 0.00162 0.00248 0.06974 0.07240 -0.70789 D52 -2.54226 -0.00050 0.00491 0.02003 0.02467 -2.51759 D53 -0.53163 0.00060 0.00498 0.02501 0.02984 -0.50178 D54 1.63470 -0.00089 0.00469 0.00252 0.00680 1.64150 D55 1.57410 0.00081 0.00492 0.02645 0.03137 1.60547 D56 -2.69846 0.00191 0.00499 0.03142 0.03655 -2.66191 D57 -0.53214 0.00041 0.00470 0.00893 0.01351 -0.51863 D58 -0.45342 0.00038 0.00479 0.02640 0.03112 -0.42230 D59 1.55721 0.00148 0.00486 0.03138 0.03630 1.59350 D60 -2.55966 -0.00001 0.00457 0.00889 0.01325 -2.54640 D61 1.50372 0.00132 -0.01203 -0.01450 -0.02658 1.47714 D62 -2.74191 0.00017 -0.01165 -0.02622 -0.03770 -2.77960 D63 -0.60617 0.00098 -0.01141 -0.01855 -0.02989 -0.63606 D64 -0.61896 0.00094 -0.01263 -0.03380 -0.04652 -0.66548 D65 1.41860 -0.00021 -0.01225 -0.04552 -0.05764 1.36096 D66 -2.72885 0.00060 -0.01201 -0.03785 -0.04983 -2.77868 D67 -2.62464 0.00098 -0.01257 -0.02848 -0.04124 -2.66588 D68 -0.58709 -0.00017 -0.01219 -0.04019 -0.05235 -0.63944 D69 1.54865 0.00064 -0.01195 -0.03252 -0.04455 1.50410 D70 1.54262 -0.00032 0.00640 0.00017 0.00646 1.54908 D71 -1.42486 0.00172 0.00586 0.02543 0.03135 -1.39352 D72 -0.56536 -0.00020 0.00659 0.00038 0.00697 -0.55839 D73 2.75035 0.00184 0.00605 0.02564 0.03185 2.78220 D74 -2.62790 -0.00060 0.00636 0.00204 0.00823 -2.61968 D75 0.68780 0.00144 0.00582 0.02731 0.03311 0.72092 D76 -2.77958 0.00392 -0.00126 0.02111 0.02013 -2.75944 D77 0.24133 0.00219 -0.00102 0.01057 0.00972 0.25105 D78 0.19100 0.00182 -0.00070 -0.00391 -0.00450 0.18650 D79 -3.07128 0.00009 -0.00046 -0.01444 -0.01492 -3.08620 D80 2.75285 -0.00324 0.00103 0.00066 0.00148 2.75432 D81 -0.24762 -0.00164 0.00096 -0.00127 -0.00043 -0.24805 D82 -0.21247 -0.00151 0.00056 0.02572 0.02616 -0.18631 D83 3.07025 0.00008 0.00049 0.02379 0.02425 3.09450 D84 -0.00085 -0.00032 0.00004 -0.01320 -0.01315 -0.01400 D85 3.01837 -0.00154 0.00026 -0.00992 -0.00978 3.00860 D86 -3.02230 0.00142 -0.00021 -0.00261 -0.00268 -3.02499 D87 -0.00308 0.00019 0.00000 0.00067 0.00069 -0.00240 D88 0.04531 -0.00054 0.00029 -0.03054 -0.03027 0.01504 D89 -2.99512 0.00114 0.00005 -0.00484 -0.00472 -2.99984 D90 3.04518 -0.00200 0.00035 -0.02820 -0.02798 3.01720 D91 0.00474 -0.00033 0.00011 -0.00250 -0.00242 0.00232 D92 2.76218 -0.00242 0.00174 0.00206 0.00359 2.76577 D93 -0.16662 -0.00178 0.00081 0.00830 0.00899 -0.15763 D94 -0.25724 -0.00115 0.00153 -0.00112 0.00031 -0.25693 D95 3.09716 -0.00051 0.00060 0.00511 0.00571 3.10286 D96 -2.77866 0.00268 -0.00186 0.01971 0.01805 -2.76061 D97 0.14398 0.00231 -0.00097 0.01388 0.01297 0.15695 D98 0.26171 0.00097 -0.00161 -0.00603 -0.00756 0.25416 D99 -3.09883 0.00060 -0.00073 -0.01187 -0.01264 -3.11147 Item Value Threshold Converged? Maximum Force 0.010166 0.000450 NO RMS Force 0.001700 0.000300 NO Maximum Displacement 0.232103 0.001800 NO RMS Displacement 0.038403 0.001200 NO Predicted change in Energy=-1.368062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:36:55 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 -2.804823 -0.156756 0.556624 2 1 0 -3.095721 0.017116 1.626590 3 1 0 -3.607995 -0.789145 0.088600 4 6 0 -2.733734 1.187503 -0.169024 5 1 0 -2.556618 1.003952 -1.261497 6 1 0 -3.743376 1.674638 -0.086742 7 6 0 -1.680190 2.137512 0.386046 8 1 0 -1.286695 1.750143 1.366053 9 1 0 -2.176108 3.121365 0.600047 10 6 0 -0.496093 2.397009 -0.548809 11 1 0 -0.434219 3.500151 -0.747168 12 1 0 -0.687541 1.906638 -1.542499 13 6 0 0.833365 1.919686 0.008593 14 1 0 1.355220 2.783974 0.502566 15 1 0 0.656812 1.154355 0.817340 16 6 0 1.779922 1.322410 -1.023741 17 1 0 1.222222 0.678700 -1.753925 18 1 0 2.235062 2.160608 -1.620637 19 6 0 2.897950 0.519331 -0.374575 20 1 0 3.846746 0.652347 -0.968035 21 1 0 3.099711 0.950529 0.643597 22 6 0 2.655643 -0.985450 -0.232501 23 1 0 2.943555 -1.505401 -1.190178 24 1 0 3.332020 -1.389473 0.564298 25 6 0 1.240445 -1.239300 0.073567 26 6 0 0.344349 -1.402424 -0.993773 27 6 0 0.740854 -1.084951 1.377988 28 6 0 -1.017928 -1.190309 -0.799046 29 1 0 0.718729 -1.572451 -1.988817 30 6 0 -0.627670 -0.871179 1.572518 31 1 0 1.421620 -1.003047 2.206282 32 6 0 -1.496335 -0.830021 0.467885 33 1 0 -1.687133 -1.195204 -1.641831 34 1 0 -0.995294 -0.622773 2.552364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122355 0.000000 3 H 1.124298 1.810496 0.000000 4 C 1.529265 2.173723 2.176658 0.000000 5 H 2.171270 3.099279 2.478579 1.121855 0.000000 6 H 2.156109 2.470292 2.473721 1.124032 1.799517 7 C 2.560774 2.835270 3.517133 1.523343 2.183457 8 H 2.568297 2.518697 3.669918 2.183333 3.012229 9 H 3.338150 3.396445 4.195707 2.154585 2.844920 10 C 3.615789 4.141777 4.499088 2.571804 2.587333 11 H 4.548913 4.984963 5.400872 3.312153 3.316643 12 H 3.625851 4.405991 4.296135 2.567196 2.094577 13 C 4.224731 4.655685 5.202868 3.645796 3.734124 14 H 5.094778 5.360019 6.129603 4.440641 4.645736 15 H 3.710782 4.003711 4.743082 3.531263 3.830185 16 C 5.070046 5.700872 5.892844 4.595849 4.354713 17 H 4.717384 5.523605 5.374054 4.291897 3.824645 18 H 5.959117 6.599719 6.764898 5.267166 4.942371 19 C 5.817717 6.338846 6.652364 5.674906 5.547414 20 H 6.871870 7.438645 7.665998 6.650378 6.419721 21 H 6.008091 6.341996 6.951820 5.894539 5.968777 22 C 5.579080 6.126953 6.274934 5.811294 5.673114 23 H 6.157435 6.835576 6.713502 6.366012 6.045978 24 H 6.259432 6.665045 6.982155 6.631134 6.613477 25 C 4.215381 4.774181 4.869315 4.662866 4.607848 26 C 3.724607 4.551426 4.143508 4.106401 3.778615 27 C 3.756063 3.999458 4.545603 4.430582 4.712082 28 C 2.469628 3.414500 2.767181 2.999151 2.719597 29 H 4.571529 5.490712 4.863102 4.780010 4.230218 30 C 2.506478 2.623598 3.330327 3.421498 3.907506 31 H 4.615235 4.667241 5.461442 5.263797 5.646230 32 C 1.474212 2.149017 2.145841 2.450962 2.734670 33 H 2.675969 3.759843 2.617057 2.990289 2.395192 34 H 2.733961 2.382920 3.594999 3.702057 4.430520 6 7 8 9 10 6 H 0.000000 7 C 2.166684 0.000000 8 H 2.855100 1.124858 0.000000 9 H 2.240765 1.122362 1.805012 0.000000 10 C 3.358597 1.530810 2.170296 2.160326 0.000000 11 H 3.836559 2.166427 2.873143 2.234423 1.122540 12 H 3.392813 2.181271 2.973744 2.877828 1.124516 13 C 4.584288 2.551054 2.523113 3.294051 1.518549 14 H 5.251056 3.105672 2.965490 3.548747 2.163906 15 H 4.522136 2.571807 2.105534 3.455688 2.177095 16 C 5.613275 3.824169 3.911293 4.639300 2.561361 17 H 5.331843 3.889936 4.144504 4.801712 2.712471 18 H 6.191181 4.399603 4.635900 5.031193 2.943452 19 C 6.747206 4.914918 4.696375 5.785026 3.882726 20 H 7.709196 5.881010 5.745028 6.695498 4.698920 21 H 6.919940 4.931806 4.516844 5.705145 4.055113 22 C 6.931433 5.379121 5.057754 6.395693 4.634062 23 H 7.486339 6.093794 5.918438 7.129012 5.241311 24 H 7.737820 6.131366 5.642033 7.119579 5.498264 25 C 5.775396 4.475557 4.122345 5.564657 4.077458 26 C 5.196201 4.305091 4.262365 5.418268 3.916635 27 C 5.465261 4.150864 3.485521 5.177543 4.167329 28 C 4.017880 3.594082 3.661440 4.678607 3.633700 29 H 5.837110 5.015836 5.129962 6.092142 4.393863 30 C 4.352235 3.401138 2.710769 4.391329 3.898512 31 H 6.253410 4.774683 3.952342 5.703894 4.777921 32 C 3.410296 2.974350 2.740055 4.011609 3.528155 33 H 3.857775 3.901196 4.228804 4.888545 3.939196 34 H 4.449150 3.575079 2.668891 4.384567 4.357242 11 12 13 14 15 11 H 0.000000 12 H 1.798890 0.000000 13 C 2.162362 2.172374 0.000000 14 H 2.297136 3.020742 1.123982 0.000000 15 H 3.023375 2.818166 1.127375 1.800698 0.000000 16 C 3.117927 2.588206 1.522637 2.155494 2.163145 17 H 3.423147 2.280291 2.190370 3.088950 2.675320 18 H 3.111652 2.934657 2.162680 2.381322 3.073621 19 C 4.486364 4.018011 2.523950 2.877151 2.616603 20 H 5.146400 4.739516 3.411806 3.593634 3.689885 21 H 4.574217 4.476208 2.545353 2.534691 2.457536 22 C 5.471083 4.610548 3.437825 4.054625 3.110668 23 H 6.054847 4.995098 4.197759 4.877184 4.041488 24 H 6.309748 5.608905 4.183614 4.618355 3.700247 25 C 5.093182 4.028117 3.185770 4.047709 2.573599 26 C 4.970133 3.509386 3.504324 4.559255 3.148790 27 C 5.188472 4.418050 3.303278 4.014023 2.309952 28 C 4.726925 3.202024 3.708319 4.808424 3.303772 29 H 5.348109 3.779002 4.024650 5.058710 3.913288 30 C 4.952464 4.174109 3.517018 4.293808 2.514553 31 H 5.696121 5.193091 3.703816 4.153141 2.677401 32 C 4.621130 3.490716 3.633090 4.603643 2.948883 33 H 4.941312 3.260441 4.333514 5.448687 4.130620 34 H 5.310388 4.822918 4.034708 4.618713 2.982943 16 17 18 19 20 16 C 0.000000 17 H 1.121855 0.000000 18 H 1.125173 1.799906 0.000000 19 C 1.521952 2.176250 2.164690 0.000000 20 H 2.173442 2.739789 2.301797 1.126988 0.000000 21 H 2.158739 3.057281 2.708997 1.123973 1.801203 22 C 2.592135 2.671858 3.464317 1.530772 2.154557 23 H 3.062394 2.837446 3.758575 2.183307 2.349676 24 H 3.505023 3.755362 4.310491 2.171044 2.604230 25 C 2.838570 2.649298 3.926699 2.457832 3.384681 26 C 3.080014 2.383185 4.082028 3.255368 4.060730 27 C 3.555749 3.626438 4.664553 3.209090 4.262463 28 C 3.767255 3.069733 4.741898 4.293849 5.204709 29 H 3.230746 2.318698 4.046054 3.424957 3.971928 30 C 4.165200 4.109677 5.251971 4.260831 5.366185 31 H 3.996146 4.307119 5.031472 3.340361 4.324102 32 C 4.194254 3.821417 5.218152 4.673353 5.727809 33 H 4.329074 3.462431 5.161931 5.056535 5.872926 34 H 4.926875 5.015509 5.966268 5.002872 6.120825 21 22 23 24 25 21 H 0.000000 22 C 2.170890 0.000000 23 H 3.068992 1.127115 0.000000 24 H 2.352842 1.120540 1.800703 0.000000 25 C 2.928679 1.470001 2.137392 2.153615 0.000000 26 C 3.976102 2.468903 2.608650 3.369560 1.403143 27 C 3.201049 2.503995 3.409420 2.732941 1.405322 28 C 4.859975 3.722643 3.993197 4.562941 2.421591 29 H 4.354780 2.679711 2.364778 3.658028 2.153277 30 C 4.251457 3.748506 4.559427 4.118772 2.423267 31 H 3.012380 2.733274 3.755608 2.548542 2.153396 32 C 4.932025 4.213505 4.787268 4.861615 2.795167 33 H 5.721995 4.570548 4.662991 5.486041 3.393412 34 H 4.784113 4.606121 5.504561 4.823473 3.394565 26 27 28 29 30 26 C 0.000000 27 C 2.425542 0.000000 28 C 1.392376 2.800695 0.000000 29 H 1.076653 3.401987 2.139525 0.000000 30 C 2.795155 1.398713 2.424554 3.871392 0.000000 31 H 3.400054 1.075278 3.875366 4.291519 2.149101 32 C 2.419133 2.428640 1.401354 3.390146 1.405876 33 H 2.142391 3.876413 1.076171 2.459855 3.399925 34 H 3.870089 2.146388 3.399200 4.945917 1.075617 31 32 33 34 31 H 0.000000 32 C 3.400945 0.000000 33 H 4.950681 2.149573 0.000000 34 H 2.471003 2.153845 4.289241 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0563095 0.6543809 0.4967961 Leave Link 202 at Fri May 8 10:36:55 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 Fri May 8 10:36:55 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= 443.670605953 ECS= 5.699972774 EG= 0.600549669 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 449.971128396 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 525.9791576389 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:36:55 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:36:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:36:55 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 Fri May 8 10:36:56 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.366226067035313E-02 DIIS: error= 7.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.366226067035313E-02 IErMin= 1 ErrMin= 7.28D-03 ErrMax= 7.28D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.44D-04 MaxDP=1.77D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.888647152282829E-02 Delta-E= -0.005224210852 Rises=F Damp=F DIIS: error= 3.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.888647152282829E-02 IErMin= 2 ErrMin= 3.22D-03 ErrMax= 3.22D-03 EMaxC= 1.00D-01 BMatC= 2.32D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 Coeff-Com: -0.613D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.593D+00 0.159D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=6.67D-04 MaxDP=1.28D-02 DE=-5.22D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.100901755620271E-01 Delta-E= -0.001203704039 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.100901755620271E-01 IErMin= 3 ErrMin= 4.09D-04 ErrMax= 4.09D-04 EMaxC= 1.00D-01 BMatC= 4.55D-06 BMatP= 2.32D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: 0.189D+00-0.594D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D+00-0.592D+00 0.140D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=2.00D-03 DE=-1.20D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.101168253146398E-01 Delta-E= -0.000026649753 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.101168253146398E-01 IErMin= 4 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 4.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-01 0.231D+00-0.615D+00 0.146D+01 Coeff: -0.720D-01 0.231D+00-0.615D+00 0.146D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.09D-04 DE=-2.66D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.101176030216266E-01 Delta-E= -0.000000777707 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.101176030216266E-01 IErMin= 5 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 9.60D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-01-0.560D-01 0.157D+00-0.551D+00 0.143D+01 Coeff: 0.173D-01-0.560D-01 0.157D+00-0.551D+00 0.143D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=1.21D-04 DE=-7.78D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.101176973153088E-01 Delta-E= -0.000000094294 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.101176973153088E-01 IErMin= 6 ErrMin= 7.68D-06 ErrMax= 7.68D-06 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 9.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-04 0.203D-03-0.299D-02 0.743D-01-0.576D+00 0.150D+01 Coeff: -0.240D-04 0.203D-03-0.299D-02 0.743D-01-0.576D+00 0.150D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=7.51D-05 DE=-9.43D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.101177207245655E-01 Delta-E= -0.000000023409 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.101177207245655E-01 IErMin= 7 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 4.51D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02 0.768D-02-0.209D-01 0.486D-01 0.463D-01-0.840D+00 Coeff-Com: 0.176D+01 Coeff: -0.237D-02 0.768D-02-0.209D-01 0.486D-01 0.463D-01-0.840D+00 Coeff: 0.176D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=5.33D-05 DE=-2.34D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.101177278395426E-01 Delta-E= -0.000000007115 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.101177278395426E-01 IErMin= 8 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 7.82D-11 BMatP= 4.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-03-0.180D-02 0.482D-02-0.130D-01 0.460D-01 0.206D-01 Coeff-Com: -0.536D+00 0.148D+01 Coeff: 0.560D-03-0.180D-02 0.482D-02-0.130D-01 0.460D-01 0.206D-01 Coeff: -0.536D+00 0.148D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.64D-07 MaxDP=2.00D-05 DE=-7.11D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.101177287085648E-01 Delta-E= -0.000000000869 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.101177287085648E-01 IErMin= 9 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 6.83D-12 BMatP= 7.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-04 0.227D-03-0.511D-03 0.522D-03-0.143D-02 0.290D-02 Coeff-Com: 0.264D-01-0.278D+00 0.125D+01 Coeff: -0.740D-04 0.227D-03-0.511D-03 0.522D-03-0.143D-02 0.290D-02 Coeff: 0.264D-01-0.278D+00 0.125D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=3.76D-06 DE=-8.69D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.101177287540395E-01 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.101177287540395E-01 IErMin=10 ErrMin= 4.07D-08 ErrMax= 4.07D-08 EMaxC= 1.00D-01 BMatC= 4.07D-13 BMatP= 6.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.694D-04 0.159D-03-0.260D-03-0.234D-03 0.188D-02 Coeff-Com: -0.364D-02 0.399D-01-0.315D+00 0.128D+01 Coeff: 0.227D-04-0.694D-04 0.159D-03-0.260D-03-0.234D-03 0.188D-02 Coeff: -0.364D-02 0.399D-01-0.315D+00 0.128D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=3.97D-07 DE=-4.55D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.101177287563132E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.101177287563132E-01 IErMin=11 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 3.03D-14 BMatP= 4.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-05 0.673D-05-0.701D-05-0.429D-04 0.288D-03-0.270D-03 Coeff-Com: 0.131D-03-0.137D-01 0.107D+00-0.558D+00 0.146D+01 Coeff: -0.255D-05 0.673D-05-0.701D-05-0.429D-04 0.288D-03-0.270D-03 Coeff: 0.131D-03-0.137D-01 0.107D+00-0.558D+00 0.146D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.15D-07 DE=-2.27D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.101177287556311E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.72D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.101177287563132E-01 IErMin=12 ErrMin= 3.72D-09 ErrMax= 3.72D-09 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 3.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-06-0.109D-05-0.816D-06 0.256D-04-0.156D-03 0.249D-03 Coeff-Com: -0.112D-03 0.365D-02-0.330D-01 0.182D+00-0.665D+00 0.151D+01 Coeff: 0.494D-06-0.109D-05-0.816D-06 0.256D-04-0.156D-03 0.249D-03 Coeff: -0.112D-03 0.365D-02-0.330D-01 0.182D+00-0.665D+00 0.151D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.20D-09 MaxDP=4.20D-08 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.20D-09 MaxDP=4.20D-08 DE= 6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.101177287556E-01 A.U. after 13 cycles Convg = 0.3201D-08 -V/T = 0.9999 KE=-1.241610850244D+02 PE=-8.763221524289D+02 EE= 4.744939620857D+02 Leave Link 502 at Fri May 8 10:36:56 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 Fri May 8 10:36:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:36:56 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 Fri May 8 10:36:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.95844746D-02 2.61627965D-01-5.71319891D-02 Cartesian Forces: Max 0.020247754 RMS 0.006109736 Leave Link 716 at Fri May 8 10:36:56 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:36:56 2009, MaxMem= 157286400 cpu: 0.0 (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 203.2340103353 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:36:56 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 6.498D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:36:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:36:57 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= -231.075453610356 Leave Link 401 at Fri May 8 10:36:57 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:36:59 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000080 CU -0.000062 UV -0.000089 TOTAL -230.764439 ITN= 1 MaxIt= 64 E= -230.7642077195 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7645045316 DE=-2.97D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7645453511 DE=-4.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7645533987 DE=-8.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7645553936 DE=-1.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7645559699 DE=-5.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7645561538 DE=-1.84D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7645562179 DE=-6.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7645562425 DE=-2.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7645562529 DE=-1.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7645562578 DE=-4.90D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7645562603 ( 1) 0.9361679 ( 3)-0.1590606 ( 31)-0.1492304 ( 17)-0.1395454 ( 13) 0.1177238 ( 36) 0.1141626 ( 64)-0.1132359 ( 60)-0.0422716 ( 29)-0.0413866 ( 101)-0.0401684 ( 67) 0.0345454 ( 69)-0.0344597 ( 42)-0.0344242 ( 40)-0.0332751 ( 11)-0.0321414 ( 78) 0.0317177 ( 14)-0.0315470 ( 105) 0.0274336 ( 142)-0.0265860 ( 135) 0.0149926 ( 171) 0.0146895 ( 57) 0.0140503 ( 53) 0.0137774 ( 160)-0.0128647 ( 50)-0.0115691 ( 51)-0.0113024 ( 91) 0.0112045 ( 84) 0.0109075 ( 145) 0.0107391 ( 116)-0.0103758 ( 163) 0.0101669 ( 98) 0.0096178 ( 133) 0.0088919 ( 110) 0.0079224 ( 131) 0.0077859 ( 122) 0.0072300 ( 146) 0.0071943 ( 55) 0.0069256 ( 46) 0.0067313 ( 126)-0.0064878 ( 93) 0.0064815 ( 82) 0.0060101 ( 121)-0.0060008 ( 175)-0.0051128 ( 128) 0.0042073 ( 119) 0.0038580 ( 158) 0.0017843 ( 162) 0.0017535 ( 80)-0.0011287 ( 86)-0.0010857 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195728D+01 2 0.216105D-06 0.189634D+01 3 -0.109938D-06 -0.306475D-07 0.189004D+01 4 -0.296209D-06 0.113321D-06 0.104602D-05 0.111281D+00 5 -0.977341D-06 0.474954D-07 0.236048D-06 0.341550D-07 0.104816D+00 6 -0.379687D-06 0.465452D-06 -0.610450D-06 -0.252500D-06 0.269719D-06 6 6 0.402374D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:37:21 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 Fri May 8 10:37:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434827 TIMES. Leave Link 702 at Fri May 8 10:37:24 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= 877001 KCalc= 0 KAssym= 607333 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 Fri May 8 10:37:32 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.89810455D-02 1.95459540D-01-3.61409762D-02 Cartesian Forces: Max 0.016327731 RMS 0.003565873 Leave Link 716 at Fri May 8 10:37:32 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:37:32 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= 85.962305589 ECS= 2.329474920 EG= 0.203410170 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.495190678 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 119.7796125129 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:37:32 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 Fri May 8 10:37:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:37:32 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. Leave Link 401 at Fri May 8 10:37:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.483343197526267E-01 DIIS: error= 1.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.483343197526267E-01 IErMin= 1 ErrMin= 1.96D-03 ErrMax= 1.96D-03 EMaxC= 1.00D-01 BMatC= 9.52D-05 BMatP= 9.52D-05 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-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=6.64D-04 MaxDP=3.96D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.479581369979769E-01 Delta-E= -0.000376182755 Rises=F Damp=F DIIS: error= 8.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.479581369979769E-01 IErMin= 2 ErrMin= 8.82D-04 ErrMax= 8.82D-04 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 9.52D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.82D-03 Coeff-Com: -0.611D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.161D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=5.20D-04 MaxDP=3.26D-03 DE=-3.76D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.478530163342583E-01 Delta-E= -0.000105120664 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.478530163342583E-01 IErMin= 3 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 1.72D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.259D+00-0.817D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D+00-0.816D+00 0.156D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=8.84D-04 DE=-1.05D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.478476525599660E-01 Delta-E= -0.000005363774 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.478476525599660E-01 IErMin= 4 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 7.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D+00 0.516D+00-0.106D+01 0.170D+01 Coeff: -0.161D+00 0.516D+00-0.106D+01 0.170D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=2.33D-04 DE=-5.36D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.478473894436888E-01 Delta-E= -0.000000263116 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.478473894436888E-01 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D+00-0.395D+00 0.822D+00-0.152D+01 0.197D+01 Coeff: 0.123D+00-0.395D+00 0.822D+00-0.152D+01 0.197D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.37D-04 DE=-2.63D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.478473348443345E-01 Delta-E= -0.000000054599 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.478473348443345E-01 IErMin= 6 ErrMin= 4.15D-06 ErrMax= 4.15D-06 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 3.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-01 0.163D+00-0.340D+00 0.668D+00-0.129D+01 0.185D+01 Coeff: -0.509D-01 0.163D+00-0.340D+00 0.668D+00-0.129D+01 0.185D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=8.19D-06 MaxDP=6.93D-05 DE=-5.46D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.478473261104284E-01 Delta-E= -0.000000008734 Rises=F Damp=F DIIS: error= 6.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.478473261104284E-01 IErMin= 7 ErrMin= 6.59D-07 ErrMax= 6.59D-07 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-02-0.242D-01 0.507D-01-0.108D+00 0.283D+00-0.640D+00 Coeff-Com: 0.143D+01 Coeff: 0.752D-02-0.242D-01 0.507D-01-0.108D+00 0.283D+00-0.640D+00 Coeff: 0.143D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.16D-05 DE=-8.73D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.478473258000491E-01 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.478473258000491E-01 IErMin= 8 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 3.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.719D-03-0.151D-02 0.518D-02-0.330D-01 0.122D+00 Coeff-Com: -0.491D+00 0.140D+01 Coeff: -0.220D-03 0.719D-03-0.151D-02 0.518D-02-0.330D-01 0.122D+00 Coeff: -0.491D+00 0.140D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=1.47D-06 DE=-3.10D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.478473257854120E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.478473257854120E-01 IErMin= 9 ErrMin= 3.82D-08 ErrMax= 3.82D-08 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03 0.851D-03-0.178D-02 0.275D-02 0.294D-02-0.284D-01 Coeff-Com: 0.152D+00-0.611D+00 0.148D+01 Coeff: -0.265D-03 0.851D-03-0.178D-02 0.275D-02 0.294D-02-0.284D-01 Coeff: 0.152D+00-0.611D+00 0.148D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=2.72D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.478473257844882E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.06D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.478473257844882E-01 IErMin=10 ErrMin= 8.06D-09 ErrMax= 8.06D-09 EMaxC= 1.00D-01 BMatC= 5.03D-15 BMatP= 1.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.580D-03 0.121D-02-0.222D-02 0.253D-02 0.927D-03 Coeff-Com: -0.255D-01 0.133D+00-0.478D+00 0.137D+01 Coeff: 0.181D-03-0.580D-03 0.121D-02-0.222D-02 0.253D-02 0.927D-03 Coeff: -0.255D-01 0.133D+00-0.478D+00 0.137D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=5.84D-08 DE=-9.24D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.478473257845309E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.77D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.478473257844882E-01 IErMin=11 ErrMin= 1.77D-09 ErrMax= 1.77D-09 EMaxC= 1.00D-01 BMatC= 2.60D-16 BMatP= 5.03D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-04 0.218D-03-0.455D-03 0.863D-03-0.133D-02 0.118D-02 Coeff-Com: 0.292D-02-0.238D-01 0.117D+00-0.543D+00 0.145D+01 Coeff: -0.679D-04 0.218D-03-0.455D-03 0.863D-03-0.133D-02 0.118D-02 Coeff: 0.292D-02-0.238D-01 0.117D+00-0.543D+00 0.145D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.38D-09 MaxDP=1.24D-08 DE= 4.26D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=2.38D-09 MaxDP=1.24D-08 DE= 4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.478473257845E-01 A.U. after 12 cycles Convg = 0.2382D-08 -V/T = 1.0010 KE=-4.958602959323D+01 PE=-1.690656594348D+02 EE= 9.891992384091D+01 Leave Link 502 at Fri May 8 10:37:32 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 Fri May 8 10:37:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:37:32 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 Fri May 8 10:37:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.05309664D-02 2.26870660D-01-3.85252196D-02 Cartesian Forces: Max 0.034942761 RMS 0.008339958 Leave Link 716 at Fri May 8 10:37:33 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.047847325785 ONIOM: gridpoint 2 method: high system: model energy: -230.764556260299 ONIOM: gridpoint 3 method: low system: real energy: -0.010117728756 ONIOM: extrapolated energy = -230.822521314839 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.80345536D-02 2.30216845D-01-5.47477456D-02 ONIOM: Dipole moment (Debye): X= 0.0713 Y= 0.5852 Z= -0.1392 Tot= 0.6057 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:37:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.80345536D-02 2.30216845D-01-5.47477456D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000687241 -0.000863825 0.001379002 2 1 -0.000019942 -0.000478233 -0.000019132 3 1 0.000625175 0.001227866 0.000092865 4 6 -0.001205735 0.002126547 0.001684759 5 1 0.000363545 -0.000488702 0.000404798 6 1 0.000716671 -0.000381307 0.000508303 7 6 0.004883039 -0.000178558 -0.001975784 8 1 -0.003105032 -0.000279041 -0.000752115 9 1 -0.000000079 -0.000068405 0.000490824 10 6 -0.003506372 -0.004083357 -0.002618614 11 1 0.000432453 -0.000438355 -0.000144951 12 1 0.000903356 0.000421824 0.001388188 13 6 0.002201577 0.000652673 0.002179147 14 1 -0.000646023 -0.000302059 0.000042213 15 1 -0.000214370 0.002776564 -0.002537026 16 6 0.000575562 0.002022751 -0.000378064 17 1 -0.000435552 0.001126253 0.001030074 18 1 -0.000500786 -0.001110528 0.000971172 19 6 0.005414478 0.002072297 0.000566991 20 1 -0.003030907 -0.000054437 0.000343739 21 1 -0.000289521 -0.001127556 -0.000085563 22 6 0.000409294 0.000156623 -0.002957413 23 1 -0.000427078 0.001833526 0.001319300 24 1 -0.000070709 0.000133476 0.001435371 25 6 -0.000867044 -0.004063373 0.001508590 26 6 -0.003189130 -0.000299778 -0.001077067 27 6 -0.001929974 0.000468918 -0.002603372 28 6 0.001940915 -0.001973748 -0.001127696 29 1 0.000082903 -0.000375537 0.000339702 30 6 0.000210628 0.000656984 -0.002087683 31 1 -0.000190335 -0.000073809 0.000449868 32 6 -0.000073780 0.001891258 0.001779412 33 1 0.000159697 -0.000350910 0.000136123 34 1 0.000095837 -0.000576041 0.000314038 ------------------------------------------------------------------- Cartesian Forces: Max 0.005414478 RMS 0.001570056 Leave Link 716 at Fri May 8 10:37:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003671211 RMS 0.001012073 Search for a local minimum. Step number 16 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10121D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.72D-03 DEPred=-1.37D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 3.99D-01 DXNew= 5.0454D+00 1.1960D+00 Trust test= 1.26D+00 RLast= 3.99D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00262 0.00412 0.00486 0.01008 Eigenvalues --- 0.01136 0.01577 0.01832 0.01943 0.01972 Eigenvalues --- 0.02052 0.02112 0.02478 0.02582 0.02769 Eigenvalues --- 0.02992 0.03405 0.03464 0.03491 0.03921 Eigenvalues --- 0.04192 0.04577 0.04637 0.04745 0.04822 Eigenvalues --- 0.04958 0.05178 0.05417 0.05913 0.06265 Eigenvalues --- 0.07256 0.07844 0.08258 0.08448 0.08553 Eigenvalues --- 0.08696 0.08766 0.08810 0.08983 0.09177 Eigenvalues --- 0.09778 0.10420 0.11508 0.12759 0.12836 Eigenvalues --- 0.13012 0.13348 0.13792 0.15799 0.15836 Eigenvalues --- 0.15885 0.15906 0.16780 0.20416 0.21507 Eigenvalues --- 0.22273 0.22620 0.22887 0.23580 0.24410 Eigenvalues --- 0.26950 0.27686 0.27733 0.28470 0.29556 Eigenvalues --- 0.30001 0.31032 0.32705 0.36219 0.36483 Eigenvalues --- 0.36994 0.37160 0.37187 0.37212 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.37254 0.37298 0.37310 0.37423 Eigenvalues --- 0.37661 0.37908 0.40131 0.41292 0.42032 Eigenvalues --- 0.45018 0.47355 0.48663 0.50145 0.57188 Eigenvalues --- 0.579391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.20992428D-03 EMin= 6.03647797D-04 Quartic linear search produced a step of 0.99695. Iteration 1 RMS(Cart)= 0.10323383 RMS(Int)= 0.00551681 Iteration 2 RMS(Cart)= 0.00926125 RMS(Int)= 0.00115865 Iteration 3 RMS(Cart)= 0.00003849 RMS(Int)= 0.00115841 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00115841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12094 -0.00009 0.00398 -0.00521 -0.00123 2.11972 R2 2.12462 -0.00118 0.00332 -0.00878 -0.00546 2.11915 R3 2.88989 0.00058 -0.00398 -0.00326 -0.00747 2.88243 R4 2.78586 -0.00100 -0.00091 0.00013 0.00028 2.78613 R5 2.12000 -0.00026 0.00141 -0.00507 -0.00365 2.11634 R6 2.12411 -0.00077 0.00408 -0.00750 -0.00342 2.12070 R7 2.87870 -0.00127 -0.00221 0.00099 -0.00166 2.87704 R8 2.12567 -0.00165 0.00025 -0.00921 -0.00896 2.11671 R9 2.12096 0.00003 0.00064 -0.00317 -0.00253 2.11843 R10 2.89281 -0.00086 -0.00390 -0.02036 -0.02550 2.86731 R11 2.12129 -0.00038 0.00026 -0.00598 -0.00572 2.11557 R12 2.12503 -0.00156 0.00131 -0.00994 -0.00862 2.11641 R13 2.86964 -0.00035 -0.00221 -0.00231 -0.00515 2.86449 R14 2.12402 -0.00051 0.00532 -0.00763 -0.00231 2.12171 R15 2.13043 -0.00367 -0.00125 -0.01336 -0.01461 2.11582 R16 2.87737 -0.00150 0.00367 -0.00736 -0.00490 2.87247 R17 2.12000 -0.00110 0.00002 -0.00549 -0.00546 2.11454 R18 2.12627 -0.00155 0.00288 -0.01186 -0.00898 2.11729 R19 2.87607 0.00022 0.00808 -0.01147 -0.00386 2.87222 R20 2.12970 -0.00274 0.00128 -0.01667 -0.01539 2.11431 R21 2.12400 -0.00056 0.00357 -0.00790 -0.00433 2.11967 R22 2.89274 0.00236 -0.00022 -0.01102 -0.01123 2.88151 R23 2.12994 -0.00208 0.00107 -0.01331 -0.01223 2.11771 R24 2.11751 0.00093 0.00331 -0.00372 -0.00041 2.11711 R25 2.77790 0.00274 0.01115 -0.01304 -0.00079 2.77711 R26 2.65156 0.00167 0.00495 0.00090 0.00564 2.65720 R27 2.65567 -0.00190 -0.00260 -0.00778 -0.00960 2.64608 R28 2.63121 -0.00140 -0.00158 0.00058 -0.00088 2.63033 R29 2.03458 -0.00023 0.00041 -0.00192 -0.00151 2.03307 R30 2.64318 -0.00224 0.00150 -0.01042 -0.00790 2.63529 R31 2.03198 0.00022 -0.00041 0.00012 -0.00028 2.03170 R32 2.64818 0.00177 0.00398 0.00445 0.00876 2.65694 R33 2.03367 -0.00020 0.00023 -0.00144 -0.00121 2.03246 R34 2.65672 -0.00275 0.00068 -0.01344 -0.01253 2.64419 R35 2.03262 0.00012 0.00112 -0.00025 0.00086 2.03348 A1 1.87426 -0.00011 -0.00137 0.00036 -0.00166 1.87261 A2 1.90523 0.00102 -0.00579 0.00919 0.00420 1.90942 A3 1.93712 0.00017 0.00516 -0.00582 0.00123 1.93835 A4 1.90721 -0.00074 -0.00171 -0.00631 -0.00613 1.90108 A5 1.93064 0.00052 -0.00278 0.00798 0.00611 1.93675 A6 1.90882 -0.00084 0.00620 -0.00527 -0.00380 1.90502 A7 1.90244 -0.00132 -0.00889 -0.00816 -0.01676 1.88568 A8 1.88017 -0.00031 -0.00263 0.00737 0.00730 1.88747 A9 1.99044 0.00203 0.01479 -0.00635 0.00366 1.99410 A10 1.85876 0.00062 0.00290 0.00443 0.00665 1.86541 A11 1.92589 -0.00029 0.00114 -0.00821 -0.00519 1.92070 A12 1.90104 -0.00081 -0.00810 0.01214 0.00487 1.90591 A13 1.92264 -0.00240 0.00001 -0.00914 -0.00913 1.91350 A14 1.88658 -0.00117 0.00180 -0.00307 -0.00048 1.88610 A15 2.00221 0.00324 -0.01067 0.00822 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-0.00006 0.02626 0.01035 0.03697 1.06040 D6 3.13569 0.00000 0.02362 0.02694 0.05086 -3.09664 D7 1.12893 -0.00030 0.02825 0.00803 0.03533 1.16426 D8 3.13914 -0.00042 0.02563 0.01295 0.03831 -3.10573 D9 -1.03179 -0.00036 0.02299 0.02954 0.05220 -0.97958 D10 3.07974 -0.00001 0.00596 0.00659 0.01290 3.09265 D11 -0.28345 0.00001 0.00025 0.04314 0.04319 -0.24026 D12 1.00109 -0.00032 0.00614 0.00471 0.01020 1.01129 D13 -2.36210 -0.00030 0.00044 0.04126 0.04048 -2.32162 D14 -1.10037 0.00082 0.00602 0.01090 0.01642 -1.08395 D15 1.81963 0.00084 0.00031 0.04745 0.04670 1.86633 D16 -0.19960 -0.00166 -0.03494 -0.08586 -0.12180 -0.32140 D17 -2.23191 0.00007 -0.02465 -0.07878 -0.10465 -2.33656 D18 1.94648 -0.00014 -0.02881 -0.07575 -0.10746 1.83903 D19 -2.34762 -0.00118 -0.03490 -0.06410 -0.09849 -2.44611 D20 1.90326 0.00055 -0.02461 -0.05702 -0.08135 1.82192 D21 -0.20154 0.00034 -0.02877 -0.05399 -0.08415 -0.28568 D22 1.90101 -0.00129 -0.03431 -0.07190 -0.10642 1.79459 D23 -0.13130 0.00044 -0.02402 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0.14390 -1.65117 D42 0.34389 -0.00004 0.04592 0.08076 0.12577 0.46966 D43 -0.70973 0.00155 0.06871 0.04945 0.11900 -0.59073 D44 1.32640 0.00111 0.06130 0.05839 0.12100 1.44740 D45 -2.85948 0.00202 0.06400 0.07243 0.13887 -2.72061 D46 -2.83754 0.00066 0.08082 0.04048 0.12072 -2.71682 D47 -0.80142 0.00023 0.07341 0.04942 0.12273 -0.67869 D48 1.29589 0.00113 0.07611 0.06346 0.14059 1.43649 D49 1.44185 0.00017 0.07689 0.02213 0.09842 1.54027 D50 -2.80521 -0.00027 0.06948 0.03106 0.10043 -2.70478 D51 -0.70789 0.00064 0.07218 0.04510 0.11829 -0.58960 D52 -2.51759 -0.00024 0.02460 0.01664 0.03987 -2.47772 D53 -0.50178 0.00036 0.02975 0.04426 0.07341 -0.42837 D54 1.64150 -0.00008 0.00678 0.05658 0.06129 1.70279 D55 1.60547 0.00039 0.03128 0.03367 0.06510 1.67057 D56 -2.66191 0.00099 0.03644 0.06129 0.09864 -2.56327 D57 -0.51863 0.00055 0.01347 0.07360 0.08652 -0.43211 D58 -0.42230 0.00006 0.03103 0.02682 0.05753 -0.36478 D59 1.59350 0.00066 0.03619 0.05444 0.09107 1.68457 D60 -2.54640 0.00022 0.01321 0.06676 0.07895 -2.46745 D61 1.47714 0.00057 -0.02650 -0.06556 -0.09215 1.38499 D62 -2.77960 0.00046 -0.03758 -0.04637 -0.08346 -2.86306 D63 -0.63606 0.00029 -0.02980 -0.07578 -0.10512 -0.74118 D64 -0.66548 0.00098 -0.04638 -0.02017 -0.06679 -0.73227 D65 1.36096 0.00087 -0.05746 -0.00097 -0.05810 1.30286 D66 -2.77868 0.00070 -0.04968 -0.03039 -0.07977 -2.85845 D67 -2.66588 0.00043 -0.04111 -0.04423 -0.08603 -2.75191 D68 -0.63944 0.00031 -0.05219 -0.02504 -0.07734 -0.71678 D69 1.50410 0.00015 -0.04441 -0.05445 -0.09901 1.40509 D70 1.54908 0.00099 0.00644 0.05662 0.06226 1.61134 D71 -1.39352 0.00180 0.03125 0.06835 0.09936 -1.29416 D72 -0.55839 0.00049 0.00695 0.05270 0.05949 -0.49890 D73 2.78220 0.00130 0.03175 0.06443 0.09659 2.87879 D74 -2.61968 0.00022 0.00820 0.03296 0.04044 -2.57924 D75 0.72092 0.00103 0.03301 0.04469 0.07753 0.79845 D76 -2.75944 0.00143 0.02007 -0.00753 0.01379 -2.74566 D77 0.25105 0.00122 0.00969 0.02409 0.03445 0.28549 D78 0.18650 0.00043 -0.00449 -0.02129 -0.02529 0.16120 D79 -3.08620 0.00022 -0.01487 0.01032 -0.00463 -3.09083 D80 2.75432 -0.00151 0.00147 -0.00831 -0.00720 2.74712 D81 -0.24805 -0.00071 -0.00043 -0.02183 -0.02244 -0.27049 D82 -0.18631 -0.00105 0.02608 0.00139 0.02711 -0.15920 D83 3.09450 -0.00024 0.02418 -0.01213 0.01188 3.10637 D84 -0.01400 0.00050 -0.01311 0.03168 0.01852 0.00452 D85 3.00860 -0.00021 -0.00975 0.03665 0.02653 3.03513 D86 -3.02499 0.00073 -0.00268 0.00054 -0.00169 -3.02668 D87 -0.00240 0.00002 0.00068 0.00551 0.00632 0.00393 D88 0.01504 0.00044 -0.03018 0.00629 -0.02407 -0.00902 D89 -2.99984 0.00041 -0.00470 -0.02399 -0.02832 -3.02816 D90 3.01720 -0.00029 -0.02789 0.02008 -0.00826 3.00894 D91 0.00232 -0.00032 -0.00241 -0.01021 -0.01251 -0.01019 D92 2.76577 -0.00117 0.00358 0.01077 0.01386 2.77963 D93 -0.15763 -0.00107 0.00896 -0.02344 -0.01488 -0.17251 D94 -0.25693 -0.00044 0.00031 0.00591 0.00604 -0.25089 D95 3.10286 -0.00033 0.00569 -0.02830 -0.02270 3.08016 D96 -2.76061 0.00051 0.01800 -0.03523 -0.01586 -2.77647 D97 0.15695 0.00067 0.01293 0.00466 0.01785 0.17480 D98 0.25416 0.00049 -0.00753 -0.00509 -0.01182 0.24233 D99 -3.11147 0.00066 -0.01260 0.03479 0.02189 -3.08958 Item Value Threshold Converged? Maximum Force 0.003671 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.622843 0.001800 NO RMS Displacement 0.102420 0.001200 NO Predicted change in Energy=-2.457140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:37:33 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 -2.804777 -0.138133 0.610771 2 1 0 -3.047061 0.025667 1.693680 3 1 0 -3.626994 -0.764853 0.176330 4 6 0 -2.773340 1.205613 -0.110298 5 1 0 -2.684521 1.007674 -1.209004 6 1 0 -3.761863 1.711851 0.050743 7 6 0 -1.655514 2.133612 0.344875 8 1 0 -1.272261 1.799878 1.343074 9 1 0 -2.092663 3.154051 0.500755 10 6 0 -0.500838 2.254548 -0.632029 11 1 0 -0.479116 3.299454 -1.033287 12 1 0 -0.654298 1.577044 -1.510514 13 6 0 0.834530 1.945469 0.015263 14 1 0 1.259032 2.884444 0.461034 15 1 0 0.688721 1.224279 0.859201 16 6 0 1.842680 1.359299 -0.959709 17 1 0 1.315057 0.724263 -1.714974 18 1 0 2.332762 2.195352 -1.522009 19 6 0 2.911801 0.531293 -0.265794 20 1 0 3.894832 0.704332 -0.771288 21 1 0 3.022039 0.863511 0.799876 22 6 0 2.645605 -0.970086 -0.276329 23 1 0 2.932499 -1.386898 -1.276228 24 1 0 3.309046 -1.447809 0.489671 25 6 0 1.230149 -1.240696 0.011640 26 6 0 0.316974 -1.363920 -1.050493 27 6 0 0.745043 -1.093949 1.316943 28 6 0 -1.040076 -1.147892 -0.828771 29 1 0 0.677173 -1.524119 -2.051522 30 6 0 -0.615170 -0.880362 1.538146 31 1 0 1.433364 -1.031496 2.140480 32 6 0 -1.497285 -0.801374 0.454855 33 1 0 -1.723387 -1.145704 -1.659344 34 1 0 -0.965396 -0.664259 2.532417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121706 0.000000 3 H 1.121409 1.806542 0.000000 4 C 1.525314 2.172909 2.166476 0.000000 5 H 2.153814 3.085668 2.439110 1.119921 0.000000 6 H 2.156869 2.460366 2.483550 1.122224 1.800970 7 C 2.559752 2.863409 3.509450 1.522465 2.177415 8 H 2.576967 2.533903 3.672043 2.172252 3.022444 9 H 3.370117 3.481485 4.221047 2.152468 2.807225 10 C 3.546492 4.106103 4.420755 2.556703 2.579936 11 H 4.464149 4.974774 5.281184 3.240300 3.185427 12 H 3.473649 4.289399 4.143289 2.566886 2.130000 13 C 4.235633 4.644295 5.222737 3.685089 3.842136 14 H 5.066847 5.313611 6.105053 4.405102 4.675779 15 H 3.757980 4.011122 4.800870 3.595295 3.962721 16 C 5.129090 5.720893 5.976616 4.696037 4.547674 17 H 4.808934 5.579877 5.497123 4.418334 4.041405 18 H 6.032264 6.632547 6.867740 5.389322 5.165432 19 C 5.822007 6.293110 6.680666 5.727104 5.695209 20 H 6.892358 7.397738 7.722328 6.719577 6.600871 21 H 5.915305 6.191514 6.873864 5.876382 6.051546 22 C 5.584421 6.105646 6.292259 5.841764 5.761221 23 H 6.167375 6.824282 6.747133 6.374724 6.106505 24 H 6.253699 6.634822 6.976622 6.663035 6.696099 25 C 4.225546 4.767333 4.883174 4.693317 4.676514 26 C 3.742684 4.558308 4.173591 4.127531 3.828649 27 C 3.743459 3.971841 4.530343 4.438922 4.749646 28 C 2.491198 3.430451 2.801623 3.009883 2.737744 29 H 4.597035 5.504388 4.905676 4.808932 4.291946 30 C 2.491046 2.599841 3.307411 3.424377 3.923484 31 H 4.593468 4.625087 5.434722 5.269442 5.686320 32 C 1.474359 2.149533 2.148155 2.444527 2.729581 33 H 2.708879 3.790381 2.671790 3.005102 2.400754 34 H 2.711616 2.347937 3.556033 3.707969 4.443983 6 7 8 9 10 6 H 0.000000 7 C 2.168203 0.000000 8 H 2.806418 1.120116 0.000000 9 H 2.251374 1.121024 1.793417 0.000000 10 C 3.375645 1.517314 2.168605 2.150863 0.000000 11 H 3.804213 2.154630 2.919743 2.231135 1.119512 12 H 3.480324 2.180520 2.928224 2.932755 1.119954 13 C 4.602463 2.518801 2.494564 3.203877 1.515825 14 H 5.172301 3.011946 2.891665 3.362756 2.165341 15 H 4.549619 2.566487 2.100214 3.404204 2.168011 16 C 5.705804 3.812985 3.898689 4.565196 2.530004 17 H 5.465181 3.879888 4.147628 4.735597 2.609984 18 H 6.312826 4.404022 4.621827 4.959341 2.970666 19 C 6.784666 4.878596 4.658770 5.701852 3.840552 20 H 7.766325 5.839092 5.689429 6.593126 4.663098 21 H 6.877659 4.868231 4.428641 5.612149 4.049197 22 C 6.953805 5.340268 5.064074 6.329578 4.519391 23 H 7.495170 6.005982 5.890356 7.002152 5.046080 24 H 7.757181 6.123266 5.680154 7.096175 5.429629 25 C 5.799935 4.452420 4.156906 5.531195 3.953145 26 C 5.225897 4.250940 4.273693 5.350214 3.733261 27 C 5.457836 4.138204 3.527667 5.173417 4.069784 28 C 4.044725 3.538994 3.668811 4.624100 3.450520 29 H 5.881841 4.956121 5.135419 6.005946 4.204878 30 C 4.339771 3.404445 2.766498 4.419916 3.814498 31 H 6.235650 4.773182 3.996616 5.713174 4.714448 32 C 3.407039 2.941304 2.757913 4.000246 3.393064 33 H 3.904536 3.843880 4.230187 4.826001 3.756556 34 H 4.429993 3.617967 2.753303 4.469662 4.330008 11 12 13 14 15 11 H 0.000000 12 H 1.795865 0.000000 13 C 2.158332 2.163409 0.000000 14 H 2.329461 3.042553 1.122759 0.000000 15 H 3.041662 2.746578 1.119646 1.799984 0.000000 16 C 3.026607 2.566261 1.520043 2.164538 2.158306 17 H 3.211754 2.155782 2.171629 3.066681 2.696051 18 H 3.060154 3.050404 2.161098 2.358008 3.052214 19 C 4.444106 3.919181 2.528625 2.966015 2.586103 20 H 5.092614 4.690699 3.394780 3.635787 3.634279 21 H 4.642454 4.400281 2.563483 2.703178 2.361788 22 C 5.344702 4.347464 3.444631 4.162174 3.151834 23 H 5.801726 4.658857 4.144164 4.905398 4.051276 24 H 6.261475 5.372017 4.226420 4.792890 3.760679 25 C 4.962501 3.715878 3.210635 4.149647 2.662256 26 C 4.730868 3.131175 3.515076 4.606603 3.237885 27 C 5.130705 4.133627 3.307634 4.101753 2.363658 28 C 4.487248 2.835291 3.714220 4.817596 3.386028 29 H 5.063661 3.417999 4.041585 5.107537 4.003265 30 C 4.909342 3.915955 3.522233 4.341264 2.567219 31 H 5.699780 4.948996 3.706409 4.264448 2.699016 32 C 4.479735 3.198464 3.629842 4.602454 3.007555 33 H 4.658282 2.928901 4.347712 5.443613 4.216415 34 H 5.353666 4.633089 4.048022 4.672473 3.017007 16 17 18 19 20 16 C 0.000000 17 H 1.118965 0.000000 18 H 1.120423 1.799184 0.000000 19 C 1.519911 2.164936 2.163898 0.000000 20 H 2.162363 2.747031 2.286217 1.118846 0.000000 21 H 2.175507 3.042638 2.764064 1.121684 1.804345 22 C 2.556899 2.590536 3.416078 1.524831 2.146911 23 H 2.971445 2.695480 3.640413 2.168147 2.356754 24 H 3.482928 3.681623 4.274647 2.155313 2.562200 25 C 2.842303 2.617149 3.921002 2.458631 3.390670 26 C 3.122810 2.407948 4.117541 3.307675 4.142063 27 C 3.522269 3.580968 4.626014 3.137087 4.185176 28 C 3.822752 3.136395 4.799364 4.330582 5.271371 29 H 3.296144 2.361225 4.105585 3.522372 4.118048 30 C 4.158892 4.108940 5.245462 4.205531 5.308941 31 H 3.936319 4.238066 4.963394 3.227730 4.189309 32 C 4.221950 3.865875 5.249535 4.662121 5.731099 33 H 4.413770 3.568194 5.256792 5.122428 5.981276 34 H 4.916810 5.016851 5.957650 4.928690 6.034014 21 22 23 24 25 21 H 0.000000 22 C 2.159166 0.000000 23 H 3.063098 1.120642 0.000000 24 H 2.349639 1.120325 1.806626 0.000000 25 C 2.874000 1.469582 2.139619 2.143180 0.000000 26 C 3.962662 2.485349 2.625348 3.366250 1.406129 27 C 3.046920 2.483143 3.405190 2.717298 1.400243 28 C 4.816535 3.731093 4.004833 4.554460 2.422566 29 H 4.396549 2.707949 2.388808 3.659268 2.154703 30 C 4.100661 3.732697 4.556669 4.101313 2.421831 31 H 2.812856 2.704490 3.748014 2.533115 2.148726 32 C 4.828578 4.210301 4.791917 4.849733 2.797917 33 H 5.709971 4.586029 4.677844 5.480412 3.394788 34 H 4.608190 4.584966 5.497415 4.801835 3.392200 26 27 28 29 30 26 C 0.000000 27 C 2.420926 0.000000 28 C 1.391910 2.791711 0.000000 29 H 1.075855 3.396500 2.141404 0.000000 30 C 2.793524 1.394535 2.419590 3.869146 0.000000 31 H 3.396931 1.075127 3.866252 4.288051 2.140593 32 C 2.423648 2.420089 1.405991 3.395961 1.399245 33 H 2.140418 3.867054 1.075532 2.461644 3.394480 34 H 3.869270 2.141871 3.396626 4.944683 1.076073 31 32 33 34 31 H 0.000000 32 C 3.388656 0.000000 33 H 4.941334 2.153955 0.000000 34 H 2.458155 2.148947 4.286864 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0794377 0.6523184 0.4998717 Leave Link 202 at Fri May 8 10:37:33 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 Fri May 8 10:37:33 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= 444.911678943 ECS= 5.749350640 EG= 0.599152074 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.260181657 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.2682108997 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:37:33 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:37:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:37:33 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 Fri May 8 10:37:34 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.331177683344777E-01 DIIS: error= 1.92D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.331177683344777E-01 IErMin= 1 ErrMin= 1.92D-02 ErrMax= 1.92D-02 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.01D-02 IDIUse=3 WtCom= 8.08D-01 WtEn= 1.92D-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=2.49D-03 MaxDP=4.36D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.379949563216542E-02 Delta-E= -0.036917263967 Rises=F Damp=F DIIS: error= 8.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.379949563216542E-02 IErMin= 2 ErrMin= 8.42D-03 ErrMax= 8.42D-03 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 1.01D-02 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.42D-02 Coeff-Com: -0.596D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.546D+00 0.155D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.67D-03 MaxDP=3.01D-02 DE=-3.69D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.118463656965559E-01 Delta-E= -0.008046870064 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.118463656965559E-01 IErMin= 3 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.180D+00-0.596D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.177D+00-0.589D+00 0.141D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=5.37D-03 DE=-8.05D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.120352500622403E-01 Delta-E= -0.000188884366 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.120352500622403E-01 IErMin= 4 ErrMin= 8.81D-05 ErrMax= 8.81D-05 EMaxC= 1.00D-01 BMatC= 5.86D-07 BMatP= 3.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-01 0.235D+00-0.616D+00 0.145D+01 Coeff: -0.692D-01 0.235D+00-0.616D+00 0.145D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=4.73D-04 DE=-1.89D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.120389284913927E-01 Delta-E= -0.000003678429 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.120389284913927E-01 IErMin= 5 ErrMin= 2.80D-05 ErrMax= 2.80D-05 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 5.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01-0.655D-01 0.178D+00-0.575D+00 0.144D+01 Coeff: 0.192D-01-0.655D-01 0.178D+00-0.575D+00 0.144D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=2.38D-04 DE=-3.68D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.120393271765806E-01 Delta-E= -0.000000398685 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.120393271765806E-01 IErMin= 6 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 7.23D-09 BMatP= 4.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-02 0.232D-01-0.639D-01 0.240D+00-0.896D+00 0.170D+01 Coeff: -0.681D-02 0.232D-01-0.639D-01 0.240D+00-0.896D+00 0.170D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=1.65D-04 DE=-3.99D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.120394280654637E-01 Delta-E= -0.000000100889 Rises=F Damp=F DIIS: error= 7.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.120394280654637E-01 IErMin= 7 ErrMin= 7.23D-06 ErrMax= 7.23D-06 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 7.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.364D-02 0.101D-01-0.466D-01 0.269D+00-0.988D+00 Coeff-Com: 0.176D+01 Coeff: 0.108D-02-0.364D-02 0.101D-01-0.466D-01 0.269D+00-0.988D+00 Coeff: 0.176D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=9.88D-05 DE=-1.01D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.120394526893506E-01 Delta-E= -0.000000024624 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.120394526893506E-01 IErMin= 8 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.102D-02 0.259D-02-0.795D-02 0.343D-01 0.969D-02 Coeff-Com: -0.487D+00 0.145D+01 Coeff: 0.307D-03-0.102D-02 0.259D-02-0.795D-02 0.343D-01 0.969D-02 Coeff: -0.487D+00 0.145D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.65D-05 DE=-2.46D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.120394556754491E-01 Delta-E= -0.000000002986 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.120394556754491E-01 IErMin= 9 ErrMin= 4.25D-07 ErrMax= 4.25D-07 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 2.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-04 0.253D-03-0.663D-03 0.238D-02-0.107D-01 0.282D-01 Coeff-Com: -0.193D-01-0.232D+00 0.123D+01 Coeff: -0.771D-04 0.253D-03-0.663D-03 0.238D-02-0.107D-01 0.282D-01 Coeff: -0.193D-01-0.232D+00 0.123D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=7.20D-06 DE=-2.99D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.120394558305179E-01 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 6.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.120394558305179E-01 IErMin=10 ErrMin= 6.80D-08 ErrMax= 6.80D-08 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-04-0.638D-04 0.161D-03-0.547D-03 0.212D-02-0.609D-02 Coeff-Com: 0.107D-01 0.208D-01-0.288D+00 0.126D+01 Coeff: 0.198D-04-0.638D-04 0.161D-03-0.547D-03 0.212D-02-0.609D-02 Coeff: 0.107D-01 0.208D-01-0.288D+00 0.126D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.79D-08 MaxDP=8.20D-07 DE=-1.55D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.120394558392718E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.120394558392718E-01 IErMin=11 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 9.74D-14 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-05 0.199D-04-0.499D-04 0.175D-03-0.786D-03 0.271D-02 Coeff-Com: -0.535D-02-0.406D-02 0.828D-01-0.488D+00 0.141D+01 Coeff: -0.619D-05 0.199D-04-0.499D-04 0.175D-03-0.786D-03 0.271D-02 Coeff: -0.535D-02-0.406D-02 0.828D-01-0.488D+00 0.141D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=3.41D-07 DE=-8.75D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.120394558384760E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.120394558392718E-01 IErMin=12 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 9.56D-15 BMatP= 9.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-05-0.103D-04 0.260D-04-0.855D-04 0.353D-03-0.116D-02 Coeff-Com: 0.231D-02 0.108D-02-0.323D-01 0.199D+00-0.770D+00 0.160D+01 Coeff: 0.317D-05-0.103D-04 0.260D-04-0.855D-04 0.353D-03-0.116D-02 Coeff: 0.231D-02 0.108D-02-0.323D-01 0.199D+00-0.770D+00 0.160D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=1.95D-07 DE= 7.96D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=7.84D-09 MaxDP=1.95D-07 DE= 7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.120394558385E-01 A.U. after 13 cycles Convg = 0.7843D-08 -V/T = 0.9999 KE=-1.242264996700D+02 PE=-8.787593438247D+02 EE= 4.757055931393D+02 Leave Link 502 at Fri May 8 10:37:34 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 Fri May 8 10:37:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:37:34 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 Fri May 8 10:37:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.85334460D-02 2.55666580D-01-4.19958394D-02 Cartesian Forces: Max 0.018271372 RMS 0.005759514 Leave Link 716 at Fri May 8 10:37:34 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:37:34 2009, MaxMem= 157286400 cpu: 0.0 (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 203.4093870797 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:37:34 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 6.402D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:37:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:37:35 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= -231.076886419614 Leave Link 401 at Fri May 8 10:37:35 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:37:37 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000179 CU -0.000676 UV -0.000206 TOTAL -230.764520 ITN= 1 MaxIt= 64 E= -230.7634590691 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7647749392 DE=-1.32D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7649331450 DE=-1.58D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7649604382 DE=-2.73D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7649661745 DE=-5.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7649696308 DE=-3.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7649702111 DE=-5.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7649704173 DE=-2.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7649705090 DE=-9.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7649705542 DE=-4.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7649705782 DE=-2.39D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7649705914 DE=-1.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7649705990 DE=-7.56D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7649706034 ( 1) 0.9365454 ( 3)-0.1593096 ( 31)-0.1483700 ( 17) 0.1393298 ( 13)-0.1169024 ( 36) 0.1138348 ( 64) 0.1127659 ( 60)-0.0422251 ( 29)-0.0413290 ( 101)-0.0399749 ( 42)-0.0344472 ( 69)-0.0344260 ( 67) 0.0344001 ( 40)-0.0331200 ( 11)-0.0321789 ( 78)-0.0314869 ( 14)-0.0314666 ( 105)-0.0273162 ( 142)-0.0263792 ( 135) 0.0149156 ( 171) 0.0145690 ( 57)-0.0140595 ( 53)-0.0138035 ( 160) 0.0127471 ( 50)-0.0115876 ( 51)-0.0113049 ( 91) 0.0111728 ( 84) 0.0108774 ( 145) 0.0106917 ( 116) 0.0103036 ( 163)-0.0100964 ( 98) 0.0096174 ( 133) 0.0088286 ( 110) 0.0079261 ( 131)-0.0077568 ( 122)-0.0071991 ( 146) 0.0071158 ( 55)-0.0067986 ( 46)-0.0066279 ( 126)-0.0064814 ( 93) 0.0064703 ( 82) 0.0060126 ( 121)-0.0059778 ( 175)-0.0050687 ( 128)-0.0041585 ( 119)-0.0038081 ( 21) 0.0018970 ( 158) 0.0017804 ( 162) 0.0017442 ( 24)-0.0017253 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195758D+01 2 0.843281D-06 0.189730D+01 3 -0.448364D-07 0.360984D-07 0.189030D+01 4 0.665689D-06 0.232853D-05 0.190763D-05 0.111048D+00 5 0.253429D-06 0.199432D-06 0.534492D-06 0.402827D-07 0.103838D+00 6 -0.547577D-06 0.423473D-07 -0.629317D-06 -0.341706D-06 -0.109711D-05 6 6 0.399372D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:38:02 2009, MaxMem= 157286400 cpu: 24.3 (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 Fri May 8 10:38:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435529 TIMES. Leave Link 702 at Fri May 8 10:38:05 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= 877824 KCalc= 0 KAssym= 607035 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:38:13 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.02203185D-02 1.88521948D-01-2.53289487D-02 Cartesian Forces: Max 0.016755295 RMS 0.003555292 Leave Link 716 at Fri May 8 10:38:13 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:38:13 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= 86.012927534 ECS= 2.336917338 EG= 0.203144686 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.552989558 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 119.8374113930 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:38:13 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 Fri May 8 10:38:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:38:13 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. Leave Link 401 at Fri May 8 10:38:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.497676779601193E-01 DIIS: error= 3.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.497676779601193E-01 IErMin= 1 ErrMin= 3.20D-03 ErrMax= 3.20D-03 EMaxC= 1.00D-01 BMatC= 5.84D-04 BMatP= 5.84D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.42D-03 MaxDP=7.28D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.478296466442032E-01 Delta-E= -0.001938031316 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.478296466442032E-01 IErMin= 2 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 8.30D-05 BMatP= 5.84D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: -0.526D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.519D+00 0.152D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=9.36D-04 MaxDP=5.10D-03 DE=-1.94D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.474274916220310E-01 Delta-E= -0.000402155022 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.474274916220310E-01 IErMin= 3 ErrMin= 2.58D-04 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 8.30D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.207D+00-0.695D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.206D+00-0.693D+00 0.149D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=1.37D-03 DE=-4.02D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.474103346154067E-01 Delta-E= -0.000017157007 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.474103346154067E-01 IErMin= 4 ErrMin= 5.02D-05 ErrMax= 5.02D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 2.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D+00 0.419D+00-0.102D+01 0.172D+01 Coeff: -0.122D+00 0.419D+00-0.102D+01 0.172D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=7.44D-05 MaxDP=5.18D-04 DE=-1.72D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.474088288323884E-01 Delta-E= -0.000001505783 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.474088288323884E-01 IErMin= 5 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-01-0.232D+00 0.574D+00-0.113D+01 0.172D+01 Coeff: 0.676D-01-0.232D+00 0.574D+00-0.113D+01 0.172D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=2.57D-04 DE=-1.51D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.474085978011800E-01 Delta-E= -0.000000231031 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.474085978011800E-01 IErMin= 6 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-01 0.133D+00-0.331D+00 0.710D+00-0.163D+01 0.215D+01 Coeff: -0.387D-01 0.133D+00-0.331D+00 0.710D+00-0.163D+01 0.215D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=1.83D-04 DE=-2.31D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.474085395728423E-01 Delta-E= -0.000000058228 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.474085395728423E-01 IErMin= 7 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.106D-01 0.270D-01-0.635D-01 0.199D+00-0.447D+00 Coeff-Com: 0.129D+01 Coeff: 0.308D-02-0.106D-01 0.270D-01-0.635D-01 0.199D+00-0.447D+00 Coeff: 0.129D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=2.83D-05 DE=-5.82D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.474085380288614E-01 Delta-E= -0.000000001544 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.474085380288614E-01 IErMin= 8 ErrMin= 3.05D-07 ErrMax= 3.05D-07 EMaxC= 1.00D-01 BMatC= 9.48D-12 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.446D-03 0.888D-03-0.178D-03-0.180D-01 0.880D-01 Coeff-Com: -0.491D+00 0.142D+01 Coeff: 0.135D-03-0.446D-03 0.888D-03-0.178D-03-0.180D-01 0.880D-01 Coeff: -0.491D+00 0.142D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=3.33D-06 DE=-1.54D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.474085379656515E-01 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 7.40D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.474085379656515E-01 IErMin= 9 ErrMin= 7.40D-08 ErrMax= 7.40D-08 EMaxC= 1.00D-01 BMatC= 4.53D-13 BMatP= 9.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-04 0.242D-03-0.539D-03 0.556D-03 0.519D-02-0.284D-01 Coeff-Com: 0.168D+00-0.614D+00 0.147D+01 Coeff: -0.719D-04 0.242D-03-0.539D-03 0.556D-03 0.519D-02-0.284D-01 Coeff: 0.168D+00-0.614D+00 0.147D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=5.17D-07 DE=-6.32D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.474085379627098E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.474085379627098E-01 IErMin=10 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 1.78D-14 BMatP= 4.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-04-0.114D-03 0.266D-03-0.368D-03-0.124D-02 0.842D-02 Coeff-Com: -0.531D-01 0.204D+00-0.599D+00 0.144D+01 Coeff: 0.337D-04-0.114D-03 0.266D-03-0.368D-03-0.124D-02 0.842D-02 Coeff: -0.531D-01 0.204D+00-0.599D+00 0.144D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=1.17D-07 DE=-2.94D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.474085379624682E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.00D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.474085379624682E-01 IErMin=11 ErrMin= 4.00D-09 ErrMax= 4.00D-09 EMaxC= 1.00D-01 BMatC= 1.26D-15 BMatP= 1.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04 0.354D-04-0.851D-04 0.139D-03 0.102D-03-0.143D-02 Coeff-Com: 0.102D-01-0.411D-01 0.139D+00-0.547D+00 0.144D+01 Coeff: -0.103D-04 0.354D-04-0.851D-04 0.139D-03 0.102D-03-0.143D-02 Coeff: 0.102D-01-0.411D-01 0.139D+00-0.547D+00 0.144D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=5.95D-09 MaxDP=4.45D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.95D-09 MaxDP=4.45D-08 DE=-2.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.474085379625E-01 A.U. after 12 cycles Convg = 0.5951D-08 -V/T = 1.0010 KE=-4.959198673869D+01 PE=-1.691631454663D+02 EE= 9.896512934988D+01 Leave Link 502 at Fri May 8 10:38:14 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 Fri May 8 10:38:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:38:14 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 Fri May 8 10:38:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.34699323D-02 2.18154415D-01-3.00565391D-02 Cartesian Forces: Max 0.035290998 RMS 0.008095343 Leave Link 716 at Fri May 8 10:38:14 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.047408537962 ONIOM: gridpoint 2 method: high system: model energy: -230.764970603375 ONIOM: gridpoint 3 method: low system: real energy: -0.012039455838 ONIOM: extrapolated energy = -230.824418597176 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.52838322D-02 2.26034112D-01-3.72682490D-02 ONIOM: Dipole moment (Debye): X= 0.0388 Y= 0.5745 Z= -0.0947 Tot= 0.5836 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:38:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.52838322D-02 2.26034112D-01-3.72682490D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001603983 -0.001755665 -0.000479602 2 1 0.000182187 -0.000443034 0.000527977 3 1 -0.000508640 -0.000619336 -0.000440852 4 6 -0.000968258 0.002533588 0.000000000 5 1 -0.000124583 0.000745537 -0.001940477 6 1 0.000124174 0.000012926 0.000769405 7 6 -0.005519529 -0.000289201 0.000758626 8 1 -0.001069902 -0.001526269 0.001958193 9 1 -0.000861500 0.001519190 0.000477423 10 6 0.000964632 0.000203737 -0.000820767 11 1 0.000569055 0.001543132 -0.001844884 12 1 -0.001269434 -0.001684765 -0.000608348 13 6 0.005006639 0.003189179 -0.001506462 14 1 -0.000218722 -0.000474849 0.000188588 15 1 -0.000483566 -0.000997400 0.001658074 16 6 0.002023362 0.002495044 0.002063655 17 1 -0.000321991 -0.000414824 -0.002363227 18 1 0.000478766 0.000857036 -0.000459924 19 6 0.000265068 0.002352025 0.000164031 20 1 0.002062567 0.000846954 -0.000728876 21 1 -0.000354119 0.001226280 -0.000061825 22 6 0.001851232 -0.004063027 -0.000263866 23 1 0.000191341 -0.001044996 -0.001327372 24 1 0.001149360 -0.001950220 0.000848124 25 6 -0.002436608 0.000602668 -0.001132745 26 6 -0.000842210 -0.001241176 0.001175414 27 6 -0.000072742 -0.001459108 0.001851049 28 6 -0.000220609 0.000211845 0.000464815 29 1 -0.000190067 -0.000220153 -0.000266230 30 6 0.000094084 0.001481773 0.001951647 31 1 0.000510461 -0.000163943 0.000353624 32 6 -0.001686470 -0.002117354 -0.000715423 33 1 -0.000182495 0.000409799 -0.000187958 34 1 0.000254534 0.000234608 -0.000061808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005519529 RMS 0.001436887 Leave Link 716 at Fri May 8 10:38:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008359181 RMS 0.001323615 Search for a local minimum. Step number 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13236D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.90D-03 DEPred=-2.46D-03 R= 7.72D-01 SS= 1.41D+00 RLast= 8.89D-01 DXNew= 5.0454D+00 2.6681D+00 Trust test= 7.72D-01 RLast= 8.89D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00227 0.00405 0.00484 0.01022 Eigenvalues --- 0.01223 0.01590 0.01840 0.01944 0.02026 Eigenvalues --- 0.02049 0.02153 0.02462 0.02593 0.02781 Eigenvalues --- 0.03056 0.03449 0.03549 0.03570 0.03992 Eigenvalues --- 0.04255 0.04608 0.04669 0.04806 0.04852 Eigenvalues --- 0.04990 0.05172 0.05420 0.05904 0.06367 Eigenvalues --- 0.06968 0.07964 0.08218 0.08304 0.08465 Eigenvalues --- 0.08612 0.08689 0.08790 0.08837 0.09095 Eigenvalues --- 0.09793 0.10866 0.11529 0.12514 0.12707 Eigenvalues --- 0.12896 0.13376 0.13738 0.15847 0.15871 Eigenvalues --- 0.15896 0.15916 0.16747 0.20596 0.21772 Eigenvalues --- 0.22256 0.22619 0.22912 0.23555 0.24679 Eigenvalues --- 0.27364 0.27647 0.27757 0.28734 0.29698 Eigenvalues --- 0.30174 0.31930 0.33554 0.36010 0.36375 Eigenvalues --- 0.37020 0.37164 0.37200 0.37214 0.37222 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37236 0.37268 0.37295 0.37407 0.37517 Eigenvalues --- 0.37639 0.38526 0.40405 0.41929 0.42569 Eigenvalues --- 0.45664 0.47815 0.48362 0.49172 0.57008 Eigenvalues --- 0.603311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.82113640D-03 EMin= 6.91625956D-04 Quartic linear search produced a step of 0.03066. Iteration 1 RMS(Cart)= 0.04978149 RMS(Int)= 0.00149572 Iteration 2 RMS(Cart)= 0.00217018 RMS(Int)= 0.00023804 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00023803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11972 0.00041 -0.00004 0.00359 0.00355 2.12327 R2 2.11915 0.00089 -0.00017 0.00265 0.00249 2.12164 R3 2.88243 0.00403 -0.00023 0.00581 0.00552 2.88794 R4 2.78613 0.00040 0.00001 -0.00911 -0.00902 2.77711 R5 2.11634 0.00176 -0.00011 0.00523 0.00512 2.12147 R6 2.12070 0.00001 -0.00010 0.00124 0.00113 2.12183 R7 2.87704 0.00008 -0.00005 -0.00406 -0.00405 2.87300 R8 2.11671 0.00183 -0.00027 0.00597 0.00569 2.12240 R9 2.11843 0.00179 -0.00008 0.00581 0.00574 2.12416 R10 2.86731 0.00756 -0.00078 0.01117 0.01021 2.87752 R11 2.11557 0.00211 -0.00018 0.00483 0.00466 2.12023 R12 2.11641 0.00167 -0.00026 0.00369 0.00342 2.11983 R13 2.86449 0.00581 -0.00016 0.00978 0.00968 2.87417 R14 2.12171 -0.00040 -0.00007 0.00028 0.00021 2.12192 R15 2.11582 0.00196 -0.00045 0.00453 0.00408 2.11991 R16 2.87247 0.00220 -0.00015 0.00012 -0.00022 2.87224 R17 2.11454 0.00198 -0.00017 0.00809 0.00792 2.12246 R18 2.11729 0.00108 -0.00028 0.00143 0.00116 2.11845 R19 2.87222 0.00247 -0.00012 0.00230 0.00223 2.87445 R20 2.11431 0.00227 -0.00047 0.00301 0.00253 2.11685 R21 2.11967 0.00027 -0.00013 0.00284 0.00271 2.12238 R22 2.88151 0.00836 -0.00034 0.01541 0.01502 2.89653 R23 2.11771 0.00162 -0.00038 0.00399 0.00361 2.12132 R24 2.11711 0.00209 -0.00001 0.00822 0.00821 2.12532 R25 2.77711 0.00523 -0.00002 0.00920 0.00925 2.78635 R26 2.65720 0.00039 0.00017 0.00084 0.00085 2.65804 R27 2.64608 0.00271 -0.00029 0.00318 0.00311 2.64918 R28 2.63033 -0.00004 -0.00003 -0.00311 -0.00327 2.62706 R29 2.03307 0.00022 -0.00005 0.00039 0.00035 2.03342 R30 2.63529 0.00199 -0.00024 0.00182 0.00180 2.63709 R31 2.03170 0.00059 -0.00001 0.00158 0.00157 2.03327 R32 2.65694 -0.00085 0.00027 -0.00031 -0.00001 2.65693 R33 2.03246 0.00026 -0.00004 0.00074 0.00070 2.03316 R34 2.64419 0.00261 -0.00038 0.00365 0.00327 2.64746 R35 2.03348 -0.00009 0.00003 0.00017 0.00019 2.03368 A1 1.87261 0.00033 -0.00005 -0.00196 -0.00217 1.87043 A2 1.90942 -0.00074 0.00013 -0.00099 -0.00074 1.90869 A3 1.93835 -0.00092 0.00004 -0.00567 -0.00507 1.93328 A4 1.90108 -0.00015 -0.00019 -0.00136 -0.00107 1.90002 A5 1.93675 -0.00095 0.00019 -0.00302 -0.00281 1.93394 A6 1.90502 0.00239 -0.00012 0.01275 0.01159 1.91660 A7 1.88568 0.00075 -0.00051 0.00577 0.00520 1.89088 A8 1.88747 0.00049 0.00022 -0.00381 -0.00307 1.88440 A9 1.99410 -0.00120 0.00011 0.00171 0.00106 1.99516 A10 1.86541 -0.00015 0.00020 0.00069 0.00079 1.86621 A11 1.92070 0.00020 -0.00016 -0.00041 -0.00011 1.92059 A12 1.90591 -0.00003 0.00015 -0.00398 -0.00387 1.90204 A13 1.91350 -0.00125 -0.00028 -0.01137 -0.01174 1.90177 A14 1.88610 0.00008 -0.00001 0.00368 0.00350 1.88960 A15 1.99856 -0.00038 -0.00011 -0.00448 -0.00422 1.99434 A16 1.85534 -0.00006 -0.00031 -0.00413 -0.00442 1.85092 A17 1.91466 0.00095 0.00056 0.00387 0.00396 1.91862 A18 1.88991 0.00070 0.00013 0.01276 0.01304 1.90295 A19 1.89645 0.00052 0.00009 0.01383 0.01439 1.91083 A20 1.93107 -0.00228 0.00060 -0.01545 -0.01463 1.91644 A21 1.95975 0.00261 -0.00068 0.01048 0.00862 1.96837 A22 1.86099 0.00035 0.00014 -0.00186 -0.00185 1.85914 A23 1.90316 -0.00117 0.00003 -0.00295 -0.00278 1.90038 A24 1.90956 -0.00013 -0.00013 -0.00441 -0.00415 1.90541 A25 1.90932 0.00047 0.00019 0.00429 0.00435 1.91367 A26 1.91610 -0.00151 -0.00004 -0.00928 -0.00951 1.90659 A27 1.97036 0.00148 -0.00099 0.00326 0.00268 1.97304 A28 1.86362 0.00006 0.00029 -0.00082 -0.00043 1.86319 A29 1.90329 -0.00029 0.00050 0.00725 0.00774 1.91103 A30 1.89805 -0.00029 0.00013 -0.00487 -0.00507 1.89299 A31 1.91670 -0.00010 -0.00060 -0.00039 -0.00092 1.91578 A32 1.90102 0.00021 0.00017 0.00354 0.00399 1.90501 A33 1.96467 0.00030 0.00031 0.00037 0.00004 1.96471 A34 1.86606 -0.00031 0.00025 -0.00545 -0.00528 1.86078 A35 1.90780 -0.00066 -0.00031 -0.00476 -0.00492 1.90288 A36 1.90493 0.00054 0.00019 0.00646 0.00686 1.91179 A37 1.90446 -0.00065 -0.00013 0.00237 0.00240 1.90685 A38 1.91934 -0.00080 0.00083 -0.00529 -0.00429 1.91505 A39 1.99374 0.00089 -0.00107 -0.00212 -0.00381 1.98993 A40 1.87243 0.00002 0.00053 -0.00171 -0.00128 1.87115 A41 1.87815 0.00059 0.00014 0.00708 0.00751 1.88566 A42 1.89162 -0.00006 -0.00020 -0.00010 -0.00024 1.89138 A43 1.90466 0.00030 -0.00021 -0.00259 -0.00273 1.90193 A44 1.88783 0.00085 -0.00042 0.00785 0.00772 1.89555 A45 1.92634 -0.00015 0.00022 -0.00490 -0.00538 1.92095 A46 1.87534 -0.00041 0.00052 -0.00182 -0.00138 1.87396 A47 1.93150 0.00009 0.00032 -0.00303 -0.00253 1.92897 A48 1.93679 -0.00066 -0.00043 0.00472 0.00450 1.94129 A49 2.08705 0.00052 0.00060 0.00205 0.00231 2.08936 A50 2.09100 0.00042 -0.00069 0.00123 0.00084 2.09184 A51 2.08098 -0.00087 -0.00012 -0.00217 -0.00231 2.07868 A52 2.09351 0.00093 -0.00005 0.00237 0.00225 2.09576 A53 2.09260 -0.00021 -0.00003 0.00065 0.00065 2.09325 A54 2.09179 -0.00074 0.00015 -0.00299 -0.00282 2.08897 A55 2.09652 -0.00021 0.00029 0.00120 0.00151 2.09802 A56 2.09248 -0.00011 0.00000 -0.00028 -0.00029 2.09219 A57 2.08756 0.00029 -0.00023 -0.00167 -0.00193 2.08563 A58 2.09523 0.00062 0.00004 0.00175 0.00194 2.09717 A59 2.09061 -0.00020 -0.00005 -0.00141 -0.00155 2.08906 A60 2.09201 -0.00042 0.00004 -0.00074 -0.00078 2.09123 A61 2.09526 -0.00038 0.00004 -0.00055 -0.00071 2.09455 A62 2.08837 0.00000 -0.00006 -0.00186 -0.00183 2.08654 A63 2.09304 0.00039 0.00004 0.00272 0.00285 2.09589 A64 2.08955 -0.00115 0.00073 -0.00302 -0.00290 2.08665 A65 2.09739 0.00127 -0.00042 0.00081 0.00098 2.09837 A66 2.08048 -0.00014 -0.00014 0.00027 0.00008 2.08056 D1 -2.99473 -0.00027 0.00114 0.05145 0.05236 -2.94237 D2 -0.98154 0.00020 0.00123 0.05328 0.05439 -0.92715 D3 1.14461 -0.00027 0.00165 0.04652 0.04788 1.19250 D4 -0.95280 -0.00038 0.00104 0.04776 0.04874 -0.90406 D5 1.06040 0.00009 0.00113 0.04959 0.05076 1.11116 D6 -3.09664 -0.00038 0.00156 0.04282 0.04426 -3.05238 D7 1.16426 -0.00018 0.00108 0.05103 0.05177 1.21603 D8 -3.10573 0.00029 0.00117 0.05287 0.05379 -3.05193 D9 -0.97958 -0.00018 0.00160 0.04610 0.04729 -0.93229 D10 3.09265 -0.00078 0.00040 -0.01312 -0.01272 3.07993 D11 -0.24026 -0.00090 0.00132 -0.02471 -0.02349 -0.26375 D12 1.01129 0.00004 0.00031 -0.00495 -0.00489 1.00640 D13 -2.32162 -0.00009 0.00124 -0.01655 -0.01565 -2.33727 D14 -1.08395 -0.00071 0.00050 -0.00960 -0.00928 -1.09323 D15 1.86633 -0.00084 0.00143 -0.02119 -0.02005 1.84628 D16 -0.32140 -0.00055 -0.00373 -0.05142 -0.05545 -0.37685 D17 -2.33656 0.00014 -0.00321 -0.04250 -0.04593 -2.38249 D18 1.83903 -0.00056 -0.00329 -0.05855 -0.06240 1.77662 D19 -2.44611 -0.00083 -0.00302 -0.05985 -0.06291 -2.50902 D20 1.82192 -0.00014 -0.00249 -0.05093 -0.05339 1.76852 D21 -0.28568 -0.00084 -0.00258 -0.06698 -0.06987 -0.35555 D22 1.79459 -0.00075 -0.00326 -0.05812 -0.06154 1.73304 D23 -0.22058 -0.00006 -0.00274 -0.04920 -0.05202 -0.27260 D24 -2.32817 -0.00076 -0.00282 -0.06525 -0.06850 -2.39667 D25 1.98036 -0.00002 -0.00446 -0.08745 -0.09181 1.88855 D26 -0.05713 0.00055 -0.00501 -0.08462 -0.08964 -0.14677 D27 -2.19619 0.00053 -0.00481 -0.07512 -0.07973 -2.27592 D28 -2.14301 -0.00120 -0.00447 -0.10273 -0.10727 -2.25028 D29 2.10268 -0.00064 -0.00502 -0.09990 -0.10509 1.99759 D30 -0.03638 -0.00066 -0.00482 -0.09040 -0.09518 -0.13157 D31 -0.12512 -0.00038 -0.00446 -0.09848 -0.10304 -0.22816 D32 -2.16262 0.00019 -0.00502 -0.09565 -0.10087 -2.26348 D33 1.98151 0.00017 -0.00481 -0.08615 -0.09096 1.89055 D34 -1.53965 -0.00052 0.00417 0.06586 0.06991 -1.46974 D35 0.50001 -0.00103 0.00462 0.06202 0.06642 0.56643 D36 2.62084 -0.00148 0.00406 0.05135 0.05500 2.67585 D37 0.56310 0.00102 0.00386 0.08798 0.09179 0.65489 D38 2.60277 0.00050 0.00430 0.08413 0.08830 2.69107 D39 -1.55959 0.00006 0.00375 0.07347 0.07688 -1.48270 D40 2.59235 0.00071 0.00397 0.08162 0.08573 2.67808 D41 -1.65117 0.00019 0.00441 0.07777 0.08224 -1.56893 D42 0.46966 -0.00026 0.00386 0.06711 0.07083 0.54049 D43 -0.59073 0.00138 0.00365 0.08207 0.08579 -0.50494 D44 1.44740 0.00107 0.00371 0.07733 0.08120 1.52861 D45 -2.72061 0.00209 0.00426 0.08819 0.09272 -2.62789 D46 -2.71682 -0.00001 0.00370 0.06927 0.07281 -2.64401 D47 -0.67869 -0.00031 0.00376 0.06453 0.06823 -0.61047 D48 1.43649 0.00071 0.00431 0.07539 0.07974 1.51622 D49 1.54027 0.00024 0.00302 0.06896 0.07190 1.61218 D50 -2.70478 -0.00007 0.00308 0.06422 0.06732 -2.63746 D51 -0.58960 0.00095 0.00363 0.07508 0.07883 -0.51077 D52 -2.47772 -0.00035 0.00122 0.01420 0.01521 -2.46251 D53 -0.42837 -0.00117 0.00225 0.01046 0.01259 -0.41578 D54 1.70279 -0.00122 0.00188 0.00481 0.00637 1.70916 D55 1.67057 0.00005 0.00200 0.01784 0.01985 1.69042 D56 -2.56327 -0.00077 0.00302 0.01410 0.01723 -2.54604 D57 -0.43211 -0.00083 0.00265 0.00845 0.01101 -0.42110 D58 -0.36478 0.00049 0.00176 0.02341 0.02511 -0.33967 D59 1.68457 -0.00034 0.00279 0.01967 0.02248 1.70705 D60 -2.46745 -0.00039 0.00242 0.01402 0.01627 -2.45119 D61 1.38499 -0.00011 -0.00283 -0.05433 -0.05717 1.32782 D62 -2.86306 0.00003 -0.00256 -0.05355 -0.05603 -2.91909 D63 -0.74118 -0.00033 -0.00322 -0.04574 -0.04888 -0.79006 D64 -0.73227 -0.00028 -0.00205 -0.06107 -0.06317 -0.79545 D65 1.30286 -0.00014 -0.00178 -0.06030 -0.06203 1.24083 D66 -2.85845 -0.00050 -0.00245 -0.05248 -0.05488 -2.91333 D67 -2.75191 -0.00058 -0.00264 -0.06271 -0.06548 -2.81740 D68 -0.71678 -0.00044 -0.00237 -0.06193 -0.06434 -0.78112 D69 1.40509 -0.00080 -0.00304 -0.05412 -0.05719 1.34790 D70 1.61134 0.00009 0.00191 0.03351 0.03520 1.64654 D71 -1.29416 -0.00008 0.00305 0.02847 0.03141 -1.26274 D72 -0.49890 -0.00025 0.00182 0.04200 0.04378 -0.45512 D73 2.87879 -0.00043 0.00296 0.03697 0.03999 2.91878 D74 -2.57924 0.00063 0.00124 0.04319 0.04425 -2.53499 D75 0.79845 0.00045 0.00238 0.03815 0.04046 0.83891 D76 -2.74566 0.00019 0.00042 -0.00990 -0.00928 -2.75494 D77 0.28549 -0.00007 0.00106 -0.00979 -0.00866 0.27684 D78 0.16120 0.00054 -0.00078 -0.00443 -0.00510 0.15610 D79 -3.09083 0.00027 -0.00014 -0.00433 -0.00448 -3.09531 D80 2.74712 -0.00012 -0.00022 0.00653 0.00611 2.75323 D81 -0.27049 0.00015 -0.00069 0.01357 0.01275 -0.25774 D82 -0.15920 -0.00047 0.00083 0.00094 0.00172 -0.15748 D83 3.10637 -0.00021 0.00036 0.00798 0.00836 3.11474 D84 0.00452 -0.00034 0.00057 -0.00336 -0.00286 0.00166 D85 3.03513 -0.00033 0.00081 -0.00758 -0.00685 3.02827 D86 -3.02668 -0.00010 -0.00005 -0.00370 -0.00370 -3.03038 D87 0.00393 -0.00010 0.00019 -0.00792 -0.00769 -0.00377 D88 -0.00902 0.00047 -0.00074 0.01071 0.00990 0.00087 D89 -3.02816 0.00035 -0.00087 0.00761 0.00683 -3.02133 D90 3.00894 0.00017 -0.00025 0.00379 0.00340 3.01233 D91 -0.01019 0.00006 -0.00038 0.00069 0.00033 -0.00986 D92 2.77963 0.00015 0.00042 0.00306 0.00342 2.78304 D93 -0.17251 0.00012 -0.00046 0.01448 0.01397 -0.15854 D94 -0.25089 0.00013 0.00019 0.00732 0.00747 -0.24342 D95 3.08016 0.00010 -0.00070 0.01875 0.01802 3.09818 D96 -2.77647 -0.00003 -0.00049 -0.00643 -0.00661 -2.78308 D97 0.17480 -0.00027 0.00055 -0.01833 -0.01767 0.15713 D98 0.24233 0.00006 -0.00036 -0.00365 -0.00386 0.23847 D99 -3.08958 -0.00018 0.00067 -0.01554 -0.01492 -3.10450 Item Value Threshold Converged? Maximum Force 0.008359 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.308384 0.001800 NO RMS Displacement 0.049666 0.001200 NO Predicted change in Energy=-1.168718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:38:14 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 -2.813279 -0.142221 0.613037 2 1 0 -3.058272 -0.000470 1.700388 3 1 0 -3.631381 -0.769254 0.168009 4 6 0 -2.798091 1.217558 -0.084294 5 1 0 -2.762171 1.045534 -1.193086 6 1 0 -3.772429 1.730466 0.135536 7 6 0 -1.654697 2.125591 0.339394 8 1 0 -1.278634 1.794169 1.344457 9 1 0 -2.064020 3.162012 0.487030 10 6 0 -0.501212 2.183983 -0.652945 11 1 0 -0.498754 3.182002 -1.165572 12 1 0 -0.650369 1.413854 -1.454827 13 6 0 0.852748 1.964881 0.004369 14 1 0 1.229255 2.935196 0.425762 15 1 0 0.733981 1.260957 0.869722 16 6 0 1.889331 1.388498 -0.946131 17 1 0 1.380720 0.766909 -1.731257 18 1 0 2.401900 2.227858 -1.484155 19 6 0 2.925495 0.534298 -0.231686 20 1 0 3.932633 0.717812 -0.686454 21 1 0 2.988002 0.837995 0.847782 22 6 0 2.643502 -0.971011 -0.294389 23 1 0 2.911203 -1.350205 -1.316481 24 1 0 3.313283 -1.492618 0.443313 25 6 0 1.222018 -1.231936 -0.002192 26 6 0 0.302590 -1.347557 -1.060371 27 6 0 0.740655 -1.087432 1.306508 28 6 0 -1.051992 -1.133108 -0.832965 29 1 0 0.656508 -1.501847 -2.064759 30 6 0 -0.618904 -0.870779 1.534633 31 1 0 1.432567 -1.022862 2.127959 32 6 0 -1.507794 -0.798089 0.454205 33 1 0 -1.736189 -1.119484 -1.663180 34 1 0 -0.961450 -0.650618 2.530799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123587 0.000000 3 H 1.122724 1.807669 0.000000 4 C 1.528234 2.176322 2.169205 0.000000 5 H 2.162280 3.090954 2.429313 1.122632 0.000000 6 H 2.157529 2.440270 2.503906 1.122825 1.804159 7 C 2.561282 2.888332 3.509527 1.520324 2.177503 8 H 2.576765 2.552357 3.672953 2.163922 3.033227 9 H 3.390461 3.530165 4.244202 2.155498 2.791001 10 C 3.515620 4.104700 4.381041 2.555971 2.588388 11 H 4.423904 4.989286 5.215765 3.211720 3.112604 12 H 3.372775 4.213513 4.035590 2.555308 2.159600 13 C 4.272015 4.694162 5.254491 3.727596 3.917491 14 H 5.084058 5.350298 6.116793 4.407941 4.703506 15 H 3.823330 4.081959 4.865238 3.658901 4.065054 16 C 5.185427 5.780318 6.031208 4.769058 4.670662 17 H 4.889975 5.663012 5.575675 4.514203 4.186980 18 H 6.100294 6.702256 6.936339 5.479071 5.305679 19 C 5.839929 6.310654 6.697135 5.766108 5.790958 20 H 6.923559 7.421974 7.756016 6.776060 6.721940 21 H 5.888191 6.163391 6.845551 5.872964 6.105138 22 C 5.593459 6.118114 6.295131 5.868979 5.839128 23 H 6.160517 6.823337 6.733990 6.380261 6.159705 24 H 6.275918 6.663592 6.987660 6.706140 6.784626 25 C 4.224880 4.768246 4.878373 4.708294 4.741188 26 C 3.736545 4.553222 4.161667 4.140865 3.890663 27 C 3.742296 3.970954 4.529031 4.446351 4.802844 28 C 2.484937 3.424311 2.790624 3.022416 2.793005 29 H 4.588965 5.498187 4.889574 4.821997 4.351590 30 C 2.489060 2.595270 3.309529 3.425044 3.963118 31 H 4.593226 4.625552 5.435925 5.273709 5.736151 32 C 1.469585 2.143163 2.142979 2.453096 2.772360 33 H 2.701172 3.783343 2.658508 3.013683 2.441502 34 H 2.713955 2.347113 3.567265 3.701627 4.470666 6 7 8 9 10 6 H 0.000000 7 C 2.163902 0.000000 8 H 2.772105 1.123128 0.000000 9 H 2.256443 1.124060 1.795274 0.000000 10 C 3.395326 1.522719 2.178521 2.167591 0.000000 11 H 3.810090 2.171895 2.972295 2.276302 1.121978 12 H 3.518061 2.175885 2.894019 2.970736 1.121766 13 C 4.632970 2.534827 2.523443 3.189611 1.520945 14 H 5.152907 2.996681 2.904384 3.301645 2.173119 15 H 4.589902 2.595115 2.135487 3.404302 2.167070 16 C 5.774295 3.841357 3.930314 4.563802 2.536425 17 H 5.564917 3.917572 4.193738 4.745898 2.590854 18 H 6.402588 4.448794 4.662130 4.970177 3.020082 19 C 6.813799 4.882265 4.663282 5.684778 3.826388 20 H 7.814674 5.852561 5.695652 6.581112 4.670093 21 H 6.856182 4.844690 4.400583 5.572623 4.029700 22 C 6.974739 5.335274 5.071015 6.312945 4.468980 23 H 7.501322 5.972482 5.875578 6.954539 4.957353 24 H 7.790398 6.146793 5.718455 7.112164 5.410134 25 C 5.808554 4.434542 4.150185 5.508554 3.880915 26 C 5.245017 4.225290 4.260740 5.322735 3.644704 27 C 5.447904 4.122687 3.518891 5.157085 4.010467 28 C 4.066795 3.515224 3.655336 4.605936 3.367321 29 H 5.908014 4.927467 5.121645 5.971975 4.113256 30 C 4.320725 3.388170 2.751973 4.410129 3.759111 31 H 6.216312 4.758457 3.987498 5.694904 4.664416 32 C 3.409356 2.929619 2.750430 3.999108 3.336426 33 H 3.937495 3.814114 4.212436 4.802301 3.668601 34 H 4.394138 3.604190 2.735872 4.464168 4.287540 11 12 13 14 15 11 H 0.000000 12 H 1.798054 0.000000 13 C 2.162568 2.166158 0.000000 14 H 2.362048 3.063345 1.122872 0.000000 15 H 3.058180 2.709858 1.121807 1.801519 0.000000 16 C 2.994622 2.590269 1.519925 2.170269 2.156020 17 H 3.112089 2.149482 2.174003 3.062212 2.725334 18 H 3.070127 3.159083 2.164424 2.350151 3.042629 19 C 4.428088 3.880271 2.529540 3.012272 2.558099 20 H 5.093033 4.698807 3.393835 3.669070 3.598342 21 H 4.658909 4.344119 2.557446 2.769394 2.293467 22 C 5.280175 4.228923 3.451887 4.216298 3.159606 23 H 5.673754 4.510428 4.119670 4.922299 4.042023 24 H 6.242772 5.268876 4.266287 4.893773 3.796946 25 C 4.878253 3.551927 3.218081 4.189056 2.685690 26 C 4.601100 2.947732 3.522583 4.627016 3.273485 27 C 5.086785 3.976978 3.320354 4.146804 2.388673 28 C 4.363126 2.652363 3.731849 4.831105 3.438079 29 H 4.907301 3.252885 4.042029 5.120360 4.031162 30 C 4.871403 3.762633 3.542377 4.373870 2.610882 31 H 5.679632 4.807552 3.711123 4.313355 2.699446 32 C 4.413951 3.045041 3.661764 4.629219 3.072114 33 H 4.503514 2.764095 4.358512 5.440402 4.264251 34 H 5.344737 4.499336 4.063865 4.699833 3.047586 16 17 18 19 20 16 C 0.000000 17 H 1.123157 0.000000 18 H 1.121036 1.799511 0.000000 19 C 1.521094 2.165445 2.170479 0.000000 20 H 2.166180 2.757950 2.293407 1.120187 0.000000 21 H 2.174455 3.039713 2.777259 1.123117 1.805728 22 C 2.561411 2.584488 3.421503 1.532777 2.160485 23 H 2.946503 2.645107 3.618017 2.174474 2.391014 24 H 3.501289 3.683614 4.288088 2.171264 2.558509 25 C 2.864088 2.647684 3.944428 2.464565 3.408396 26 C 3.164933 2.466459 4.167768 3.332826 4.193182 27 C 3.538937 3.616114 4.640979 3.125632 4.173671 28 C 3.875911 3.214821 4.863076 4.354559 5.319197 29 H 3.335457 2.404778 4.158628 3.557294 4.190418 30 C 4.189245 4.164919 5.276352 4.202010 5.307857 31 H 3.933614 4.254352 4.955215 3.197108 4.147432 32 C 4.275812 3.945754 5.310302 4.679718 5.761711 33 H 4.466379 3.643931 5.325461 5.149318 6.038642 34 H 4.937002 5.065596 5.976420 4.913623 6.014596 21 22 23 24 25 21 H 0.000000 22 C 2.166966 0.000000 23 H 3.078661 1.122553 0.000000 24 H 2.387710 1.124670 1.810752 0.000000 25 C 2.850574 1.474475 2.143523 2.154024 0.000000 26 C 3.953369 2.491663 2.621157 3.368438 1.406577 27 C 2.994706 2.489428 3.414733 2.743664 1.401888 28 C 4.799136 3.738050 3.998479 4.562210 2.423030 29 H 4.403819 2.713695 2.380455 3.653623 2.155651 30 C 4.049870 3.741479 4.562933 4.127924 2.425131 31 H 2.742448 2.708657 3.762670 2.568228 2.150718 32 C 4.800402 4.221796 4.792463 4.870860 2.801499 33 H 5.696898 4.591006 4.666015 5.483950 3.394483 34 H 4.543862 4.591298 5.503492 4.831139 3.394335 26 27 28 29 30 26 C 0.000000 27 C 2.421091 0.000000 28 C 1.390178 2.791598 0.000000 29 H 1.076039 3.397685 2.138284 0.000000 30 C 2.794729 1.395486 2.421136 3.870471 0.000000 31 H 3.398193 1.075960 3.866815 4.290754 2.140957 32 C 2.423499 2.421914 1.405988 3.394799 1.400976 33 H 2.138228 3.867149 1.075904 2.456109 3.396496 34 H 3.870403 2.141695 3.399398 4.945860 1.076176 31 32 33 34 31 H 0.000000 32 C 3.390825 0.000000 33 H 4.941972 2.153783 0.000000 34 H 2.456046 2.152320 4.290632 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0867335 0.6476942 0.4987880 Leave Link 202 at Fri May 8 10:38:14 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 Fri May 8 10:38:14 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= 444.678101342 ECS= 5.720047360 EG= 0.598901962 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.997050664 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.0050799066 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:38:14 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:38:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:38:15 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 Fri May 8 10:38:15 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.259144688743618E-02 DIIS: error= 9.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.259144688743618E-02 IErMin= 1 ErrMin= 9.96D-03 ErrMax= 9.96D-03 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 2.27D-03 IDIUse=3 WtCom= 9.00D-01 WtEn= 9.96D-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=1.20D-03 MaxDP=2.23D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.110949999007062E-01 Delta-E= -0.008503553013 Rises=F Damp=F DIIS: error= 4.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.110949999007062E-01 IErMin= 2 ErrMin= 4.39D-03 ErrMax= 4.39D-03 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 2.27D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.39D-02 Coeff-Com: -0.616D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.589D+00 0.159D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.43D-04 MaxDP=1.58D-02 DE=-8.50D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.130360787665040E-01 Delta-E= -0.001941078866 Rises=F Damp=F DIIS: error= 5.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.130360787665040E-01 IErMin= 3 ErrMin= 5.60D-04 ErrMax= 5.60D-04 EMaxC= 1.00D-01 BMatC= 6.96D-06 BMatP= 3.79D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.60D-03 Coeff-Com: 0.182D+00-0.575D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.181D+00-0.572D+00 0.139D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=2.46D-03 DE=-1.94D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.130752888348979E-01 Delta-E= -0.000039210068 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.130752888348979E-01 IErMin= 4 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 6.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-01 0.220D+00-0.593D+00 0.144D+01 Coeff: -0.683D-01 0.220D+00-0.593D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=2.23D-04 DE=-3.92D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.130760207041476E-01 Delta-E= -0.000000731869 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.130760207041476E-01 IErMin= 5 ErrMin= 7.86D-06 ErrMax= 7.86D-06 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-01-0.618D-01 0.172D+00-0.545D+00 0.142D+01 Coeff: 0.191D-01-0.618D-01 0.172D+00-0.545D+00 0.142D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=3.82D-05 DE=-7.32D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.130760544659552E-01 Delta-E= -0.000000033762 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.130760544659552E-01 IErMin= 6 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-02 0.114D-01-0.319D-01 0.113D+00-0.440D+00 0.135D+01 Coeff: -0.351D-02 0.114D-01-0.319D-01 0.113D+00-0.440D+00 0.135D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=7.80D-06 DE=-3.38D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.130760558542988E-01 Delta-E= -0.000000001388 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.130760558542988E-01 IErMin= 7 ErrMin= 3.39D-07 ErrMax= 3.39D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.503D-03-0.129D-02 0.158D-02 0.236D-01-0.257D+00 Coeff-Com: 0.123D+01 Coeff: -0.158D-03 0.503D-03-0.129D-02 0.158D-02 0.236D-01-0.257D+00 Coeff: 0.123D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.79D-06 DE=-1.39D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.130760559497958E-01 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.130760559497958E-01 IErMin= 8 ErrMin= 2.08D-07 ErrMax= 2.08D-07 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.119D-02 0.326D-02-0.988D-02 0.224D-01 0.307D-01 Coeff-Com: -0.681D+00 0.164D+01 Coeff: 0.367D-03-0.119D-02 0.326D-02-0.988D-02 0.224D-01 0.307D-01 Coeff: -0.681D+00 0.164D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.04D-06 DE=-9.55D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.130760559741248E-01 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.130760559741248E-01 IErMin= 9 ErrMin= 9.85D-08 ErrMax= 9.85D-08 EMaxC= 1.00D-01 BMatC= 3.74D-13 BMatP= 2.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03 0.596D-03-0.165D-02 0.533D-02-0.163D-01 0.213D-01 Coeff-Com: 0.202D+00-0.923D+00 0.171D+01 Coeff: -0.184D-03 0.596D-03-0.165D-02 0.533D-02-0.163D-01 0.213D-01 Coeff: 0.202D+00-0.923D+00 0.171D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=6.77D-08 MaxDP=1.23D-06 DE=-2.43D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.130760559823102E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.130760559823102E-01 IErMin=10 ErrMin= 3.81D-08 ErrMax= 3.81D-08 EMaxC= 1.00D-01 BMatC= 5.68D-14 BMatP= 3.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-04-0.121D-03 0.340D-03-0.110D-02 0.381D-02-0.101D-01 Coeff-Com: -0.530D-02 0.176D+00-0.715D+00 0.155D+01 Coeff: 0.373D-04-0.121D-03 0.340D-03-0.110D-02 0.381D-02-0.101D-01 Coeff: -0.530D-02 0.176D+00-0.715D+00 0.155D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=4.91D-07 DE=-8.19D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.130760559817418E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin=-0.130760559823102E-01 IErMin=11 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 8.49D-15 BMatP= 5.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-06-0.629D-06 0.156D-06-0.829D-05 0.142D-04 0.187D-03 Coeff-Com: -0.294D-02 0.562D-02 0.504D-01-0.461D+00 0.141D+01 Coeff: 0.232D-06-0.629D-06 0.156D-06-0.829D-05 0.142D-04 0.187D-03 Coeff: -0.294D-02 0.562D-02 0.504D-01-0.461D+00 0.141D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=1.72D-07 DE= 5.68D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.40D-09 MaxDP=1.72D-07 DE= 5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.130760559817E-01 A.U. after 12 cycles Convg = 0.8397D-08 -V/T = 0.9999 KE=-1.241990022027D+02 PE=-8.783091887352D+02 EE= 4.754900349753D+02 Leave Link 502 at Fri May 8 10:38:15 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 Fri May 8 10:38:15 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 Fri May 8 10:38:15 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 Fri May 8 10:38:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21284213D-02 2.53833855D-01-3.85304266D-02 Cartesian Forces: Max 0.018104475 RMS 0.005767924 Leave Link 716 at Fri May 8 10:38:15 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:38:15 2009, MaxMem= 157286400 cpu: 0.0 (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 203.3294094907 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:38:16 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 6.397D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:38:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:38:16 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= -231.076857252410 Leave Link 401 at Fri May 8 10:38:17 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:38:19 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000020 CU -0.000042 UV -0.000022 TOTAL -230.765405 ITN= 1 MaxIt= 64 E= -230.7653207577 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7654284890 DE=-1.08D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7654406021 DE=-1.21D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7654427596 DE=-2.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7654432959 DE=-5.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7654434612 DE=-1.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7654435210 DE=-5.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7654435458 DE=-2.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7654435571 DE=-1.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7654435628 DE=-5.65D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7654435658 ( 1) 0.9365103 ( 3)-0.1595672 ( 31)-0.1481947 ( 17) 0.1393280 ( 13)-0.1169119 ( 36) 0.1139137 ( 64) 0.1127936 ( 60)-0.0422568 ( 29)-0.0413532 ( 101)-0.0400045 ( 42)-0.0344949 ( 69)-0.0344566 ( 67) 0.0344027 ( 40)-0.0330977 ( 11)-0.0321732 ( 78)-0.0314640 ( 14)-0.0314104 ( 105)-0.0273521 ( 142)-0.0263746 ( 135) 0.0149382 ( 171) 0.0145738 ( 57)-0.0140717 ( 53)-0.0138228 ( 160) 0.0127593 ( 50)-0.0116025 ( 51)-0.0113171 ( 91) 0.0111700 ( 84) 0.0108721 ( 145) 0.0106972 ( 116) 0.0103075 ( 163)-0.0101051 ( 98) 0.0096364 ( 133) 0.0088243 ( 110) 0.0079440 ( 131)-0.0077623 ( 122)-0.0072037 ( 146) 0.0071021 ( 55)-0.0067702 ( 46)-0.0066170 ( 126)-0.0064895 ( 93) 0.0064764 ( 82) 0.0060277 ( 121)-0.0059827 ( 175)-0.0050736 ( 128)-0.0041518 ( 119)-0.0038031 ( 21)-0.0020379 ( 24) 0.0018583 ( 158) 0.0017821 ( 162) 0.0017431 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195753D+01 2 -0.178106D-06 0.189739D+01 3 0.697091D-07 0.349294D-07 0.189011D+01 4 -0.252699D-06 -0.358371D-07 -0.115819D-05 0.111249D+00 5 -0.335782D-06 0.192652D-07 0.206640D-06 0.340861D-07 0.103740D+00 6 0.418505D-06 -0.351804D-06 0.135948D-05 0.200279D-06 0.223932D-06 6 6 0.399743D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:38:38 2009, MaxMem= 157286400 cpu: 19.5 (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 Fri May 8 10:38:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435223 TIMES. Leave Link 702 at Fri May 8 10:38:42 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= 877606 KCalc= 0 KAssym= 607253 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:38:50 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.10116485D-02 1.91430087D-01-2.55800878D-02 Cartesian Forces: Max 0.016600633 RMS 0.003688840 Leave Link 716 at Fri May 8 10:38:50 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:38:50 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= 85.988242669 ECS= 2.333791450 EG= 0.203226397 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.525260516 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 119.8096823506 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:38:50 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 Fri May 8 10:38:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:38:50 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. Leave Link 401 at Fri May 8 10:38:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.473176684635064E-01 DIIS: error= 9.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.473176684635064E-01 IErMin= 1 ErrMin= 9.88D-04 ErrMax= 9.88D-04 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 4.04D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.91D-04 MaxDP=2.17D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.471772809360118E-01 Delta-E= -0.000140387527 Rises=F Damp=F DIIS: error= 4.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.471772809360118E-01 IErMin= 2 ErrMin= 4.58D-04 ErrMax= 4.58D-04 EMaxC= 1.00D-01 BMatC= 6.10D-06 BMatP= 4.04D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03 Coeff-Com: -0.538D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.535D+00 0.154D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=1.52D-03 DE=-1.40D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.471449777534758E-01 Delta-E= -0.000032303183 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.471449777534758E-01 IErMin= 3 ErrMin= 9.30D-05 ErrMax= 9.30D-05 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 6.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D+00-0.757D+00 0.153D+01 Coeff: 0.226D+00-0.757D+00 0.153D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=7.03D-05 MaxDP=3.84D-04 DE=-3.23D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.471434550977250E-01 Delta-E= -0.000001522656 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.471434550977250E-01 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.394D+00-0.890D+00 0.161D+01 Coeff: -0.115D+00 0.394D+00-0.890D+00 0.161D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=6.80D-05 DE=-1.52D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.471434091868446E-01 Delta-E= -0.000000045911 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.471434091868446E-01 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 6.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-01-0.860D-01 0.199D+00-0.426D+00 0.129D+01 Coeff: 0.250D-01-0.860D-01 0.199D+00-0.426D+00 0.129D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=7.96D-06 DE=-4.59D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.471434085649207E-01 Delta-E= -0.000000000622 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.471434085649207E-01 IErMin= 6 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 7.00D-12 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-02 0.155D-01-0.363D-01 0.867D-01-0.417D+00 0.136D+01 Coeff: -0.449D-02 0.155D-01-0.363D-01 0.867D-01-0.417D+00 0.136D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=1.97D-06 DE=-6.22D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.471434085120563E-01 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.471434085120563E-01 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 9.53D-13 BMatP= 7.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.450D-03 0.128D-02-0.688D-02 0.939D-01-0.654D+00 Coeff-Com: 0.157D+01 Coeff: 0.120D-03-0.450D-03 0.128D-02-0.688D-02 0.939D-01-0.654D+00 Coeff: 0.157D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=1.40D-06 DE=-5.29D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.471434085016540E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.471434085016540E-01 IErMin= 8 ErrMin= 7.58D-08 ErrMax= 7.58D-08 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 9.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.140D-02 0.311D-02-0.452D-02-0.235D-01 0.321D+00 Coeff-Com: -0.110D+01 0.181D+01 Coeff: 0.412D-03-0.140D-02 0.311D-02-0.452D-02-0.235D-01 0.321D+00 Coeff: -0.110D+01 0.181D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=8.43D-07 DE=-1.04D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.471434084991955E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.471434084991955E-01 IErMin= 9 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 2.40D-14 BMatP= 1.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-03 0.126D-02-0.286D-02 0.517D-02 0.107D-02-0.135D+00 Coeff-Com: 0.596D+00-0.144D+01 0.198D+01 Coeff: -0.370D-03 0.126D-02-0.286D-02 0.517D-02 0.107D-02-0.135D+00 Coeff: 0.596D+00-0.144D+01 0.198D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=4.46D-07 DE=-2.46D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.471434084989681E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.55D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.471434084989681E-01 IErMin=10 ErrMin= 5.55D-09 ErrMax= 5.55D-09 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 2.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.422D-03 0.950D-03-0.175D-02 0.582D-03 0.365D-01 Coeff-Com: -0.174D+00 0.472D+00-0.845D+00 0.151D+01 Coeff: 0.124D-03-0.422D-03 0.950D-03-0.175D-02 0.582D-03 0.365D-01 Coeff: -0.174D+00 0.472D+00-0.845D+00 0.151D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=8.16D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.471434084988687E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.10D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.471434084988687E-01 IErMin=11 ErrMin= 1.10D-09 ErrMax= 1.10D-09 EMaxC= 1.00D-01 BMatC= 1.07D-16 BMatP= 1.47D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-04 0.110D-03-0.246D-03 0.450D-03-0.607D-04-0.103D-01 Coeff-Com: 0.488D-01-0.136D+00 0.262D+00-0.650D+00 0.149D+01 Coeff: -0.324D-04 0.110D-03-0.246D-03 0.450D-03-0.607D-04-0.103D-01 Coeff: 0.488D-01-0.136D+00 0.262D+00-0.650D+00 0.149D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.05D-09 MaxDP=1.31D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=2.05D-09 MaxDP=1.31D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.471434084989E-01 A.U. after 12 cycles Convg = 0.2046D-08 -V/T = 1.0010 KE=-4.958916109665D+01 PE=-1.691155500890D+02 EE= 9.894217224353D+01 Leave Link 502 at Fri May 8 10:38:51 2009, MaxMem= 157286400 cpu: 0.0 (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 Fri May 8 10:38:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:38:51 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 Fri May 8 10:38:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.81174935D-02 2.21303189D-01-2.99101611D-02 Cartesian Forces: Max 0.034406242 RMS 0.008235828 Leave Link 716 at Fri May 8 10:38:51 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.047143408499 ONIOM: gridpoint 2 method: high system: model energy: -230.765443565753 ONIOM: gridpoint 3 method: low system: real energy: -0.013076055982 ONIOM: extrapolated energy = -230.825663030234 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.50225762D-02 2.23960753D-01-3.42003534D-02 ONIOM: Dipole moment (Debye): X= 0.0382 Y= 0.5693 Z= -0.0869 Tot= 0.5771 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:38:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.50225762D-02 2.23960753D-01-3.42003534D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002704492 0.000486150 0.000403680 2 1 0.000060361 -0.000045788 -0.000477742 3 1 -0.000279741 0.000085590 -0.000249055 4 6 -0.001763968 0.000618327 -0.001132051 5 1 -0.000072211 0.000600221 0.000142708 6 1 0.000220182 -0.000432983 0.000389015 7 6 -0.000451263 0.001084474 0.001697096 8 1 -0.000178347 -0.000535054 0.000026642 9 1 0.000872687 -0.000336749 -0.001018500 10 6 0.001092755 0.000851244 0.000569810 11 1 -0.000491722 -0.000192084 0.000067939 12 1 -0.000524254 -0.001398374 0.000078773 13 6 -0.000229594 0.002196817 -0.000325965 14 1 -0.000549065 -0.000831741 -0.000678227 15 1 -0.000853594 -0.000164690 0.001324152 16 6 0.000437256 0.000186953 -0.000331487 17 1 0.000571819 0.000485303 -0.000544745 18 1 0.000612601 0.000287215 0.000439912 19 6 -0.000456342 -0.001439970 0.000871938 20 1 0.000665414 -0.000247007 -0.000442475 21 1 0.000059621 0.000273092 -0.000860740 22 6 0.000255837 -0.000504997 0.000307777 23 1 -0.000027927 -0.000375797 0.000123062 24 1 -0.001252365 0.000461869 -0.000983781 25 6 0.000719609 0.001377541 -0.000685884 26 6 0.001958082 -0.000954004 0.000531970 27 6 0.000506968 -0.000341560 0.001143420 28 6 -0.001491363 0.000104249 0.000661650 29 1 0.000058929 -0.000034785 -0.000064493 30 6 0.000610077 0.000660152 0.000398402 31 1 0.000227791 -0.000362073 -0.000192098 32 6 0.002636285 -0.001525240 -0.001084430 33 1 -0.000193018 0.000032446 0.000135034 34 1 -0.000047005 -0.000068748 -0.000241305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704492 RMS 0.000814157 Leave Link 716 at Fri May 8 10:38:52 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 0.003952458 RMS 0.000536905 Search for a local minimum. Step number 18 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53691D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -1.24D-03 DEPred=-1.17D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 5.44D-01 DXNew= 5.0454D+00 1.6322D+00 Trust test= 1.06D+00 RLast= 5.44D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00197 0.00413 0.00477 0.00981 Eigenvalues --- 0.01223 0.01556 0.01822 0.01942 0.02016 Eigenvalues --- 0.02061 0.02176 0.02444 0.02604 0.02779 Eigenvalues --- 0.03046 0.03453 0.03536 0.03570 0.04000 Eigenvalues --- 0.04284 0.04575 0.04687 0.04781 0.04854 Eigenvalues --- 0.04969 0.05177 0.05392 0.05941 0.06346 Eigenvalues --- 0.06887 0.08113 0.08198 0.08313 0.08522 Eigenvalues --- 0.08596 0.08702 0.08831 0.08899 0.09077 Eigenvalues --- 0.09649 0.10874 0.11549 0.12237 0.12731 Eigenvalues --- 0.12918 0.13463 0.13717 0.15836 0.15870 Eigenvalues --- 0.15898 0.15929 0.16756 0.20424 0.21563 Eigenvalues --- 0.22217 0.22652 0.22906 0.23452 0.24128 Eigenvalues --- 0.27364 0.27655 0.27775 0.28771 0.29979 Eigenvalues --- 0.30227 0.32536 0.34309 0.36365 0.36764 Eigenvalues --- 0.37026 0.37145 0.37184 0.37213 0.37220 Eigenvalues --- 0.37223 0.37228 0.37230 0.37230 0.37231 Eigenvalues --- 0.37237 0.37267 0.37288 0.37374 0.37576 Eigenvalues --- 0.37806 0.39267 0.41026 0.41857 0.43305 Eigenvalues --- 0.45015 0.47373 0.48095 0.52060 0.55995 Eigenvalues --- 0.578561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05382717D-03 EMin= 7.17210724D-04 Quartic linear search produced a step of 0.54739. Iteration 1 RMS(Cart)= 0.07242451 RMS(Int)= 0.00329571 Iteration 2 RMS(Cart)= 0.00489303 RMS(Int)= 0.00063335 Iteration 3 RMS(Cart)= 0.00001224 RMS(Int)= 0.00063327 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12327 -0.00048 0.00195 -0.00089 0.00105 2.12433 R2 2.12164 0.00025 0.00136 -0.00082 0.00055 2.12219 R3 2.88794 0.00086 0.00302 -0.00235 0.00053 2.88847 R4 2.77711 0.00395 -0.00494 0.00814 0.00350 2.78061 R5 2.12147 -0.00024 0.00280 -0.00231 0.00050 2.12196 R6 2.12183 -0.00031 0.00062 -0.00151 -0.00089 2.12094 R7 2.87300 0.00101 -0.00221 0.00261 0.00040 2.87339 R8 2.12240 0.00012 0.00312 -0.00258 0.00053 2.12294 R9 2.12416 -0.00076 0.00314 -0.00358 -0.00044 2.12372 R10 2.87752 0.00045 0.00559 -0.00861 -0.00353 2.87399 R11 2.12023 -0.00020 0.00255 -0.00309 -0.00054 2.11969 R12 2.11983 0.00097 0.00187 0.00112 0.00300 2.12283 R13 2.87417 0.00007 0.00530 -0.01056 -0.00525 2.86892 R14 2.12192 -0.00116 0.00012 -0.00437 -0.00426 2.11767 R15 2.11991 0.00122 0.00224 0.00169 0.00392 2.12383 R16 2.87224 0.00226 -0.00012 0.00579 0.00516 2.87741 R17 2.12246 -0.00015 0.00434 -0.00085 0.00349 2.12595 R18 2.11845 0.00028 0.00063 -0.00061 0.00002 2.11847 R19 2.87445 0.00088 0.00122 0.00406 0.00533 2.87978 R20 2.11685 0.00074 0.00139 0.00051 0.00190 2.11874 R21 2.12238 -0.00075 0.00148 -0.00262 -0.00114 2.12125 R22 2.89653 -0.00009 0.00822 -0.00624 0.00190 2.89843 R23 2.12132 0.00001 0.00198 -0.00148 0.00050 2.12182 R24 2.12532 -0.00161 0.00449 -0.00524 -0.00074 2.12458 R25 2.78635 -0.00126 0.00506 -0.00508 0.00029 2.78665 R26 2.65804 -0.00078 0.00046 -0.00074 -0.00069 2.65735 R27 2.64918 0.00053 0.00170 -0.00052 0.00178 2.65096 R28 2.62706 0.00139 -0.00179 0.00326 0.00106 2.62812 R29 2.03342 0.00008 0.00019 0.00011 0.00030 2.03372 R30 2.63709 0.00079 0.00098 0.00035 0.00206 2.63914 R31 2.03327 -0.00002 0.00086 -0.00044 0.00042 2.03369 R32 2.65693 -0.00072 0.00000 -0.00139 -0.00139 2.65554 R33 2.03316 0.00002 0.00038 -0.00003 0.00035 2.03351 R34 2.64746 0.00127 0.00179 0.00113 0.00305 2.65051 R35 2.03368 -0.00022 0.00011 -0.00058 -0.00047 2.03321 A1 1.87043 0.00011 -0.00119 0.00098 -0.00057 1.86986 A2 1.90869 -0.00039 -0.00040 -0.00422 -0.00436 1.90433 A3 1.93328 -0.00011 -0.00278 -0.00212 -0.00344 1.92984 A4 1.90002 -0.00015 -0.00058 -0.00265 -0.00204 1.89798 A5 1.93394 -0.00004 -0.00154 0.00262 0.00114 1.93508 A6 1.91660 0.00055 0.00634 0.00514 0.00891 1.92551 A7 1.89088 0.00036 0.00285 0.00132 0.00420 1.89508 A8 1.88440 0.00017 -0.00168 -0.00211 -0.00238 1.88202 A9 1.99516 -0.00072 0.00058 -0.00209 -0.00389 1.99127 A10 1.86621 -0.00007 0.00043 0.00326 0.00335 1.86955 A11 1.92059 0.00000 -0.00006 -0.00408 -0.00278 1.91781 A12 1.90204 0.00031 -0.00212 0.00410 0.00198 1.90402 A13 1.90177 0.00006 -0.00642 0.00074 -0.00618 1.89559 A14 1.88960 0.00039 0.00192 0.00752 0.00916 1.89876 A15 1.99434 -0.00046 -0.00231 -0.00533 -0.00655 1.98779 A16 1.85092 0.00026 -0.00242 0.01115 0.00890 1.85982 A17 1.91862 0.00010 0.00217 -0.00730 -0.00627 1.91235 A18 1.90295 -0.00029 0.00714 -0.00527 0.00223 1.90518 A19 1.91083 -0.00023 0.00788 0.00104 0.01022 1.92105 A20 1.91644 -0.00072 -0.00801 -0.00343 -0.01102 1.90542 A21 1.96837 0.00044 0.00472 -0.00815 -0.00659 1.96178 A22 1.85914 0.00033 -0.00101 0.00847 0.00708 1.86622 A23 1.90038 0.00005 -0.00152 0.00892 0.00831 1.90869 A24 1.90541 0.00013 -0.00227 -0.00579 -0.00733 1.89808 A25 1.91367 0.00009 0.00238 -0.00451 -0.00236 1.91131 A26 1.90659 -0.00113 -0.00520 -0.00563 -0.01142 1.89518 A27 1.97304 0.00066 0.00147 -0.00401 -0.00123 1.97181 A28 1.86319 0.00006 -0.00024 0.00251 0.00244 1.86563 A29 1.91103 -0.00038 0.00423 -0.00213 0.00205 1.91308 A30 1.89299 0.00067 -0.00277 0.01433 0.01076 1.90374 A31 1.91578 -0.00018 -0.00050 0.00387 0.00382 1.91960 A32 1.90501 -0.00013 0.00218 -0.00431 -0.00136 1.90365 A33 1.96471 0.00112 0.00002 0.00662 0.00457 1.96928 A34 1.86078 0.00012 -0.00289 0.00089 -0.00232 1.85846 A35 1.90288 -0.00054 -0.00269 -0.00242 -0.00471 1.89817 A36 1.91179 -0.00044 0.00376 -0.00495 -0.00039 1.91141 A37 1.90685 -0.00006 0.00131 0.00394 0.00581 1.91266 A38 1.91505 -0.00042 -0.00235 0.00038 -0.00169 1.91336 A39 1.98993 0.00067 -0.00208 -0.00272 -0.00626 1.98367 A40 1.87115 0.00010 -0.00070 0.00071 -0.00020 1.87095 A41 1.88566 -0.00023 0.00411 -0.00254 0.00218 1.88784 A42 1.89138 -0.00008 -0.00013 0.00035 0.00047 1.89185 A43 1.90193 0.00061 -0.00149 0.00499 0.00358 1.90551 A44 1.89555 0.00017 0.00423 0.00014 0.00492 1.90048 A45 1.92095 -0.00043 -0.00295 -0.00561 -0.00973 1.91122 A46 1.87396 -0.00016 -0.00076 0.00174 0.00082 1.87478 A47 1.92897 0.00007 -0.00138 0.00002 -0.00117 1.92780 A48 1.94129 -0.00024 0.00246 -0.00096 0.00200 1.94329 A49 2.08936 -0.00033 0.00126 -0.00091 -0.00092 2.08844 A50 2.09184 0.00016 0.00046 0.00244 0.00407 2.09591 A51 2.07868 0.00023 -0.00126 0.00194 0.00056 2.07924 A52 2.09576 0.00018 0.00123 -0.00004 0.00119 2.09696 A53 2.09325 -0.00012 0.00035 -0.00054 -0.00019 2.09306 A54 2.08897 -0.00006 -0.00154 0.00063 -0.00093 2.08804 A55 2.09802 -0.00046 0.00082 -0.00285 -0.00195 2.09607 A56 2.09219 -0.00012 -0.00016 -0.00022 -0.00041 2.09178 A57 2.08563 0.00058 -0.00106 0.00379 0.00266 2.08829 A58 2.09717 0.00009 0.00106 -0.00195 -0.00045 2.09671 A59 2.08906 0.00020 -0.00085 0.00261 0.00154 2.09060 A60 2.09123 -0.00029 -0.00043 -0.00040 -0.00104 2.09020 A61 2.09455 0.00028 -0.00039 0.00153 0.00073 2.09528 A62 2.08654 -0.00001 -0.00100 0.00028 -0.00056 2.08598 A63 2.09589 -0.00024 0.00156 -0.00137 0.00038 2.09627 A64 2.08665 -0.00039 -0.00159 0.00243 -0.00084 2.08581 A65 2.09837 0.00075 0.00053 -0.00081 0.00143 2.09980 A66 2.08056 -0.00033 0.00004 0.00048 0.00042 2.08098 D1 -2.94237 -0.00012 0.02866 0.04767 0.07571 -2.86665 D2 -0.92715 0.00007 0.02977 0.05107 0.08057 -0.84657 D3 1.19250 0.00012 0.02621 0.05340 0.07884 1.27133 D4 -0.90406 -0.00029 0.02668 0.04499 0.07146 -0.83260 D5 1.11116 -0.00010 0.02779 0.04839 0.07632 1.18748 D6 -3.05238 -0.00005 0.02423 0.05072 0.07459 -2.97780 D7 1.21603 -0.00008 0.02834 0.04973 0.07713 1.29316 D8 -3.05193 0.00010 0.02945 0.05314 0.08199 -2.96995 D9 -0.93229 0.00015 0.02589 0.05547 0.08025 -0.85204 D10 3.07993 -0.00023 -0.00696 -0.01641 -0.02343 3.05650 D11 -0.26375 -0.00014 -0.01286 -0.00442 -0.01757 -0.28132 D12 1.00640 -0.00028 -0.00267 -0.01795 -0.02124 0.98517 D13 -2.33727 -0.00019 -0.00857 -0.00596 -0.01538 -2.35265 D14 -1.09323 -0.00043 -0.00508 -0.01967 -0.02527 -1.11850 D15 1.84628 -0.00034 -0.01098 -0.00768 -0.01941 1.82687 D16 -0.37685 -0.00014 -0.03035 -0.05313 -0.08413 -0.46098 D17 -2.38249 -0.00068 -0.02514 -0.07068 -0.09626 -2.47876 D18 1.77662 -0.00028 -0.03416 -0.06588 -0.10145 1.67517 D19 -2.50902 -0.00009 -0.03444 -0.05025 -0.08474 -2.59376 D20 1.76852 -0.00063 -0.02923 -0.06780 -0.09687 1.67165 D21 -0.35555 -0.00023 -0.03825 -0.06300 -0.10206 -0.45761 D22 1.73304 -0.00018 -0.03369 -0.05425 -0.08834 1.64470 D23 -0.27260 -0.00072 -0.02848 -0.07179 -0.10048 -0.37308 D24 -2.39667 -0.00032 -0.03749 -0.06700 -0.10567 -2.50234 D25 1.88855 -0.00032 -0.05026 -0.08550 -0.13525 1.75330 D26 -0.14677 -0.00017 -0.04907 -0.09437 -0.14332 -0.29008 D27 -2.27592 -0.00012 -0.04364 -0.07886 -0.12183 -2.39775 D28 -2.25028 -0.00049 -0.05872 -0.09402 -0.15269 -2.40297 D29 1.99759 -0.00034 -0.05753 -0.10288 -0.16076 1.83683 D30 -0.13157 -0.00030 -0.05210 -0.08737 -0.13927 -0.27084 D31 -0.22816 -0.00030 -0.05640 -0.08770 -0.14425 -0.37241 D32 -2.26348 -0.00015 -0.05521 -0.09657 -0.15231 -2.41579 D33 1.89055 -0.00010 -0.04979 -0.08106 -0.13083 1.75972 D34 -1.46974 0.00000 0.03827 0.06226 0.10018 -1.36956 D35 0.56643 -0.00052 0.03636 0.05948 0.09529 0.66172 D36 2.67585 -0.00003 0.03011 0.07109 0.10012 2.77597 D37 0.65489 0.00004 0.05024 0.06448 0.11467 0.76956 D38 2.69107 -0.00049 0.04834 0.06170 0.10978 2.80085 D39 -1.48270 0.00001 0.04209 0.07331 0.11461 -1.36809 D40 2.67808 0.00053 0.04693 0.07633 0.12365 2.80174 D41 -1.56893 0.00001 0.04502 0.07355 0.11876 -1.45017 D42 0.54049 0.00050 0.03877 0.08516 0.12359 0.66408 D43 -0.50494 0.00062 0.04696 0.07460 0.12181 -0.38314 D44 1.52861 0.00059 0.04445 0.07539 0.12040 1.64901 D45 -2.62789 0.00068 0.05075 0.07046 0.12199 -2.50590 D46 -2.64401 0.00033 0.03986 0.08474 0.12421 -2.51981 D47 -0.61047 0.00030 0.03735 0.08553 0.12280 -0.48766 D48 1.51622 0.00039 0.04365 0.08060 0.12440 1.64062 D49 1.61218 0.00009 0.03936 0.07491 0.11407 1.72625 D50 -2.63746 0.00006 0.03685 0.07570 0.11266 -2.52479 D51 -0.51077 0.00015 0.04315 0.07077 0.11426 -0.39651 D52 -2.46251 -0.00027 0.00833 -0.01784 -0.00990 -2.47241 D53 -0.41578 -0.00042 0.00689 -0.01446 -0.00773 -0.42352 D54 1.70916 -0.00037 0.00349 -0.01562 -0.01270 1.69646 D55 1.69042 -0.00040 0.01087 -0.02547 -0.01448 1.67594 D56 -2.54604 -0.00055 0.00943 -0.02209 -0.01231 -2.55835 D57 -0.42110 -0.00051 0.00603 -0.02325 -0.01727 -0.43837 D58 -0.33967 0.00001 0.01374 -0.02239 -0.00884 -0.34851 D59 1.70705 -0.00014 0.01231 -0.01901 -0.00667 1.70039 D60 -2.45119 -0.00010 0.00890 -0.02016 -0.01163 -2.46282 D61 1.32782 0.00007 -0.03129 -0.02200 -0.05319 1.27463 D62 -2.91909 0.00032 -0.03067 -0.01711 -0.04747 -2.96656 D63 -0.79006 -0.00014 -0.02676 -0.02170 -0.04796 -0.83802 D64 -0.79545 -0.00012 -0.03458 -0.02340 -0.05806 -0.85351 D65 1.24083 0.00012 -0.03395 -0.01851 -0.05234 1.18849 D66 -2.91333 -0.00033 -0.03004 -0.02311 -0.05282 -2.96616 D67 -2.81740 -0.00008 -0.03584 -0.02309 -0.05923 -2.87662 D68 -0.78112 0.00017 -0.03522 -0.01820 -0.05351 -0.83463 D69 1.34790 -0.00029 -0.03131 -0.02280 -0.05399 1.29391 D70 1.64654 0.00057 0.01927 0.02635 0.04508 1.69162 D71 -1.26274 0.00028 0.01720 0.00910 0.02597 -1.23677 D72 -0.45512 0.00005 0.02397 0.02374 0.04764 -0.40748 D73 2.91878 -0.00025 0.02189 0.00650 0.02853 2.94731 D74 -2.53499 0.00035 0.02422 0.02217 0.04608 -2.48890 D75 0.83891 0.00005 0.02215 0.00492 0.02698 0.86589 D76 -2.75494 -0.00009 -0.00508 -0.01381 -0.01854 -2.77348 D77 0.27684 -0.00009 -0.00474 -0.01315 -0.01780 0.25903 D78 0.15610 0.00019 -0.00279 0.00338 0.00085 0.15696 D79 -3.09531 0.00019 -0.00245 0.00404 0.00159 -3.09372 D80 2.75323 -0.00003 0.00334 0.01219 0.01511 2.76833 D81 -0.25774 -0.00006 0.00698 0.00556 0.01223 -0.24551 D82 -0.15748 -0.00025 0.00094 -0.00458 -0.00370 -0.16118 D83 3.11474 -0.00028 0.00458 -0.01120 -0.00658 3.10816 D84 0.00166 0.00001 -0.00157 0.00067 -0.00109 0.00057 D85 3.02827 0.00006 -0.00375 0.00330 -0.00067 3.02760 D86 -3.03038 0.00001 -0.00202 0.00009 -0.00187 -3.03225 D87 -0.00377 0.00005 -0.00421 0.00272 -0.00145 -0.00522 D88 0.00087 0.00021 0.00542 0.00200 0.00721 0.00809 D89 -3.02133 0.00002 0.00374 -0.00219 0.00171 -3.01962 D90 3.01233 0.00019 0.00186 0.00830 0.00985 3.02219 D91 -0.00986 0.00000 0.00018 0.00412 0.00435 -0.00552 D92 2.78304 0.00022 0.00187 0.00869 0.01043 2.79347 D93 -0.15854 0.00001 0.00765 -0.00303 0.00452 -0.15402 D94 -0.24342 0.00014 0.00409 0.00586 0.00984 -0.23358 D95 3.09818 -0.00007 0.00986 -0.00586 0.00392 3.10211 D96 -2.78308 -0.00019 -0.00362 -0.01028 -0.01323 -2.79631 D97 0.15713 -0.00011 -0.00967 0.00190 -0.00754 0.14959 D98 0.23847 0.00001 -0.00211 -0.00595 -0.00776 0.23071 D99 -3.10450 0.00009 -0.00817 0.00622 -0.00206 -3.10657 Item Value Threshold Converged? Maximum Force 0.003952 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.467466 0.001800 NO RMS Displacement 0.072315 0.001200 NO Predicted change in Energy=-8.918718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:38:52 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 -2.828458 -0.138321 0.611949 2 1 0 -3.078624 -0.028624 1.702401 3 1 0 -3.639545 -0.760807 0.147399 4 6 0 -2.832446 1.242411 -0.043733 5 1 0 -2.871963 1.109238 -1.158003 6 1 0 -3.778288 1.764538 0.260309 7 6 0 -1.642174 2.111076 0.331357 8 1 0 -1.267791 1.789796 1.340647 9 1 0 -1.990294 3.173853 0.442265 10 6 0 -0.502286 2.061592 -0.674227 11 1 0 -0.532531 2.967346 -1.335199 12 1 0 -0.635964 1.166482 -1.339680 13 6 0 0.857038 1.972816 -0.004011 14 1 0 1.158258 2.986401 0.367071 15 1 0 0.769079 1.307768 0.897703 16 6 0 1.938626 1.423221 -0.924117 17 1 0 1.469842 0.829764 -1.756993 18 1 0 2.477742 2.278946 -1.407683 19 6 0 2.941052 0.536856 -0.194863 20 1 0 3.970087 0.720932 -0.600167 21 1 0 2.960269 0.806655 0.894578 22 6 0 2.640076 -0.962135 -0.317035 23 1 0 2.888032 -1.304548 -1.357221 24 1 0 3.306982 -1.526155 0.390860 25 6 0 1.215972 -1.204150 -0.020565 26 6 0 0.294006 -1.312731 -1.076793 27 6 0 0.738472 -1.071679 1.291826 28 6 0 -1.061121 -1.102339 -0.845435 29 1 0 0.645566 -1.459220 -2.083343 30 6 0 -0.621614 -0.855288 1.523697 31 1 0 1.433369 -1.018768 2.111881 32 6 0 -1.514715 -0.779639 0.444855 33 1 0 -1.747983 -1.082550 -1.673564 34 1 0 -0.961920 -0.642653 2.521995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124145 0.000000 3 H 1.123013 1.807969 0.000000 4 C 1.528514 2.173733 2.168137 0.000000 5 H 2.165878 3.085344 2.406309 1.122895 0.000000 6 H 2.155621 2.405117 2.531672 1.122352 1.806226 7 C 2.558474 2.919155 3.503005 1.520533 2.175835 8 H 2.585405 2.591646 3.681661 2.159696 3.046274 9 H 3.420791 3.609469 4.276508 2.162380 2.756962 10 C 3.450353 4.081038 4.299232 2.549162 2.599305 11 H 4.325256 4.968444 5.074521 3.151650 2.992810 12 H 3.212226 4.080334 3.866180 2.551427 2.244098 13 C 4.291758 4.733607 5.264492 3.761298 3.997864 14 H 5.071268 5.368859 6.091694 4.374470 4.700243 15 H 3.887814 4.151903 4.927263 3.723112 4.185992 16 C 5.246237 5.846302 6.085567 4.854987 4.826496 17 H 5.002444 5.778648 5.680005 4.649217 4.391829 18 H 6.170725 6.772791 7.005682 5.579683 5.481780 19 C 5.864644 6.336866 6.716050 5.818413 5.920000 20 H 6.959005 7.453051 7.788511 6.845145 6.875726 21 H 5.872156 6.149675 6.824424 5.884375 6.190281 22 C 5.607721 6.136211 6.299990 5.906201 5.948142 23 H 6.157594 6.825705 6.720774 6.398134 6.248487 24 H 6.294329 6.688699 6.992801 6.748807 6.893739 25 C 4.230068 4.774309 4.878608 4.730316 4.832882 26 C 3.739099 4.554940 4.156452 4.167812 3.986965 27 C 3.749183 3.978285 4.535789 4.459841 4.877838 28 C 2.485312 3.422667 2.783997 3.046009 2.875399 29 H 4.591102 5.499823 4.881206 4.853389 4.452667 30 C 2.493088 2.598501 3.318288 3.427092 4.014343 31 H 4.603059 4.637471 5.446118 5.287418 5.810030 32 C 1.471437 2.142721 2.145632 2.462482 2.824736 33 H 2.698622 3.778690 2.645266 3.039383 2.516559 34 H 2.717828 2.351426 3.580830 3.692601 4.501086 6 7 8 9 10 6 H 0.000000 7 C 2.165206 0.000000 8 H 2.733196 1.123410 0.000000 9 H 2.283900 1.123826 1.801310 0.000000 10 C 3.419618 1.520852 2.172461 2.167451 0.000000 11 H 3.811474 2.177595 3.014529 2.308051 1.121691 12 H 3.576568 2.167276 2.823452 3.006506 1.123352 13 C 4.647525 2.525400 2.521210 3.122331 1.518168 14 H 5.086633 2.934262 2.874966 3.155024 2.167252 15 H 4.614483 2.603880 2.139484 3.362118 2.157680 16 C 5.848288 3.856357 3.942670 4.513106 2.535353 17 H 5.699664 3.960759 4.244016 4.722714 2.564970 18 H 6.494977 4.475059 4.671360 4.917979 3.076649 19 C 6.845722 4.874529 4.652097 5.628308 3.796207 20 H 7.865548 5.856425 5.687231 6.529137 4.669580 21 H 6.835787 4.816764 4.363718 5.506023 4.003162 22 C 6.997389 5.310621 5.058898 6.254859 4.375494 23 H 7.515019 5.919506 5.841603 6.862382 4.826141 24 H 7.813242 6.142241 5.729413 7.081938 5.340118 25 C 5.816754 4.391306 4.121370 5.446216 3.747633 26 C 5.276457 4.177814 4.231891 5.258802 3.490300 27 C 5.432243 4.088998 3.495070 5.117857 3.901567 28 C 4.101786 3.471095 3.631269 4.561508 3.217462 29 H 5.954478 4.879708 5.093207 5.898460 3.962233 30 C 4.292345 3.355970 2.729014 4.390531 3.654216 31 H 6.191646 4.735521 3.972292 5.664554 4.582333 32 C 3.410374 2.895749 2.732290 3.981995 3.217134 33 H 3.995987 3.772287 4.191232 4.759455 3.526480 34 H 4.340705 3.583945 2.721387 4.466381 4.211892 11 12 13 14 15 11 H 0.000000 12 H 1.803838 0.000000 13 C 2.166115 2.159455 0.000000 14 H 2.399345 3.073165 1.120620 0.000000 15 H 3.071521 2.645750 1.123883 1.803008 0.000000 16 C 2.942776 2.620520 1.522657 2.172481 2.167994 17 H 2.959166 2.173004 2.180606 3.042995 2.786927 18 H 3.088833 3.307169 2.165801 2.321914 3.029442 19 C 4.390151 3.808159 2.538015 3.081297 2.550582 20 H 5.085294 4.686267 3.407886 3.738219 3.582519 21 H 4.673344 4.249033 2.567290 2.876943 2.247763 22 C 5.151981 4.038471 3.448354 4.272554 3.182557 23 H 5.472643 4.304050 4.086225 4.937362 4.049548 24 H 6.157328 5.078571 4.289633 4.998074 3.837832 25 C 4.710298 3.284757 3.197221 4.208838 2.711579 26 C 4.366806 2.660911 3.501812 4.616732 3.315319 27 C 4.983014 3.717965 3.310922 4.183229 2.412061 28 C 4.132991 2.360632 3.720740 4.807661 3.492388 29 H 4.641349 3.014907 4.018360 5.102052 4.069166 30 C 4.774281 3.505238 3.538146 4.389112 2.646640 31 H 5.624610 4.579382 3.709277 4.377377 2.707080 32 C 4.263001 2.782833 3.660971 4.618863 3.126988 33 H 4.241872 2.531049 4.348426 5.400629 4.319795 34 H 5.300417 4.276886 4.065710 4.723228 3.072267 16 17 18 19 20 16 C 0.000000 17 H 1.125003 0.000000 18 H 1.121047 1.799447 0.000000 19 C 1.523913 2.165757 2.172663 0.000000 20 H 2.173703 2.757048 2.303602 1.121191 0.000000 21 H 2.175215 3.041831 2.775046 1.122516 1.805919 22 C 2.559395 2.579501 3.423517 1.533782 2.163748 23 H 2.920561 2.593524 3.607259 2.178224 2.417963 24 H 3.507190 3.679498 4.289661 2.175544 2.543864 25 C 2.870839 2.686342 3.955770 2.457109 3.409843 26 C 3.195860 2.536837 4.216436 3.347480 4.228065 27 C 3.546167 3.666835 4.641023 3.106282 4.151678 28 C 3.922133 3.312058 4.926739 4.373510 5.357007 29 H 3.365156 2.454665 4.217496 3.580493 4.243267 30 C 4.211678 4.239872 5.293621 4.193340 5.298961 31 H 3.928853 4.287958 4.934873 3.164513 4.100817 32 C 4.318825 4.043005 5.359716 4.690017 5.781595 33 H 4.520138 3.744102 5.406209 5.176493 6.091063 34 H 4.955471 5.137238 5.984095 4.899566 5.994327 21 22 23 24 25 21 H 0.000000 22 C 2.167751 0.000000 23 H 3.087555 1.122817 0.000000 24 H 2.411627 1.124277 1.811192 0.000000 25 C 2.814853 1.474631 2.143015 2.155291 0.000000 26 C 3.935360 2.490822 2.609153 3.358211 1.406211 27 C 2.936380 2.493297 3.419398 2.759625 1.402828 28 C 4.779485 3.741352 3.987307 4.559426 2.424031 29 H 4.400006 2.710167 2.362166 3.634459 2.155337 30 C 3.998466 3.746776 4.562799 4.143337 2.425525 31 H 2.673092 2.712744 3.772583 2.594181 2.151501 32 C 4.769074 4.228010 4.786146 4.879443 2.802406 33 H 5.686131 4.594533 4.652095 5.478257 3.395912 34 H 4.486931 4.597448 5.505320 4.852404 3.394570 26 27 28 29 30 26 C 0.000000 27 C 2.421985 0.000000 28 C 1.390740 2.794165 0.000000 29 H 1.076196 3.398615 2.138355 0.000000 30 C 2.794667 1.396575 2.422187 3.870558 0.000000 31 H 3.398854 1.076185 3.869779 4.291217 2.143745 32 C 2.423029 2.424768 1.405252 3.394177 1.402588 33 H 2.139821 3.869898 1.076089 2.457413 3.397475 34 H 3.870094 2.142127 3.400109 4.945699 1.075927 31 32 33 34 31 H 0.000000 32 C 3.395197 0.000000 33 H 4.945166 2.152642 0.000000 34 H 2.459078 2.153801 4.291168 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099635 0.6426989 0.5005195 Leave Link 202 at Fri May 8 10:38:52 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 Fri May 8 10:38:52 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= 445.438878792 ECS= 5.716009691 EG= 0.597734662 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.752623144 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.7606523870 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:38:52 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:38:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:38:52 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 Fri May 8 10:38:53 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.877213252408637E-02 DIIS: error= 1.51D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.877213252408637E-02 IErMin= 1 ErrMin= 1.51D-02 ErrMax= 1.51D-02 EMaxC= 1.00D-01 BMatC= 4.86D-03 BMatP= 4.86D-03 IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-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=1.76D-03 MaxDP=3.15D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.934910316016158E-02 Delta-E= -0.018121235684 Rises=F Damp=F DIIS: error= 6.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.934910316016158E-02 IErMin= 2 ErrMin= 6.63D-03 ErrMax= 6.63D-03 EMaxC= 1.00D-01 BMatC= 8.02D-04 BMatP= 4.86D-03 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.63D-02 Coeff-Com: -0.607D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.567D+00 0.157D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=2.15D-02 DE=-1.81D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.134323917103529E-01 Delta-E= -0.004083288550 Rises=F Damp=F DIIS: error= 9.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.134323917103529E-01 IErMin= 3 ErrMin= 9.01D-04 ErrMax= 9.01D-04 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 8.02D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 Coeff-Com: 0.174D+00-0.572D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.173D+00-0.567D+00 0.139D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=3.57D-03 DE=-4.08D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.135244548348510E-01 Delta-E= -0.000092063124 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.135244548348510E-01 IErMin= 4 ErrMin= 6.00D-05 ErrMax= 6.00D-05 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-01 0.202D+00-0.554D+00 0.141D+01 Coeff: -0.600D-01 0.202D+00-0.554D+00 0.141D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=3.03D-04 DE=-9.21D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.135259817537872E-01 Delta-E= -0.000001526919 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.135259817537872E-01 IErMin= 5 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-01-0.561D-01 0.159D+00-0.542D+00 0.142D+01 Coeff: 0.166D-01-0.561D-01 0.159D+00-0.542D+00 0.142D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=6.18D-06 MaxDP=6.77D-05 DE=-1.53D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.135260733430869E-01 Delta-E= -0.000000091589 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.135260733430869E-01 IErMin= 6 ErrMin= 4.25D-06 ErrMax= 4.25D-06 EMaxC= 1.00D-01 BMatC= 9.45D-10 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.171D-01-0.488D-01 0.179D+00-0.629D+00 0.149D+01 Coeff: -0.506D-02 0.171D-01-0.488D-01 0.179D+00-0.629D+00 0.149D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=3.79D-05 DE=-9.16D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.135260825143178E-01 Delta-E= -0.000000009171 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.135260825143178E-01 IErMin= 7 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 9.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.655D-02 0.188D-01-0.719D-01 0.288D+00-0.934D+00 Coeff-Com: 0.170D+01 Coeff: 0.193D-02-0.655D-02 0.188D-01-0.719D-01 0.288D+00-0.934D+00 Coeff: 0.170D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.45D-05 DE=-9.17D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.135260847913514E-01 Delta-E= -0.000000002277 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.135260847913514E-01 IErMin= 8 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-04 0.180D-03-0.547D-03 0.221D-02-0.159D-01 0.132D+00 Coeff-Com: -0.862D+00 0.174D+01 Coeff: -0.532D-04 0.180D-03-0.547D-03 0.221D-02-0.159D-01 0.132D+00 Coeff: -0.862D+00 0.174D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.98D-07 MaxDP=1.66D-05 DE=-2.28D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.135260853946875E-01 Delta-E= -0.000000000603 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.135260853946875E-01 IErMin= 9 ErrMin= 2.75D-07 ErrMax= 2.75D-07 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-04 0.504D-04-0.123D-03 0.326D-03-0.161D-02 0.139D-01 Coeff-Com: 0.466D-01-0.408D+00 0.135D+01 Coeff: -0.149D-04 0.504D-04-0.123D-03 0.326D-03-0.161D-02 0.139D-01 Coeff: 0.466D-01-0.408D+00 0.135D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=4.35D-06 DE=-6.03D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.135260854416401E-01 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 5.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.135260854416401E-01 IErMin=10 ErrMin= 5.32D-08 ErrMax= 5.32D-08 EMaxC= 1.00D-01 BMatC= 3.99D-13 BMatP= 5.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-05 0.276D-04-0.729D-04 0.192D-03-0.345D-03-0.601D-03 Coeff-Com: -0.339D-02 0.323D-01-0.285D+00 0.126D+01 Coeff: -0.828D-05 0.276D-04-0.729D-04 0.192D-03-0.345D-03-0.601D-03 Coeff: -0.339D-02 0.323D-01-0.285D+00 0.126D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=8.53D-07 DE=-4.70D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.135260854457329E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.135260854457329E-01 IErMin=11 ErrMin= 2.23D-08 ErrMax= 2.23D-08 EMaxC= 1.00D-01 BMatC= 3.28D-14 BMatP= 3.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-06 0.329D-05-0.119D-04 0.756D-04-0.385D-03 0.121D-02 Coeff-Com: 0.104D-02-0.767D-02 0.600D-01-0.396D+00 0.134D+01 Coeff: -0.925D-06 0.329D-05-0.119D-04 0.756D-04-0.385D-03 0.121D-02 Coeff: 0.104D-02-0.767D-02 0.600D-01-0.396D+00 0.134D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=2.38D-07 DE=-4.09D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.135260854460739E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.89D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.135260854460739E-01 IErMin=12 ErrMin= 9.89D-09 ErrMax= 9.89D-09 EMaxC= 1.00D-01 BMatC= 4.44D-15 BMatP= 3.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-06-0.759D-06 0.372D-05-0.288D-04 0.171D-03-0.674D-03 Coeff-Com: 0.982D-03-0.931D-04-0.210D-01 0.156D+00-0.737D+00 0.160D+01 Coeff: 0.182D-06-0.759D-06 0.372D-05-0.288D-04 0.171D-03-0.674D-03 Coeff: 0.982D-03-0.931D-04-0.210D-01 0.156D+00-0.737D+00 0.160D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=1.34D-07 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.49D-09 MaxDP=1.34D-07 DE=-3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.135260854461E-01 A.U. after 13 cycles Convg = 0.5489D-08 -V/T = 0.9999 KE=-1.242156205857D+02 PE=-8.798174029212D+02 EE= 4.762588450344D+02 Leave Link 502 at Fri May 8 10:38:53 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 Fri May 8 10:38:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:38:53 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 Fri May 8 10:38:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.56913079D-02 2.35124021D-01-3.21178451D-02 Cartesian Forces: Max 0.018178501 RMS 0.005783008 Leave Link 716 at Fri May 8 10:38:53 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:38:54 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 203.2481229742 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:38:54 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 6.335D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:38:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:38:54 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= -231.077037138927 Leave Link 401 at Fri May 8 10:38:55 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:38:57 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000039 CU -0.000033 UV -0.000037 TOTAL -230.766132 ITN= 1 MaxIt= 64 E= -230.7660223492 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7661608710 DE=-1.39D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7661837384 DE=-2.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7661887387 DE=-5.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7661900815 DE=-1.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7661905118 DE=-4.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7661906664 DE=-1.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7661907279 DE=-6.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7661907548 DE=-2.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7661907674 DE=-1.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7661907738 DE=-6.39D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7661907772 ( 1) 0.9365523 ( 3)-0.1590291 ( 31)-0.1484427 ( 17) 0.1393415 ( 13)-0.1170508 ( 36) 0.1138118 ( 64) 0.1128218 ( 60)-0.0422651 ( 29)-0.0413810 ( 101)-0.0399806 ( 69)-0.0344035 ( 42)-0.0343976 ( 67) 0.0343902 ( 40)-0.0331112 ( 11)-0.0322405 ( 14)-0.0315537 ( 78)-0.0315509 ( 105)-0.0273054 ( 142)-0.0263891 ( 135) 0.0149067 ( 171) 0.0145754 ( 57)-0.0140399 ( 53)-0.0137911 ( 160) 0.0127597 ( 50)-0.0115720 ( 51)-0.0112965 ( 91) 0.0111690 ( 84) 0.0108836 ( 145) 0.0106843 ( 116) 0.0103132 ( 163)-0.0101002 ( 98) 0.0096124 ( 133) 0.0088502 ( 110) 0.0079080 ( 131)-0.0077594 ( 122)-0.0072020 ( 146) 0.0071232 ( 55)-0.0068473 ( 46)-0.0066919 ( 126)-0.0064789 ( 93) 0.0064614 ( 82) 0.0060111 ( 121)-0.0059772 ( 175)-0.0050691 ( 128)-0.0041757 ( 119)-0.0038285 ( 158) 0.0017847 ( 162) 0.0017494 ( 21)-0.0017008 ( 24) 0.0015251 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195755D+01 2 -0.469538D-06 0.189721D+01 3 -0.397140D-07 -0.305316D-07 0.189045D+01 4 -0.648642D-06 -0.464375D-06 -0.718790D-06 0.110910D+00 5 0.513287D-06 -0.198021D-06 0.550788D-06 -0.280789D-07 0.103948D+00 6 0.242793D-06 0.296032D-06 0.196600D-05 0.575919D-07 0.623946D-06 6 6 0.399388D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:39:18 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 Fri May 8 10:39:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434862 TIMES. Leave Link 702 at Fri May 8 10:39:21 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= 877088 KCalc= 0 KAssym= 607246 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 Fri May 8 10:39:30 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21775537D-02 1.84340249D-01-2.40873800D-02 Cartesian Forces: Max 0.016366555 RMS 0.003575062 Leave Link 716 at Fri May 8 10:39:30 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:39:30 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= 85.961879476 ECS= 2.330405857 EG= 0.203284934 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.495570267 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 119.7799921017 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:39:30 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 Fri May 8 10:39:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:39:30 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. Leave Link 401 at Fri May 8 10:39:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.466511369988183E-01 DIIS: error= 1.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.466511369988183E-01 IErMin= 1 ErrMin= 1.00D-03 ErrMax= 1.00D-03 EMaxC= 1.00D-01 BMatC= 4.03D-05 BMatP= 4.03D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.45D-04 MaxDP=2.78D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.464838648141637E-01 Delta-E= -0.000167272185 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.464838648141637E-01 IErMin= 2 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D-01 BMatC= 7.69D-06 BMatP= 4.03D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: -0.669D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.666D+00 0.167D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=2.31D-03 DE=-1.67D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.464364618512718E-01 Delta-E= -0.000047402963 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.464364618512718E-01 IErMin= 3 ErrMin= 7.20D-05 ErrMax= 7.20D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 7.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D+00-0.791D+00 0.152D+01 Coeff: 0.276D+00-0.791D+00 0.152D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=4.43D-04 DE=-4.74D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.464347762248565E-01 Delta-E= -0.000001685626 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.464347762248565E-01 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D+00 0.402D+00-0.864D+00 0.160D+01 Coeff: -0.137D+00 0.402D+00-0.864D+00 0.160D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=9.45D-05 DE=-1.69D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.464347100987084E-01 Delta-E= -0.000000066126 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.464347100987084E-01 IErMin= 5 ErrMin= 4.66D-06 ErrMax= 4.66D-06 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 8.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-01-0.210D+00 0.457D+00-0.948D+00 0.163D+01 Coeff: 0.716D-01-0.210D+00 0.457D+00-0.948D+00 0.163D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=4.32D-05 DE=-6.61D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.464347020818110E-01 Delta-E= -0.000000008017 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.464347020818110E-01 IErMin= 6 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 6.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.140D+00-0.305D+00 0.663D+00-0.162D+01 0.217D+01 Coeff: -0.477D-01 0.140D+00-0.305D+00 0.663D+00-0.162D+01 0.217D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=3.48D-05 DE=-8.02D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.464346996271985E-01 Delta-E= -0.000000002455 Rises=F Damp=F DIIS: error= 5.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.464346996271985E-01 IErMin= 7 ErrMin= 5.63D-07 ErrMax= 5.63D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.306D-01 0.670D-01-0.151D+00 0.451D+00-0.861D+00 Coeff-Com: 0.151D+01 Coeff: 0.104D-01-0.306D-01 0.670D-01-0.151D+00 0.451D+00-0.861D+00 Coeff: 0.151D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=9.80D-07 MaxDP=8.11D-06 DE=-2.45D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.464346994864400E-01 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.464346994864400E-01 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 7.94D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.423D-03 0.746D-03-0.826D-04-0.265D-01 0.116D+00 Coeff-Com: -0.507D+00 0.142D+01 Coeff: 0.150D-03-0.423D-03 0.746D-03-0.826D-04-0.265D-01 0.116D+00 Coeff: -0.507D+00 0.142D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=1.50D-06 DE=-1.41D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.464346994790645E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.464346994790645E-01 IErMin= 9 ErrMin= 2.83D-08 ErrMax= 2.83D-08 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 7.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-03 0.124D-02-0.265D-02 0.529D-02-0.429D-02-0.175D-01 Coeff-Com: 0.143D+00-0.596D+00 0.147D+01 Coeff: -0.424D-03 0.124D-02-0.265D-02 0.529D-02-0.429D-02-0.175D-01 Coeff: 0.143D+00-0.596D+00 0.147D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=2.53D-07 DE=-7.38D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.464346994788229E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.14D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.464346994788229E-01 IErMin=10 ErrMin= 8.14D-09 ErrMax= 8.14D-09 EMaxC= 1.00D-01 BMatC= 2.62D-15 BMatP= 5.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.694D-03 0.150D-02-0.306D-02 0.421D-02 0.254D-02 Coeff-Com: -0.468D-01 0.213D+00-0.667D+00 0.150D+01 Coeff: 0.237D-03-0.694D-03 0.150D-02-0.306D-02 0.421D-02 0.254D-02 Coeff: -0.468D-01 0.213D+00-0.667D+00 0.150D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=4.80D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=8.66D-09 MaxDP=4.80D-08 DE=-2.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.464346994788E-01 A.U. after 11 cycles Convg = 0.8663D-08 -V/T = 1.0009 KE=-4.958668008551D+01 PE=-1.690656203352D+02 EE= 9.891874301840D+01 Leave Link 502 at Fri May 8 10:39:30 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 Fri May 8 10:39:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:39:30 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 Fri May 8 10:39:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.79725040D-02 2.13238680D-01-2.74987188D-02 Cartesian Forces: Max 0.034487751 RMS 0.008221206 Leave Link 716 at Fri May 8 10:39:31 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.046434699479 ONIOM: gridpoint 2 method: high system: model energy: -230.766190777203 ONIOM: gridpoint 3 method: low system: real energy: -0.013526085446 ONIOM: extrapolated energy = -230.826151562128 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.98963577D-02 2.06225590D-01-2.87065064D-02 ONIOM: Dipole moment (Debye): X= 0.0506 Y= 0.5242 Z= -0.0730 Tot= 0.5316 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:39:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.98963577D-02 2.06225590D-01-2.87065064D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001759699 -0.000133298 0.000915378 2 1 0.000178802 -0.000213577 -0.000627150 3 1 0.000088297 -0.000032843 -0.000088268 4 6 -0.000649358 0.000300125 -0.001178266 5 1 0.000182863 0.000576454 0.000558817 6 1 0.000197133 -0.000080601 0.000110912 7 6 -0.001016902 0.001209623 0.001843619 8 1 -0.000623871 0.000177436 0.000495185 9 1 0.000501735 -0.000972148 -0.000793278 10 6 0.000146539 0.000978755 -0.001179343 11 1 -0.000645584 -0.000365951 0.000584074 12 1 -0.000012094 0.000917731 -0.000987471 13 6 0.001463900 0.000672446 -0.000470826 14 1 0.000269995 0.000124855 -0.000067972 15 1 0.000464188 0.000236735 0.000341589 16 6 0.000306399 -0.001465821 0.000349464 17 1 0.000560617 0.000995197 0.000707051 18 1 0.000677230 0.000090600 0.000724883 19 6 -0.001092418 -0.001074414 -0.000405248 20 1 -0.000458093 -0.000189197 -0.000569491 21 1 0.000349680 0.000231245 -0.000541447 22 6 -0.000354188 0.001186643 0.000835734 23 1 0.000281227 -0.000080681 0.000396245 24 1 -0.001233024 0.000814424 -0.000794423 25 6 0.000114735 -0.000765429 -0.000643897 26 6 0.002286441 -0.000787378 0.000122015 27 6 -0.000287489 0.000322391 0.000243074 28 6 -0.001827935 -0.001880486 0.001002334 29 1 0.000064957 0.000099521 0.000074269 30 6 0.000968970 0.000296298 -0.000488365 31 1 -0.000068061 -0.000150716 -0.000259298 32 6 0.001271652 -0.000620159 -0.000241725 33 1 -0.000115762 -0.000264655 0.000124220 34 1 -0.000230882 -0.000153125 -0.000092397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286441 RMS 0.000744070 Leave Link 716 at Fri May 8 10:39:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002546125 RMS 0.000633789 Search for a local minimum. Step number 19 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63379D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -4.89D-04 DEPred=-8.92D-04 R= 5.48D-01 SS= 1.41D+00 RLast= 7.76D-01 DXNew= 5.0454D+00 2.3290D+00 Trust test= 5.48D-01 RLast= 7.76D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00143 0.00248 0.00427 0.00523 0.00911 Eigenvalues --- 0.01235 0.01559 0.01803 0.01943 0.02010 Eigenvalues --- 0.02060 0.02167 0.02442 0.02598 0.02778 Eigenvalues --- 0.03061 0.03433 0.03525 0.03651 0.04026 Eigenvalues --- 0.04290 0.04523 0.04732 0.04813 0.04868 Eigenvalues --- 0.04964 0.05249 0.05388 0.05969 0.06336 Eigenvalues --- 0.06776 0.08078 0.08140 0.08192 0.08515 Eigenvalues --- 0.08549 0.08686 0.08858 0.08921 0.09056 Eigenvalues --- 0.09547 0.11206 0.11597 0.12172 0.12726 Eigenvalues --- 0.13027 0.13569 0.13677 0.15835 0.15873 Eigenvalues --- 0.15885 0.15923 0.16837 0.20228 0.21095 Eigenvalues --- 0.22179 0.22679 0.23052 0.23255 0.23797 Eigenvalues --- 0.27347 0.27737 0.27835 0.28979 0.29999 Eigenvalues --- 0.30304 0.33028 0.34113 0.36338 0.36520 Eigenvalues --- 0.36876 0.37136 0.37181 0.37214 0.37220 Eigenvalues --- 0.37224 0.37229 0.37230 0.37231 0.37232 Eigenvalues --- 0.37236 0.37275 0.37284 0.37375 0.37586 Eigenvalues --- 0.37731 0.39022 0.40941 0.41835 0.43267 Eigenvalues --- 0.44769 0.47123 0.47994 0.51837 0.54322 Eigenvalues --- 0.572021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-2.48984263D-04. DIIS coeffs: 0.61993 0.38007 Iteration 1 RMS(Cart)= 0.07015932 RMS(Int)= 0.00198382 Iteration 2 RMS(Cart)= 0.00263831 RMS(Int)= 0.00046671 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00046671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046671 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12433 -0.00067 -0.00040 0.00010 -0.00030 2.12403 R2 2.12219 -0.00001 -0.00021 0.00027 0.00006 2.12225 R3 2.88847 0.00255 -0.00020 0.00824 0.00839 2.89687 R4 2.78061 0.00204 -0.00133 0.00700 0.00541 2.78602 R5 2.12196 -0.00063 -0.00019 0.00089 0.00070 2.12266 R6 2.12094 -0.00017 0.00034 -0.00133 -0.00099 2.11995 R7 2.87339 0.00173 -0.00015 0.00013 0.00004 2.87344 R8 2.12294 0.00019 -0.00020 -0.00051 -0.00071 2.12223 R9 2.12372 -0.00115 0.00017 -0.00136 -0.00120 2.12253 R10 2.87399 0.00205 0.00134 0.00067 0.00267 2.87667 R11 2.11969 -0.00062 0.00021 0.00063 0.00084 2.12052 R12 2.12283 -0.00015 -0.00114 0.00473 0.00359 2.12642 R13 2.86892 0.00225 0.00199 0.00244 0.00439 2.87331 R14 2.11767 0.00016 0.00162 -0.00493 -0.00331 2.11435 R15 2.12383 0.00010 -0.00149 0.00263 0.00114 2.12497 R16 2.87741 0.00006 -0.00196 0.00475 0.00338 2.88078 R17 2.12595 -0.00128 -0.00133 0.00287 0.00155 2.12750 R18 2.11847 0.00008 -0.00001 0.00241 0.00241 2.12088 R19 2.87978 -0.00113 -0.00203 0.00271 0.00051 2.88029 R20 2.11874 -0.00025 -0.00072 0.00278 0.00206 2.12080 R21 2.12125 -0.00046 0.00043 -0.00179 -0.00136 2.11989 R22 2.89843 -0.00038 -0.00072 0.00836 0.00751 2.90594 R23 2.12182 -0.00028 -0.00019 0.00011 -0.00008 2.12174 R24 2.12458 -0.00164 0.00028 -0.00130 -0.00102 2.12355 R25 2.78665 -0.00079 -0.00011 0.00276 0.00223 2.78888 R26 2.65735 -0.00108 0.00026 -0.00123 -0.00063 2.65672 R27 2.65096 -0.00010 -0.00068 0.00175 0.00055 2.65151 R28 2.62812 0.00143 -0.00040 0.00242 0.00212 2.63024 R29 2.03372 -0.00006 -0.00011 0.00005 -0.00006 2.03365 R30 2.63914 -0.00038 -0.00078 0.00226 0.00102 2.64016 R31 2.03369 -0.00025 -0.00016 0.00087 0.00071 2.03440 R32 2.65554 -0.00029 0.00053 -0.00077 -0.00048 2.65506 R33 2.03351 -0.00003 -0.00013 0.00036 0.00023 2.03374 R34 2.65051 -0.00015 -0.00116 0.00313 0.00203 2.65254 R35 2.03321 -0.00004 0.00018 -0.00066 -0.00048 2.03273 A1 1.86986 0.00011 0.00022 0.00003 0.00023 1.87009 A2 1.90433 -0.00104 0.00166 -0.00323 -0.00115 1.90317 A3 1.92984 0.00006 0.00131 -0.00398 -0.00337 1.92646 A4 1.89798 0.00071 0.00077 -0.00725 -0.00684 1.89114 A5 1.93508 -0.00066 -0.00043 -0.00012 0.00022 1.93530 A6 1.92551 0.00080 -0.00339 0.01396 0.01047 1.93599 A7 1.89508 0.00045 -0.00160 0.00673 0.00553 1.90061 A8 1.88202 -0.00008 0.00090 -0.00976 -0.00934 1.87268 A9 1.99127 -0.00008 0.00148 0.00772 0.00940 2.00067 A10 1.86955 0.00002 -0.00127 0.00718 0.00594 1.87549 A11 1.91781 -0.00001 0.00106 -0.00547 -0.00522 1.91259 A12 1.90402 -0.00029 -0.00075 -0.00633 -0.00643 1.89760 A13 1.89559 -0.00087 0.00235 -0.00487 -0.00234 1.89326 A14 1.89876 0.00044 -0.00348 0.00433 0.00152 1.90029 A15 1.98779 0.00036 0.00249 -0.00983 -0.00877 1.97903 A16 1.85982 0.00009 -0.00338 0.00863 0.00504 1.86487 A17 1.91235 0.00066 0.00238 0.00875 0.01204 1.92439 A18 1.90518 -0.00071 -0.00085 -0.00578 -0.00669 1.89850 A19 1.92105 -0.00027 -0.00388 0.00066 -0.00391 1.91715 A20 1.90542 -0.00031 0.00419 -0.01442 -0.01047 1.89495 A21 1.96178 0.00060 0.00251 0.01837 0.02244 1.98422 A22 1.86622 -0.00023 -0.00269 0.00186 -0.00067 1.86555 A23 1.90869 0.00052 -0.00316 -0.00192 -0.00528 1.90341 A24 1.89808 -0.00035 0.00279 -0.00545 -0.00332 1.89475 A25 1.91131 0.00043 0.00090 -0.00981 -0.00845 1.90286 A26 1.89518 0.00001 0.00434 -0.01021 -0.00599 1.88919 A27 1.97181 -0.00007 0.00047 -0.00459 -0.00477 1.96704 A28 1.86563 -0.00012 -0.00093 0.00151 0.00043 1.86606 A29 1.91308 0.00049 -0.00078 0.00064 -0.00020 1.91287 A30 1.90374 -0.00077 -0.00409 0.02288 0.01916 1.92291 A31 1.91960 -0.00020 -0.00145 0.00000 -0.00175 1.91786 A32 1.90365 0.00058 0.00052 -0.01406 -0.01330 1.89034 A33 1.96928 -0.00043 -0.00174 0.03492 0.03287 2.00214 A34 1.85846 0.00007 0.00088 -0.00196 -0.00114 1.85732 A35 1.89817 0.00015 0.00179 0.00437 0.00562 1.90379 A36 1.91141 -0.00014 0.00015 -0.02546 -0.02476 1.88664 A37 1.91266 -0.00064 -0.00221 -0.02089 -0.02218 1.89049 A38 1.91336 -0.00073 0.00064 -0.00881 -0.00846 1.90490 A39 1.98367 0.00196 0.00238 0.04185 0.04261 2.02628 A40 1.87095 0.00037 0.00008 0.00043 0.00008 1.87103 A41 1.88784 -0.00043 -0.00083 -0.01475 -0.01486 1.87298 A42 1.89185 -0.00060 -0.00018 0.00023 0.00041 1.89226 A43 1.90551 0.00011 -0.00136 -0.00200 -0.00250 1.90301 A44 1.90048 -0.00066 -0.00187 -0.00158 -0.00297 1.89750 A45 1.91122 0.00112 0.00370 0.01937 0.02072 1.93195 A46 1.87478 0.00011 -0.00031 -0.00172 -0.00238 1.87240 A47 1.92780 -0.00031 0.00044 -0.00093 -0.00023 1.92757 A48 1.94329 -0.00040 -0.00076 -0.01350 -0.01322 1.93007 A49 2.08844 -0.00007 0.00035 0.00630 0.00655 2.09499 A50 2.09591 -0.00029 -0.00155 0.00091 -0.00125 2.09465 A51 2.07924 0.00033 -0.00021 0.00040 0.00039 2.07962 A52 2.09696 -0.00039 -0.00045 -0.00102 -0.00143 2.09552 A53 2.09306 0.00013 0.00007 -0.00048 -0.00042 2.09264 A54 2.08804 0.00022 0.00035 0.00146 0.00176 2.08980 A55 2.09607 -0.00002 0.00074 -0.00164 -0.00132 2.09475 A56 2.09178 -0.00011 0.00016 -0.00036 0.00001 2.09179 A57 2.08829 0.00008 -0.00101 0.00176 0.00090 2.08919 A58 2.09671 -0.00007 0.00017 -0.00022 -0.00064 2.09608 A59 2.09060 0.00008 -0.00058 0.00193 0.00156 2.09215 A60 2.09020 -0.00007 0.00039 -0.00313 -0.00248 2.08771 A61 2.09528 0.00011 -0.00028 -0.00108 -0.00115 2.09413 A62 2.08598 0.00012 0.00021 0.00020 0.00029 2.08627 A63 2.09627 -0.00027 -0.00015 0.00163 0.00138 2.09765 A64 2.08581 0.00038 0.00032 -0.00027 0.00102 2.08683 A65 2.09980 -0.00025 -0.00054 -0.00073 -0.00256 2.09724 A66 2.08098 -0.00014 -0.00016 -0.00025 -0.00017 2.08081 D1 -2.86665 -0.00026 -0.02878 0.06741 0.03882 -2.82783 D2 -0.84657 -0.00005 -0.03062 0.07419 0.04370 -0.80287 D3 1.27133 -0.00052 -0.02996 0.06412 0.03485 1.30618 D4 -0.83260 -0.00030 -0.02716 0.06163 0.03468 -0.79792 D5 1.18748 -0.00009 -0.02901 0.06841 0.03956 1.22704 D6 -2.97780 -0.00056 -0.02835 0.05834 0.03071 -2.94709 D7 1.29316 -0.00016 -0.02931 0.06558 0.03709 1.33025 D8 -2.96995 0.00005 -0.03116 0.07236 0.04197 -2.92798 D9 -0.85204 -0.00042 -0.03050 0.06229 0.03311 -0.81893 D10 3.05650 -0.00074 0.00890 -0.11148 -0.10203 2.95447 D11 -0.28132 -0.00085 0.00668 -0.11876 -0.11175 -0.39306 D12 0.98517 -0.00050 0.00807 -0.10890 -0.10030 0.88487 D13 -2.35265 -0.00061 0.00585 -0.11618 -0.11002 -2.46267 D14 -1.11850 -0.00149 0.00960 -0.10896 -0.09880 -1.21729 D15 1.82687 -0.00160 0.00738 -0.11624 -0.10851 1.71836 D16 -0.46098 0.00008 0.03197 -0.01113 0.02123 -0.43975 D17 -2.47876 0.00020 0.03659 -0.02106 0.01570 -2.46306 D18 1.67517 0.00054 0.03856 -0.01014 0.02904 1.70421 D19 -2.59376 -0.00044 0.03221 -0.02124 0.01129 -2.58247 D20 1.67165 -0.00032 0.03682 -0.03117 0.00576 1.67740 D21 -0.45761 0.00002 0.03879 -0.02026 0.01910 -0.43852 D22 1.64470 -0.00028 0.03358 -0.02308 0.01082 1.65552 D23 -0.37308 -0.00016 0.03819 -0.03301 0.00529 -0.36779 D24 -2.50234 0.00018 0.04016 -0.02209 0.01863 -2.48371 D25 1.75330 0.00009 0.05140 -0.10557 -0.05403 1.69927 D26 -0.29008 0.00071 0.05447 -0.09972 -0.04494 -0.33502 D27 -2.39775 0.00098 0.04630 -0.09488 -0.04803 -2.44579 D28 -2.40297 -0.00029 0.05803 -0.11220 -0.05427 -2.45724 D29 1.83683 0.00033 0.06110 -0.10635 -0.04517 1.79166 D30 -0.27084 0.00060 0.05293 -0.10151 -0.04827 -0.31911 D31 -0.37241 -0.00020 0.05482 -0.10018 -0.04525 -0.41766 D32 -2.41579 0.00042 0.05789 -0.09433 -0.03615 -2.45194 D33 1.75972 0.00068 0.04972 -0.08949 -0.03925 1.72047 D34 -1.36956 -0.00055 -0.03808 -0.04330 -0.08127 -1.45083 D35 0.66172 -0.00044 -0.03622 -0.05265 -0.08866 0.57306 D36 2.77597 -0.00144 -0.03805 -0.03381 -0.07171 2.70426 D37 0.76956 -0.00012 -0.04358 -0.03133 -0.07472 0.69485 D38 2.80085 -0.00001 -0.04172 -0.04068 -0.08210 2.71874 D39 -1.36809 -0.00101 -0.04356 -0.02184 -0.06515 -1.43325 D40 2.80174 -0.00030 -0.04700 -0.03324 -0.08026 2.72147 D41 -1.45017 -0.00019 -0.04514 -0.04259 -0.08765 -1.53782 D42 0.66408 -0.00120 -0.04697 -0.02375 -0.07070 0.59338 D43 -0.38314 0.00063 -0.04630 0.11002 0.06403 -0.31911 D44 1.64901 0.00094 -0.04576 0.09953 0.05410 1.70311 D45 -2.50590 0.00088 -0.04637 0.08045 0.03467 -2.47123 D46 -2.51981 -0.00023 -0.04721 0.12537 0.07827 -2.44154 D47 -0.48766 0.00007 -0.04667 0.11487 0.06834 -0.41932 D48 1.64062 0.00002 -0.04728 0.09579 0.04891 1.68953 D49 1.72625 0.00007 -0.04335 0.11008 0.06671 1.79296 D50 -2.52479 0.00038 -0.04282 0.09958 0.05679 -2.46801 D51 -0.39651 0.00032 -0.04343 0.08050 0.03735 -0.35916 D52 -2.47241 -0.00038 0.00376 -0.06142 -0.05774 -2.53015 D53 -0.42352 -0.00074 0.00294 -0.07831 -0.07502 -0.49854 D54 1.69646 -0.00069 0.00483 -0.05574 -0.05086 1.64561 D55 1.67594 0.00006 0.00550 -0.08787 -0.08253 1.59341 D56 -2.55835 -0.00030 0.00468 -0.10475 -0.09982 -2.65817 D57 -0.43837 -0.00026 0.00656 -0.08219 -0.07565 -0.51402 D58 -0.34851 -0.00003 0.00336 -0.07395 -0.07076 -0.41927 D59 1.70039 -0.00038 0.00253 -0.09083 -0.08805 1.61234 D60 -2.46282 -0.00034 0.00442 -0.06827 -0.06388 -2.52669 D61 1.27463 0.00046 0.02022 0.09293 0.11332 1.38795 D62 -2.96656 0.00028 0.01804 0.08886 0.10742 -2.85914 D63 -0.83802 0.00008 0.01823 0.08333 0.10217 -0.73585 D64 -0.85351 0.00029 0.02207 0.10260 0.12467 -0.72883 D65 1.18849 0.00012 0.01989 0.09852 0.11877 1.30726 D66 -2.96616 -0.00009 0.02008 0.09299 0.11353 -2.85263 D67 -2.87662 0.00040 0.02251 0.10978 0.13215 -2.74448 D68 -0.83463 0.00022 0.02034 0.10570 0.12624 -0.70838 D69 1.29391 0.00002 0.02052 0.10017 0.12100 1.41491 D70 1.69162 0.00059 -0.01713 0.00894 -0.00798 1.68364 D71 -1.23677 0.00073 -0.00987 -0.03192 -0.04122 -1.27799 D72 -0.40748 -0.00006 -0.01810 -0.00037 -0.01817 -0.42565 D73 2.94731 0.00008 -0.01084 -0.04123 -0.05140 2.89591 D74 -2.48890 0.00026 -0.01751 0.01113 -0.00662 -2.49553 D75 0.86589 0.00039 -0.01025 -0.02974 -0.03986 0.82603 D76 -2.77348 0.00072 0.00705 -0.02843 -0.02076 -2.79424 D77 0.25903 0.00035 0.00677 -0.02878 -0.02162 0.23741 D78 0.15696 0.00051 -0.00032 0.01210 0.01198 0.16894 D79 -3.09372 0.00014 -0.00061 0.01175 0.01112 -3.08260 D80 2.76833 -0.00082 -0.00574 0.01755 0.01093 2.77926 D81 -0.24551 -0.00043 -0.00465 0.01961 0.01452 -0.23099 D82 -0.16118 -0.00063 0.00141 -0.02382 -0.02277 -0.18395 D83 3.10816 -0.00025 0.00250 -0.02176 -0.01917 3.08899 D84 0.00057 0.00023 0.00041 0.00749 0.00807 0.00865 D85 3.02760 -0.00031 0.00025 -0.00689 -0.00689 3.02071 D86 -3.03225 0.00061 0.00071 0.00796 0.00907 -3.02318 D87 -0.00522 0.00007 0.00055 -0.00642 -0.00590 -0.01112 D88 0.00809 -0.00007 -0.00274 0.01608 0.01350 0.02159 D89 -3.01962 0.00040 -0.00065 0.00843 0.00810 -3.01151 D90 3.02219 -0.00047 -0.00374 0.01386 0.00985 3.03203 D91 -0.00552 0.00000 -0.00165 0.00621 0.00445 -0.00107 D92 2.79347 -0.00097 -0.00396 -0.02250 -0.02718 2.76629 D93 -0.15402 -0.00085 -0.00172 -0.01524 -0.01728 -0.17131 D94 -0.23358 -0.00044 -0.00374 -0.00845 -0.01252 -0.24610 D95 3.10211 -0.00032 -0.00149 -0.00120 -0.00262 3.09948 D96 -2.79631 0.00083 0.00503 0.01064 0.01600 -2.78032 D97 0.14959 0.00077 0.00286 0.00337 0.00645 0.15604 D98 0.23071 0.00038 0.00295 0.01824 0.02136 0.25207 D99 -3.10657 0.00033 0.00078 0.01097 0.01181 -3.09476 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.328067 0.001800 NO RMS Displacement 0.069947 0.001200 NO Predicted change in Energy=-7.971794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:39:31 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 -2.851712 -0.163092 0.548011 2 1 0 -3.158455 -0.105776 1.627812 3 1 0 -3.642497 -0.751621 0.009933 4 6 0 -2.820488 1.252705 -0.038928 5 1 0 -2.842995 1.182432 -1.159767 6 1 0 -3.762403 1.768872 0.284905 7 6 0 -1.629610 2.092579 0.395256 8 1 0 -1.263452 1.706460 1.384218 9 1 0 -1.972236 3.148721 0.564767 10 6 0 -0.494983 2.102468 -0.619546 11 1 0 -0.561336 3.024150 -1.256165 12 1 0 -0.621264 1.220589 -1.306961 13 6 0 0.887588 2.031906 0.009275 14 1 0 1.199108 3.060119 0.321676 15 1 0 0.817384 1.412720 0.945302 16 6 0 1.932923 1.444823 -0.932286 17 1 0 1.425397 0.881654 -1.764593 18 1 0 2.488069 2.292300 -1.415191 19 6 0 2.952798 0.531532 -0.262301 20 1 0 3.941810 0.672128 -0.773773 21 1 0 3.083869 0.847681 0.806013 22 6 0 2.633881 -0.972567 -0.288247 23 1 0 2.905964 -1.387255 -1.295534 24 1 0 3.279150 -1.491198 0.471643 25 6 0 1.205148 -1.207703 -0.002844 26 6 0 0.295655 -1.381896 -1.060658 27 6 0 0.713724 -1.044154 1.301188 28 6 0 -1.066535 -1.191324 -0.847574 29 1 0 0.659915 -1.562763 -2.057017 30 6 0 -0.651366 -0.834985 1.512618 31 1 0 1.400481 -0.958647 2.125830 32 6 0 -1.535053 -0.814355 0.422231 33 1 0 -1.747852 -1.215357 -1.680314 34 1 0 -1.003878 -0.591063 2.499181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123987 0.000000 3 H 1.123046 1.808022 0.000000 4 C 1.532957 2.176629 2.166889 0.000000 5 H 2.174170 3.087003 2.397490 1.123265 0.000000 6 H 2.151992 2.383790 2.538281 1.121829 1.810055 7 C 2.570004 2.947766 3.505660 1.520556 2.172272 8 H 2.591725 2.633358 3.686553 2.157684 3.039970 9 H 3.426641 3.623386 4.279051 2.163066 2.756543 10 C 3.471330 4.125657 4.295220 2.543066 2.579044 11 H 4.319652 4.985858 5.035176 3.118244 2.933801 12 H 3.214094 4.099936 3.840791 2.538804 2.226929 13 C 4.369281 4.853844 5.316924 3.789367 4.000689 14 H 5.181647 5.542313 6.169901 4.421983 4.696699 15 H 4.012891 4.310330 5.044782 3.772059 4.228797 16 C 5.260172 5.905979 6.066090 4.840445 4.788527 17 H 4.973258 5.787497 5.612493 4.598166 4.321511 18 H 6.196481 6.847909 6.991443 5.581723 5.451357 19 C 5.901818 6.428538 6.724471 5.822441 5.900876 20 H 6.971130 7.535682 7.756479 6.826839 6.814909 21 H 6.026554 6.367970 6.959562 5.978244 6.253324 22 C 5.607701 6.162286 6.287340 5.896112 5.949768 23 H 6.168312 6.853125 6.707504 6.429673 6.298592 24 H 6.273529 6.685722 6.976342 6.707851 6.876806 25 C 4.225254 4.786890 4.869069 4.718120 4.841352 26 C 3.738880 4.559302 4.129462 4.206591 4.054224 27 C 3.749118 3.997625 4.552974 4.422909 4.864590 28 C 2.488328 3.417905 2.750316 3.115050 2.981274 29 H 4.590945 5.502793 4.841589 4.910473 4.539993 30 C 2.494680 2.613524 3.348414 3.386862 4.001855 31 H 4.604733 4.664687 5.472797 5.233816 5.778101 32 C 1.474299 2.142649 2.148312 2.477448 2.863667 33 H 2.700222 3.763598 2.581020 3.152146 2.686950 34 H 2.721161 2.374234 3.631039 3.625128 4.462683 6 7 8 9 10 6 H 0.000000 7 C 2.160039 0.000000 8 H 2.730776 1.123034 0.000000 9 H 2.277500 1.123193 1.803882 0.000000 10 C 3.406663 1.522268 2.182301 2.163219 0.000000 11 H 3.767950 2.176287 3.033298 2.306935 1.122133 12 H 3.563903 2.162099 2.809078 3.007687 1.125254 13 C 4.665573 2.547341 2.573588 3.120006 1.520492 14 H 5.126915 2.990517 3.004262 3.181880 2.161698 15 H 4.640842 2.598565 2.146814 3.307641 2.155646 16 C 5.832949 3.856630 3.956192 4.516049 2.534764 17 H 5.648085 3.932474 4.221993 4.702065 2.547426 18 H 6.498669 4.502542 4.717394 4.954594 3.093167 19 C 6.850137 4.885460 4.676350 5.638234 3.805609 20 H 7.853568 5.867284 5.729007 6.549895 4.664203 21 H 6.927596 4.892379 4.468895 5.560321 4.051529 22 C 6.982581 5.295248 5.016327 6.239308 4.399477 23 H 7.544935 5.961497 5.842617 6.916114 4.919509 24 H 7.761855 6.078258 5.629658 7.008179 5.324398 25 C 5.798221 4.368776 4.063284 5.421843 3.772003 26 C 5.310905 4.230639 4.236293 5.320886 3.600068 27 C 5.383461 4.018833 3.388510 5.033576 3.879616 28 C 4.160886 3.556078 3.662898 4.653062 3.350781 29 H 6.011762 4.961561 5.121451 6.000004 4.102930 30 C 4.238620 3.282695 2.617265 4.302677 3.633072 31 H 6.122396 4.635334 3.840485 5.539188 4.527726 32 C 3.413650 2.908596 2.711769 3.989663 3.267247 33 H 4.101965 3.906969 4.261809 4.912831 3.701739 34 H 4.252267 3.466984 2.566931 4.320377 4.152174 11 12 13 14 15 11 H 0.000000 12 H 1.805271 0.000000 13 C 2.164547 2.160404 0.000000 14 H 2.364326 3.057791 1.118867 0.000000 15 H 3.056801 2.679424 1.124485 1.802373 0.000000 16 C 2.969932 2.591241 1.524443 2.172576 2.184214 17 H 2.965787 2.124411 2.181496 3.024804 2.827585 18 H 3.140026 3.290627 2.158344 2.295141 3.022710 19 C 4.421544 3.786824 2.567094 3.132126 2.606682 20 H 5.103237 4.626741 3.433720 3.798016 3.642215 21 H 4.719863 4.281557 2.619319 2.946487 2.340005 22 C 5.207689 4.055081 3.487824 4.323557 3.242052 23 H 5.611079 4.386607 4.179358 5.030693 4.150105 24 H 6.174384 5.072519 4.283178 5.006351 3.836324 25 C 4.753931 3.306525 3.255159 4.280147 2.813531 26 C 4.492872 2.770259 3.626181 4.739048 3.479361 27 C 4.971612 3.703201 3.340870 4.247363 2.484678 28 C 4.265254 2.495321 3.865487 4.957323 3.680298 29 H 4.813791 3.154529 4.152474 5.226849 4.229918 30 C 4.750493 3.489458 3.584338 4.473749 2.744312 31 H 5.581154 4.540989 3.699496 4.409762 2.712384 32 C 4.301076 2.822430 3.760441 4.743131 3.281375 33 H 4.422798 2.709692 4.510540 5.565270 4.514541 34 H 5.231466 4.232635 4.081329 4.788090 3.121968 16 17 18 19 20 16 C 0.000000 17 H 1.125822 0.000000 18 H 1.122320 1.800355 0.000000 19 C 1.524181 2.170811 2.155327 0.000000 20 H 2.158196 2.712556 2.269303 1.122281 0.000000 21 H 2.168626 3.059362 2.715814 1.121795 1.806268 22 C 2.598058 2.660483 3.456968 1.537757 2.156719 23 H 3.016526 2.749553 3.705143 2.179795 2.363529 24 H 3.521870 3.750677 4.301257 2.176376 2.582665 25 C 2.903346 2.741839 3.986306 2.479221 3.408433 26 C 3.269169 2.625928 4.293261 3.370310 4.194730 27 C 3.559474 3.689746 4.653916 3.152893 4.203763 28 C 3.994145 3.368662 5.009295 4.412008 5.344288 29 H 3.454148 2.578109 4.314580 3.586696 4.172803 30 C 4.225355 4.242629 5.311123 4.243548 5.347545 31 H 3.925842 4.303803 4.928522 3.214575 4.186344 32 C 4.354934 4.052518 5.404899 4.735061 5.799662 33 H 4.602630 3.804480 5.506085 5.211381 6.062728 34 H 4.954251 5.123480 5.985799 4.953917 6.063638 21 22 23 24 25 21 H 0.000000 22 C 2.170991 0.000000 23 H 3.072961 1.122774 0.000000 24 H 2.370716 1.123736 1.809140 0.000000 25 C 2.899732 1.475812 2.143843 2.146390 0.000000 26 C 4.028600 2.496291 2.620860 3.355762 1.405878 27 C 3.072755 2.493678 3.415640 2.733021 1.403120 28 C 4.910981 3.748837 4.002475 4.551399 2.423712 29 H 4.459006 2.715404 2.378107 3.641378 2.154756 30 C 4.157239 3.748985 4.565667 4.118640 2.425322 31 H 2.799738 2.710948 3.762435 2.559168 2.152077 32 C 4.923828 4.231999 4.795994 4.861800 2.800734 33 H 5.812355 4.603953 4.672859 5.475195 3.396200 34 H 4.652578 4.598760 5.506419 4.823431 3.394138 26 27 28 29 30 26 C 0.000000 27 C 2.422224 0.000000 28 C 1.391864 2.794308 0.000000 29 H 1.076164 3.398439 2.140409 0.000000 30 C 2.796017 1.397113 2.422776 3.871874 0.000000 31 H 3.399042 1.076560 3.870586 4.290641 2.145087 32 C 2.423336 2.425360 1.404997 3.394800 1.403663 33 H 2.141875 3.870145 1.076210 2.461695 3.397319 34 H 3.871261 2.142577 3.400736 4.946853 1.075672 31 32 33 34 31 H 0.000000 32 C 3.397120 0.000000 33 H 4.946173 2.150995 0.000000 34 H 2.460783 2.155395 4.290853 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0843837 0.6417594 0.4946298 Leave Link 202 at Fri May 8 10:39:31 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 Fri May 8 10:39:31 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= 443.567939760 ECS= 5.695506141 EG= 0.601165576 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 449.864611477 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 525.8726407204 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:39:31 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:39:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:39:32 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 Fri May 8 10:39:32 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.651864198039220E-02 DIIS: error= 8.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.651864198039220E-02 IErMin= 1 ErrMin= 8.93D-03 ErrMax= 8.93D-03 EMaxC= 1.00D-01 BMatC= 4.32D-03 BMatP= 4.32D-03 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.67D-03 MaxDP=2.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.976359393598614E-02 Delta-E= -0.016282235916 Rises=F Damp=F DIIS: error= 3.98D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.976359393598614E-02 IErMin= 2 ErrMin= 3.98D-03 ErrMax= 3.98D-03 EMaxC= 1.00D-01 BMatC= 7.24D-04 BMatP= 4.32D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.98D-02 Coeff-Com: -0.609D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D+00 0.158D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=1.68D-02 DE=-1.63D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.135944913301955E-01 Delta-E= -0.003830897394 Rises=F Damp=F DIIS: error= 5.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.135944913301955E-01 IErMin= 3 ErrMin= 5.46D-04 ErrMax= 5.46D-04 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 7.24D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.46D-03 Coeff-Com: 0.200D+00-0.635D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.199D+00-0.632D+00 0.143D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=2.80D-03 DE=-3.83D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.136994238453099E-01 Delta-E= -0.000104932515 Rises=F Damp=F DIIS: error= 8.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.136994238453099E-01 IErMin= 4 ErrMin= 8.30D-05 ErrMax= 8.30D-05 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-01 0.283D+00-0.721D+00 0.152D+01 Coeff: -0.871D-01 0.283D+00-0.721D+00 0.152D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=3.93D-04 DE=-1.05D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.137024019521732E-01 Delta-E= -0.000002978107 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.137024019521732E-01 IErMin= 5 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 4.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-01-0.748D-01 0.197D+00-0.548D+00 0.140D+01 Coeff: 0.229D-01-0.748D-01 0.197D+00-0.548D+00 0.140D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.86D-06 MaxDP=9.19D-05 DE=-2.98D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.137025375731810E-01 Delta-E= -0.000000135621 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.137025375731810E-01 IErMin= 6 ErrMin= 5.11D-06 ErrMax= 5.11D-06 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.142D-01-0.380D-01 0.121D+00-0.471D+00 0.138D+01 Coeff: -0.432D-02 0.142D-01-0.380D-01 0.121D+00-0.471D+00 0.138D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=4.21D-05 DE=-1.36D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.137025498703451E-01 Delta-E= -0.000000012297 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.137025498703451E-01 IErMin= 7 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-04-0.276D-03 0.106D-02-0.100D-01 0.102D+00-0.674D+00 Coeff-Com: 0.158D+01 Coeff: 0.773D-04-0.276D-03 0.106D-02-0.100D-01 0.102D+00-0.674D+00 Coeff: 0.158D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=2.91D-05 DE=-1.23D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.137025533895212E-01 Delta-E= -0.000000003519 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.137025533895212E-01 IErMin= 8 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 6.63D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-03-0.251D-02 0.654D-02-0.182D-01 0.499D-01 0.186D-02 Coeff-Com: -0.752D+00 0.171D+01 Coeff: 0.774D-03-0.251D-02 0.654D-02-0.182D-01 0.499D-01 0.186D-02 Coeff: -0.752D+00 0.171D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=2.07D-05 DE=-3.52D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.137025544390781E-01 Delta-E= -0.000000001050 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.137025544390781E-01 IErMin= 9 ErrMin= 4.33D-07 ErrMax= 4.33D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 6.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.379D-03-0.100D-02 0.278D-02-0.756D-02 0.277D-01 Coeff-Com: 0.169D-01-0.425D+00 0.139D+01 Coeff: -0.117D-03 0.379D-03-0.100D-02 0.278D-02-0.756D-02 0.277D-01 Coeff: 0.169D-01-0.425D+00 0.139D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=6.79D-06 DE=-1.05D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.137025545484448E-01 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.137025545484448E-01 IErMin=10 ErrMin= 8.64D-08 ErrMax= 8.64D-08 EMaxC= 1.00D-01 BMatC= 9.58D-13 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04 0.413D-04-0.114D-03 0.336D-03-0.126D-02-0.805D-04 Coeff-Com: 0.201D-01-0.123D-01-0.284D+00 0.128D+01 Coeff: -0.122D-04 0.413D-04-0.114D-03 0.336D-03-0.126D-02-0.805D-04 Coeff: 0.201D-01-0.123D-01-0.284D+00 0.128D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.22D-08 MaxDP=1.37D-06 DE=-1.09D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.137025545534470E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.137025545534470E-01 IErMin=11 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 6.28D-14 BMatP= 9.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-06 0.144D-05-0.134D-05-0.966D-05 0.556D-04 0.555D-03 Coeff-Com: -0.440D-02 0.557D-02 0.451D-01-0.342D+00 0.130D+01 Coeff: -0.595D-06 0.144D-05-0.134D-05-0.966D-05 0.556D-04 0.555D-03 Coeff: -0.440D-02 0.557D-02 0.451D-01-0.342D+00 0.130D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.21D-07 DE=-5.00D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.137025545524239E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.28D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.137025545534470E-01 IErMin=12 ErrMin= 9.28D-09 ErrMax= 9.28D-09 EMaxC= 1.00D-01 BMatC= 6.03D-15 BMatP= 6.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-05 0.443D-05-0.127D-04 0.454D-04-0.167D-03 0.112D-03 Coeff-Com: 0.167D-02-0.316D-02-0.133D-01 0.111D+00-0.571D+00 0.147D+01 Coeff: -0.130D-05 0.443D-05-0.127D-04 0.454D-04-0.167D-03 0.112D-03 Coeff: 0.167D-02-0.316D-02-0.133D-01 0.111D+00-0.571D+00 0.147D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.30D-09 MaxDP=1.20D-07 DE= 1.02D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.30D-09 MaxDP=1.20D-07 DE= 1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.137025545524E-01 A.U. after 13 cycles Convg = 0.5300D-08 -V/T = 0.9999 KE=-1.241547985830D+02 PE=-8.761339609450D+02 EE= 4.744024162530D+02 Leave Link 502 at Fri May 8 10:39:32 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 Fri May 8 10:39:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:39:33 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 Fri May 8 10:39:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.40532238D-02 2.46030059D-01-4.58848873D-02 Cartesian Forces: Max 0.018887455 RMS 0.005739001 Leave Link 716 at Fri May 8 10:39:33 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:39:33 2009, MaxMem= 157286400 cpu: 0.0 (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 203.1981495864 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:39:33 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 6.370D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:39:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:39:34 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= -231.076340939247 Leave Link 401 at Fri May 8 10:39:34 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:39:36 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000832 CU -0.000720 UV -0.000813 TOTAL -230.764599 ITN= 1 MaxIt= 64 E= -230.7622342616 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7652144662 DE=-2.98D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7656618259 DE=-4.47D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7657768251 DE=-1.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7657990901 DE=-2.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7658046594 DE=-5.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7658062832 DE=-1.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7658068113 DE=-5.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7658069995 DE=-1.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7658070740 DE=-7.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7658071068 DE=-3.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7658071228 DE=-1.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7658071313 DE=-8.46D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7658071360 ( 1) 0.9364044 ( 3)-0.1589773 ( 31)-0.1488027 ( 17) 0.1394321 ( 13)-0.1173295 ( 36) 0.1138758 ( 64) 0.1130412 ( 60)-0.0423075 ( 29)-0.0413429 ( 101)-0.0400332 ( 67) 0.0344554 ( 69)-0.0344509 ( 42)-0.0344218 ( 40)-0.0331521 ( 11)-0.0321950 ( 78)-0.0315995 ( 14)-0.0315973 ( 105)-0.0273569 ( 142)-0.0264639 ( 135) 0.0149241 ( 171) 0.0146248 ( 57)-0.0140515 ( 53)-0.0137889 ( 160) 0.0127993 ( 50)-0.0115852 ( 51)-0.0113138 ( 91) 0.0111975 ( 84) 0.0109189 ( 145) 0.0107141 ( 116) 0.0103283 ( 163)-0.0101238 ( 98) 0.0096175 ( 133) 0.0088651 ( 110) 0.0079128 ( 131)-0.0077762 ( 122)-0.0072207 ( 146) 0.0071535 ( 55)-0.0068916 ( 46)-0.0067102 ( 126)-0.0064939 ( 93) 0.0064678 ( 82) 0.0060055 ( 121)-0.0059968 ( 175)-0.0050853 ( 128)-0.0041996 ( 119)-0.0038502 ( 158) 0.0017842 ( 162) 0.0017532 ( 21) 0.0012603 ( 24)-0.0011787 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195746D+01 2 -0.106888D-05 0.189682D+01 3 -0.937700D-07 -0.505427D-08 0.189034D+01 4 -0.255795D-07 -0.232315D-05 -0.123635D-05 0.110995D+00 5 0.746784D-07 -0.238230D-06 0.742249D-07 -0.614920D-08 0.104348D+00 6 0.399346D-06 0.392494D-07 0.425449D-07 0.104684D-06 0.140774D-05 6 6 0.400453D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:40:01 2009, MaxMem= 157286400 cpu: 24.3 (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 Fri May 8 10:40:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434647 TIMES. Leave Link 702 at Fri May 8 10:40:04 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= 877194 KCalc= 0 KAssym= 607665 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:40:12 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.49472242D-02 1.81168779D-01-3.11242468D-02 Cartesian Forces: Max 0.015607663 RMS 0.003429664 Leave Link 716 at Fri May 8 10:40:12 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:40:12 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= 85.947074081 ECS= 2.327010170 EG= 0.203338714 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.477422966 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 119.7618448005 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:40:12 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 Fri May 8 10:40:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:40:12 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. Leave Link 401 at Fri May 8 10:40:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.516435078773583E-01 DIIS: error= 6.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.516435078773583E-01 IErMin= 1 ErrMin= 6.05D-03 ErrMax= 6.05D-03 EMaxC= 1.00D-01 BMatC= 9.93D-04 BMatP= 9.93D-04 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.15D-03 MaxDP=1.23D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.476415995225921E-01 Delta-E= -0.004001908355 Rises=F Damp=F DIIS: error= 2.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.476415995225921E-01 IErMin= 2 ErrMin= 2.71D-03 ErrMax= 2.71D-03 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 9.93D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.71D-02 Coeff-Com: -0.655D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.637D+00 0.164D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.68D-03 MaxDP=9.65D-03 DE=-4.00D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.465495965177070E-01 Delta-E= -0.001092003005 Rises=F Damp=F DIIS: error= 3.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.465495965177070E-01 IErMin= 3 ErrMin= 3.62D-04 ErrMax= 3.62D-04 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 Coeff-Com: 0.259D+00-0.771D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D+00-0.768D+00 0.151D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=2.03D-03 DE=-1.09D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.465108957711777E-01 Delta-E= -0.000038700747 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.465108957711777E-01 IErMin= 4 ErrMin= 5.84D-05 ErrMax= 5.84D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 5.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.341D+00-0.757D+00 0.153D+01 Coeff: -0.112D+00 0.341D+00-0.757D+00 0.153D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=5.33D-05 MaxDP=2.39D-04 DE=-3.87D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.465099518393117E-01 Delta-E= -0.000000943932 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.465099518393117E-01 IErMin= 5 ErrMin= 9.71D-06 ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-01-0.956D-01 0.215D+00-0.510D+00 0.136D+01 Coeff: 0.315D-01-0.956D-01 0.215D+00-0.510D+00 0.136D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=7.23D-05 DE=-9.44D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.465099167019360E-01 Delta-E= -0.000000035137 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.465099167019360E-01 IErMin= 6 ErrMin= 5.11D-06 ErrMax= 5.11D-06 EMaxC= 1.00D-01 BMatC= 6.71D-10 BMatP= 4.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.621D-01-0.140D+00 0.342D+00-0.109D+01 0.185D+01 Coeff: -0.205D-01 0.621D-01-0.140D+00 0.342D+00-0.109D+01 0.185D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=5.21D-05 DE=-3.51D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.465099074347819E-01 Delta-E= -0.000000009267 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.465099074347819E-01 IErMin= 7 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 6.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.316D-01 0.713D-01-0.176D+00 0.612D+00-0.145D+01 Coeff-Com: 0.196D+01 Coeff: 0.104D-01-0.316D-01 0.713D-01-0.176D+00 0.612D+00-0.145D+01 Coeff: 0.196D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=3.13D-05 DE=-9.27D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.465099053326412E-01 Delta-E= -0.000000002102 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.465099053326412E-01 IErMin= 8 ErrMin= 6.04D-07 ErrMax= 6.04D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.467D-02-0.105D-01 0.266D-01-0.107D+00 0.353D+00 Coeff-Com: -0.825D+00 0.156D+01 Coeff: -0.155D-02 0.467D-02-0.105D-01 0.266D-01-0.107D+00 0.353D+00 Coeff: -0.825D+00 0.156D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=8.85D-06 DE=-2.10D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.465099051880316E-01 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 8.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.465099051880316E-01 IErMin= 9 ErrMin= 8.51D-08 ErrMax= 8.51D-08 EMaxC= 1.00D-01 BMatC= 4.92D-13 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-04-0.292D-03 0.650D-03-0.190D-02 0.107D-01-0.515D-01 Coeff-Com: 0.168D+00-0.502D+00 0.138D+01 Coeff: 0.990D-04-0.292D-03 0.650D-03-0.190D-02 0.107D-01-0.515D-01 Coeff: 0.168D+00-0.502D+00 0.138D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.12D-06 DE=-1.45D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.465099051841520E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.465099051841520E-01 IErMin=10 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 2.49D-14 BMatP= 4.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-06-0.105D-05 0.207D-05 0.123D-03-0.184D-02 0.127D-01 Coeff-Com: -0.484D-01 0.161D+00-0.565D+00 0.144D+01 Coeff: -0.397D-06-0.105D-05 0.207D-05 0.123D-03-0.184D-02 0.127D-01 Coeff: -0.484D-01 0.161D+00-0.565D+00 0.144D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.37D-07 DE=-3.88D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.465099051840383E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.65D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.465099051840383E-01 IErMin=11 ErrMin= 4.65D-09 ErrMax= 4.65D-09 EMaxC= 1.00D-01 BMatC= 1.42D-15 BMatP= 2.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-05-0.123D-04 0.287D-04-0.127D-03 0.977D-03-0.545D-02 Coeff-Com: 0.195D-01-0.643D-01 0.231D+00-0.730D+00 0.155D+01 Coeff: 0.430D-05-0.123D-04 0.287D-04-0.127D-03 0.977D-03-0.545D-02 Coeff: 0.195D-01-0.643D-01 0.231D+00-0.730D+00 0.155D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=4.53D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.73D-09 MaxDP=4.53D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.465099051840E-01 A.U. after 12 cycles Convg = 0.5725D-08 -V/T = 1.0009 KE=-4.958470629192D+01 PE=-1.690379446212D+02 EE= 9.890731601786D+01 Leave Link 502 at Fri May 8 10:40:12 2009, MaxMem= 157286400 cpu: 0.0 (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 Fri May 8 10:40:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:40:13 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 Fri May 8 10:40:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.84973646D-02 2.09792500D-01-3.54341120D-02 Cartesian Forces: Max 0.033792716 RMS 0.008109528 Leave Link 716 at Fri May 8 10:40:13 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.046509905184 ONIOM: gridpoint 2 method: high system: model energy: -230.765807135987 ONIOM: gridpoint 3 method: low system: real energy: -0.013702554552 ONIOM: extrapolated energy = -230.826019595723 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.05030835D-02 2.17406339D-01-4.15750222D-02 ONIOM: Dipole moment (Debye): X= 0.0775 Y= 0.5526 Z= -0.1057 Tot= 0.5679 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:40:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.05030835D-02 2.17406339D-01-4.15750222D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397808 0.000269308 0.000376569 2 1 0.000330463 0.000075284 -0.000648006 3 1 0.000303816 -0.000154874 0.000064257 4 6 -0.000072549 -0.001936712 0.000130807 5 1 -0.000344065 -0.000238606 0.001244527 6 1 -0.000530402 0.000051462 -0.000525701 7 6 0.001170456 0.000420042 0.000847921 8 1 0.000520161 0.000529215 -0.000044330 9 1 0.000194109 -0.000718558 -0.000129952 10 6 0.000129878 -0.001571544 -0.002512168 11 1 -0.000830388 -0.000650568 0.000599050 12 1 -0.000056152 0.000315619 -0.000167163 13 6 -0.001167534 -0.002798037 0.001032845 14 1 0.001265905 0.000872287 0.000649008 15 1 0.002487742 -0.000794907 -0.000987255 16 6 -0.000576849 -0.003077176 -0.000439641 17 1 0.001269022 -0.000158752 0.001989585 18 1 0.000155757 0.000344755 -0.000096787 19 6 -0.002992161 -0.002115211 0.001527012 20 1 0.000187655 -0.000369558 0.000187230 21 1 -0.000421140 -0.000085013 -0.000059505 22 6 -0.003628665 0.004620641 -0.000354473 23 1 -0.000248085 0.000226832 0.000207922 24 1 -0.000161640 0.000935294 -0.000712984 25 6 0.002003664 -0.000399272 -0.000758458 26 6 0.002355455 0.000798416 0.000376604 27 6 -0.000885222 0.002089150 -0.000058088 28 6 -0.001285865 0.001500725 0.000384464 29 1 -0.000070664 0.000186555 0.000102664 30 6 0.001619211 -0.000321055 -0.001315792 31 1 -0.000299384 0.000124126 -0.000481087 32 6 -0.000737249 0.002256943 -0.000549649 33 1 0.000286259 -0.000222813 0.000087484 34 1 -0.000369351 -0.000003998 0.000033092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004620641 RMS 0.001176396 Leave Link 716 at Fri May 8 10:40:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007729412 RMS 0.001163711 Search for a local minimum. Step number 20 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11637D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 DE= 1.32D-04 DEPred=-7.97D-04 R=-1.66D-01 Trust test=-1.66D-01 RLast= 6.18D-01 DXMaxT set to 1.50D+00 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.55668. Iteration 1 RMS(Cart)= 0.03864331 RMS(Int)= 0.00060549 Iteration 2 RMS(Cart)= 0.00082658 RMS(Int)= 0.00010964 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00010964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 -0.00071 0.00017 0.00000 0.00017 2.12419 R2 2.12225 -0.00016 -0.00004 0.00000 -0.00004 2.12221 R3 2.89687 -0.00428 -0.00467 0.00000 -0.00475 2.89212 R4 2.78602 -0.00292 -0.00301 0.00000 -0.00297 2.78305 R5 2.12266 -0.00122 -0.00039 0.00000 -0.00039 2.12227 R6 2.11995 0.00032 0.00055 0.00000 0.00055 2.12050 R7 2.87344 0.00018 -0.00002 0.00000 -0.00004 2.87340 R8 2.12223 -0.00005 0.00040 0.00000 0.00040 2.12262 R9 2.12253 -0.00075 0.00067 0.00000 0.00067 2.12319 R10 2.87667 -0.00031 -0.00149 0.00000 -0.00161 2.87506 R11 2.12052 -0.00083 -0.00047 0.00000 -0.00047 2.12006 R12 2.12642 -0.00014 -0.00200 0.00000 -0.00200 2.12442 R13 2.87331 0.00107 -0.00245 0.00000 -0.00243 2.87088 R14 2.11435 0.00134 0.00184 0.00000 0.00184 2.11620 R15 2.12497 -0.00054 -0.00063 0.00000 -0.00063 2.12434 R16 2.88078 -0.00334 -0.00188 0.00000 -0.00198 2.87880 R17 2.12750 -0.00196 -0.00086 0.00000 -0.00086 2.12663 R18 2.12088 0.00038 -0.00134 0.00000 -0.00134 2.11954 R19 2.88029 -0.00540 -0.00028 0.00000 -0.00024 2.88005 R20 2.12080 0.00003 -0.00115 0.00000 -0.00115 2.11966 R21 2.11989 -0.00013 0.00076 0.00000 0.00076 2.12064 R22 2.90594 -0.00773 -0.00418 0.00000 -0.00416 2.90178 R23 2.12174 -0.00033 0.00004 0.00000 0.00004 2.12178 R24 2.12355 -0.00101 0.00057 0.00000 0.00057 2.12412 R25 2.78888 -0.00449 -0.00124 0.00000 -0.00117 2.78771 R26 2.65672 -0.00141 0.00035 0.00000 0.00030 2.65702 R27 2.65151 -0.00105 -0.00031 0.00000 -0.00023 2.65129 R28 2.63024 0.00120 -0.00118 0.00000 -0.00117 2.62907 R29 2.03365 -0.00015 0.00003 0.00000 0.00003 2.03369 R30 2.64016 -0.00228 -0.00057 0.00000 -0.00051 2.63965 R31 2.03440 -0.00055 -0.00039 0.00000 -0.00039 2.03401 R32 2.65506 -0.00045 0.00027 0.00000 0.00033 2.65539 R33 2.03374 -0.00024 -0.00013 0.00000 -0.00013 2.03362 R34 2.65254 -0.00126 -0.00113 0.00000 -0.00116 2.65138 R35 2.03273 0.00015 0.00027 0.00000 0.00027 2.03299 A1 1.87009 -0.00024 -0.00013 0.00000 -0.00010 1.86999 A2 1.90317 0.00087 0.00064 0.00000 0.00053 1.90370 A3 1.92646 0.00045 0.00188 0.00000 0.00194 1.92840 A4 1.89114 0.00063 0.00381 0.00000 0.00381 1.89494 A5 1.93530 0.00074 -0.00012 0.00000 -0.00031 1.93498 A6 1.93599 -0.00236 -0.00583 0.00000 -0.00562 1.93036 A7 1.90061 -0.00003 -0.00308 0.00000 -0.00318 1.89743 A8 1.87268 0.00035 0.00520 0.00000 0.00521 1.87789 A9 2.00067 -0.00100 -0.00523 0.00000 -0.00510 1.99557 A10 1.87549 -0.00039 -0.00331 0.00000 -0.00329 1.87221 A11 1.91259 0.00033 0.00291 0.00000 0.00300 1.91559 A12 1.89760 0.00077 0.00358 0.00000 0.00342 1.90101 A13 1.89326 0.00106 0.00130 0.00000 0.00130 1.89455 A14 1.90029 -0.00056 -0.00085 0.00000 -0.00099 1.89929 A15 1.97903 -0.00013 0.00488 0.00000 0.00515 1.98417 A16 1.86487 -0.00010 -0.00281 0.00000 -0.00277 1.86209 A17 1.92439 -0.00035 -0.00670 0.00000 -0.00684 1.91755 A18 1.89850 0.00008 0.00372 0.00000 0.00371 1.90221 A19 1.91715 -0.00118 0.00217 0.00000 0.00224 1.91939 A20 1.89495 0.00094 0.00583 0.00000 0.00586 1.90082 A21 1.98422 -0.00048 -0.01249 0.00000 -0.01264 1.97158 A22 1.86555 -0.00017 0.00038 0.00000 0.00037 1.86591 A23 1.90341 0.00039 0.00294 0.00000 0.00291 1.90632 A24 1.89475 0.00053 0.00185 0.00000 0.00196 1.89672 A25 1.90286 -0.00032 0.00470 0.00000 0.00460 1.90746 A26 1.88919 0.00200 0.00334 0.00000 0.00341 1.89260 A27 1.96704 0.00087 0.00266 0.00000 0.00272 1.96976 A28 1.86606 0.00018 -0.00024 0.00000 -0.00021 1.86585 A29 1.91287 -0.00094 0.00011 0.00000 0.00013 1.91300 A30 1.92291 -0.00178 -0.01067 0.00000 -0.01070 1.91221 A31 1.91786 0.00136 0.00097 0.00000 0.00100 1.91886 A32 1.89034 0.00052 0.00741 0.00000 0.00729 1.89763 A33 2.00214 -0.00247 -0.01830 0.00000 -0.01805 1.98409 A34 1.85732 -0.00009 0.00064 0.00000 0.00068 1.85800 A35 1.90379 0.00033 -0.00313 0.00000 -0.00303 1.90076 A36 1.88664 0.00048 0.01379 0.00000 0.01358 1.90023 A37 1.89049 0.00087 0.01234 0.00000 0.01208 1.90257 A38 1.90490 0.00105 0.00471 0.00000 0.00477 1.90967 A39 2.02628 -0.00293 -0.02372 0.00000 -0.02323 2.00305 A40 1.87103 -0.00034 -0.00004 0.00000 0.00007 1.87110 A41 1.87298 0.00047 0.00827 0.00000 0.00806 1.88104 A42 1.89226 0.00101 -0.00023 0.00000 -0.00034 1.89192 A43 1.90301 -0.00011 0.00139 0.00000 0.00118 1.90419 A44 1.89750 -0.00093 0.00166 0.00000 0.00150 1.89900 A45 1.93195 0.00101 -0.01154 0.00000 -0.01089 1.92105 A46 1.87240 0.00024 0.00132 0.00000 0.00142 1.87382 A47 1.92757 -0.00004 0.00013 0.00000 0.00006 1.92763 A48 1.93007 -0.00022 0.00736 0.00000 0.00707 1.93714 A49 2.09499 0.00090 -0.00365 0.00000 -0.00351 2.09148 A50 2.09465 -0.00119 0.00070 0.00000 0.00075 2.09540 A51 2.07962 0.00033 -0.00021 0.00000 -0.00026 2.07937 A52 2.09552 -0.00038 0.00080 0.00000 0.00079 2.09631 A53 2.09264 0.00021 0.00023 0.00000 0.00023 2.09287 A54 2.08980 0.00025 -0.00098 0.00000 -0.00097 2.08884 A55 2.09475 0.00029 0.00073 0.00000 0.00083 2.09558 A56 2.09179 -0.00020 0.00000 0.00000 -0.00005 2.09173 A57 2.08919 0.00003 -0.00050 0.00000 -0.00053 2.08865 A58 2.09608 -0.00038 0.00035 0.00000 0.00047 2.09654 A59 2.09215 0.00009 -0.00087 0.00000 -0.00090 2.09126 A60 2.08771 0.00040 0.00138 0.00000 0.00134 2.08905 A61 2.09413 0.00056 0.00064 0.00000 0.00062 2.09475 A62 2.08627 0.00015 -0.00016 0.00000 -0.00014 2.08613 A63 2.09765 -0.00064 -0.00077 0.00000 -0.00076 2.09689 A64 2.08683 0.00132 -0.00057 0.00000 -0.00068 2.08615 A65 2.09724 -0.00118 0.00142 0.00000 0.00161 2.09885 A66 2.08081 -0.00007 0.00009 0.00000 0.00004 2.08085 D1 -2.82783 -0.00011 -0.02161 0.00000 -0.02161 -2.84944 D2 -0.80287 -0.00039 -0.02433 0.00000 -0.02434 -0.82721 D3 1.30618 0.00020 -0.01940 0.00000 -0.01951 1.28667 D4 -0.79792 0.00042 -0.01931 0.00000 -0.01934 -0.81726 D5 1.22704 0.00014 -0.02202 0.00000 -0.02207 1.20497 D6 -2.94709 0.00073 -0.01709 0.00000 -0.01724 -2.96433 D7 1.33025 0.00027 -0.02065 0.00000 -0.02078 1.30947 D8 -2.92798 -0.00001 -0.02336 0.00000 -0.02351 -2.95149 D9 -0.81893 0.00058 -0.01843 0.00000 -0.01867 -0.83760 D10 2.95447 0.00035 0.05680 0.00000 0.05667 3.01114 D11 -0.39306 0.00070 0.06221 0.00000 0.06215 -0.33091 D12 0.88487 -0.00011 0.05584 0.00000 0.05575 0.94062 D13 -2.46267 0.00025 0.06124 0.00000 0.06123 -2.40143 D14 -1.21729 0.00018 0.05500 0.00000 0.05491 -1.16239 D15 1.71836 0.00053 0.06041 0.00000 0.06039 1.77875 D16 -0.43975 -0.00028 -0.01182 0.00000 -0.01187 -0.45161 D17 -2.46306 -0.00044 -0.00874 0.00000 -0.00875 -2.47181 D18 1.70421 -0.00005 -0.01617 0.00000 -0.01622 1.68799 D19 -2.58247 0.00022 -0.00628 0.00000 -0.00636 -2.58883 D20 1.67740 0.00007 -0.00320 0.00000 -0.00324 1.67416 D21 -0.43852 0.00046 -0.01063 0.00000 -0.01071 -0.44922 D22 1.65552 0.00006 -0.00602 0.00000 -0.00607 1.64945 D23 -0.36779 -0.00009 -0.00295 0.00000 -0.00296 -0.37074 D24 -2.48371 0.00029 -0.01037 0.00000 -0.01042 -2.49413 D25 1.69927 -0.00079 0.03008 0.00000 0.03001 1.72927 D26 -0.33502 -0.00047 0.02502 0.00000 0.02493 -0.31009 D27 -2.44579 -0.00150 0.02674 0.00000 0.02656 -2.41923 D28 -2.45724 0.00023 0.03021 0.00000 0.03023 -2.42701 D29 1.79166 0.00055 0.02515 0.00000 0.02515 1.81681 D30 -0.31911 -0.00048 0.02687 0.00000 0.02678 -0.29233 D31 -0.41766 -0.00005 0.02519 0.00000 0.02517 -0.39249 D32 -2.45194 0.00027 0.02012 0.00000 0.02009 -2.43185 D33 1.72047 -0.00076 0.02185 0.00000 0.02172 1.74219 D34 -1.45083 0.00077 0.04524 0.00000 0.04525 -1.40559 D35 0.57306 0.00191 0.04936 0.00000 0.04935 0.62241 D36 2.70426 0.00162 0.03992 0.00000 0.03998 2.74423 D37 0.69485 -0.00080 0.04159 0.00000 0.04155 0.73639 D38 2.71874 0.00034 0.04571 0.00000 0.04565 2.76439 D39 -1.43325 0.00006 0.03627 0.00000 0.03627 -1.39697 D40 2.72147 -0.00049 0.04468 0.00000 0.04466 2.76613 D41 -1.53782 0.00065 0.04879 0.00000 0.04876 -1.48906 D42 0.59338 0.00036 0.03936 0.00000 0.03939 0.63276 D43 -0.31911 -0.00166 -0.03564 0.00000 -0.03574 -0.35485 D44 1.70311 -0.00073 -0.03012 0.00000 -0.03025 1.67286 D45 -2.47123 -0.00136 -0.01930 0.00000 -0.01951 -2.49074 D46 -2.44154 -0.00116 -0.04357 0.00000 -0.04357 -2.48511 D47 -0.41932 -0.00024 -0.03805 0.00000 -0.03808 -0.45740 D48 1.68953 -0.00086 -0.02723 0.00000 -0.02734 1.66219 D49 1.79296 0.00023 -0.03714 0.00000 -0.03711 1.75584 D50 -2.46801 0.00116 -0.03161 0.00000 -0.03163 -2.49963 D51 -0.35916 0.00053 -0.02079 0.00000 -0.02089 -0.38004 D52 -2.53015 -0.00004 0.03214 0.00000 0.03219 -2.49796 D53 -0.49854 0.00061 0.04176 0.00000 0.04169 -0.45685 D54 1.64561 0.00067 0.02831 0.00000 0.02834 1.67395 D55 1.59341 -0.00031 0.04595 0.00000 0.04597 1.63938 D56 -2.65817 0.00034 0.05557 0.00000 0.05548 -2.60269 D57 -0.51402 0.00040 0.04211 0.00000 0.04212 -0.47190 D58 -0.41927 -0.00064 0.03939 0.00000 0.03945 -0.37982 D59 1.61234 0.00001 0.04901 0.00000 0.04895 1.66129 D60 -2.52669 0.00007 0.03556 0.00000 0.03560 -2.49110 D61 1.38795 -0.00025 -0.06308 0.00000 -0.06314 1.32481 D62 -2.85914 -0.00054 -0.05980 0.00000 -0.05995 -2.91909 D63 -0.73585 -0.00078 -0.05688 0.00000 -0.05708 -0.79292 D64 -0.72883 0.00020 -0.06940 0.00000 -0.06940 -0.79823 D65 1.30726 -0.00008 -0.06612 0.00000 -0.06621 1.24105 D66 -2.85263 -0.00033 -0.06320 0.00000 -0.06334 -2.91597 D67 -2.74448 -0.00016 -0.07356 0.00000 -0.07351 -2.81798 D68 -0.70838 -0.00044 -0.07028 0.00000 -0.07032 -0.77871 D69 1.41491 -0.00069 -0.06736 0.00000 -0.06745 1.34746 D70 1.68364 0.00065 0.00444 0.00000 0.00444 1.68808 D71 -1.27799 0.00032 0.02294 0.00000 0.02283 -1.25516 D72 -0.42565 0.00014 0.01011 0.00000 0.01005 -0.41560 D73 2.89591 -0.00019 0.02861 0.00000 0.02844 2.92435 D74 -2.49553 0.00000 0.00369 0.00000 0.00376 -2.49176 D75 0.82603 -0.00033 0.02219 0.00000 0.02216 0.84819 D76 -2.79424 -0.00142 0.01156 0.00000 0.01137 -2.78286 D77 0.23741 -0.00059 0.01204 0.00000 0.01193 0.24935 D78 0.16894 -0.00125 -0.00667 0.00000 -0.00674 0.16219 D79 -3.08260 -0.00042 -0.00619 0.00000 -0.00618 -3.08878 D80 2.77926 0.00168 -0.00608 0.00000 -0.00584 2.77342 D81 -0.23099 0.00069 -0.00808 0.00000 -0.00795 -0.23894 D82 -0.18395 0.00130 0.01267 0.00000 0.01277 -0.17118 D83 3.08899 0.00030 0.01067 0.00000 0.01065 3.09964 D84 0.00865 0.00002 -0.00449 0.00000 -0.00452 0.00413 D85 3.02071 0.00091 0.00384 0.00000 0.00392 3.02463 D86 -3.02318 -0.00080 -0.00505 0.00000 -0.00515 -3.02833 D87 -0.01112 0.00009 0.00328 0.00000 0.00329 -0.00783 D88 0.02159 -0.00030 -0.00751 0.00000 -0.00754 0.01405 D89 -3.01151 -0.00098 -0.00451 0.00000 -0.00460 -3.01612 D90 3.03203 0.00068 -0.00548 0.00000 -0.00539 3.02664 D91 -0.00107 -0.00001 -0.00248 0.00000 -0.00246 -0.00352 D92 2.76629 0.00132 0.01513 0.00000 0.01533 2.78162 D93 -0.17131 0.00111 0.00962 0.00000 0.00971 -0.16159 D94 -0.24610 0.00046 0.00697 0.00000 0.00706 -0.23904 D95 3.09948 0.00024 0.00146 0.00000 0.00145 3.10093 D96 -2.78032 -0.00142 -0.00891 0.00000 -0.00905 -2.78936 D97 0.15604 -0.00090 -0.00359 0.00000 -0.00366 0.15238 D98 0.25207 -0.00068 -0.01189 0.00000 -0.01196 0.24011 D99 -3.09476 -0.00016 -0.00657 0.00000 -0.00658 -3.10133 Item Value Threshold Converged? Maximum Force 0.007729 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.180144 0.001800 NO RMS Displacement 0.038813 0.001200 NO Predicted change in Energy=-2.799519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:40:13 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 -2.839260 -0.149714 0.583725 2 1 0 -3.114522 -0.063354 1.670149 3 1 0 -3.641818 -0.757645 0.086220 4 6 0 -2.827442 1.247022 -0.041771 5 1 0 -2.859554 1.141620 -1.159412 6 1 0 -3.771438 1.766788 0.271068 7 6 0 -1.636835 2.103358 0.359694 8 1 0 -1.266127 1.753232 1.360525 9 1 0 -1.982606 3.163581 0.496526 10 6 0 -0.499107 2.080130 -0.650128 11 1 0 -0.545265 2.993116 -1.300479 12 1 0 -0.629393 1.190783 -1.325334 13 6 0 0.870631 1.999236 0.001994 14 1 0 1.176832 3.019586 0.347212 15 1 0 0.790198 1.354285 0.919208 16 6 0 1.936235 1.433012 -0.927848 17 1 0 1.450035 0.852948 -1.760666 18 1 0 2.482330 2.285300 -1.410962 19 6 0 2.947197 0.534746 -0.225126 20 1 0 3.959809 0.699889 -0.678445 21 1 0 3.016247 0.825690 0.856497 22 6 0 2.637447 -0.967165 -0.304215 23 1 0 2.896038 -1.342125 -1.330476 24 1 0 3.294623 -1.511666 0.427288 25 6 0 1.211211 -1.205917 -0.012587 26 6 0 0.294612 -1.343655 -1.069854 27 6 0 0.727494 -1.059611 1.296237 28 6 0 -1.063735 -1.142082 -0.846651 29 1 0 0.651721 -1.505468 -2.072080 30 6 0 -0.634881 -0.846478 1.519115 31 1 0 1.418838 -0.992246 2.118452 32 6 0 -1.523960 -0.795295 0.434924 33 1 0 -1.748247 -1.141825 -1.677029 34 1 0 -0.980557 -0.619995 2.512388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124075 0.000000 3 H 1.123028 1.808013 0.000000 4 C 1.530443 2.174896 2.167552 0.000000 5 H 2.169443 3.085998 2.402238 1.123059 0.000000 6 H 2.153994 2.395493 2.534509 1.122120 1.807938 7 C 2.563659 2.931806 3.504295 1.520536 2.174319 8 H 2.588314 2.610061 3.684056 2.158793 3.043544 9 H 3.423358 3.615485 4.277540 2.162569 2.756718 10 C 3.459901 4.101049 4.297884 2.546627 2.590730 11 H 4.323195 4.976717 5.057646 3.137120 2.967132 12 H 3.213246 4.089210 3.855329 2.546000 2.236865 13 C 4.326625 4.787322 5.288637 3.774054 3.999831 14 H 5.121464 5.447054 6.128212 4.396305 4.699902 15 H 3.943035 4.221427 4.979647 3.744637 4.205542 16 C 5.253116 5.873572 6.077993 4.848953 4.810211 17 H 4.989945 5.783189 5.650838 4.626738 4.360894 18 H 6.182830 6.806920 7.000447 5.580894 5.468730 19 C 5.882670 6.379202 6.721780 5.821289 5.912659 20 H 6.967225 7.492969 7.777779 6.838967 6.850559 21 H 5.942455 6.248099 6.886952 5.927318 6.220027 22 C 5.608118 6.148181 6.294880 5.902247 5.949400 23 H 6.162763 6.838555 6.715073 6.412696 6.270972 24 H 6.285213 6.687260 6.985635 6.731275 6.887049 25 C 4.228176 4.780065 4.874690 4.725303 4.837072 26 C 3.739113 4.557299 4.144321 4.185186 4.016637 27 C 3.749309 3.986655 4.543810 4.443916 4.872632 28 C 2.486616 3.421062 2.768493 3.076738 2.922000 29 H 4.591112 5.501686 4.863329 4.878824 4.491001 30 C 2.493937 2.604748 3.332079 3.409755 4.009515 31 H 4.603981 4.649211 5.458502 5.264198 5.796759 32 C 1.472729 2.142756 2.146703 2.469284 2.842069 33 H 2.699185 3.772718 2.615770 3.089550 2.591727 34 H 2.719501 2.360725 3.603824 3.663395 4.485090 6 7 8 9 10 6 H 0.000000 7 C 2.162791 0.000000 8 H 2.731974 1.123243 0.000000 9 H 2.280741 1.123545 1.802476 0.000000 10 C 3.413933 1.521416 2.176674 2.165514 0.000000 11 H 3.792339 2.177009 3.022895 2.307430 1.121887 12 H 3.571096 2.164960 2.817023 3.007040 1.124195 13 C 4.655667 2.534990 2.543984 3.121093 1.519207 14 H 5.104966 2.959113 2.932320 3.166240 2.164725 15 H 4.625881 2.600896 2.140653 3.337762 2.156844 16 C 5.841776 3.856677 3.948964 4.514535 2.535110 17 H 5.676868 3.948192 4.234369 4.713488 2.557034 18 H 6.496745 4.487298 4.692032 4.934120 3.083817 19 C 6.848663 4.880154 4.663807 5.633339 3.800770 20 H 7.862062 5.862583 5.707656 6.539314 4.667740 21 H 6.877576 4.850816 4.410567 5.530266 4.025078 22 C 6.991371 5.304562 5.040815 6.248931 4.386757 23 H 7.528979 5.939273 5.843487 6.887706 4.868440 24 H 7.791142 6.114920 5.686030 7.050665 5.334249 25 C 5.808979 4.381925 4.096243 5.436192 3.758957 26 C 5.292040 4.201903 4.234779 5.287196 3.539556 27 C 5.411090 4.058514 3.448296 5.081292 3.892410 28 C 4.128254 3.509500 3.646291 4.602954 3.277206 29 H 5.980162 4.916771 5.106862 5.944530 4.025278 30 C 4.269048 3.324109 2.679947 4.352312 3.645420 31 H 6.161498 4.691815 3.914223 5.609934 4.558842 32 C 3.412078 2.901825 2.723638 3.985831 3.239711 33 H 4.043317 3.832996 4.223805 4.828642 3.604978 34 H 4.302240 3.532908 2.653403 4.402641 4.186165 11 12 13 14 15 11 H 0.000000 12 H 1.804467 0.000000 13 C 2.165409 2.159970 0.000000 14 H 2.383527 3.066656 1.119843 0.000000 15 H 3.065329 2.660816 1.124150 1.802746 0.000000 16 C 2.954763 2.607512 1.523394 2.172484 2.175136 17 H 2.961979 2.151202 2.180976 3.035145 2.805075 18 H 3.111196 3.299715 2.162372 2.309692 3.026514 19 C 4.404232 3.799058 2.551165 3.104222 2.575614 20 H 5.093281 4.660495 3.419696 3.765359 3.609315 21 H 4.694108 4.264313 2.590570 2.907920 2.288807 22 C 5.177454 4.046192 3.466258 4.295572 3.209085 23 H 5.535141 4.341004 4.128250 4.979441 4.094663 24 H 6.166278 5.076694 4.287546 5.002369 3.837682 25 C 4.730302 3.294738 3.223231 4.240933 2.756833 26 C 4.423366 2.709692 3.557468 4.671644 3.388341 27 C 4.978699 3.711879 3.324469 4.212173 2.443967 28 C 4.192212 2.420754 3.785479 4.874929 3.575917 29 H 4.718623 3.077117 4.078316 5.157987 4.140672 30 C 4.764517 3.498764 3.558976 4.427427 2.689627 31 H 5.606238 4.562951 3.705252 4.392113 2.709166 32 C 4.280365 2.800583 3.705522 4.674963 3.195395 33 H 4.322811 2.610858 4.420849 5.474575 4.406213 34 H 5.270864 4.257974 4.073002 4.752774 3.093796 16 17 18 19 20 16 C 0.000000 17 H 1.125366 0.000000 18 H 1.121611 1.799877 0.000000 19 C 1.524055 2.168093 2.164890 0.000000 20 H 2.166684 2.737442 2.287586 1.121674 0.000000 21 H 2.172361 3.050131 2.748981 1.122196 1.806151 22 C 2.577105 2.616105 3.439110 1.535558 2.160499 23 H 2.963902 2.663519 3.651828 2.178775 2.393026 24 H 3.514647 3.712283 4.296037 2.175811 2.560487 25 C 2.885708 2.711409 3.969860 2.467535 3.410315 26 C 3.228773 2.576293 4.251091 3.358298 4.214610 27 C 3.552574 3.677581 4.647236 3.127874 4.176489 28 C 3.954431 3.336856 4.963867 4.391540 5.353237 29 H 3.404983 2.509265 4.261236 3.583703 4.212988 30 C 4.218334 4.241684 5.301923 4.216804 5.322752 31 H 3.928043 4.295726 4.932553 3.187466 4.140348 32 C 4.335372 4.047464 5.380308 4.711254 5.791967 33 H 4.557024 3.770295 5.451033 5.192890 6.080376 34 H 4.955576 5.131893 5.985398 4.924901 6.027496 21 22 23 24 25 21 H 0.000000 22 C 2.169118 0.000000 23 H 3.081676 1.122798 0.000000 24 H 2.392687 1.124037 1.810345 0.000000 25 C 2.853224 1.475194 2.143367 2.151181 0.000000 26 C 3.977962 2.493356 2.614449 3.357042 1.406037 27 C 2.997686 2.493575 3.417897 2.747649 1.403000 28 C 4.839328 3.744808 3.994234 4.555744 2.423865 29 H 4.427397 2.712605 2.369307 3.637556 2.155057 30 C 4.070128 3.747964 4.564343 4.132259 2.425565 31 H 2.729311 2.712002 3.768241 2.578450 2.151765 32 C 4.839296 4.230032 4.790829 4.871549 2.801792 33 H 5.743716 4.598852 4.661502 5.476812 3.396007 34 H 4.561405 4.598231 5.506093 4.839409 3.394503 26 27 28 29 30 26 C 0.000000 27 C 2.422077 0.000000 28 C 1.391243 2.794150 0.000000 29 H 1.076182 3.398542 2.139278 0.000000 30 C 2.795336 1.396842 2.422426 3.871213 0.000000 31 H 3.398921 1.076351 3.870072 4.290970 2.144345 32 C 2.423274 2.425029 1.405170 3.394554 1.403051 33 H 2.140717 3.869930 1.076143 2.459298 3.397374 34 H 3.870684 2.142364 3.400388 4.946285 1.075814 31 32 33 34 31 H 0.000000 32 C 3.396044 0.000000 33 H 4.945551 2.151914 0.000000 34 H 2.459847 2.154501 4.291021 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0983349 0.6421201 0.4977987 Leave Link 202 at Fri May 8 10:40:13 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 Fri May 8 10:40:13 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= 444.569487082 ECS= 5.706466014 EG= 0.599264762 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.875217858 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.8832471008 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:40:14 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:40:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:40:14 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 Fri May 8 10:40:14 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.775021559593370E-02 DIIS: error= 5.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.775021559593370E-02 IErMin= 1 ErrMin= 5.00D-03 ErrMax= 5.00D-03 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 1.34D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.31D-04 MaxDP=1.29D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.127833422258163E-01 Delta-E= -0.005033126630 Rises=F Damp=F DIIS: error= 2.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.127833422258163E-01 IErMin= 2 ErrMin= 2.21D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 1.34D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Coeff-Com: -0.608D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.595D+00 0.159D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=6.65D-04 MaxDP=9.35D-03 DE=-5.03D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.139682027838717E-01 Delta-E= -0.001184860558 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.139682027838717E-01 IErMin= 3 ErrMin= 2.90D-04 ErrMax= 2.90D-04 EMaxC= 1.00D-01 BMatC= 5.01D-06 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.201D+00-0.630D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D+00-0.628D+00 0.143D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.50D-03 DE=-1.18D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.139989961119227E-01 Delta-E= -0.000030793328 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.139989961119227E-01 IErMin= 4 ErrMin= 4.56D-05 ErrMax= 4.56D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 5.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-01 0.291D+00-0.740D+00 0.154D+01 Coeff: -0.908D-01 0.291D+00-0.740D+00 0.154D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=2.20D-04 DE=-3.08D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.139999105246034E-01 Delta-E= -0.000000914413 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.139999105246034E-01 IErMin= 5 ErrMin= 9.00D-06 ErrMax= 9.00D-06 EMaxC= 1.00D-01 BMatC= 5.56D-09 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-01-0.806D-01 0.212D+00-0.563D+00 0.141D+01 Coeff: 0.251D-01-0.806D-01 0.212D+00-0.563D+00 0.141D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=4.87D-05 DE=-9.14D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.139999486261786E-01 Delta-E= -0.000000038102 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.139999486261786E-01 IErMin= 6 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 3.49D-10 BMatP= 5.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-02 0.173D-01-0.460D-01 0.135D+00-0.490D+00 0.139D+01 Coeff: -0.539D-02 0.173D-01-0.460D-01 0.135D+00-0.490D+00 0.139D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.14D-05 DE=-3.81D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.139999519060439E-01 Delta-E= -0.000000003280 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.139999519060439E-01 IErMin= 7 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 6.69D-11 BMatP= 3.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.110D-02 0.308D-02-0.137D-01 0.103D+00-0.646D+00 Coeff-Com: 0.155D+01 Coeff: 0.339D-03-0.110D-02 0.308D-02-0.137D-01 0.103D+00-0.646D+00 Coeff: 0.155D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.17D-07 MaxDP=1.42D-05 DE=-3.28D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.139999528009866E-01 Delta-E= -0.000000000895 Rises=F Damp=F DIIS: error= 7.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.139999528009866E-01 IErMin= 8 ErrMin= 7.37D-07 ErrMax= 7.37D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 6.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-03-0.281D-02 0.730D-02-0.197D-01 0.527D-01 0.544D-02 Coeff-Com: -0.785D+00 0.174D+01 Coeff: 0.879D-03-0.281D-02 0.730D-02-0.197D-01 0.527D-01 0.544D-02 Coeff: -0.785D+00 0.174D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=1.04D-05 DE=-8.95D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.139999530744035E-01 Delta-E= -0.000000000273 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.139999530744035E-01 IErMin= 9 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.348D-03-0.896D-03 0.244D-02-0.733D-02 0.317D-01 Coeff-Com: 0.165D-01-0.433D+00 0.139D+01 Coeff: -0.110D-03 0.348D-03-0.896D-03 0.244D-02-0.733D-02 0.317D-01 Coeff: 0.165D-01-0.433D+00 0.139D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=3.44D-06 DE=-2.73D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.139999531018020E-01 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.139999531018020E-01 IErMin=10 ErrMin= 4.65D-08 ErrMax= 4.65D-08 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 2.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-05 0.209D-04-0.646D-04 0.141D-03-0.249D-03-0.211D-02 Coeff-Com: 0.973D-02 0.171D-01-0.303D+00 0.128D+01 Coeff: -0.600D-05 0.209D-04-0.646D-04 0.141D-03-0.249D-03-0.211D-02 Coeff: 0.973D-02 0.171D-01-0.303D+00 0.128D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=7.13D-07 DE=-2.74D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.139999531044168E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.139999531044168E-01 IErMin=11 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 2.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-05 0.178D-04-0.431D-04 0.134D-03-0.508D-03 0.129D-02 Coeff-Com: 0.833D-03-0.813D-02 0.529D-01-0.365D+00 0.132D+01 Coeff: -0.573D-05 0.178D-04-0.431D-04 0.134D-03-0.508D-03 0.129D-02 Coeff: 0.833D-03-0.813D-02 0.529D-01-0.365D+00 0.132D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.27D-09 MaxDP=1.62D-07 DE=-2.61D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=9.27D-09 MaxDP=1.62D-07 DE=-2.61D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.139999531044E-01 A.U. after 12 cycles Convg = 0.9270D-08 -V/T = 0.9999 KE=-1.241874238424D+02 PE=-8.781059431519D+02 EE= 4.753961199403D+02 Leave Link 502 at Fri May 8 10:40:14 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 Fri May 8 10:40:14 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 Fri May 8 10:40:15 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 Fri May 8 10:40:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.94778166D-02 2.40108137D-01-3.81764744D-02 Cartesian Forces: Max 0.018527750 RMS 0.005732702 Leave Link 716 at Fri May 8 10:40:15 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:40:15 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 203.2238079518 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:40:15 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 6.347D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:40:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:40:15 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= -231.076743488697 Leave Link 401 at Fri May 8 10:40:16 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:40:18 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000257 CU -0.000223 UV -0.000250 TOTAL -230.765674 ITN= 1 MaxIt= 64 E= -230.7649446792 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7658893465 DE=-9.45D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7660179229 DE=-1.29D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7660418063 DE=-2.39D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7660475196 DE=-5.71D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7660490929 DE=-1.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7660495648 DE=-4.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7660497170 DE=-1.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7660497703 DE=-5.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7660497907 DE=-2.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7660497995 DE=-8.76D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7660498036 ( 1) 0.9364903 ( 3)-0.1589907 ( 31)-0.1486052 ( 17) 0.1393831 ( 13)-0.1171711 ( 36) 0.1138345 ( 64) 0.1129191 ( 60)-0.0422852 ( 29)-0.0413641 ( 101)-0.0400016 ( 69)-0.0344238 ( 67) 0.0344178 ( 42)-0.0344066 ( 40)-0.0331279 ( 11)-0.0322220 ( 14)-0.0315763 ( 78)-0.0315734 ( 105)-0.0273263 ( 142)-0.0264216 ( 135) 0.0149127 ( 171) 0.0145969 ( 57)-0.0140447 ( 53)-0.0137902 ( 160) 0.0127765 ( 50)-0.0115781 ( 51)-0.0113046 ( 91) 0.0111824 ( 84) 0.0109002 ( 145) 0.0106973 ( 116) 0.0103194 ( 163)-0.0101102 ( 98) 0.0096141 ( 133) 0.0088571 ( 110) 0.0079091 ( 131)-0.0077670 ( 122)-0.0072105 ( 146) 0.0071367 ( 55)-0.0068684 ( 46)-0.0067015 ( 126)-0.0064857 ( 93) 0.0064638 ( 82) 0.0060082 ( 121)-0.0059860 ( 175)-0.0050759 ( 128)-0.0041870 ( 119)-0.0038388 ( 158) 0.0017845 ( 162) 0.0017512 ( 21) 0.0015062 ( 24)-0.0013705 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195751D+01 2 0.846483D-06 0.189703D+01 3 -0.436518D-07 0.233252D-07 0.189041D+01 4 0.203613D-06 0.531784D-06 0.115793D-05 0.110936D+00 5 -0.104053D-06 0.261969D-07 -0.126310D-05 0.222443D-07 0.104126D+00 6 -0.517656D-06 -0.136747D-06 -0.505433D-07 -0.196612D-06 -0.111652D-05 6 6 0.399832D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:40:40 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 Fri May 8 10:40:40 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434782 TIMES. Leave Link 702 at Fri May 8 10:40:43 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= 877263 KCalc= 0 KAssym= 607596 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:40:51 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.33819618D-02 1.82847294D-01-2.72422225D-02 Cartesian Forces: Max 0.016037702 RMS 0.003504357 Leave Link 716 at Fri May 8 10:40:51 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:40:51 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= 85.954590639 ECS= 2.328820601 EG= 0.203309514 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.486720753 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 119.7711425878 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:40:51 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 Fri May 8 10:40:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:40:52 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. Leave Link 401 at Fri May 8 10:40:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.480275052129144E-01 DIIS: error= 3.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.480275052129144E-01 IErMin= 1 ErrMin= 3.37D-03 ErrMax= 3.37D-03 EMaxC= 1.00D-01 BMatC= 3.08D-04 BMatP= 3.08D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.20D-03 MaxDP=6.78D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.467893156314574E-01 Delta-E= -0.001238189581 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.467893156314574E-01 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 1.51D-03 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 3.08D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: -0.654D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.644D+00 0.164D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=9.40D-04 MaxDP=5.40D-03 DE=-1.24D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.464510907495139E-01 Delta-E= -0.000338224882 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.464510907495139E-01 IErMin= 3 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 5.70D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.260D+00-0.765D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D+00-0.764D+00 0.150D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=1.12D-03 DE=-3.38D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.464395135255558E-01 Delta-E= -0.000011577224 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.464395135255558E-01 IErMin= 4 ErrMin= 3.47D-05 ErrMax= 3.47D-05 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.346D+00-0.767D+00 0.154D+01 Coeff: -0.115D+00 0.346D+00-0.767D+00 0.154D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=1.33D-04 DE=-1.16D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.464392305566008E-01 Delta-E= -0.000000282969 Rises=F Damp=F DIIS: error= 4.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.464392305566008E-01 IErMin= 5 ErrMin= 4.37D-06 ErrMax= 4.37D-06 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 4.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-01-0.102D+00 0.230D+00-0.528D+00 0.137D+01 Coeff: 0.340D-01-0.102D+00 0.230D+00-0.528D+00 0.137D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=3.17D-05 DE=-2.83D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.464392218118235E-01 Delta-E= -0.000000008745 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.464392218118235E-01 IErMin= 6 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.580D-01-0.130D+00 0.306D+00-0.943D+00 0.173D+01 Coeff: -0.193D-01 0.580D-01-0.130D+00 0.306D+00-0.943D+00 0.173D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=2.20D-05 DE=-8.74D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.464392198526298E-01 Delta-E= -0.000000001959 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.464392198526298E-01 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-02-0.251D-01 0.562D-01-0.132D+00 0.447D+00-0.127D+01 Coeff-Com: 0.192D+01 Coeff: 0.834D-02-0.251D-01 0.562D-01-0.132D+00 0.447D+00-0.127D+01 Coeff: 0.192D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.53D-05 DE=-1.96D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.464392193262313E-01 Delta-E= -0.000000000526 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.464392193262313E-01 IErMin= 8 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 3.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-03 0.822D-03-0.185D-02 0.467D-02-0.301D-01 0.246D+00 Coeff-Com: -0.808D+00 0.159D+01 Coeff: -0.272D-03 0.822D-03-0.185D-02 0.467D-02-0.301D-01 0.246D+00 Coeff: -0.808D+00 0.159D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=6.06D-07 MaxDP=5.11D-06 DE=-5.26D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.464392192792786E-01 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.464392192792786E-01 IErMin= 9 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.460D-03-0.104D-02 0.231D-02-0.366D-02-0.394D-01 Coeff-Com: 0.205D+00-0.584D+00 0.142D+01 Coeff: -0.152D-03 0.460D-03-0.104D-02 0.231D-02-0.366D-02-0.394D-01 Coeff: 0.205D+00-0.584D+00 0.142D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=5.97D-07 DE=-4.70D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.464392192780849E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.12D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.464392192780849E-01 IErMin=10 ErrMin= 8.12D-09 ErrMax= 8.12D-09 EMaxC= 1.00D-01 BMatC= 7.13D-15 BMatP= 1.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.837D-04-0.253D-03 0.566D-03-0.127D-02 0.291D-02 0.708D-02 Coeff-Com: -0.539D-01 0.170D+00-0.530D+00 0.140D+01 Coeff: 0.837D-04-0.253D-03 0.566D-03-0.127D-02 0.291D-02 0.708D-02 Coeff: -0.539D-01 0.170D+00-0.530D+00 0.140D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=5.67D-08 DE=-1.19D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.464392192781844E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.90D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.464392192780849E-01 IErMin=11 ErrMin= 1.90D-09 ErrMax= 1.90D-09 EMaxC= 1.00D-01 BMatC= 3.94D-16 BMatP= 7.13D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-04 0.910D-04-0.203D-03 0.450D-03-0.983D-03-0.320D-02 Coeff-Com: 0.217D-01-0.669D-01 0.212D+00-0.689D+00 0.153D+01 Coeff: -0.301D-04 0.910D-04-0.203D-03 0.450D-03-0.983D-03-0.320D-02 Coeff: 0.217D-01-0.669D-01 0.212D+00-0.689D+00 0.153D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=1.73D-08 DE= 9.95D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=2.91D-09 MaxDP=1.73D-08 DE= 9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.464392192782E-01 A.U. after 12 cycles Convg = 0.2914D-08 -V/T = 1.0009 KE=-4.958575140369D+01 PE=-1.690519752664D+02 EE= 9.891302330155D+01 Leave Link 502 at Fri May 8 10:40:52 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 Fri May 8 10:40:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:40:53 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 Fri May 8 10:40:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.81706982D-02 2.11605891D-01-3.10246350D-02 Cartesian Forces: Max 0.034087270 RMS 0.008168886 Leave Link 716 at Fri May 8 10:40:53 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.046439219278 ONIOM: gridpoint 2 method: high system: model energy: -230.766049803643 ONIOM: gridpoint 3 method: low system: real energy: -0.013999953104 ONIOM: extrapolated energy = -230.826488976025 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.46890802D-02 2.11349540D-01-3.43940619D-02 ONIOM: Dipole moment (Debye): X= 0.0628 Y= 0.5372 Z= -0.0874 Tot= 0.5479 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:40:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.46890802D-02 2.11349540D-01-3.43940619D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786074 0.000017392 0.000666454 2 1 0.000250452 -0.000095488 -0.000638403 3 1 0.000175199 -0.000077852 -0.000022952 4 6 -0.000340968 -0.000697645 -0.000618761 5 1 -0.000020290 0.000216092 0.000872941 6 1 -0.000137872 -0.000041404 -0.000172923 7 6 -0.000049120 0.000814089 0.001454142 8 1 -0.000121672 0.000286696 0.000255389 9 1 0.000371308 -0.000843694 -0.000496725 10 6 0.000160843 -0.000210602 -0.001788848 11 1 -0.000727521 -0.000495692 0.000586082 12 1 -0.000038850 0.000499211 -0.000575614 13 6 0.000321690 -0.000881184 0.000219812 14 1 0.000706171 0.000445770 0.000278964 15 1 0.001412521 -0.000268885 -0.000239208 16 6 -0.000044572 -0.002333655 -0.000074751 17 1 0.000872627 0.000410623 0.001326549 18 1 0.000445009 0.000196156 0.000340472 19 6 -0.002104928 -0.001550583 0.000532123 20 1 -0.000173694 -0.000282027 -0.000202109 21 1 -0.000041746 0.000092697 -0.000358715 22 6 -0.001886736 0.002801489 0.000225736 23 1 0.000030583 0.000060207 0.000314531 24 1 -0.000736529 0.000874261 -0.000767989 25 6 0.000989636 -0.000451758 -0.000639723 26 6 0.002319312 0.000002019 0.000222187 27 6 -0.000537217 0.001144963 0.000082903 28 6 -0.001576794 -0.000243148 0.000719261 29 1 0.000006704 0.000147966 0.000091135 30 6 0.001270497 0.000076528 -0.000881458 31 1 -0.000166958 -0.000016133 -0.000358239 32 6 0.000376607 0.000683369 -0.000429287 33 1 0.000067408 -0.000212464 0.000119345 34 1 -0.000285024 -0.000067314 -0.000042321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801489 RMS 0.000772337 Leave Link 716 at Fri May 8 10:40:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003970833 RMS 0.000609899 Search for a local minimum. Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60990D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 19 21 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00296 0.00430 0.00517 0.00964 Eigenvalues --- 0.01242 0.01635 0.01808 0.01934 0.02013 Eigenvalues --- 0.02066 0.02184 0.02436 0.02598 0.02778 Eigenvalues --- 0.03082 0.03415 0.03570 0.03677 0.04026 Eigenvalues --- 0.04284 0.04611 0.04691 0.04814 0.04851 Eigenvalues --- 0.04988 0.05223 0.05385 0.05993 0.06365 Eigenvalues --- 0.06824 0.08127 0.08264 0.08394 0.08573 Eigenvalues --- 0.08674 0.08743 0.08895 0.08974 0.09121 Eigenvalues --- 0.09588 0.11603 0.11788 0.12312 0.12734 Eigenvalues --- 0.13308 0.13638 0.13846 0.15832 0.15868 Eigenvalues --- 0.15883 0.15917 0.16858 0.20283 0.21752 Eigenvalues --- 0.22218 0.22675 0.23056 0.23292 0.23831 Eigenvalues --- 0.27350 0.27567 0.27786 0.28729 0.30098 Eigenvalues --- 0.30383 0.32603 0.34266 0.36302 0.36650 Eigenvalues --- 0.36895 0.37133 0.37187 0.37210 0.37220 Eigenvalues --- 0.37226 0.37230 0.37230 0.37231 0.37235 Eigenvalues --- 0.37248 0.37270 0.37284 0.37399 0.37570 Eigenvalues --- 0.37687 0.39271 0.40942 0.42073 0.43218 Eigenvalues --- 0.44846 0.47268 0.48296 0.52502 0.56384 Eigenvalues --- 0.601731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46299042D-04 EMin= 1.69495380D-03 Quartic linear search produced a step of 0.00104. Iteration 1 RMS(Cart)= 0.01286841 RMS(Int)= 0.00005702 Iteration 2 RMS(Cart)= 0.00009180 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12419 -0.00069 0.00000 -0.00163 -0.00163 2.12257 R2 2.12221 -0.00007 0.00000 -0.00054 -0.00054 2.12168 R3 2.89212 -0.00074 0.00000 0.00022 0.00023 2.89235 R4 2.78305 -0.00030 0.00000 -0.00154 -0.00153 2.78152 R5 2.12227 -0.00089 0.00000 -0.00267 -0.00267 2.11960 R6 2.12050 0.00005 0.00000 0.00002 0.00002 2.12052 R7 2.87340 0.00086 0.00000 0.00258 0.00259 2.87598 R8 2.12262 0.00010 0.00000 -0.00058 -0.00058 2.12204 R9 2.12319 -0.00097 0.00000 -0.00275 -0.00275 2.12044 R10 2.87506 0.00100 0.00000 0.00415 0.00414 2.87920 R11 2.12006 -0.00071 0.00000 -0.00183 -0.00183 2.11823 R12 2.12442 -0.00005 0.00000 -0.00026 -0.00025 2.12417 R13 2.87088 0.00168 0.00000 0.00460 0.00461 2.87549 R14 2.11620 0.00069 0.00000 0.00167 0.00167 2.11787 R15 2.12434 -0.00014 0.00000 -0.00085 -0.00085 2.12348 R16 2.87880 -0.00153 0.00000 -0.00441 -0.00442 2.87438 R17 2.12663 -0.00157 0.00000 -0.00371 -0.00371 2.12292 R18 2.11954 0.00022 0.00000 0.00066 0.00066 2.12019 R19 2.88005 -0.00332 0.00000 -0.01001 -0.01002 2.87003 R20 2.11966 -0.00012 0.00000 0.00002 0.00002 2.11968 R21 2.12064 -0.00032 0.00000 -0.00088 -0.00088 2.11976 R22 2.90178 -0.00397 0.00000 -0.01136 -0.01136 2.89042 R23 2.12178 -0.00030 0.00000 -0.00073 -0.00073 2.12105 R24 2.12412 -0.00135 0.00000 -0.00337 -0.00337 2.12075 R25 2.78771 -0.00261 0.00000 -0.00475 -0.00474 2.78297 R26 2.65702 -0.00120 0.00000 -0.00208 -0.00208 2.65495 R27 2.65129 -0.00060 0.00000 -0.00109 -0.00109 2.65020 R28 2.62907 0.00131 0.00000 0.00303 0.00304 2.63210 R29 2.03369 -0.00010 0.00000 -0.00034 -0.00034 2.03335 R30 2.63965 -0.00128 0.00000 -0.00275 -0.00276 2.63689 R31 2.03401 -0.00038 0.00000 -0.00102 -0.00102 2.03299 R32 2.65539 -0.00040 0.00000 -0.00141 -0.00141 2.65398 R33 2.03362 -0.00013 0.00000 -0.00031 -0.00031 2.03330 R34 2.65138 -0.00067 0.00000 -0.00124 -0.00125 2.65013 R35 2.03299 0.00004 0.00000 0.00020 0.00020 2.03319 A1 1.86999 -0.00008 0.00000 0.00086 0.00085 1.87085 A2 1.90370 -0.00004 0.00000 0.00105 0.00104 1.90474 A3 1.92840 0.00028 0.00000 -0.00004 -0.00005 1.92836 A4 1.89494 0.00066 0.00000 0.00138 0.00138 1.89633 A5 1.93498 0.00006 0.00000 -0.00175 -0.00175 1.93323 A6 1.93036 -0.00084 0.00001 -0.00135 -0.00135 1.92901 A7 1.89743 0.00023 0.00000 0.00152 0.00154 1.89896 A8 1.87789 0.00014 0.00000 -0.00101 -0.00101 1.87688 A9 1.99557 -0.00054 0.00000 0.00508 0.00506 2.00063 A10 1.87221 -0.00016 0.00000 -0.00227 -0.00227 1.86993 A11 1.91559 0.00012 0.00000 -0.00320 -0.00321 1.91238 A12 1.90101 0.00022 0.00000 -0.00052 -0.00052 1.90050 A13 1.89455 0.00006 0.00000 0.00593 0.00592 1.90047 A14 1.89929 -0.00004 0.00000 -0.00235 -0.00236 1.89693 A15 1.98417 0.00008 0.00000 -0.00181 -0.00185 1.98233 A16 1.86209 0.00000 0.00000 0.00010 0.00011 1.86221 A17 1.91755 0.00021 0.00001 0.00335 0.00336 1.92090 A18 1.90221 -0.00032 0.00000 -0.00513 -0.00514 1.89707 A19 1.91939 -0.00075 0.00000 -0.00858 -0.00858 1.91081 A20 1.90082 0.00026 0.00000 0.00362 0.00359 1.90441 A21 1.97158 0.00018 0.00001 0.00249 0.00250 1.97408 A22 1.86591 -0.00016 0.00000 -0.00370 -0.00370 1.86221 A23 1.90632 0.00039 0.00000 0.00204 0.00204 1.90836 A24 1.89672 0.00006 0.00000 0.00393 0.00390 1.90062 A25 1.90746 0.00009 0.00000 0.00323 0.00325 1.91071 A26 1.89260 0.00098 0.00000 0.00883 0.00884 1.90144 A27 1.96976 0.00029 0.00000 0.00356 0.00352 1.97328 A28 1.86585 0.00001 0.00000 -0.00203 -0.00210 1.86375 A29 1.91300 -0.00019 0.00000 -0.00264 -0.00264 1.91036 A30 1.91221 -0.00118 0.00001 -0.01114 -0.01114 1.90107 A31 1.91886 0.00057 0.00000 0.00582 0.00580 1.92466 A32 1.89763 0.00054 -0.00001 0.00010 0.00007 1.89770 A33 1.98409 -0.00142 0.00002 -0.00631 -0.00628 1.97781 A34 1.85800 0.00000 0.00000 0.00545 0.00544 1.86343 A35 1.90076 0.00023 0.00000 -0.00162 -0.00161 1.89915 A36 1.90023 0.00016 -0.00001 -0.00274 -0.00276 1.89747 A37 1.90257 0.00015 -0.00001 -0.00195 -0.00196 1.90060 A38 1.90967 0.00012 0.00000 0.00213 0.00215 1.91182 A39 2.00305 -0.00054 0.00002 -0.00121 -0.00127 2.00178 A40 1.87110 0.00000 0.00000 0.00087 0.00087 1.87197 A41 1.88104 0.00002 -0.00001 -0.00467 -0.00465 1.87639 A42 1.89192 0.00028 0.00000 0.00489 0.00490 1.89682 A43 1.90419 0.00004 0.00000 0.00103 0.00103 1.90523 A44 1.89900 -0.00078 0.00000 -0.00382 -0.00379 1.89521 A45 1.92105 0.00100 0.00001 0.00043 0.00037 1.92142 A46 1.87382 0.00016 0.00000 -0.00142 -0.00144 1.87238 A47 1.92763 -0.00017 0.00000 0.00324 0.00327 1.93090 A48 1.93714 -0.00029 -0.00001 0.00042 0.00042 1.93756 A49 2.09148 0.00038 0.00000 -0.00106 -0.00104 2.09044 A50 2.09540 -0.00071 0.00000 -0.00174 -0.00176 2.09364 A51 2.07937 0.00034 0.00000 0.00215 0.00214 2.08151 A52 2.09631 -0.00038 0.00000 -0.00098 -0.00099 2.09532 A53 2.09287 0.00016 0.00000 0.00041 0.00042 2.09329 A54 2.08884 0.00024 0.00000 0.00064 0.00065 2.08949 A55 2.09558 0.00011 0.00000 -0.00084 -0.00084 2.09474 A56 2.09173 -0.00015 0.00000 -0.00003 -0.00003 2.09171 A57 2.08865 0.00008 0.00000 0.00104 0.00104 2.08970 A58 2.09654 -0.00025 0.00000 -0.00175 -0.00177 2.09477 A59 2.09126 0.00012 0.00000 0.00057 0.00057 2.09182 A60 2.08905 0.00014 0.00000 0.00067 0.00067 2.08972 A61 2.09475 0.00032 0.00000 0.00041 0.00040 2.09516 A62 2.08613 0.00013 0.00000 0.00143 0.00143 2.08756 A63 2.09689 -0.00044 0.00000 -0.00207 -0.00206 2.09483 A64 2.08615 0.00075 0.00000 0.00236 0.00239 2.08854 A65 2.09885 -0.00065 0.00000 -0.00295 -0.00297 2.09588 A66 2.08085 -0.00008 0.00000 0.00083 0.00082 2.08167 D1 -2.84944 -0.00021 0.00002 0.00298 0.00300 -2.84644 D2 -0.82721 -0.00021 0.00002 0.00056 0.00058 -0.82663 D3 1.28667 -0.00018 0.00002 0.00245 0.00246 1.28913 D4 -0.81726 0.00004 0.00002 0.00534 0.00536 -0.81190 D5 1.20497 0.00004 0.00002 0.00292 0.00294 1.20791 D6 -2.96433 0.00007 0.00001 0.00480 0.00482 -2.95951 D7 1.30947 0.00001 0.00002 0.00321 0.00324 1.31271 D8 -2.95149 0.00001 0.00002 0.00079 0.00082 -2.95067 D9 -0.83760 0.00004 0.00002 0.00268 0.00270 -0.83490 D10 3.01114 -0.00020 -0.00005 -0.02188 -0.02193 2.98921 D11 -0.33091 -0.00009 -0.00005 -0.02037 -0.02042 -0.35133 D12 0.94062 -0.00031 -0.00005 -0.02181 -0.02186 0.91876 D13 -2.40143 -0.00021 -0.00005 -0.02029 -0.02035 -2.42178 D14 -1.16239 -0.00062 -0.00005 -0.02149 -0.02155 -1.18393 D15 1.77875 -0.00052 -0.00005 -0.01998 -0.02004 1.75871 D16 -0.45161 -0.00012 0.00001 -0.00514 -0.00514 -0.45675 D17 -2.47181 -0.00013 0.00001 -0.00721 -0.00720 -2.47901 D18 1.68799 0.00025 0.00001 0.00229 0.00230 1.69030 D19 -2.58883 -0.00014 0.00001 -0.00831 -0.00830 -2.59713 D20 1.67416 -0.00015 0.00000 -0.01037 -0.01036 1.66380 D21 -0.44922 0.00023 0.00001 -0.00088 -0.00086 -0.45008 D22 1.64945 -0.00014 0.00000 -0.00345 -0.00345 1.64600 D23 -0.37074 -0.00015 0.00000 -0.00551 -0.00551 -0.37625 D24 -2.49413 0.00023 0.00001 0.00399 0.00399 -2.49014 D25 1.72927 -0.00036 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-0.00048 0.00003 0.00744 0.00747 -0.34737 D44 1.67286 0.00015 0.00002 0.01727 0.01731 1.69017 D45 -2.49074 -0.00021 0.00002 0.00965 0.00970 -2.48104 D46 -2.48511 -0.00066 0.00004 0.00276 0.00280 -2.48231 D47 -0.45740 -0.00003 0.00003 0.01259 0.01264 -0.44476 D48 1.66219 -0.00038 0.00002 0.00496 0.00502 1.66721 D49 1.75584 0.00012 0.00003 0.01321 0.01321 1.76905 D50 -2.49963 0.00076 0.00003 0.02304 0.02304 -2.47659 D51 -0.38004 0.00040 0.00002 0.01542 0.01543 -0.36462 D52 -2.49796 -0.00019 -0.00003 0.00807 0.00802 -2.48994 D53 -0.45685 -0.00004 -0.00003 0.00921 0.00916 -0.44768 D54 1.67395 0.00004 -0.00002 0.01638 0.01633 1.69028 D55 1.63938 -0.00012 -0.00004 0.00612 0.00607 1.64545 D56 -2.60269 0.00003 -0.00005 0.00726 0.00721 -2.59548 D57 -0.47190 0.00011 -0.00003 0.01443 0.01438 -0.45752 D58 -0.37982 -0.00034 -0.00003 0.00201 0.00199 -0.37783 D59 1.66129 -0.00018 -0.00004 0.00315 0.00313 1.66442 D60 -2.49110 -0.00010 -0.00003 0.01032 0.01029 -2.48080 D61 1.32481 0.00012 0.00005 -0.01721 -0.01717 1.30764 D62 -2.91909 -0.00009 0.00005 -0.02048 -0.02043 -2.93953 D63 -0.79292 -0.00032 0.00005 -0.02215 -0.02211 -0.81503 D64 -0.79823 0.00028 0.00006 -0.01046 -0.01041 -0.80864 D65 1.24105 0.00006 0.00005 -0.01373 -0.01367 1.22737 D66 -2.91597 -0.00017 0.00005 -0.01539 -0.01535 -2.93132 D67 -2.81798 0.00012 0.00006 -0.01156 -0.01151 -2.82949 D68 -0.77871 -0.00010 0.00006 -0.01483 -0.01477 -0.79348 D69 1.34746 -0.00033 0.00006 -0.01650 -0.01645 1.33102 D70 1.68808 0.00066 0.00000 0.02237 0.02235 1.71043 D71 -1.25516 0.00055 -0.00002 0.02587 0.02584 -1.22931 D72 -0.41560 0.00007 -0.00001 0.01872 0.01870 -0.39690 D73 2.92435 -0.00005 -0.00002 0.02222 0.02220 2.94655 D74 -2.49176 0.00016 0.00000 0.01814 0.01811 -2.47365 D75 0.84819 0.00004 -0.00002 0.02164 0.02161 0.86980 D76 -2.78286 -0.00038 -0.00001 -0.00353 -0.00352 -2.78638 D77 0.24935 -0.00014 -0.00001 -0.00267 -0.00267 0.24667 D78 0.16219 -0.00038 0.00001 -0.00744 -0.00743 0.15476 D79 -3.08878 -0.00014 0.00001 -0.00658 -0.00659 -3.09537 D80 2.77342 0.00043 0.00001 0.00021 0.00020 2.77363 D81 -0.23894 0.00015 0.00001 -0.00145 -0.00145 -0.24039 D82 -0.17118 0.00031 -0.00001 0.00405 0.00404 -0.16714 D83 3.09964 0.00003 -0.00001 0.00239 0.00239 3.10203 D84 0.00413 0.00016 0.00000 0.00994 0.00994 0.01406 D85 3.02463 0.00030 0.00000 0.00508 0.00506 3.02969 D86 -3.02833 -0.00008 0.00000 0.00910 0.00910 -3.01923 D87 -0.00783 0.00006 0.00000 0.00423 0.00423 -0.00360 D88 0.01405 -0.00014 0.00001 -0.00333 -0.00333 0.01072 D89 -3.01612 -0.00027 0.00000 -0.00081 -0.00080 -3.01691 D90 3.02664 0.00013 0.00000 -0.00176 -0.00176 3.02489 D91 -0.00352 0.00000 0.00000 0.00077 0.00077 -0.00275 D92 2.78162 0.00016 -0.00001 -0.00785 -0.00786 2.77376 D93 -0.16159 0.00012 -0.00001 -0.00891 -0.00892 -0.17051 D94 -0.23904 0.00002 -0.00001 -0.00298 -0.00299 -0.24203 D95 3.10093 -0.00002 0.00000 -0.00404 -0.00404 3.09689 D96 -2.78936 -0.00030 0.00001 0.00403 0.00405 -2.78531 D97 0.15238 -0.00010 0.00000 0.00572 0.00573 0.15811 D98 0.24011 -0.00013 0.00001 0.00171 0.00173 0.24184 D99 -3.10133 0.00007 0.00001 0.00340 0.00341 -3.09792 Item Value Threshold Converged? Maximum Force 0.003971 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.071688 0.001800 NO RMS Displacement 0.012876 0.001200 NO Predicted change in Energy=-1.756443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:40:54 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 -2.841135 -0.156004 0.579587 2 1 0 -3.120683 -0.076990 1.664585 3 1 0 -3.640472 -0.761119 0.074169 4 6 0 -2.823849 1.244631 -0.037304 5 1 0 -2.854384 1.148065 -1.154366 6 1 0 -3.768227 1.763637 0.275687 7 6 0 -1.633153 2.101477 0.367974 8 1 0 -1.261170 1.756430 1.369751 9 1 0 -1.980554 3.160199 0.500261 10 6 0 -0.496200 2.083699 -0.646129 11 1 0 -0.552922 3.001277 -1.287448 12 1 0 -0.627740 1.202259 -1.331163 13 6 0 0.879160 2.004726 0.000053 14 1 0 1.191420 3.025938 0.340126 15 1 0 0.813809 1.362329 0.919702 16 6 0 1.940942 1.432716 -0.926789 17 1 0 1.459168 0.853258 -1.759947 18 1 0 2.498507 2.281752 -1.403288 19 6 0 2.937305 0.532896 -0.216718 20 1 0 3.954663 0.696570 -0.659859 21 1 0 2.996058 0.819315 0.866236 22 6 0 2.628970 -0.962218 -0.311991 23 1 0 2.886525 -1.326598 -1.341893 24 1 0 3.289843 -1.510512 0.410557 25 6 0 1.206955 -1.205309 -0.016057 26 6 0 0.291020 -1.357447 -1.070461 27 6 0 0.726379 -1.044660 1.291626 28 6 0 -1.069941 -1.164569 -0.845487 29 1 0 0.647789 -1.524108 -2.071822 30 6 0 -0.635341 -0.836793 1.514343 31 1 0 1.419340 -0.964038 2.110573 32 6 0 -1.526399 -0.801167 0.432009 33 1 0 -1.757081 -1.179760 -1.673335 34 1 0 -0.981853 -0.599799 2.504980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123214 0.000000 3 H 1.122742 1.807660 0.000000 4 C 1.530566 2.175136 2.168485 0.000000 5 H 2.169647 3.085151 2.402544 1.121644 0.000000 6 H 2.153341 2.395049 2.536005 1.122132 1.805295 7 C 2.569089 2.939330 3.508575 1.521904 2.172076 8 H 2.603469 2.627953 3.698332 2.164188 3.046244 9 H 3.426966 3.624215 4.279441 2.160908 2.747736 10 C 3.466608 4.110460 4.300961 2.548069 2.587421 11 H 4.323212 4.978314 5.053967 3.131417 2.957842 12 H 3.224123 4.101920 3.860876 2.549267 2.234310 13 C 4.341107 4.806552 5.299288 3.780399 4.000737 14 H 5.142334 5.475087 6.144893 4.408843 4.704088 15 H 3.972358 4.255198 5.006453 3.763279 4.219396 16 C 5.259417 5.883407 6.080050 4.850752 4.809155 17 H 4.998464 5.793773 5.654779 4.633024 4.365818 18 H 6.195662 6.822814 7.009208 5.591870 5.477284 19 C 5.873590 6.372635 6.710159 5.807724 5.899261 20 H 6.960316 7.487453 7.768509 6.829069 6.841894 21 H 5.925053 6.233397 6.867946 5.904964 6.198273 22 C 5.600620 6.144020 6.284541 5.888877 5.935492 23 H 6.153736 6.832786 6.702737 6.396994 6.254371 24 H 6.281095 6.687482 6.978826 6.720761 6.875212 25 C 4.224082 4.777667 4.868572 4.716994 4.829968 26 C 3.738519 4.556288 4.137924 4.188154 4.022213 27 C 3.744846 3.984391 4.542245 4.428434 4.859299 28 C 2.487000 3.418893 2.759740 3.087652 2.937332 29 H 4.590673 5.500570 4.855575 4.884409 4.499717 30 C 2.490537 2.603229 3.333263 3.395512 3.998227 31 H 4.598748 4.647318 5.458004 5.243686 5.778020 32 C 1.471919 2.141358 2.144518 2.467573 2.842470 33 H 2.701649 3.770572 2.603111 3.113240 2.625295 34 H 2.713120 2.356732 3.605984 3.641164 4.466790 6 7 8 9 10 6 H 0.000000 7 C 2.163607 0.000000 8 H 2.735391 1.122937 0.000000 9 H 2.279604 1.122088 1.801137 0.000000 10 C 3.414432 1.523609 2.180839 2.162492 0.000000 11 H 3.783296 2.171856 3.018603 2.293315 1.120917 12 H 3.572083 2.169451 2.829006 3.002957 1.124061 13 C 4.661792 2.540953 2.553182 3.124627 1.521645 14 H 5.118170 2.972141 2.947368 3.178851 2.169925 15 H 4.644444 2.615027 2.159490 3.349139 2.165254 16 C 5.843807 3.859768 3.953784 4.516504 2.538151 17 H 5.683156 3.955825 4.243933 4.718285 2.564769 18 H 6.508407 4.498942 4.701157 4.945418 3.095284 19 C 6.835302 4.867381 4.652001 5.621577 3.791878 20 H 7.852192 5.852683 5.696274 6.530096 4.662027 21 H 6.855367 4.829265 4.388132 5.511837 4.010210 22 C 6.978523 5.292851 5.035126 6.237130 4.376750 23 H 7.513444 5.924764 5.836218 6.871196 4.853559 24 H 7.781684 6.106077 5.683721 7.042775 5.326262 25 C 5.801051 4.375903 4.096828 5.429959 3.757034 26 C 5.294409 4.211376 4.249724 5.294936 3.555455 27 C 5.396309 4.039641 3.435485 5.063061 3.877657 28 C 4.136686 3.529412 3.670978 4.619943 3.304568 29 H 5.985087 4.929520 5.123522 5.955378 4.044451 30 C 4.255759 3.308054 2.671586 4.337500 3.635419 31 H 6.141488 4.663877 3.890359 5.582268 4.534026 32 C 3.410051 2.905312 2.736970 3.987898 3.247482 33 H 4.062878 3.866370 4.257641 4.858982 3.646251 34 H 4.280124 3.505407 2.630319 4.376516 4.167314 11 12 13 14 15 11 H 0.000000 12 H 1.801104 0.000000 13 C 2.168325 2.164910 0.000000 14 H 2.385862 3.070563 1.120728 0.000000 15 H 3.070116 2.677700 1.123699 1.801692 0.000000 16 C 2.968134 2.610509 1.521056 2.169150 2.164466 17 H 2.980897 2.158898 2.181717 3.033568 2.802885 18 H 3.137252 3.308160 2.160647 2.302559 3.013276 19 C 4.406932 3.794677 2.539534 3.094099 2.547283 20 H 5.101359 4.658840 3.406681 3.749858 3.578158 21 H 4.689837 4.255246 2.576185 2.898740 2.249430 22 C 5.175446 4.041018 3.458606 4.289195 3.196153 23 H 5.528404 4.329582 4.114371 4.964588 4.079374 24 H 6.164925 5.073477 4.282149 4.998772 3.826642 25 C 4.733811 3.300301 3.226768 4.246240 2.760973 26 C 4.444974 2.732064 3.577165 4.691965 3.410460 27 C 4.965666 3.709623 3.315155 4.206112 2.437122 28 C 4.221008 2.456277 3.815542 4.907115 3.612425 29 H 4.747215 3.099778 4.098642 5.178411 4.160324 30 C 4.752642 3.500670 3.558232 4.431313 2.699957 31 H 5.582121 4.552902 3.682342 4.371079 2.682689 32 C 4.285179 2.816039 3.721065 4.694860 3.224148 33 H 4.368063 2.658291 4.459926 5.516845 4.449217 34 H 5.247308 4.253093 4.064674 4.749282 3.096361 16 17 18 19 20 16 C 0.000000 17 H 1.123402 0.000000 18 H 1.121959 1.802228 0.000000 19 C 1.518754 2.160805 2.158469 0.000000 20 H 2.160610 2.731711 2.277253 1.121687 0.000000 21 H 2.168978 3.043028 2.745362 1.121730 1.806365 22 C 2.566528 2.600186 3.425096 1.529546 2.151755 23 H 2.946226 2.638918 3.629671 2.174008 2.387320 24 H 3.502944 3.694573 4.277559 2.166396 2.541454 25 C 2.885714 2.709698 3.968892 2.460840 3.403164 26 C 3.244672 2.593680 4.269372 3.362305 4.220173 27 C 3.540327 3.667584 4.633358 3.106763 4.154755 28 C 3.977174 3.362180 4.992202 4.397130 5.361431 29 H 3.424347 2.531298 4.284467 3.593683 4.226165 30 C 4.212722 4.238421 5.297064 4.199573 5.305326 31 H 3.904108 4.276105 4.903770 3.156154 4.106187 32 C 4.342697 4.056526 5.391898 4.703745 5.785969 33 H 4.588872 3.805907 5.492269 5.205015 6.096866 34 H 4.944784 5.124409 5.974178 4.904125 6.005495 21 22 23 24 25 21 H 0.000000 22 C 2.167217 0.000000 23 H 3.081034 1.122410 0.000000 24 H 2.392081 1.122254 1.807642 0.000000 25 C 2.842259 1.472684 2.143246 2.147923 0.000000 26 C 3.975717 2.489477 2.609841 3.348101 1.404938 27 C 2.967626 2.489625 3.417768 2.750390 1.402425 28 C 4.837162 3.742660 3.990776 4.550279 2.423606 29 H 4.431499 2.708838 2.362995 3.625305 2.154175 30 C 4.043488 3.742586 4.560869 4.132712 2.423217 31 H 2.686031 2.707771 3.768766 2.586014 2.150784 32 C 4.823602 4.224519 4.785049 4.868246 2.799163 33 H 5.747874 4.597611 4.657735 5.470232 3.395987 34 H 4.530248 4.593987 5.503727 4.843903 3.393104 26 27 28 29 30 26 C 0.000000 27 C 2.422154 0.000000 28 C 1.392850 2.794350 0.000000 29 H 1.076003 3.398357 2.140973 0.000000 30 C 2.794716 1.395383 2.421798 3.870323 0.000000 31 H 3.398066 1.075810 3.869757 4.289685 2.143220 32 C 2.422783 2.423477 1.404425 3.393952 1.402391 33 H 2.142370 3.869990 1.075976 2.461863 3.396647 34 H 3.870144 2.142006 3.398875 4.945422 1.075918 31 32 33 34 31 H 0.000000 32 C 3.394331 0.000000 33 H 4.945113 2.151516 0.000000 34 H 2.460479 2.152740 4.289015 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0963640 0.6433146 0.4982110 Leave Link 202 at Fri May 8 10:40:54 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 Fri May 8 10:40:54 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= 444.624742233 ECS= 5.718882220 EG= 0.599213067 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.942837520 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.9508667635 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:40:54 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:40:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:40:54 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 Fri May 8 10:40:55 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.132905740043725E-01 DIIS: error= 1.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.132905740043725E-01 IErMin= 1 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-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=3.28D-04 MaxDP=3.66D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.138875045618079E-01 Delta-E= -0.000596930557 Rises=F Damp=F DIIS: error= 7.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.138875045618079E-01 IErMin= 2 ErrMin= 7.73D-04 ErrMax= 7.73D-04 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.73D-03 Coeff-Com: -0.625D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.620D+00 0.162D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=2.99D-03 DE=-5.97D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.140445117093577E-01 Delta-E= -0.000157007148 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.140445117093577E-01 IErMin= 3 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 8.22D-07 BMatP= 2.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.225D+00-0.699D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.225D+00-0.698D+00 0.147D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.38D-05 MaxDP=6.79D-04 DE=-1.57D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.140501730969618E-01 Delta-E= -0.000005661388 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.140501730969618E-01 IErMin= 4 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 8.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-01 0.269D+00-0.655D+00 0.147D+01 Coeff: -0.840D-01 0.269D+00-0.655D+00 0.147D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.40D-06 MaxDP=1.25D-04 DE=-5.66D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.140503681071777E-01 Delta-E= -0.000000195010 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.140503681071777E-01 IErMin= 5 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-01-0.733D-01 0.186D+00-0.584D+00 0.145D+01 Coeff: 0.228D-01-0.733D-01 0.186D+00-0.584D+00 0.145D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=6.79D-05 DE=-1.95D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.140503936072491E-01 Delta-E= -0.000000025500 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.140503936072491E-01 IErMin= 6 ErrMin= 4.32D-06 ErrMax= 4.32D-06 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02 0.164D-01-0.438D-01 0.196D+00-0.884D+00 0.172D+01 Coeff: -0.504D-02 0.164D-01-0.438D-01 0.196D+00-0.884D+00 0.172D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=4.77D-05 DE=-2.55D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.140504013778582E-01 Delta-E= -0.000000007771 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.140504013778582E-01 IErMin= 7 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 5.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-03 0.276D-02-0.660D-02 0.140D-01 0.680D-01-0.734D+00 Coeff-Com: 0.166D+01 Coeff: -0.856D-03 0.276D-02-0.660D-02 0.140D-01 0.680D-01-0.734D+00 Coeff: 0.166D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=2.89D-05 DE=-7.77D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.140504031745650E-01 Delta-E= -0.000000001797 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.140504031745650E-01 IErMin= 8 ErrMin= 4.49D-07 ErrMax= 4.49D-07 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.114D-02 0.247D-02-0.846D-02 0.512D-01-0.351D-01 Coeff-Com: -0.346D+00 0.134D+01 Coeff: 0.364D-03-0.114D-02 0.247D-02-0.846D-02 0.512D-01-0.351D-01 Coeff: -0.346D+00 0.134D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=7.54D-06 DE=-1.80D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.140504033118987E-01 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.140504033118987E-01 IErMin= 9 ErrMin= 6.45D-08 ErrMax= 6.45D-08 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-04 0.235D-03-0.484D-03 0.180D-02-0.131D-01 0.273D-01 Coeff-Com: 0.909D-02-0.286D+00 0.126D+01 Coeff: -0.789D-04 0.235D-03-0.484D-03 0.180D-02-0.131D-01 0.273D-01 Coeff: 0.909D-02-0.286D+00 0.126D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=1.18D-06 DE=-1.37D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.140504033184925E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.140504033184925E-01 IErMin=10 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 6.51D-14 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-04-0.966D-04 0.215D-03-0.739D-03 0.357D-02-0.707D-02 Coeff-Com: 0.224D-02 0.558D-01-0.368D+00 0.131D+01 Coeff: 0.317D-04-0.966D-04 0.215D-03-0.739D-03 0.357D-02-0.707D-02 Coeff: 0.224D-02 0.558D-01-0.368D+00 0.131D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=8.11D-08 DE=-6.59D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.140504033181514E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.56D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin=-0.140504033184925E-01 IErMin=11 ErrMin= 5.56D-09 ErrMax= 5.56D-09 EMaxC= 1.00D-01 BMatC= 4.21D-15 BMatP= 6.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.379D-04-0.845D-04 0.300D-03-0.140D-02 0.292D-02 Coeff-Com: -0.157D-02-0.189D-01 0.127D+00-0.594D+00 0.149D+01 Coeff: -0.125D-04 0.379D-04-0.845D-04 0.300D-03-0.140D-02 0.292D-02 Coeff: -0.157D-02-0.189D-01 0.127D+00-0.594D+00 0.149D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=3.21D-08 DE= 3.41D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=3.40D-09 MaxDP=3.21D-08 DE= 3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.140504033182E-01 A.U. after 12 cycles Convg = 0.3401D-08 -V/T = 0.9999 KE=-1.241961359294D+02 PE=-8.782114370054D+02 EE= 4.754426557680D+02 Leave Link 502 at Fri May 8 10:40:55 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 Fri May 8 10:40:55 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 Fri May 8 10:40:55 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 Fri May 8 10:40:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.81804718D-02 2.44256879D-01-4.04912329D-02 Cartesian Forces: Max 0.017847526 RMS 0.005713862 Leave Link 716 at Fri May 8 10:40:55 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:40:55 2009, MaxMem= 157286400 cpu: 0.0 (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 203.3007682889 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:40:56 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 6.335D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:40:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:40:56 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= -231.077116638777 Leave Link 401 at Fri May 8 10:40:57 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:40:59 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000089 CU -0.000036 UV -0.000085 TOTAL -230.765833 ITN= 1 MaxIt= 64 E= -230.7656234768 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7658982024 DE=-2.75D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7659366161 DE=-3.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7659445340 DE=-7.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7659465187 DE=-1.98D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7659470751 DE=-5.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7659472440 DE=-1.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7659472994 DE=-5.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7659473191 DE=-1.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7659473269 DE=-7.79D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7659473303 ( 1) 0.9365777 ( 3)-0.1586441 ( 31)-0.1486858 ( 17) 0.1393476 ( 13)-0.1171310 ( 36) 0.1137463 ( 64) 0.1128490 ( 60)-0.0422441 ( 29)-0.0413645 ( 101)-0.0399669 ( 67) 0.0343846 ( 69)-0.0343755 ( 42)-0.0343261 ( 40)-0.0331462 ( 11)-0.0322580 ( 14)-0.0316336 ( 78)-0.0316050 ( 105)-0.0272691 ( 142)-0.0264065 ( 135) 0.0148844 ( 171) 0.0145804 ( 57)-0.0140164 ( 53)-0.0137606 ( 160) 0.0127584 ( 50)-0.0115483 ( 51)-0.0112797 ( 91) 0.0111716 ( 84) 0.0108887 ( 145) 0.0106782 ( 116) 0.0103151 ( 163)-0.0100968 ( 98) 0.0095882 ( 133) 0.0088616 ( 110) 0.0078840 ( 131)-0.0077552 ( 122)-0.0071984 ( 146) 0.0071446 ( 55)-0.0068968 ( 46)-0.0067252 ( 126)-0.0064689 ( 93) 0.0064525 ( 82) 0.0059928 ( 121)-0.0059728 ( 175)-0.0050659 ( 128)-0.0041900 ( 119)-0.0038417 ( 158) 0.0017845 ( 162) 0.0017523 ( 21) 0.0009192 ( 24)-0.0008317 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195758D+01 2 -0.773278D-06 0.189704D+01 3 -0.165186D-06 0.357984D-07 0.189069D+01 4 -0.527457D-07 -0.289636D-06 0.667852D-06 0.110651D+00 5 -0.734206D-06 -0.195315D-06 0.120056D-05 0.350799D-07 0.104124D+00 6 -0.231934D-07 -0.451575D-06 -0.304414D-06 -0.278015D-06 0.100805D-05 6 6 0.399202D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:41:18 2009, MaxMem= 157286400 cpu: 19.5 (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 Fri May 8 10:41:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434942 TIMES. Leave Link 702 at Fri May 8 10:41:21 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= 877507 KCalc= 0 KAssym= 607352 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:41:29 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.18189543D-02 1.84231164D-01-2.93218409D-02 Cartesian Forces: Max 0.015570377 RMS 0.003476506 Leave Link 716 at Fri May 8 10:41:29 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:41:29 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= 85.978504705 ECS= 2.332614206 EG= 0.203238316 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.514357226 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 119.7987790611 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:41:30 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 Fri May 8 10:41:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:41:30 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. Leave Link 401 at Fri May 8 10:41:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.470541279529471E-01 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.470541279529471E-01 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 7.42D-05 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-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=6.38D-04 MaxDP=3.70D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.467202837294707E-01 Delta-E= -0.000333844223 Rises=F Damp=F DIIS: error= 7.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.467202837294707E-01 IErMin= 2 ErrMin= 7.90D-04 ErrMax= 7.90D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 7.42D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.90D-03 Coeff-Com: -0.764D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.758D+00 0.176D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=5.58D-04 MaxDP=3.31D-03 DE=-3.34D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.466161992664524E-01 Delta-E= -0.000104084463 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.466161992664524E-01 IErMin= 3 ErrMin= 8.00D-05 ErrMax= 8.00D-05 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D+00-0.729D+00 0.145D+01 Coeff: 0.275D+00-0.729D+00 0.145D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=9.05D-05 MaxDP=4.86D-04 DE=-1.04D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.466138615359881E-01 Delta-E= -0.000002337730 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.466138615359881E-01 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 3.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D+00 0.350D+00-0.756D+00 0.154D+01 Coeff: -0.131D+00 0.350D+00-0.756D+00 0.154D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=1.04D-04 DE=-2.34D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.466137755907283E-01 Delta-E= -0.000000085945 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.466137755907283E-01 IErMin= 5 ErrMin= 6.86D-06 ErrMax= 6.86D-06 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-01-0.175D+00 0.380D+00-0.939D+00 0.167D+01 Coeff: 0.651D-01-0.175D+00 0.380D+00-0.939D+00 0.167D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=6.44D-05 DE=-8.59D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.466137588455240E-01 Delta-E= -0.000000016745 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.466137588455240E-01 IErMin= 6 ErrMin= 3.14D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-01 0.140D+00-0.304D+00 0.788D+00-0.183D+01 0.225D+01 Coeff: -0.522D-01 0.140D+00-0.304D+00 0.788D+00-0.183D+01 0.225D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=4.91D-05 DE=-1.67D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.466137541622516E-01 Delta-E= -0.000000004683 Rises=F Damp=F DIIS: error= 6.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.466137541622516E-01 IErMin= 7 ErrMin= 6.50D-07 ErrMax= 6.50D-07 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-02-0.200D-01 0.433D-01-0.119D+00 0.355D+00-0.703D+00 Coeff-Com: 0.144D+01 Coeff: 0.747D-02-0.200D-01 0.433D-01-0.119D+00 0.355D+00-0.703D+00 Coeff: 0.144D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.05D-05 DE=-4.68D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.466137539475113E-01 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 8.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.466137539475113E-01 IErMin= 8 ErrMin= 8.50D-08 ErrMax= 8.50D-08 EMaxC= 1.00D-01 BMatC= 8.44D-13 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-03 0.165D-02-0.364D-02 0.116D-01-0.517D-01 0.146D+00 Coeff-Com: -0.497D+00 0.139D+01 Coeff: -0.618D-03 0.165D-02-0.364D-02 0.116D-01-0.517D-01 0.146D+00 Coeff: -0.497D+00 0.139D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=1.22D-06 DE=-2.15D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.466137539415570E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.466137539415570E-01 IErMin= 9 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 3.17D-14 BMatP= 8.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.316D-04-0.459D-04-0.611D-03 0.907D-02-0.354D-01 Coeff-Com: 0.147D+00-0.521D+00 0.140D+01 Coeff: -0.120D-04 0.316D-04-0.459D-04-0.611D-03 0.907D-02-0.354D-01 Coeff: 0.147D+00-0.521D+00 0.140D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=9.62D-08 DE=-5.95D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.466137539414291E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.14D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.466137539414291E-01 IErMin=10 ErrMin= 5.14D-09 ErrMax= 5.14D-09 EMaxC= 1.00D-01 BMatC= 1.31D-15 BMatP= 3.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-04-0.171D-03 0.364D-03-0.736D-03-0.454D-03 0.725D-02 Coeff-Com: -0.394D-01 0.151D+00-0.526D+00 0.141D+01 Coeff: 0.639D-04-0.171D-03 0.364D-03-0.736D-03-0.454D-03 0.725D-02 Coeff: -0.394D-01 0.151D+00-0.526D+00 0.141D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=2.43D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=4.70D-09 MaxDP=2.43D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.466137539414E-01 A.U. after 11 cycles Convg = 0.4696D-08 -V/T = 1.0009 KE=-4.958845109064D+01 PE=-1.690976613568D+02 EE= 9.893394714036D+01 Leave Link 502 at Fri May 8 10:41:30 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 Fri May 8 10:41:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:41:30 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 Fri May 8 10:41:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.58464277D-02 2.12923923D-01-3.39760251D-02 Cartesian Forces: Max 0.033994410 RMS 0.008150810 Leave Link 716 at Fri May 8 10:41:31 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.046613753941 ONIOM: gridpoint 2 method: high system: model energy: -230.765947330324 ONIOM: gridpoint 3 method: low system: real energy: -0.014050403318 ONIOM: extrapolated energy = -230.826611487584 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.41529983D-02 2.15564120D-01-3.58370487D-02 ONIOM: Dipole moment (Debye): X= 0.0614 Y= 0.5479 Z= -0.0911 Tot= 0.5588 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:41:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.41529983D-02 2.15564120D-01-3.58370487D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715155 0.000412738 0.000159838 2 1 0.000023389 0.000059011 -0.000169522 3 1 -0.000166573 0.000052108 -0.000107749 4 6 0.000090964 -0.000059132 0.000356668 5 1 -0.000013254 -0.000168243 -0.000034432 6 1 -0.000136123 0.000048731 0.000046501 7 6 0.000724555 -0.000687054 0.000147199 8 1 -0.000147190 -0.000180672 -0.000170975 9 1 -0.000053244 0.000053491 -0.000065146 10 6 0.000733679 -0.000553247 0.000293554 11 1 -0.000038894 0.000106959 0.000102627 12 1 0.000157012 -0.000040224 0.000181280 13 6 -0.002215257 0.000146540 0.000191274 14 1 -0.000101220 0.000200752 -0.000014784 15 1 -0.000480591 0.000058315 0.000278990 16 6 -0.000597509 0.000265044 -0.001659377 17 1 -0.000083804 0.000405945 0.000215917 18 1 0.000008031 0.000244793 -0.000273271 19 6 0.002099966 -0.000460150 0.000701317 20 1 0.000618783 0.000131489 0.000030677 21 1 0.000245774 0.000000552 0.000189614 22 6 -0.000507386 0.000059845 0.000330383 23 1 -0.000100406 -0.000218085 -0.000179552 24 1 0.000036307 -0.000357294 0.000157299 25 6 -0.000344144 -0.000722582 -0.001069886 26 6 0.000383922 -0.000187595 0.000422641 27 6 -0.000616414 0.000498098 0.000393538 28 6 -0.000210740 0.000590977 0.000076644 29 1 -0.000042456 -0.000086897 0.000016311 30 6 0.001026901 0.000486857 0.000068291 31 1 0.000082916 -0.000081618 -0.000018023 32 6 0.000326964 0.000005504 -0.000592013 33 1 0.000088199 0.000029278 -0.000001672 34 1 -0.000077000 -0.000054236 -0.000004163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215257 RMS 0.000478045 Leave Link 716 at Fri May 8 10:41:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002291579 RMS 0.000328663 Search for a local minimum. Step number 22 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32866D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 DE= -1.23D-04 DEPred=-1.76D-04 R= 6.97D-01 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.5227D+00 3.6416D-01 Trust test= 6.97D-01 RLast= 1.21D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00168 0.00295 0.00431 0.00513 0.00928 Eigenvalues --- 0.01233 0.01592 0.01813 0.01966 0.02024 Eigenvalues --- 0.02068 0.02189 0.02453 0.02594 0.02778 Eigenvalues --- 0.03086 0.03410 0.03545 0.03758 0.04034 Eigenvalues --- 0.04329 0.04637 0.04709 0.04817 0.04893 Eigenvalues --- 0.04988 0.05179 0.05436 0.05987 0.06338 Eigenvalues --- 0.06846 0.08208 0.08287 0.08423 0.08593 Eigenvalues --- 0.08718 0.08808 0.08905 0.09080 0.09138 Eigenvalues --- 0.09585 0.11574 0.12064 0.12386 0.12759 Eigenvalues --- 0.13385 0.13614 0.13911 0.15834 0.15864 Eigenvalues --- 0.15877 0.15889 0.17079 0.20290 0.21466 Eigenvalues --- 0.22250 0.22654 0.23171 0.23450 0.23898 Eigenvalues --- 0.26722 0.27594 0.27979 0.29347 0.29951 Eigenvalues --- 0.31416 0.33812 0.35881 0.36627 0.36673 Eigenvalues --- 0.36918 0.37133 0.37182 0.37214 0.37220 Eigenvalues --- 0.37224 0.37230 0.37230 0.37233 0.37238 Eigenvalues --- 0.37262 0.37271 0.37310 0.37479 0.37664 Eigenvalues --- 0.38178 0.39609 0.41221 0.41907 0.43481 Eigenvalues --- 0.44781 0.47181 0.48497 0.51774 0.56257 Eigenvalues --- 0.599481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-4.01735942D-05. DIIS coeffs: 0.77229 0.22771 Iteration 1 RMS(Cart)= 0.01184603 RMS(Int)= 0.00005912 Iteration 2 RMS(Cart)= 0.00008825 RMS(Int)= 0.00001487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001487 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12257 -0.00017 0.00037 -0.00072 -0.00035 2.12222 R2 2.12168 0.00014 0.00012 0.00006 0.00018 2.12186 R3 2.89235 -0.00113 -0.00005 -0.00018 -0.00024 2.89211 R4 2.78152 0.00057 0.00035 0.00042 0.00078 2.78230 R5 2.11960 0.00005 0.00061 -0.00063 -0.00003 2.11957 R6 2.12052 0.00015 -0.00001 0.00021 0.00020 2.12073 R7 2.87598 -0.00050 -0.00059 0.00009 -0.00049 2.87549 R8 2.12204 -0.00015 0.00013 -0.00049 -0.00036 2.12168 R9 2.12044 0.00006 0.00063 -0.00062 0.00001 2.12044 R10 2.87920 -0.00040 -0.00094 0.00044 -0.00052 2.87869 R11 2.11823 0.00003 0.00042 -0.00043 -0.00001 2.11822 R12 2.12417 -0.00010 0.00006 -0.00004 0.00002 2.12419 R13 2.87549 -0.00146 -0.00105 -0.00069 -0.00173 2.87376 R14 2.11787 0.00015 -0.00038 0.00088 0.00050 2.11837 R15 2.12348 0.00022 0.00019 0.00007 0.00026 2.12375 R16 2.87438 0.00162 0.00101 0.00163 0.00262 2.87700 R17 2.12292 -0.00033 0.00085 -0.00189 -0.00105 2.12187 R18 2.12019 0.00031 -0.00015 0.00102 0.00087 2.12107 R19 2.87003 0.00229 0.00228 0.00233 0.00462 2.87465 R20 2.11968 0.00057 -0.00001 0.00125 0.00124 2.12092 R21 2.11976 0.00020 0.00020 0.00013 0.00034 2.12010 R22 2.89042 0.00077 0.00259 -0.00063 0.00196 2.89238 R23 2.12105 0.00021 0.00017 0.00017 0.00033 2.12138 R24 2.12075 0.00030 0.00077 -0.00011 0.00066 2.12141 R25 2.78297 0.00017 0.00108 -0.00079 0.00030 2.78327 R26 2.65495 -0.00037 0.00047 -0.00164 -0.00118 2.65377 R27 2.65020 0.00027 0.00025 0.00031 0.00058 2.65078 R28 2.63210 0.00024 -0.00069 0.00188 0.00118 2.63328 R29 2.03335 -0.00002 0.00008 -0.00020 -0.00012 2.03323 R30 2.63689 -0.00047 0.00063 -0.00164 -0.00100 2.63589 R31 2.03299 0.00003 0.00023 -0.00019 0.00004 2.03303 R32 2.65398 -0.00018 0.00032 -0.00060 -0.00027 2.65371 R33 2.03330 -0.00006 0.00007 -0.00022 -0.00015 2.03315 R34 2.65013 0.00049 0.00028 0.00065 0.00093 2.65106 R35 2.03319 0.00001 -0.00004 0.00019 0.00015 2.03334 A1 1.87085 -0.00002 -0.00019 0.00095 0.00075 1.87160 A2 1.90474 0.00012 -0.00024 0.00015 -0.00008 1.90466 A3 1.92836 0.00008 0.00001 -0.00022 -0.00016 1.92819 A4 1.89633 -0.00008 -0.00031 0.00010 -0.00018 1.89615 A5 1.93323 0.00026 0.00040 0.00067 0.00106 1.93430 A6 1.92901 -0.00034 0.00031 -0.00157 -0.00133 1.92768 A7 1.89896 -0.00003 -0.00035 -0.00058 -0.00094 1.89803 A8 1.87688 0.00005 0.00023 0.00054 0.00080 1.87769 A9 2.00063 -0.00023 -0.00115 0.00104 -0.00017 2.00046 A10 1.86993 -0.00002 0.00052 0.00030 0.00081 1.87074 A11 1.91238 0.00011 0.00073 -0.00201 -0.00124 1.91114 A12 1.90050 0.00012 0.00012 0.00074 0.00086 1.90136 A13 1.90047 -0.00004 -0.00135 0.00142 0.00007 1.90054 A14 1.89693 -0.00031 0.00054 -0.00156 -0.00104 1.89590 A15 1.98233 0.00035 0.00042 -0.00024 0.00022 1.98254 A16 1.86221 0.00013 -0.00003 0.00096 0.00094 1.86314 A17 1.92090 -0.00001 -0.00076 0.00112 0.00033 1.92123 A18 1.89707 -0.00013 0.00117 -0.00167 -0.00049 1.89658 A19 1.91081 -0.00003 0.00195 -0.00348 -0.00150 1.90930 A20 1.90441 0.00020 -0.00082 0.00284 0.00203 1.90644 A21 1.97408 -0.00028 -0.00057 -0.00162 -0.00224 1.97183 A22 1.86221 0.00004 0.00084 -0.00010 0.00073 1.86294 A23 1.90836 -0.00009 -0.00046 0.00067 0.00022 1.90858 A24 1.90062 0.00017 -0.00089 0.00181 0.00095 1.90157 A25 1.91071 -0.00015 -0.00074 0.00028 -0.00047 1.91024 A26 1.90144 -0.00026 -0.00201 0.00159 -0.00043 1.90101 A27 1.97328 0.00002 -0.00080 -0.00144 -0.00223 1.97105 A28 1.86375 0.00001 0.00048 -0.00016 0.00033 1.86408 A29 1.91036 -0.00005 0.00060 -0.00102 -0.00041 1.90995 A30 1.90107 0.00044 0.00254 0.00083 0.00335 1.90443 A31 1.92466 -0.00043 -0.00132 -0.00143 -0.00275 1.92191 A32 1.89770 0.00005 -0.00002 -0.00122 -0.00122 1.89648 A33 1.97781 0.00025 0.00143 0.00416 0.00558 1.98339 A34 1.86343 -0.00003 -0.00124 0.00057 -0.00067 1.86276 A35 1.89915 0.00023 0.00037 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-0.00025 -0.00234 -0.00479 -0.00714 -2.48794 D61 1.30764 0.00021 0.00391 0.00819 0.01209 1.31973 D62 -2.93953 0.00033 0.00465 0.00684 0.01148 -2.92804 D63 -0.81503 0.00032 0.00503 0.00684 0.01186 -0.80317 D64 -0.80864 -0.00007 0.00237 0.01037 0.01274 -0.79590 D65 1.22737 0.00004 0.00311 0.00902 0.01214 1.23951 D66 -2.93132 0.00004 0.00349 0.00903 0.01252 -2.91880 D67 -2.82949 -0.00004 0.00262 0.01079 0.01341 -2.81608 D68 -0.79348 0.00008 0.00336 0.00944 0.01280 -0.78067 D69 1.33102 0.00007 0.00375 0.00945 0.01319 1.34420 D70 1.71043 0.00034 -0.00509 0.00663 0.00152 1.71195 D71 -1.22931 0.00038 -0.00589 0.00683 0.00093 -1.22838 D72 -0.39690 0.00005 -0.00426 0.00426 -0.00001 -0.39690 D73 2.94655 0.00009 -0.00506 0.00446 -0.00059 2.94596 D74 -2.47365 0.00030 -0.00412 0.00779 0.00365 -2.47000 D75 0.86980 0.00034 -0.00492 0.00799 0.00306 0.87286 D76 -2.78638 -0.00013 0.00080 -0.00340 -0.00259 -2.78898 D77 0.24667 0.00004 0.00061 -0.00252 -0.00191 0.24476 D78 0.15476 -0.00021 0.00169 -0.00398 -0.00228 0.15248 D79 -3.09537 -0.00004 0.00150 -0.00310 -0.00160 -3.09697 D80 2.77363 0.00020 -0.00005 0.00458 0.00453 2.77816 D81 -0.24039 0.00003 0.00033 -0.00007 0.00025 -0.24014 D82 -0.16714 0.00018 -0.00092 0.00457 0.00365 -0.16349 D83 3.10203 0.00001 -0.00054 -0.00008 -0.00062 3.10141 D84 0.01406 -0.00004 -0.00226 -0.00010 -0.00237 0.01169 D85 3.02969 0.00022 -0.00115 0.00257 0.00141 3.03110 D86 -3.01923 -0.00021 -0.00207 -0.00100 -0.00307 -3.02230 D87 -0.00360 0.00005 -0.00096 0.00167 0.00071 -0.00289 D88 0.01072 0.00010 0.00076 -0.00116 -0.00042 0.01031 D89 -3.01691 -0.00023 0.00018 -0.00475 -0.00457 -3.02148 D90 3.02489 0.00025 0.00040 0.00340 0.00379 3.02868 D91 -0.00275 -0.00008 -0.00018 -0.00018 -0.00036 -0.00311 D92 2.77376 0.00049 0.00179 0.00250 0.00429 2.77804 D93 -0.17051 0.00035 0.00203 0.00364 0.00566 -0.16485 D94 -0.24203 0.00024 0.00068 -0.00012 0.00055 -0.24147 D95 3.09689 0.00010 0.00092 0.00101 0.00193 3.09882 D96 -2.78531 -0.00052 -0.00092 -0.00229 -0.00320 -2.78851 D97 0.15811 -0.00037 -0.00130 -0.00296 -0.00426 0.15385 D98 0.24184 -0.00017 -0.00039 0.00143 0.00104 0.24288 D99 -3.09792 -0.00002 -0.00078 0.00076 -0.00003 -3.09795 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.044463 0.001800 NO RMS Displacement 0.011845 0.001200 NO Predicted change in Energy=-5.299706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:41:31 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 -2.848293 -0.159210 0.571276 2 1 0 -3.135406 -0.093494 1.654992 3 1 0 -3.643202 -0.758828 0.052292 4 6 0 -2.827813 1.248710 -0.028378 5 1 0 -2.867260 1.165083 -1.146190 6 1 0 -3.766307 1.770089 0.298451 7 6 0 -1.627747 2.092427 0.375825 8 1 0 -1.255080 1.739617 1.374426 9 1 0 -1.965639 3.153574 0.513239 10 6 0 -0.495392 2.069368 -0.642895 11 1 0 -0.562067 2.979193 -1.294215 12 1 0 -0.621835 1.178730 -1.316921 13 6 0 0.881117 2.010155 0.000785 14 1 0 1.185541 3.038767 0.326216 15 1 0 0.822401 1.379698 0.929272 16 6 0 1.944753 1.436299 -0.925067 17 1 0 1.461117 0.859052 -1.757935 18 1 0 2.502050 2.285897 -1.401964 19 6 0 2.944798 0.533007 -0.219360 20 1 0 3.959594 0.691472 -0.671840 21 1 0 3.015073 0.822391 0.862303 22 6 0 2.628710 -0.961920 -0.308567 23 1 0 2.888215 -1.333013 -1.335771 24 1 0 3.284209 -1.511130 0.418706 25 6 0 1.204958 -1.201427 -0.017305 26 6 0 0.291113 -1.358473 -1.071972 27 6 0 0.722136 -1.032694 1.288860 28 6 0 -1.070960 -1.165373 -0.850073 29 1 0 0.649405 -1.529806 -2.071931 30 6 0 -0.639721 -0.826383 1.508849 31 1 0 1.414106 -0.948802 2.108346 32 6 0 -1.530577 -0.799615 0.425459 33 1 0 -1.756556 -1.185848 -1.678986 34 1 0 -0.988694 -0.587425 2.498235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123028 0.000000 3 H 1.122838 1.808085 0.000000 4 C 1.530438 2.174823 2.168312 0.000000 5 H 2.168825 3.082619 2.395804 1.121630 0.000000 6 H 2.153921 2.389808 2.543849 1.122241 1.805909 7 C 2.568619 2.947465 3.506620 1.521643 2.170919 8 H 2.605556 2.640954 3.700459 2.163871 3.046756 9 H 3.428846 3.635300 4.281773 2.159908 2.742394 10 C 3.460768 4.114357 4.288436 2.547803 2.587817 11 H 4.307721 4.976073 5.027850 3.119379 2.937146 12 H 3.211306 4.094979 3.841553 2.555695 2.251947 13 C 4.352023 4.826406 5.304656 3.786398 4.009991 14 H 5.153535 5.499753 6.149269 4.408747 4.701475 15 H 3.996298 4.284997 5.028320 3.776019 4.238774 16 C 5.268584 5.899575 6.082684 4.859694 4.824720 17 H 5.003309 5.803743 5.652303 4.640918 4.382092 18 H 6.204708 6.840131 7.010659 5.600888 5.491006 19 C 5.887629 6.393323 6.718957 5.819944 5.919338 20 H 6.972540 7.507951 7.773689 6.840574 6.859683 21 H 5.952083 6.268619 6.891225 5.925738 6.225217 22 C 5.605001 6.150997 6.285566 5.893983 5.952432 23 H 6.158098 6.838499 6.701926 6.406836 6.277095 24 H 6.281604 6.689510 6.977767 6.721117 6.888511 25 C 4.226285 4.781511 4.868818 4.718743 4.843316 26 C 3.740904 4.558238 4.135502 4.196926 4.043410 27 C 3.745112 3.987077 4.545358 4.420640 4.862454 28 C 2.488274 3.418510 2.756078 3.096694 2.957263 29 H 4.593361 5.502521 4.851103 4.897684 4.526185 30 C 2.490372 2.605173 3.338715 3.384793 3.997136 31 H 4.599358 4.651359 5.462583 5.233405 5.778461 32 C 1.472330 2.141455 2.145716 2.466662 2.849007 33 H 2.703619 3.769599 2.595978 3.130363 2.654131 34 H 2.711946 2.358686 3.613645 3.624572 4.458938 6 7 8 9 10 6 H 0.000000 7 C 2.164100 0.000000 8 H 2.732200 1.122747 0.000000 9 H 2.280915 1.122090 1.801613 0.000000 10 C 3.416809 1.523335 2.180699 2.161891 0.000000 11 H 3.776993 2.170498 3.022989 2.295063 1.120912 12 H 3.584248 2.170734 2.821160 3.009202 1.124070 13 C 4.663131 2.538074 2.554098 3.110311 1.520727 14 H 5.111860 2.968604 2.956884 3.158811 2.168973 15 H 4.648289 2.611037 2.154909 3.330598 2.164240 16 C 5.850182 3.858184 3.952038 4.506542 2.536673 17 H 5.690754 3.951610 4.238491 4.708048 2.556581 18 H 6.515350 4.500355 4.703487 4.937723 3.099634 19 C 6.843788 4.867669 4.651348 5.613952 3.791398 20 H 7.860943 5.854797 5.699003 6.524932 4.663297 21 H 6.870457 4.837915 4.397474 5.510331 4.017952 22 C 6.980587 5.283451 5.021414 6.222596 4.365833 23 H 7.522140 5.920904 5.826930 6.863541 4.848203 24 H 7.777573 6.092189 5.664442 7.023482 5.313413 25 C 5.800266 4.362137 4.079025 5.412965 3.739071 26 C 5.303642 4.205573 4.239545 5.288136 3.542992 27 C 5.383552 4.015217 3.406232 5.034934 3.851863 28 C 4.147402 3.525067 3.663505 4.616532 3.292074 29 H 6.000544 4.929249 5.117965 5.954461 4.038163 30 C 4.240551 3.283198 2.642176 4.311537 3.610569 31 H 6.124114 4.637195 3.858859 5.549462 4.508311 32 C 3.408518 2.894099 2.724727 3.978025 3.231726 33 H 4.084963 3.871166 4.258304 4.866226 3.641490 34 H 4.255827 3.477732 2.597890 4.346229 4.143501 11 12 13 14 15 11 H 0.000000 12 H 1.801598 0.000000 13 C 2.167681 2.164828 0.000000 14 H 2.384004 3.070218 1.120991 0.000000 15 H 3.069044 2.677982 1.123838 1.802236 0.000000 16 C 2.966638 2.609074 1.522444 2.170257 2.168283 17 H 2.967036 2.152993 2.180489 3.028330 2.810714 18 H 3.143419 3.315376 2.161288 2.299264 3.012819 19 C 4.408769 3.787146 2.547393 3.109899 2.557501 20 H 5.105530 4.652208 3.415899 3.768458 3.588759 21 H 4.700882 4.254773 2.589742 2.923508 2.263379 22 C 5.165746 4.020598 3.461649 4.300137 3.205959 23 H 5.522798 4.316209 4.122087 4.977324 4.093508 24 H 6.155562 5.050241 4.283569 5.011440 3.831196 25 C 4.714919 3.269759 3.227919 4.254130 2.775709 26 C 4.426359 2.707559 3.584211 4.700069 3.432903 27 C 4.941325 3.672431 3.308073 4.209302 2.441105 28 C 4.199246 2.431970 3.823421 4.914290 3.637069 29 H 4.733242 3.085816 4.108670 5.187524 4.183582 30 C 4.727114 3.464934 3.554314 4.435040 2.709336 31 H 5.559841 4.517068 3.671692 4.373664 2.676237 32 C 4.263178 2.788467 3.727120 4.703224 3.246497 33 H 4.349991 2.647624 4.471396 5.524865 4.476165 34 H 5.223548 4.220107 4.059664 4.753339 3.100207 16 17 18 19 20 16 C 0.000000 17 H 1.122847 0.000000 18 H 1.122421 1.801706 0.000000 19 C 1.521200 2.162135 2.160371 0.000000 20 H 2.162978 2.729482 2.280287 1.122345 0.000000 21 H 2.171902 3.046599 2.744440 1.121907 1.806337 22 C 2.568914 2.603821 3.429268 1.530581 2.153351 23 H 2.954300 2.649525 3.640058 2.175226 2.384784 24 H 3.505311 3.698540 4.282993 2.168139 2.548900 25 C 2.885988 2.709425 3.970033 2.464981 3.405804 26 C 3.250670 2.599399 4.275345 3.368485 4.221389 27 C 3.534429 3.661661 4.628356 3.109080 4.159113 28 C 3.983572 3.366590 4.998225 4.405521 5.365269 29 H 3.433802 2.542462 4.294268 3.599451 4.225124 30 C 4.209891 4.233921 5.294322 4.205167 5.311589 31 H 3.895111 4.268334 4.895833 3.155470 4.110893 32 C 4.347546 4.058155 5.396476 4.713880 5.793909 33 H 4.598232 3.813301 5.501408 5.214183 6.100249 34 H 4.941616 5.119459 5.970999 4.910505 6.014192 21 22 23 24 25 21 H 0.000000 22 C 2.168865 0.000000 23 H 3.081134 1.122586 0.000000 24 H 2.390509 1.122603 1.807408 0.000000 25 C 2.854131 1.472843 2.142200 2.146929 0.000000 26 C 3.989679 2.490863 2.610589 3.347245 1.404314 27 C 2.980075 2.488334 3.416251 2.747778 1.402731 28 C 4.855832 3.744621 3.992377 4.549379 2.423759 29 H 4.442852 2.711013 2.364937 3.625715 2.153592 30 C 4.061280 3.742194 4.560139 4.129711 2.423354 31 H 2.693110 2.704978 3.765973 2.582321 2.150803 32 C 4.846098 4.226678 4.786666 4.867080 2.800116 33 H 5.767114 4.599864 4.659758 5.469500 3.395878 34 H 4.549066 4.593909 5.503265 4.841009 3.393678 26 27 28 29 30 26 C 0.000000 27 C 2.421867 0.000000 28 C 1.393474 2.794250 0.000000 29 H 1.075940 3.398136 2.141356 0.000000 30 C 2.794674 1.394853 2.421858 3.870224 0.000000 31 H 3.397553 1.075834 3.869716 4.289178 2.143033 32 C 2.423464 2.423738 1.404283 3.394475 1.402881 33 H 2.142712 3.869817 1.075898 2.461983 3.396885 34 H 3.870245 2.141913 3.398818 4.945490 1.075997 31 32 33 34 31 H 0.000000 32 C 3.394927 0.000000 33 H 4.945015 2.151496 0.000000 34 H 2.460906 2.152919 4.289161 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1000051 0.6422485 0.4982731 Leave Link 202 at Fri May 8 10:41:32 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 Fri May 8 10:41:32 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= 444.674960485 ECS= 5.716195985 EG= 0.599214985 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.990371455 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.9984006980 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:41:32 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:41:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:41:32 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 Fri May 8 10:41:32 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.134780010419036E-01 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.134780010419036E-01 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.88D-04 MaxDP=2.98D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.139636950643762E-01 Delta-E= -0.000485694022 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.139636950643762E-01 IErMin= 2 ErrMin= 5.53D-04 ErrMax= 5.53D-04 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 Coeff-Com: -0.604D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.601D+00 0.160D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=2.18D-03 DE=-4.86D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.140752951872400E-01 Delta-E= -0.000111600123 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.140752951872400E-01 IErMin= 3 ErrMin= 6.85D-05 ErrMax= 6.85D-05 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00-0.583D+00 0.140D+01 Coeff: 0.188D+00-0.583D+00 0.140D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=3.26D-04 DE=-1.12D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.140777261361791E-01 Delta-E= -0.000002430949 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.140777261361791E-01 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-01 0.269D+00-0.715D+00 0.153D+01 Coeff: -0.851D-01 0.269D+00-0.715D+00 0.153D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=9.63D-05 DE=-2.43D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.140778209974997E-01 Delta-E= -0.000000094861 Rises=F Damp=F DIIS: error= 5.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.140778209974997E-01 IErMin= 5 ErrMin= 5.60D-06 ErrMax= 5.60D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-01-0.113D+00 0.307D+00-0.828D+00 0.160D+01 Coeff: 0.355D-01-0.113D+00 0.307D+00-0.828D+00 0.160D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=5.55D-05 DE=-9.49D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.140778349505126E-01 Delta-E= -0.000000013953 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.140778349505126E-01 IErMin= 6 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.348D-01-0.959D-01 0.301D+00-0.926D+00 0.170D+01 Coeff: -0.109D-01 0.348D-01-0.959D-01 0.301D+00-0.926D+00 0.170D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=3.27D-05 DE=-1.40D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.140778384354689E-01 Delta-E= -0.000000003485 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.140778384354689E-01 IErMin= 7 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-03 0.280D-02-0.742D-02 0.152D-01 0.628D-01-0.712D+00 Coeff-Com: 0.164D+01 Coeff: -0.890D-03 0.280D-02-0.742D-02 0.152D-01 0.628D-01-0.712D+00 Coeff: 0.164D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=8.94D-07 MaxDP=1.87D-05 DE=-3.48D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.140778391840968E-01 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.140778391840968E-01 IErMin= 8 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 6.75D-12 BMatP= 5.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-05 0.132D-04-0.116D-03-0.708D-03 0.247D-01-0.222D-01 Coeff-Com: -0.291D+00 0.129D+01 Coeff: -0.617D-05 0.132D-04-0.116D-03-0.708D-03 0.247D-01-0.222D-01 Coeff: -0.291D+00 0.129D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=4.59D-06 DE=-7.49D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.140778392385528E-01 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.140778392385528E-01 IErMin= 9 ErrMin= 4.78D-08 ErrMax= 4.78D-08 EMaxC= 1.00D-01 BMatC= 4.37D-13 BMatP= 6.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-05 0.629D-05 0.360D-05-0.789D-04-0.374D-02 0.143D-01 Coeff-Com: 0.497D-02-0.269D+00 0.125D+01 Coeff: -0.327D-05 0.629D-05 0.360D-05-0.789D-04-0.374D-02 0.143D-01 Coeff: 0.497D-02-0.269D+00 0.125D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.14D-08 MaxDP=7.78D-07 DE=-5.45D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.140778392417360E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.76D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.140778392417360E-01 IErMin=10 ErrMin= 9.76D-09 ErrMax= 9.76D-09 EMaxC= 1.00D-01 BMatC= 2.16D-14 BMatP= 4.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04-0.413D-04 0.109D-03-0.305D-03 0.151D-02-0.376D-02 Coeff-Com: 0.478D-03 0.547D-01-0.353D+00 0.130D+01 Coeff: 0.133D-04-0.413D-04 0.109D-03-0.305D-03 0.151D-02-0.376D-02 Coeff: 0.478D-03 0.547D-01-0.353D+00 0.130D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=6.49D-09 MaxDP=6.45D-08 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=6.49D-09 MaxDP=6.45D-08 DE=-3.18D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.140778392417E-01 A.U. after 11 cycles Convg = 0.6491D-08 -V/T = 0.9999 KE=-1.241950890952D+02 PE=-8.783139620578D+02 EE= 4.754965726157D+02 Leave Link 502 at Fri May 8 10:41:33 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 Fri May 8 10:41:33 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 Fri May 8 10:41:33 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 Fri May 8 10:41:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.84191899D-02 2.41094059D-01-4.04516943D-02 Cartesian Forces: Max 0.017666155 RMS 0.005687757 Leave Link 716 at Fri May 8 10:41:34 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:41:34 2009, MaxMem= 157286400 cpu: 0.0 (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 203.2903146815 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:41:34 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 6.314D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:41:34 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:41:34 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= -231.077300067844 Leave Link 401 at Fri May 8 10:41:35 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:41:37 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000013 CU -0.000012 UV -0.000013 TOTAL -230.766188 ITN= 1 MaxIt= 64 E= -230.7661500587 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7661994308 DE=-4.94D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7662055499 DE=-6.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7662067473 DE=-1.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7662070420 DE=-2.95D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7662071242 DE=-8.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7662071492 DE=-2.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7662071574 DE=-8.24D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7662071604 ( 1) 0.9366186 ( 3)-0.1585693 ( 31)-0.1486534 ( 17) 0.1393412 ( 13)-0.1170800 ( 36) 0.1137155 ( 64) 0.1127926 ( 60)-0.0422314 ( 29)-0.0413857 ( 101)-0.0399453 ( 67) 0.0343696 ( 69)-0.0343486 ( 42)-0.0343048 ( 40)-0.0331383 ( 11)-0.0322804 ( 14)-0.0316447 ( 78)-0.0316109 ( 105)-0.0272476 ( 142)-0.0263922 ( 135) 0.0148749 ( 171) 0.0145675 ( 57)-0.0140097 ( 53)-0.0137585 ( 160) 0.0127474 ( 50)-0.0115405 ( 51)-0.0112719 ( 91) 0.0111649 ( 84) 0.0108836 ( 145) 0.0106691 ( 116) 0.0103132 ( 163)-0.0100902 ( 98) 0.0095825 ( 133) 0.0088638 ( 110) 0.0078758 ( 131)-0.0077504 ( 122)-0.0071935 ( 146) 0.0071404 ( 55)-0.0068984 ( 46)-0.0067336 ( 126)-0.0064634 ( 93) 0.0064487 ( 82) 0.0059925 ( 121)-0.0059662 ( 175)-0.0050609 ( 128)-0.0041877 ( 119)-0.0038402 ( 158) 0.0017845 ( 162) 0.0017519 ( 21)-0.0005419 ( 24) 0.0005027 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195761D+01 2 0.526211D-06 0.189709D+01 3 -0.411565D-07 0.126352D-07 0.189077D+01 4 0.169734D-05 -0.465303D-06 -0.271078D-06 0.110579D+00 5 -0.180510D-06 0.246365D-06 -0.834934D-06 0.147463D-07 0.104068D+00 6 0.309811D-06 0.829944D-08 0.993874D-06 -0.717085D-07 -0.650691D-06 6 6 0.398845D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:41:54 2009, MaxMem= 157286400 cpu: 16.4 (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 Fri May 8 10:41:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434808 TIMES. Leave Link 702 at Fri May 8 10:41:57 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= 877457 KCalc= 0 KAssym= 607402 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:42:04 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.15898520D-02 1.81508986D-01-2.95208148D-02 Cartesian Forces: Max 0.015788920 RMS 0.003449239 Leave Link 716 at Fri May 8 10:42:05 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:42:05 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= 85.974622224 ECS= 2.332295763 EG= 0.203236210 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.510154196 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 119.7945760311 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:42:05 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 Fri May 8 10:42:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:42:05 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. Leave Link 401 at Fri May 8 10:42:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.464707637907367E-01 DIIS: error= 7.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.464707637907367E-01 IErMin= 1 ErrMin= 7.01D-04 ErrMax= 7.01D-04 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 1.64D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.72D-04 MaxDP=1.75D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.464061943711300E-01 Delta-E= -0.000064569420 Rises=F Damp=F DIIS: error= 3.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.464061943711300E-01 IErMin= 2 ErrMin= 3.30D-04 ErrMax= 3.30D-04 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 1.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.628D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.626D+00 0.163D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=1.35D-03 DE=-6.46D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.463887258802913E-01 Delta-E= -0.000017468491 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.463887258802913E-01 IErMin= 3 ErrMin= 5.42D-05 ErrMax= 5.42D-05 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 2.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D+00-0.785D+00 0.153D+01 Coeff: 0.260D+00-0.785D+00 0.153D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.99D-05 MaxDP=2.97D-04 DE=-1.75D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.463879875786546E-01 Delta-E= -0.000000738302 Rises=F Damp=F DIIS: error= 9.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.463879875786546E-01 IErMin= 4 ErrMin= 9.70D-06 ErrMax= 9.70D-06 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D+00 0.422D+00-0.918D+00 0.163D+01 Coeff: -0.137D+00 0.422D+00-0.918D+00 0.163D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=9.03D-05 DE=-7.38D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.463879465051775E-01 Delta-E= -0.000000041073 Rises=F Damp=F DIIS: error= 4.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.463879465051775E-01 IErMin= 5 ErrMin= 4.53D-06 ErrMax= 4.53D-06 EMaxC= 1.00D-01 BMatC= 5.35D-10 BMatP= 4.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-01-0.247D+00 0.548D+00-0.113D+01 0.175D+01 Coeff: 0.799D-01-0.247D+00 0.548D+00-0.113D+01 0.175D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=4.68D-05 DE=-4.11D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.463879388045854E-01 Delta-E= -0.000000007701 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.463879388045854E-01 IErMin= 6 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 5.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01 0.113D+00-0.252D+00 0.567D+00-0.145D+01 0.206D+01 Coeff: -0.367D-01 0.113D+00-0.252D+00 0.567D+00-0.145D+01 0.206D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=3.35D-05 DE=-7.70D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.463879368286086E-01 Delta-E= -0.000000001976 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.463879368286086E-01 IErMin= 7 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 5.22D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.413D-02 0.996D-02-0.348D-01 0.208D+00-0.520D+00 Coeff-Com: 0.134D+01 Coeff: 0.131D-02-0.413D-02 0.996D-02-0.348D-01 0.208D+00-0.520D+00 Coeff: 0.134D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=4.99D-06 DE=-1.98D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.463879367751332E-01 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.463879367751332E-01 IErMin= 8 ErrMin= 6.21D-08 ErrMax= 6.21D-08 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 5.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.366D-02 0.787D-02-0.137D-01-0.271D-02 0.717D-01 Coeff-Com: -0.433D+00 0.137D+01 Coeff: 0.119D-02-0.366D-02 0.787D-02-0.137D-01-0.271D-02 0.717D-01 Coeff: -0.433D+00 0.137D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=9.67D-08 MaxDP=6.95D-07 DE=-5.35D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.463879367725895E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.463879367725895E-01 IErMin= 9 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 2.39D-14 BMatP= 3.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03 0.940D-03-0.202D-02 0.360D-02-0.408D-04-0.167D-01 Coeff-Com: 0.119D+00-0.545D+00 0.144D+01 Coeff: -0.306D-03 0.940D-03-0.202D-02 0.360D-02-0.408D-04-0.167D-01 Coeff: 0.119D+00-0.545D+00 0.144D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.64D-07 DE=-2.54D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.463879367725184E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.74D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.463879367725184E-01 IErMin=10 ErrMin= 4.74D-09 ErrMax= 4.74D-09 EMaxC= 1.00D-01 BMatC= 1.58D-15 BMatP= 2.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-04-0.105D-03 0.229D-03-0.467D-03 0.981D-03-0.710D-03 Coeff-Com: -0.902D-02 0.861D-01-0.455D+00 0.138D+01 Coeff: 0.340D-04-0.105D-03 0.229D-03-0.467D-03 0.981D-03-0.710D-03 Coeff: -0.902D-02 0.861D-01-0.455D+00 0.138D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=6.10D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=6.72D-09 MaxDP=6.10D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.463879367725E-01 A.U. after 11 cycles Convg = 0.6725D-08 -V/T = 1.0009 KE=-4.958822414685D+01 PE=-1.690902622054D+02 EE= 9.893029825788D+01 Leave Link 502 at Fri May 8 10:42:05 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 Fri May 8 10:42:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:42:06 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 Fri May 8 10:42:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.52296246D-02 2.09938683D-01-3.42238475D-02 Cartesian Forces: Max 0.033749029 RMS 0.008135025 Leave Link 716 at Fri May 8 10:42:06 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.046387936773 ONIOM: gridpoint 2 method: high system: model energy: -230.766207160378 ONIOM: gridpoint 3 method: low system: real energy: -0.014077839242 ONIOM: extrapolated energy = -230.826672936392 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.47794173D-02 2.12664363D-01-3.57486616D-02 ONIOM: Dipole moment (Debye): X= 0.0630 Y= 0.5405 Z= -0.0909 Tot= 0.5517 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:42:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.47794173D-02 2.12664363D-01-3.57486616D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315609 0.000261037 0.000038209 2 1 -0.000011178 -0.000004120 -0.000085759 3 1 -0.000042360 0.000032282 0.000013761 4 6 0.000111450 -0.000128869 0.000034752 5 1 -0.000068306 -0.000086556 -0.000092245 6 1 -0.000011947 0.000003369 -0.000001361 7 6 0.000218622 -0.000419365 0.000022965 8 1 -0.000129047 -0.000143637 -0.000048616 9 1 0.000013985 0.000124811 0.000045667 10 6 0.000217790 -0.000073777 0.000284166 11 1 -0.000021100 0.000078573 -0.000078787 12 1 -0.000018090 0.000175094 0.000251653 13 6 -0.000554257 -0.000359359 0.000041306 14 1 -0.000066946 -0.000001149 0.000007639 15 1 -0.000014891 0.000001746 0.000001866 16 6 0.000155316 -0.000108258 -0.000477534 17 1 0.000005889 0.000055822 -0.000014452 18 1 -0.000023015 -0.000035909 0.000005786 19 6 0.000474478 -0.000075342 0.000208472 20 1 0.000065619 0.000049535 0.000120795 21 1 -0.000083121 -0.000022246 -0.000123278 22 6 -0.000376359 0.000338505 0.000067572 23 1 -0.000038334 -0.000024465 -0.000138670 24 1 0.000023066 -0.000087042 0.000051824 25 6 0.000043918 0.000022570 -0.000490889 26 6 0.000129961 -0.000124272 0.000224790 27 6 -0.000552207 0.000239542 0.000392168 28 6 -0.000158488 0.000095028 0.000239670 29 1 -0.000040122 -0.000054230 -0.000034865 30 6 0.000655913 0.000157963 0.000127086 31 1 0.000056576 -0.000002981 -0.000014525 32 6 0.000322622 0.000089335 -0.000505724 33 1 0.000046530 0.000037751 -0.000035784 34 1 -0.000016360 -0.000011383 -0.000037658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655913 RMS 0.000194666 Leave Link 716 at Fri May 8 10:42:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000588449 RMS 0.000135121 Search for a local minimum. Step number 23 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13512D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 23 DE= -6.14D-05 DEPred=-5.30D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.5227D+00 3.6913D-01 Trust test= 1.16D+00 RLast= 1.23D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00158 0.00305 0.00433 0.00512 0.00912 Eigenvalues --- 0.01215 0.01656 0.01804 0.01962 0.02034 Eigenvalues --- 0.02070 0.02189 0.02449 0.02594 0.02775 Eigenvalues --- 0.03090 0.03412 0.03574 0.03799 0.04017 Eigenvalues --- 0.04328 0.04615 0.04714 0.04817 0.04888 Eigenvalues --- 0.05016 0.05113 0.05404 0.05966 0.06285 Eigenvalues --- 0.06850 0.08106 0.08287 0.08449 0.08605 Eigenvalues --- 0.08682 0.08796 0.08903 0.09062 0.09127 Eigenvalues --- 0.09636 0.11517 0.11917 0.12381 0.12777 Eigenvalues --- 0.13252 0.13414 0.13908 0.15811 0.15850 Eigenvalues --- 0.15877 0.15900 0.17126 0.20283 0.21347 Eigenvalues --- 0.22350 0.22640 0.23261 0.23393 0.23910 Eigenvalues --- 0.25107 0.27591 0.28160 0.29133 0.29846 Eigenvalues --- 0.31313 0.33825 0.34746 0.36264 0.36661 Eigenvalues --- 0.36724 0.37133 0.37170 0.37216 0.37221 Eigenvalues --- 0.37225 0.37230 0.37231 0.37234 0.37255 Eigenvalues --- 0.37256 0.37284 0.37334 0.37485 0.37627 Eigenvalues --- 0.37759 0.39545 0.41124 0.41920 0.43718 Eigenvalues --- 0.44749 0.47311 0.48542 0.51679 0.56046 Eigenvalues --- 0.600951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-8.17597142D-06. DIIS coeffs: 1.22750 -0.17666 -0.05084 Iteration 1 RMS(Cart)= 0.00625137 RMS(Int)= 0.00001334 Iteration 2 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12222 -0.00008 -0.00016 -0.00030 -0.00046 2.12176 R2 2.12186 0.00001 0.00001 0.00002 0.00003 2.12189 R3 2.89211 -0.00059 -0.00004 -0.00064 -0.00068 2.89143 R4 2.78230 0.00020 0.00010 0.00236 0.00246 2.78476 R5 2.11957 0.00010 -0.00014 0.00016 0.00002 2.11960 R6 2.12073 0.00001 0.00005 -0.00001 0.00004 2.12077 R7 2.87549 -0.00018 0.00002 -0.00066 -0.00064 2.87485 R8 2.12168 -0.00004 -0.00011 -0.00015 -0.00026 2.12142 R9 2.12044 0.00012 -0.00014 0.00017 0.00003 2.12048 R10 2.87869 -0.00020 0.00009 -0.00066 -0.00057 2.87811 R11 2.11822 0.00011 -0.00010 0.00032 0.00022 2.11844 R12 2.12419 -0.00029 -0.00001 -0.00087 -0.00088 2.12331 R13 2.87376 -0.00040 -0.00016 -0.00171 -0.00186 2.87189 R14 2.11837 -0.00002 0.00020 -0.00009 0.00011 2.11847 R15 2.12375 0.00000 0.00002 -0.00002 -0.00001 2.12374 R16 2.87700 0.00035 0.00037 0.00229 0.00266 2.87966 R17 2.12187 -0.00002 -0.00043 0.00004 -0.00039 2.12148 R18 2.12107 -0.00004 0.00023 -0.00012 0.00011 2.12118 R19 2.87465 0.00000 0.00054 -0.00004 0.00051 2.87516 R20 2.12092 0.00002 0.00028 0.00015 0.00044 2.12136 R21 2.12010 -0.00013 0.00003 -0.00040 -0.00037 2.11973 R22 2.89238 -0.00031 -0.00013 -0.00084 -0.00097 2.89140 R23 2.12138 0.00013 0.00004 0.00047 0.00051 2.12189 R24 2.12141 0.00009 -0.00002 0.00010 0.00008 2.12149 R25 2.78327 -0.00016 -0.00017 -0.00054 -0.00071 2.78256 R26 2.65377 -0.00020 -0.00037 -0.00099 -0.00137 2.65240 R27 2.65078 0.00029 0.00008 0.00100 0.00108 2.65186 R28 2.63328 -0.00002 0.00042 0.00028 0.00070 2.63399 R29 2.03323 0.00003 -0.00004 0.00005 0.00001 2.03324 R30 2.63589 -0.00046 -0.00037 -0.00111 -0.00147 2.63442 R31 2.03303 0.00003 -0.00004 0.00008 0.00003 2.03307 R32 2.65371 -0.00026 -0.00013 -0.00094 -0.00107 2.65264 R33 2.03315 0.00000 -0.00005 -0.00001 -0.00006 2.03309 R34 2.65106 0.00026 0.00015 0.00095 0.00110 2.65216 R35 2.03334 -0.00003 0.00004 -0.00008 -0.00003 2.03331 A1 1.87160 -0.00003 0.00021 -0.00051 -0.00030 1.87130 A2 1.90466 -0.00004 0.00003 0.00013 0.00017 1.90483 A3 1.92819 0.00005 -0.00004 0.00069 0.00067 1.92886 A4 1.89615 0.00008 0.00003 0.00009 0.00013 1.89628 A5 1.93430 0.00008 0.00015 0.00050 0.00065 1.93495 A6 1.92768 -0.00014 -0.00037 -0.00089 -0.00130 1.92638 A7 1.89803 0.00013 -0.00013 0.00073 0.00059 1.89862 A8 1.87769 0.00006 0.00013 0.00026 0.00040 1.87809 A9 2.00046 -0.00043 0.00022 -0.00155 -0.00136 1.99910 A10 1.87074 -0.00007 0.00007 -0.00024 -0.00017 1.87057 A11 1.91114 0.00021 -0.00045 0.00091 0.00048 1.91162 A12 1.90136 0.00011 0.00017 -0.00006 0.00011 1.90147 A13 1.90054 -0.00012 0.00032 -0.00048 -0.00016 1.90038 A14 1.89590 -0.00004 -0.00036 0.00106 0.00070 1.89660 A15 1.98254 0.00012 -0.00004 -0.00112 -0.00116 1.98138 A16 1.86314 0.00004 0.00022 0.00046 0.00068 1.86383 A17 1.92123 0.00012 0.00025 -0.00009 0.00014 1.92138 A18 1.89658 -0.00013 -0.00037 0.00028 -0.00008 1.89649 A19 1.90930 -0.00013 -0.00078 0.00025 -0.00052 1.90878 A20 1.90644 -0.00012 0.00064 -0.00173 -0.00108 1.90535 A21 1.97183 0.00033 -0.00038 0.00015 -0.00026 1.97158 A22 1.86294 0.00007 -0.00002 0.00009 0.00006 1.86301 A23 1.90858 -0.00016 0.00015 0.00076 0.00092 1.90949 A24 1.90157 0.00000 0.00041 0.00048 0.00090 1.90247 A25 1.91024 -0.00022 0.00006 -0.00172 -0.00166 1.90858 A26 1.90101 0.00002 0.00035 0.00000 0.00035 1.90136 A27 1.97105 0.00025 -0.00033 0.00226 0.00194 1.97299 A28 1.86408 0.00004 -0.00003 -0.00112 -0.00115 1.86293 A29 1.90995 -0.00008 -0.00023 -0.00035 -0.00057 1.90938 A30 1.90443 -0.00002 0.00020 0.00074 0.00093 1.90536 A31 1.92191 0.00003 -0.00033 0.00171 0.00138 1.92328 A32 1.89648 0.00018 -0.00027 0.00037 0.00010 1.89658 A33 1.98339 -0.00037 0.00095 -0.00168 -0.00074 1.98265 A34 1.86276 -0.00007 0.00012 -0.00004 0.00008 1.86285 A35 1.89864 0.00025 -0.00020 0.00011 -0.00008 1.89856 A36 1.89670 0.00000 -0.00031 -0.00041 -0.00072 1.89598 A37 1.90026 0.00011 -0.00018 0.00120 0.00102 1.90128 A38 1.91271 0.00007 0.00031 -0.00058 -0.00026 1.91244 A39 2.00112 -0.00033 -0.00021 -0.00162 -0.00184 1.99928 A40 1.87092 -0.00007 -0.00020 -0.00068 -0.00088 1.87004 A41 1.87667 0.00022 -0.00017 0.00141 0.00124 1.87792 A42 1.89764 0.00001 0.00044 0.00035 0.00078 1.89843 A43 1.90547 0.00010 0.00011 0.00023 0.00034 1.90581 A44 1.89599 -0.00007 -0.00002 0.00131 0.00130 1.89728 A45 1.92510 0.00002 0.00085 -0.00119 -0.00036 1.92474 A46 1.87140 0.00002 -0.00030 -0.00022 -0.00052 1.87088 A47 1.92907 -0.00001 -0.00025 -0.00006 -0.00030 1.92877 A48 1.93561 -0.00006 -0.00042 0.00000 -0.00042 1.93519 A49 2.09292 0.00022 0.00051 -0.00011 0.00040 2.09332 A50 2.09129 -0.00021 -0.00062 -0.00003 -0.00065 2.09064 A51 2.08149 0.00000 0.00010 0.00030 0.00040 2.08189 A52 2.09554 0.00000 0.00000 -0.00013 -0.00013 2.09540 A53 2.09335 0.00005 0.00003 0.00046 0.00050 2.09385 A54 2.08928 -0.00004 -0.00001 -0.00045 -0.00046 2.08882 A55 2.09521 -0.00002 0.00006 -0.00042 -0.00035 2.09486 A56 2.09125 -0.00005 -0.00010 -0.00035 -0.00045 2.09080 A57 2.09014 0.00007 0.00015 0.00071 0.00086 2.09100 A58 2.09515 0.00002 0.00000 -0.00002 -0.00002 2.09513 A59 2.09157 -0.00005 -0.00003 -0.00039 -0.00042 2.09115 A60 2.09001 0.00004 0.00010 0.00032 0.00042 2.09043 A61 2.09558 0.00001 0.00012 0.00002 0.00013 2.09570 A62 2.08808 0.00004 0.00019 0.00036 0.00055 2.08863 A63 2.09429 -0.00003 -0.00023 -0.00029 -0.00051 2.09378 A64 2.08998 0.00006 0.00045 -0.00021 0.00022 2.09020 A65 2.09457 -0.00005 -0.00045 0.00034 -0.00010 2.09447 A66 2.08133 0.00001 -0.00004 0.00013 0.00010 2.08143 D1 -2.83067 0.00001 0.00374 0.00254 0.00627 -2.82440 D2 -0.80997 0.00003 0.00382 0.00277 0.00659 -0.80338 D3 1.30736 -0.00006 0.00427 0.00188 0.00615 1.31351 D4 -0.79539 -0.00001 0.00403 0.00206 0.00608 -0.78930 D5 1.22532 0.00001 0.00411 0.00229 0.00640 1.23172 D6 -2.94054 -0.00007 0.00456 0.00140 0.00596 -2.93458 D7 1.32959 0.00006 0.00401 0.00217 0.00616 1.33575 D8 -2.93289 0.00008 0.00409 0.00240 0.00648 -2.92641 D9 -0.81556 -0.00001 0.00454 0.00151 0.00603 -0.80953 D10 2.97321 -0.00007 -0.00475 -0.00708 -0.01183 2.96138 D11 -0.36861 0.00003 -0.00497 -0.00556 -0.01053 -0.37914 D12 0.90127 -0.00011 -0.00509 -0.00720 -0.01230 0.88897 D13 -2.44055 -0.00001 -0.00530 -0.00569 -0.01100 -2.45155 D14 -1.20102 -0.00017 -0.00498 -0.00705 -0.01203 -1.21305 D15 1.74035 -0.00008 -0.00520 -0.00553 -0.01074 1.72961 D16 -0.46703 0.00005 -0.00260 0.00243 -0.00018 -0.46721 D17 -2.48987 0.00008 -0.00284 0.00156 -0.00129 -2.49116 D18 1.68065 0.00019 -0.00208 0.00118 -0.00092 1.67973 D19 -2.60510 0.00002 -0.00224 0.00188 -0.00036 -2.60546 D20 1.65524 0.00006 -0.00247 0.00101 -0.00147 1.65378 D21 -0.45742 0.00017 -0.00171 0.00063 -0.00110 -0.45852 D22 1.63727 -0.00007 -0.00216 0.00168 -0.00049 1.63679 D23 -0.38557 -0.00004 -0.00240 0.00081 -0.00159 -0.38716 D24 -2.49824 0.00007 -0.00164 0.00043 -0.00122 -2.49946 D25 1.70527 -0.00009 -0.00529 -0.00316 -0.00845 1.69683 D26 -0.32803 -0.00003 -0.00519 -0.00242 -0.00761 -0.33564 D27 -2.44747 -0.00017 -0.00592 -0.00191 -0.00782 -2.45529 D28 -2.44163 -0.00007 -0.00472 -0.00465 -0.00937 -2.45100 D29 1.80825 -0.00001 -0.00462 -0.00391 -0.00854 1.79971 D30 -0.31118 -0.00015 -0.00535 -0.00340 -0.00875 -0.31993 D31 -0.40701 -0.00003 -0.00454 -0.00398 -0.00852 -0.41553 D32 -2.44032 0.00003 -0.00444 -0.00324 -0.00769 -2.44800 D33 1.72343 -0.00011 -0.00517 -0.00273 -0.00790 1.71554 D34 -1.41332 0.00008 -0.00030 0.00208 0.00178 -1.41154 D35 0.61881 0.00002 -0.00011 -0.00022 -0.00033 0.61848 D36 2.73752 0.00017 0.00018 0.00222 0.00238 2.73990 D37 0.71753 0.00002 -0.00145 0.00304 0.00159 0.71913 D38 2.74966 -0.00005 -0.00125 0.00075 -0.00051 2.74915 D39 -1.41481 0.00011 -0.00097 0.00318 0.00220 -1.41261 D40 2.74768 0.00001 -0.00116 0.00384 0.00269 2.75037 D41 -1.50338 -0.00005 -0.00096 0.00154 0.00058 -1.50280 D42 0.61534 0.00010 -0.00068 0.00398 0.00330 0.61863 D43 -0.33099 -0.00018 0.00411 0.00136 0.00547 -0.32552 D44 1.70349 -0.00015 0.00391 0.00249 0.00640 1.70989 D45 -2.46590 -0.00027 0.00394 0.00113 0.00506 -2.46083 D46 -2.46350 -0.00001 0.00442 0.00227 0.00669 -2.45681 D47 -0.42902 0.00002 0.00422 0.00339 0.00762 -0.42140 D48 1.68478 -0.00010 0.00425 0.00203 0.00628 1.69106 D49 1.78579 0.00000 0.00448 0.00338 0.00786 1.79365 D50 -2.46292 0.00003 0.00428 0.00451 0.00879 -2.45412 D51 -0.34912 -0.00008 0.00431 0.00315 0.00746 -0.34166 D52 -2.49897 -0.00002 -0.00165 0.00241 0.00076 -2.49822 D53 -0.45768 0.00000 -0.00181 0.00195 0.00013 -0.45755 D54 1.68157 -0.00016 -0.00115 0.00081 -0.00036 1.68121 D55 1.63650 0.00001 -0.00173 0.00128 -0.00045 1.63605 D56 -2.60539 0.00003 -0.00189 0.00081 -0.00107 -2.60647 D57 -0.46614 -0.00013 -0.00123 -0.00033 -0.00156 -0.46771 D58 -0.38530 -0.00004 -0.00160 0.00149 -0.00011 -0.38541 D59 1.65599 -0.00002 -0.00176 0.00102 -0.00074 1.65526 D60 -2.48794 -0.00018 -0.00110 -0.00012 -0.00123 -2.48917 D61 1.31973 0.00005 0.00188 -0.00749 -0.00562 1.31411 D62 -2.92804 0.00008 0.00157 -0.00690 -0.00533 -2.93337 D63 -0.80317 -0.00002 0.00158 -0.00681 -0.00524 -0.80840 D64 -0.79590 -0.00004 0.00237 -0.00900 -0.00663 -0.80253 D65 1.23951 0.00000 0.00207 -0.00840 -0.00634 1.23317 D66 -2.91880 -0.00011 0.00207 -0.00831 -0.00625 -2.92505 D67 -2.81608 -0.00008 0.00247 -0.00912 -0.00666 -2.82274 D68 -0.78067 -0.00004 0.00216 -0.00853 -0.00637 -0.78704 D69 1.34420 -0.00015 0.00216 -0.00843 -0.00627 1.33793 D70 1.71195 0.00022 0.00148 0.01003 0.01151 1.72345 D71 -1.22838 0.00017 0.00153 0.00910 0.01062 -1.21776 D72 -0.39690 0.00009 0.00095 0.01057 0.01152 -0.38539 D73 2.94596 0.00003 0.00099 0.00963 0.01063 2.95658 D74 -2.47000 0.00011 0.00175 0.01088 0.01263 -2.45737 D75 0.87286 0.00005 0.00179 0.00995 0.01174 0.88460 D76 -2.78898 -0.00011 -0.00077 0.00037 -0.00040 -2.78937 D77 0.24476 -0.00003 -0.00057 -0.00085 -0.00142 0.24335 D78 0.15248 -0.00007 -0.00090 0.00126 0.00037 0.15284 D79 -3.09697 0.00000 -0.00070 0.00005 -0.00065 -3.09762 D80 2.77816 0.00016 0.00104 -0.00038 0.00066 2.77881 D81 -0.24014 0.00008 -0.00002 0.00010 0.00008 -0.24005 D82 -0.16349 0.00008 0.00104 -0.00126 -0.00023 -0.16371 D83 3.10141 0.00000 -0.00002 -0.00078 -0.00080 3.10061 D84 0.01169 -0.00003 -0.00003 -0.00078 -0.00081 0.01088 D85 3.03110 0.00007 0.00058 -0.00158 -0.00101 3.03009 D86 -3.02230 -0.00011 -0.00024 0.00038 0.00014 -3.02216 D87 -0.00289 -0.00001 0.00038 -0.00043 -0.00005 -0.00294 D88 0.01031 0.00002 -0.00026 0.00082 0.00055 0.01086 D89 -3.02148 -0.00010 -0.00108 -0.00005 -0.00113 -3.02260 D90 3.02868 0.00009 0.00077 0.00026 0.00103 3.02971 D91 -0.00311 -0.00002 -0.00004 -0.00060 -0.00065 -0.00375 D92 2.77804 0.00022 0.00058 0.00186 0.00244 2.78048 D93 -0.16485 0.00013 0.00084 0.00034 0.00117 -0.16367 D94 -0.24147 0.00012 -0.00003 0.00272 0.00269 -0.23879 D95 3.09882 0.00003 0.00023 0.00119 0.00142 3.10025 D96 -2.78851 -0.00022 -0.00052 -0.00183 -0.00235 -2.79086 D97 0.15385 -0.00013 -0.00068 -0.00037 -0.00104 0.15280 D98 0.24288 -0.00010 0.00032 -0.00092 -0.00060 0.24228 D99 -3.09795 0.00000 0.00017 0.00054 0.00071 -3.09724 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.029328 0.001800 NO RMS Displacement 0.006253 0.001200 NO Predicted change in Energy=-1.401912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:42:06 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 -2.851085 -0.159486 0.567411 2 1 0 -3.142689 -0.098159 1.649932 3 1 0 -3.643606 -0.757645 0.043086 4 6 0 -2.828852 1.250335 -0.026768 5 1 0 -2.870211 1.171707 -1.144886 6 1 0 -3.765553 1.772760 0.303593 7 6 0 -1.626170 2.088506 0.379914 8 1 0 -1.253839 1.730159 1.376510 9 1 0 -1.959800 3.150497 0.521310 10 6 0 -0.495575 2.064608 -0.640285 11 1 0 -0.565493 2.972634 -1.293971 12 1 0 -0.622782 1.172268 -1.311133 13 6 0 0.880952 2.009124 0.001360 14 1 0 1.181849 3.039442 0.324862 15 1 0 0.824681 1.381263 0.931752 16 6 0 1.947939 1.437439 -0.924295 17 1 0 1.467911 0.862617 -1.760640 18 1 0 2.507357 2.288383 -1.396424 19 6 0 2.945953 0.532276 -0.217530 20 1 0 3.962935 0.691611 -0.665342 21 1 0 3.012589 0.819166 0.864827 22 6 0 2.627629 -0.961306 -0.312324 23 1 0 2.883985 -1.328791 -1.341908 24 1 0 3.283367 -1.515803 0.410777 25 6 0 1.204448 -1.199422 -0.019037 26 6 0 0.290424 -1.364275 -1.071389 27 6 0 0.722794 -1.022532 1.287093 28 6 0 -1.071968 -1.170660 -0.849557 29 1 0 0.647626 -1.541204 -2.070769 30 6 0 -0.638297 -0.816033 1.506704 31 1 0 1.416008 -0.933345 2.104991 32 6 0 -1.530638 -0.797709 0.423607 33 1 0 -1.757790 -1.196434 -1.678093 34 1 0 -0.987348 -0.571905 2.494782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122785 0.000000 3 H 1.122854 1.807704 0.000000 4 C 1.530078 2.174455 2.168108 0.000000 5 H 2.168963 3.081852 2.394121 1.121642 0.000000 6 H 2.153932 2.387661 2.546701 1.122263 1.805822 7 C 2.566912 2.948606 3.504865 1.521303 2.170985 8 H 2.603188 2.642964 3.698401 2.163350 3.046632 9 H 3.428192 3.636864 4.282228 2.160151 2.742383 10 C 3.457390 4.114592 4.282780 2.546296 2.586656 11 H 4.301028 4.973759 5.017717 3.113665 2.928701 12 H 3.204345 4.090455 3.831951 2.553905 2.253570 13 C 4.353318 4.831989 5.303619 3.786712 4.010782 14 H 5.153302 5.504724 6.146730 4.405708 4.697636 15 H 4.002237 4.294706 5.032916 3.779445 4.243650 16 C 5.273138 5.907555 6.084373 4.863979 4.830512 17 H 5.011810 5.814871 5.657409 4.649603 4.392493 18 H 6.209799 6.848276 7.013189 5.606123 5.498043 19 C 5.890697 6.399720 6.719680 5.822402 5.924240 20 H 6.976741 7.514927 7.775711 6.844583 6.866757 21 H 5.952217 6.272585 6.889595 5.924802 6.226602 22 C 5.606528 6.155652 6.284599 5.894581 5.955598 23 H 6.156606 6.840056 6.697302 6.404529 6.277108 24 H 6.284555 6.696224 6.978034 6.723257 6.892701 25 C 4.227616 4.784960 4.868537 4.718991 4.846920 26 C 3.742494 4.560143 4.133600 4.202059 4.052928 27 C 3.746385 3.990999 4.547875 4.416598 4.861984 28 C 2.489082 3.418419 2.753310 3.102393 2.967757 29 H 4.594575 5.503861 4.847372 4.904746 4.537877 30 C 2.491938 2.609183 3.343272 3.379340 3.995432 31 H 4.601205 4.656859 5.466444 5.227972 5.776212 32 C 1.473631 2.142884 2.147332 2.466309 2.851881 33 H 2.704227 3.768276 2.590617 3.140180 2.670184 34 H 2.712630 2.362986 3.619533 3.615233 4.453374 6 7 8 9 10 6 H 0.000000 7 C 2.163903 0.000000 8 H 2.731606 1.122607 0.000000 9 H 2.281732 1.122108 1.801973 0.000000 10 C 3.415968 1.523031 2.180432 2.161576 0.000000 11 H 3.772571 2.169933 3.024737 2.295860 1.121028 12 H 3.583984 2.169314 2.816541 3.009793 1.123606 13 C 4.662319 2.536783 2.554642 3.105310 1.519741 14 H 5.107027 2.965179 2.958507 3.149744 2.166925 15 H 4.649527 2.609864 2.154016 3.324452 2.163640 16 C 5.853558 3.859936 3.953577 4.504971 2.538654 17 H 5.698997 3.957034 4.242907 4.710721 2.560324 18 H 6.519611 4.503485 4.706100 4.937249 3.104742 19 C 6.845047 4.866528 4.649101 5.609579 3.790894 20 H 7.863666 5.855081 5.697585 6.521737 4.665197 21 H 6.867862 4.833679 4.392510 5.502523 4.015434 22 C 6.980490 5.279712 5.016168 6.216621 4.360977 23 H 7.519551 5.914735 5.819670 6.855498 4.840337 24 H 7.779037 6.090612 5.661727 7.019785 5.310790 25 C 5.799902 4.356837 4.071016 5.406129 3.732281 26 C 5.308720 4.207293 4.237036 5.289930 3.544134 27 C 5.378307 4.002394 3.390041 5.019651 3.837922 28 C 4.153177 3.527166 3.661038 4.619515 3.292869 29 H 6.008003 4.934652 5.118703 5.960671 4.044141 30 C 4.234271 3.268316 2.622772 4.295431 3.595556 31 H 6.116912 4.621939 3.840966 5.530090 4.492039 32 C 3.408307 2.888126 2.715651 3.972664 3.224296 33 H 4.095645 3.878601 4.260224 4.875857 3.647551 34 H 4.244665 3.458113 2.573140 4.323949 4.125735 11 12 13 14 15 11 H 0.000000 12 H 1.801359 0.000000 13 C 2.167588 2.164297 0.000000 14 H 2.382916 3.069122 1.121048 0.000000 15 H 3.069020 2.677566 1.123835 1.801511 0.000000 16 C 2.968303 2.613152 1.523851 2.171105 2.170201 17 H 2.967269 2.160772 2.182577 3.028154 2.816329 18 H 3.149778 3.324268 2.162632 2.298670 3.012418 19 C 4.409572 3.787007 2.548180 3.113219 2.557620 20 H 5.109296 4.655844 3.417448 3.771903 3.588170 21 H 4.701118 4.251518 2.589489 2.927934 2.259950 22 C 5.160963 4.014340 3.460163 4.301426 3.207176 23 H 5.513933 4.307395 4.118032 4.975625 4.093245 24 H 6.153532 5.044671 4.285363 5.017372 3.835303 25 C 4.707887 3.260858 3.224877 4.252851 2.776357 26 C 4.426163 2.706561 3.588778 4.704984 3.440346 27 C 4.927771 3.657663 3.296825 4.199554 2.432052 28 C 4.197726 2.429842 3.827398 4.917714 3.644537 29 H 4.738123 3.090941 4.117401 5.196803 4.193721 30 C 4.712014 3.448737 3.543401 4.424293 2.701663 31 H 5.544002 4.501130 3.656456 4.359670 2.661498 32 C 4.254065 2.777469 3.724563 4.700114 3.248640 33 H 4.353188 2.652103 4.478740 5.531360 4.486086 34 H 5.205417 4.202385 4.045913 4.738755 3.088913 16 17 18 19 20 16 C 0.000000 17 H 1.122640 0.000000 18 H 1.122479 1.801642 0.000000 19 C 1.521470 2.162157 2.160109 0.000000 20 H 2.164146 2.730214 2.280980 1.122576 0.000000 21 H 2.171797 3.046473 2.743559 1.121714 1.805781 22 C 2.567190 2.601780 3.427859 1.530066 2.154019 23 H 2.950019 2.642512 3.637138 2.175233 2.388285 24 H 3.505343 3.697000 4.282523 2.168697 2.548043 25 C 2.885361 2.711935 3.969830 2.463943 3.406313 26 C 3.258619 2.611626 4.285132 3.373101 4.228343 27 C 3.527417 3.660281 4.620399 3.102217 4.153168 28 C 3.990940 3.378649 5.007555 4.409437 5.371428 29 H 3.446380 2.558789 4.310346 3.607786 4.236977 30 C 4.204344 4.234326 5.287787 4.199734 5.306799 31 H 3.883316 4.262778 4.881647 3.143704 4.099032 32 C 4.348934 4.064346 5.398322 4.713786 5.795104 33 H 4.608462 3.827747 5.514958 5.219854 6.108770 34 H 4.933910 5.118082 5.961182 4.903744 6.007342 21 22 23 24 25 21 H 0.000000 22 C 2.168861 0.000000 23 H 3.082197 1.122857 0.000000 24 H 2.394069 1.122646 1.807314 0.000000 25 C 2.850489 1.472468 2.141860 2.146332 0.000000 26 C 3.990805 2.490199 2.607872 3.343274 1.403588 27 C 2.968724 2.488028 3.417044 2.750960 1.403302 28 C 4.856143 3.744258 3.989608 4.547143 2.423357 29 H 4.447710 2.710872 2.361707 3.620200 2.153246 30 C 4.051525 3.741156 4.558946 4.131609 2.422929 31 H 2.675513 2.704111 3.767286 2.587789 2.151058 32 C 4.842507 4.226056 4.784139 4.867286 2.799644 33 H 5.769367 4.599186 4.655814 5.466135 3.395192 34 H 4.537767 4.593424 5.502753 4.844898 3.393676 26 27 28 29 30 26 C 0.000000 27 C 2.422017 0.000000 28 C 1.393847 2.794349 0.000000 29 H 1.075945 3.398516 2.141416 0.000000 30 C 2.794576 1.394073 2.421941 3.870115 0.000000 31 H 3.397356 1.075852 3.869845 4.289158 2.142867 32 C 2.423278 2.423656 1.403716 3.394043 1.403463 33 H 2.142765 3.869866 1.075866 2.461521 3.397190 34 H 3.870159 2.141533 3.398570 4.945396 1.075980 31 32 33 34 31 H 0.000000 32 C 3.395316 0.000000 33 H 4.945092 2.151214 0.000000 34 H 2.461442 2.153119 4.289115 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1022118 0.6419326 0.4985618 Leave Link 202 at Fri May 8 10:42:07 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 Fri May 8 10:42:07 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= 444.767919790 ECS= 5.717016224 EG= 0.599074218 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.084010231 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.0920394739 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:42:07 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:42:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:42:07 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 Fri May 8 10:42:08 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.139137030072334E-01 DIIS: error= 8.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.139137030072334E-01 IErMin= 1 ErrMin= 8.50D-04 ErrMax= 8.50D-04 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 3.61D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.63D-04 MaxDP=1.87D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.140595432482087E-01 Delta-E= -0.000145840241 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.140595432482087E-01 IErMin= 2 ErrMin= 3.91D-04 ErrMax= 3.91D-04 EMaxC= 1.00D-01 BMatC= 6.61D-06 BMatP= 3.61D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: -0.648D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.645D+00 0.165D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=1.47D-03 DE=-1.46D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.140986462450883E-01 Delta-E= -0.000039102997 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.140986462450883E-01 IErMin= 3 ErrMin= 5.58D-05 ErrMax= 5.58D-05 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 6.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D+00-0.679D+00 0.145D+01 Coeff: 0.226D+00-0.679D+00 0.145D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=3.14D-04 DE=-3.91D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.140999730165277E-01 Delta-E= -0.000001326771 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.140999730165277E-01 IErMin= 4 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 9.26D-09 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-01 0.267D+00-0.671D+00 0.149D+01 Coeff: -0.866D-01 0.267D+00-0.671D+00 0.149D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=1.08D-04 DE=-1.33D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.141000545205543E-01 Delta-E= -0.000000081504 Rises=F Damp=F DIIS: error= 6.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.141000545205543E-01 IErMin= 5 ErrMin= 6.64D-06 ErrMax= 6.64D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 9.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-01-0.102D+00 0.264D+00-0.816D+00 0.162D+01 Coeff: 0.328D-01-0.102D+00 0.264D+00-0.816D+00 0.162D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=6.70D-05 DE=-8.15D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.141000726856646E-01 Delta-E= -0.000000018165 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.141000726856646E-01 IErMin= 6 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02 0.122D-01-0.340D-01 0.198D+00-0.916D+00 0.174D+01 Coeff: -0.389D-02 0.122D-01-0.340D-01 0.198D+00-0.916D+00 0.174D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=4.27D-05 DE=-1.82D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.141000776843612E-01 Delta-E= -0.000000004999 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.141000776843612E-01 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 3.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.369D-02 0.867D-02-0.163D-01 0.990D-01-0.616D+00 Coeff-Com: 0.153D+01 Coeff: 0.122D-02-0.369D-02 0.867D-02-0.163D-01 0.990D-01-0.616D+00 Coeff: 0.153D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=8.96D-07 MaxDP=1.87D-05 DE=-5.00D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.141000783925165E-01 Delta-E= -0.000000000708 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.141000783925165E-01 IErMin= 8 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 5.88D-12 BMatP= 5.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-04 0.199D-03-0.394D-03-0.211D-02 0.277D-01-0.292D-01 Coeff-Com: -0.230D+00 0.123D+01 Coeff: -0.826D-04 0.199D-03-0.394D-03-0.211D-02 0.277D-01-0.292D-01 Coeff: -0.230D+00 0.123D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=3.29D-06 DE=-7.08D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.141000784293510E-01 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.141000784293510E-01 IErMin= 9 ErrMin= 4.05D-08 ErrMax= 4.05D-08 EMaxC= 1.00D-01 BMatC= 3.20D-13 BMatP= 5.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-04 0.104D-03-0.291D-03 0.986D-03-0.700D-02 0.145D-01 Coeff-Com: 0.220D-01-0.299D+00 0.127D+01 Coeff: -0.290D-04 0.104D-03-0.291D-03 0.986D-03-0.700D-02 0.145D-01 Coeff: 0.220D-01-0.299D+00 0.127D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=3.50D-07 DE=-3.68D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.141000784286689E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin=-0.141000784293510E-01 IErMin=10 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 3.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04-0.654D-04 0.181D-03-0.612D-03 0.270D-02-0.447D-02 Coeff-Com: -0.635D-02 0.831D-01-0.446D+00 0.137D+01 Coeff: 0.195D-04-0.654D-04 0.181D-03-0.612D-03 0.270D-02-0.447D-02 Coeff: -0.635D-02 0.831D-01-0.446D+00 0.137D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=5.37D-08 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=5.44D-09 MaxDP=5.37D-08 DE= 6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.141000784287E-01 A.U. after 11 cycles Convg = 0.5436D-08 -V/T = 0.9999 KE=-1.241975524843D+02 PE=-8.784981745618D+02 EE= 4.755895874937D+02 Leave Link 502 at Fri May 8 10:42:08 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 Fri May 8 10:42:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:42:08 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 Fri May 8 10:42:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.81010443D-02 2.39693929D-01-4.08476372D-02 Cartesian Forces: Max 0.017365235 RMS 0.005634132 Leave Link 716 at Fri May 8 10:42:09 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 Fri May 8 10:42:09 2009, MaxMem= 157286400 cpu: 0.0 (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 203.2973550140 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:42:09 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 6.302D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:42:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:42:09 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= -231.077421881118 Leave Link 401 at Fri May 8 10:42:10 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:42:12 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000021 CU -0.000009 UV -0.000020 TOTAL -230.766265 ITN= 1 MaxIt= 64 E= -230.7662145803 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7662804786 DE=-6.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7662893692 DE=-8.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7662911974 DE=-1.83D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7662916576 DE=-4.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7662917873 DE=-1.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7662918272 DE=-3.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7662918405 DE=-1.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7662918455 DE=-4.94D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7662918475 ( 1) 0.9366539 ( 3)-0.1585396 ( 31)-0.1485926 ( 17) 0.1393250 ( 13)-0.1170434 ( 36) 0.1136805 ( 64) 0.1127548 ( 60)-0.0422290 ( 29)-0.0413786 ( 101)-0.0399291 ( 67) 0.0343560 ( 69)-0.0343397 ( 42)-0.0342980 ( 40)-0.0331272 ( 11)-0.0322913 ( 14)-0.0316610 ( 78)-0.0315995 ( 105)-0.0272341 ( 142)-0.0263750 ( 135) 0.0148659 ( 171) 0.0145572 ( 57)-0.0140028 ( 53)-0.0137513 ( 160) 0.0127388 ( 50)-0.0115347 ( 51)-0.0112678 ( 91) 0.0111578 ( 84) 0.0108783 ( 145) 0.0106637 ( 116) 0.0103082 ( 163)-0.0100842 ( 98) 0.0095801 ( 133) 0.0088597 ( 110) 0.0078720 ( 131)-0.0077453 ( 122)-0.0071882 ( 146) 0.0071361 ( 55)-0.0068968 ( 46)-0.0067324 ( 126)-0.0064592 ( 93) 0.0064446 ( 82) 0.0059882 ( 121)-0.0059628 ( 175)-0.0050567 ( 128)-0.0041850 ( 119)-0.0038382 ( 158) 0.0017845 ( 162) 0.0017521 ( 70) 0.0005245 ( 71) 0.0005016 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195764D+01 2 0.604522D-06 0.189716D+01 3 -0.422905D-07 0.106386D-07 0.189081D+01 4 0.440076D-08 0.166086D-06 0.535167D-08 0.110531D+00 5 -0.101605D-06 0.140222D-06 -0.788081D-06 0.108280D-07 0.104003D+00 6 0.577603D-07 -0.644376D-07 0.468690D-06 -0.714707D-07 -0.775143D-06 6 6 0.398561D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:42:30 2009, MaxMem= 157286400 cpu: 18.0 (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 Fri May 8 10:42:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434794 TIMES. Leave Link 702 at Fri May 8 10:42:33 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= 877479 KCalc= 0 KAssym= 607380 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:42:41 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.15706856D-02 1.80652715D-01-3.07098554D-02 Cartesian Forces: Max 0.015177155 RMS 0.003409856 Leave Link 716 at Fri May 8 10:42:41 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:42:41 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= 85.976372911 ECS= 2.332410993 EG= 0.203218278 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.512002183 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 119.7964240179 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:42:41 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 Fri May 8 10:42:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:42:42 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. Leave Link 401 at Fri May 8 10:42:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.464001871990405E-01 DIIS: error= 8.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.464001871990405E-01 IErMin= 1 ErrMin= 8.51D-04 ErrMax= 8.51D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.13D-04 MaxDP=1.91D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.463195758831461E-01 Delta-E= -0.000080611316 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.463195758831461E-01 IErMin= 2 ErrMin= 3.98D-04 ErrMax= 3.98D-04 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: -0.761D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.758D+00 0.176D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.74D-04 MaxDP=1.60D-03 DE=-8.06D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.462944605960587E-01 Delta-E= -0.000025115287 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.462944605960587E-01 IErMin= 3 ErrMin= 3.98D-05 ErrMax= 3.98D-05 EMaxC= 1.00D-01 BMatC= 8.80D-08 BMatP= 3.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D+00-0.743D+00 0.146D+01 Coeff: 0.281D+00-0.743D+00 0.146D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.71D-05 MaxDP=2.58D-04 DE=-2.51D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.462938138072957E-01 Delta-E= -0.000000646789 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.462938138072957E-01 IErMin= 4 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 8.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D+00 0.417D+00-0.893D+00 0.163D+01 Coeff: -0.156D+00 0.417D+00-0.893D+00 0.163D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.03D-04 DE=-6.47D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.462937629091300E-01 Delta-E= -0.000000050898 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.462937629091300E-01 IErMin= 5 ErrMin= 5.64D-06 ErrMax= 5.64D-06 EMaxC= 1.00D-01 BMatC= 8.52D-10 BMatP= 4.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D+00-0.280D+00 0.606D+00-0.136D+01 0.192D+01 Coeff: 0.105D+00-0.280D+00 0.606D+00-0.136D+01 0.192D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=8.10D-06 MaxDP=6.76D-05 DE=-5.09D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.462937495990587E-01 Delta-E= -0.000000013310 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.462937495990587E-01 IErMin= 6 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 8.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-01 0.915D-01-0.196D+00 0.503D+00-0.117D+01 0.181D+01 Coeff: -0.344D-01 0.915D-01-0.196D+00 0.503D+00-0.117D+01 0.181D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=3.41D-05 DE=-1.33D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.462937474386109E-01 Delta-E= -0.000000002160 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.462937474386109E-01 IErMin= 7 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-02-0.555D-02 0.118D-01-0.441D-01 0.205D+00-0.584D+00 Coeff-Com: 0.142D+01 Coeff: 0.211D-02-0.555D-02 0.118D-01-0.441D-01 0.205D+00-0.584D+00 Coeff: 0.142D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=5.73D-06 DE=-2.16D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.462937473653540E-01 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.462937473653540E-01 IErMin= 8 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 3.25D-13 BMatP= 7.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-03-0.205D-02 0.442D-02-0.567D-02-0.213D-01 0.114D+00 Coeff-Com: -0.429D+00 0.134D+01 Coeff: 0.768D-03-0.205D-02 0.442D-02-0.567D-02-0.213D-01 0.114D+00 Coeff: -0.429D+00 0.134D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=7.99D-08 MaxDP=4.90D-07 DE=-7.33D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.462937473633644E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.462937473633644E-01 IErMin= 9 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 1.89D-14 BMatP= 3.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-03 0.137D-02-0.296D-02 0.548D-02-0.883D-03-0.244D-01 Coeff-Com: 0.124D+00-0.544D+00 0.144D+01 Coeff: -0.512D-03 0.137D-02-0.296D-02 0.548D-02-0.883D-03-0.244D-01 Coeff: 0.124D+00-0.544D+00 0.144D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.04D-07 DE=-1.99D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.462937473634213E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.99D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.462937473633644E-01 IErMin=10 ErrMin= 2.99D-09 ErrMax= 2.99D-09 EMaxC= 1.00D-01 BMatC= 9.40D-16 BMatP= 1.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.635D-03 0.137D-02-0.275D-02 0.202D-02 0.618D-02 Coeff-Com: -0.420D-01 0.201D+00-0.674D+00 0.151D+01 Coeff: 0.238D-03-0.635D-03 0.137D-02-0.275D-02 0.202D-02 0.618D-02 Coeff: -0.420D-01 0.201D+00-0.674D+00 0.151D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=3.45D-08 DE= 5.68D-14 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=4.89D-09 MaxDP=3.45D-08 DE= 5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.462937473634E-01 A.U. after 11 cycles Convg = 0.4889D-08 -V/T = 1.0009 KE=-4.958834106329D+01 PE=-1.690937552058D+02 EE= 9.893196599856D+01 Leave Link 502 at Fri May 8 10:42:42 2009, MaxMem= 157286400 cpu: 0.0 (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 Fri May 8 10:42:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:42:43 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 Fri May 8 10:42:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.44371705D-02 2.09083224D-01-3.54250626D-02 Cartesian Forces: Max 0.033600585 RMS 0.008083390 Leave Link 716 at Fri May 8 10:42:43 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.046293747363 ONIOM: gridpoint 2 method: high system: model energy: -230.766291847517 ONIOM: gridpoint 3 method: low system: real energy: -0.014100078429 ONIOM: extrapolated energy = -230.826685673309 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.52345594D-02 2.11263420D-01-3.61324300D-02 ONIOM: Dipole moment (Debye): X= 0.0641 Y= 0.5370 Z= -0.0918 Tot= 0.5485 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:42:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.52345594D-02 2.11263420D-01-3.61324300D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645281 -0.000325117 -0.000121575 2 1 0.000085444 -0.000051170 0.000035074 3 1 0.000082329 -0.000021892 0.000029511 4 6 -0.000152178 -0.000006799 0.000033934 5 1 -0.000049285 -0.000093912 -0.000074463 6 1 -0.000029104 -0.000004101 -0.000021467 7 6 0.000122205 -0.000109971 -0.000000556 8 1 -0.000097932 -0.000045436 0.000079907 9 1 -0.000002211 0.000098108 0.000096419 10 6 -0.000009114 0.000049906 -0.000080469 11 1 0.000048726 0.000051151 -0.000081717 12 1 0.000109107 -0.000057409 -0.000013453 13 6 0.000564576 -0.000308861 -0.000265461 14 1 0.000096879 0.000018922 -0.000004230 15 1 0.000079114 -0.000033502 -0.000115818 16 6 -0.000243070 0.000239024 0.000173798 17 1 -0.000205041 0.000083019 0.000058480 18 1 -0.000150425 -0.000030719 0.000049474 19 6 0.000457737 0.000216231 0.000036802 20 1 -0.000143138 -0.000007212 0.000075510 21 1 -0.000073324 -0.000041722 0.000026150 22 6 0.000051120 -0.000012382 -0.000043244 23 1 -0.000013774 0.000054523 -0.000027511 24 1 0.000070613 0.000003516 0.000072887 25 6 -0.000084908 -0.000104731 -0.000069296 26 6 -0.000162841 -0.000003960 0.000001328 27 6 -0.000185817 0.000062849 0.000071279 28 6 -0.000116851 0.000046924 0.000100233 29 1 -0.000001318 -0.000041855 -0.000012232 30 6 -0.000034456 0.000065460 0.000110668 31 1 0.000011180 0.000003918 0.000007706 32 6 -0.000665208 0.000318914 -0.000103092 33 1 -0.000002572 0.000006350 -0.000020133 34 1 -0.000001745 -0.000018064 -0.000004443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665208 RMS 0.000154782 Leave Link 716 at Fri May 8 10:42:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000993101 RMS 0.000121526 Search for a local minimum. Step number 24 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12153D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 23 24 DE= -1.27D-05 DEPred=-1.40D-05 R= 9.09D-01 SS= 1.41D+00 RLast= 5.88D-02 DXNew= 2.5227D+00 1.7651D-01 Trust test= 9.09D-01 RLast= 5.88D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00135 0.00312 0.00434 0.00505 0.00955 Eigenvalues --- 0.01239 0.01645 0.01796 0.01959 0.02037 Eigenvalues --- 0.02069 0.02188 0.02452 0.02590 0.02770 Eigenvalues --- 0.03095 0.03393 0.03570 0.03798 0.04073 Eigenvalues --- 0.04328 0.04649 0.04738 0.04818 0.04880 Eigenvalues --- 0.04977 0.05038 0.05374 0.06000 0.06313 Eigenvalues --- 0.06851 0.07986 0.08296 0.08442 0.08597 Eigenvalues --- 0.08642 0.08799 0.08943 0.09076 0.09155 Eigenvalues --- 0.09629 0.11309 0.11925 0.12422 0.12765 Eigenvalues --- 0.13180 0.13403 0.13945 0.15734 0.15848 Eigenvalues --- 0.15878 0.15901 0.17002 0.20311 0.20749 Eigenvalues --- 0.22493 0.22692 0.23248 0.23296 0.23822 Eigenvalues --- 0.24326 0.27612 0.28189 0.29194 0.30245 Eigenvalues --- 0.31417 0.33834 0.35938 0.36308 0.36665 Eigenvalues --- 0.37013 0.37149 0.37178 0.37217 0.37222 Eigenvalues --- 0.37225 0.37230 0.37231 0.37242 0.37251 Eigenvalues --- 0.37258 0.37280 0.37362 0.37545 0.37788 Eigenvalues --- 0.38689 0.40445 0.41189 0.42388 0.44596 Eigenvalues --- 0.45282 0.47207 0.48918 0.53896 0.58636 Eigenvalues --- 0.609511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-4.56335774D-06. DIIS coeffs: 0.81184 0.33657 -0.10285 -0.04556 Iteration 1 RMS(Cart)= 0.00262618 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12176 0.00001 -0.00004 -0.00001 -0.00005 2.12171 R2 2.12189 -0.00006 0.00000 -0.00005 -0.00005 2.12183 R3 2.89143 -0.00003 0.00010 0.00013 0.00023 2.89166 R4 2.78476 -0.00099 -0.00042 -0.00091 -0.00132 2.78344 R5 2.11960 0.00008 -0.00013 0.00035 0.00022 2.11981 R6 2.12077 0.00002 0.00002 0.00004 0.00007 2.12084 R7 2.87485 0.00028 0.00017 0.00067 0.00083 2.87568 R8 2.12142 0.00005 -0.00003 0.00009 0.00006 2.12148 R9 2.12048 0.00011 -0.00013 0.00039 0.00026 2.12074 R10 2.87811 0.00030 0.00022 0.00011 0.00032 2.87844 R11 2.11844 0.00009 -0.00013 0.00036 0.00023 2.11867 R12 2.12331 0.00004 0.00016 -0.00024 -0.00009 2.12322 R13 2.87189 0.00013 0.00030 0.00007 0.00037 2.87227 R14 2.11847 0.00004 0.00013 0.00006 0.00019 2.11866 R15 2.12374 -0.00008 0.00000 -0.00015 -0.00015 2.12359 R16 2.87966 -0.00083 -0.00031 -0.00102 -0.00134 2.87832 R17 2.12148 0.00000 -0.00025 0.00012 -0.00013 2.12135 R18 2.12118 -0.00012 0.00014 -0.00033 -0.00019 2.12099 R19 2.87516 0.00000 0.00013 -0.00004 0.00010 2.87526 R20 2.12136 -0.00016 0.00010 -0.00039 -0.00029 2.12107 R21 2.11973 0.00001 0.00008 -0.00011 -0.00003 2.11970 R22 2.89140 0.00011 -0.00004 -0.00006 -0.00010 2.89130 R23 2.12189 0.00000 -0.00008 0.00014 0.00006 2.12195 R24 2.12149 0.00009 -0.00007 0.00029 0.00022 2.12171 R25 2.78256 0.00037 -0.00004 0.00020 0.00017 2.78273 R26 2.65240 0.00014 -0.00001 -0.00011 -0.00012 2.65227 R27 2.65186 0.00016 -0.00017 0.00062 0.00045 2.65231 R28 2.63399 -0.00001 0.00018 0.00010 0.00028 2.63427 R29 2.03324 0.00002 -0.00004 0.00006 0.00002 2.03326 R30 2.63442 -0.00005 0.00000 -0.00041 -0.00040 2.63401 R31 2.03307 0.00001 -0.00005 0.00009 0.00004 2.03310 R32 2.65264 -0.00017 0.00010 -0.00043 -0.00033 2.65231 R33 2.03309 0.00002 -0.00002 0.00003 0.00000 2.03309 R34 2.65216 -0.00001 -0.00013 0.00045 0.00032 2.65248 R35 2.03331 -0.00001 0.00004 -0.00003 0.00001 2.03331 A1 1.87130 0.00000 0.00021 -0.00004 0.00016 1.87146 A2 1.90483 0.00007 0.00000 0.00032 0.00033 1.90516 A3 1.92886 -0.00005 -0.00015 -0.00033 -0.00047 1.92839 A4 1.89628 0.00006 0.00001 0.00052 0.00054 1.89682 A5 1.93495 -0.00002 -0.00004 0.00015 0.00010 1.93505 A6 1.92638 -0.00006 -0.00001 -0.00059 -0.00062 1.92576 A7 1.89862 -0.00003 -0.00018 -0.00056 -0.00074 1.89788 A8 1.87809 0.00001 0.00000 0.00042 0.00043 1.87852 A9 1.99910 -0.00008 0.00046 -0.00098 -0.00054 1.99856 A10 1.87057 -0.00002 0.00005 -0.00015 -0.00010 1.87047 A11 1.91162 0.00010 -0.00042 0.00088 0.00047 1.91209 A12 1.90147 0.00003 0.00008 0.00042 0.00050 1.90197 A13 1.90038 -0.00015 0.00031 -0.00099 -0.00068 1.89970 A14 1.89660 -0.00006 -0.00039 0.00045 0.00005 1.89665 A15 1.98138 0.00024 0.00017 0.00076 0.00093 1.98231 A16 1.86383 0.00001 0.00002 -0.00063 -0.00061 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-2.79040 D97 0.15280 -0.00001 -0.00018 0.00023 0.00006 0.15286 D98 0.24228 0.00001 0.00035 0.00056 0.00090 0.24318 D99 -3.09724 0.00001 0.00002 0.00048 0.00050 -3.09674 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.011358 0.001800 NO RMS Displacement 0.002626 0.001200 NO Predicted change in Energy=-4.560433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:42:44 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 -2.852725 -0.160692 0.565917 2 1 0 -3.145031 -0.101731 1.648352 3 1 0 -3.644567 -0.758038 0.039705 4 6 0 -2.829280 1.250411 -0.025478 5 1 0 -2.872286 1.173274 -1.143753 6 1 0 -3.764824 1.773806 0.306740 7 6 0 -1.623998 2.085505 0.381484 8 1 0 -1.251987 1.724148 1.377149 9 1 0 -1.955355 3.147921 0.526105 10 6 0 -0.493982 2.062443 -0.639631 11 1 0 -0.566181 2.969361 -1.294815 12 1 0 -0.619413 1.168817 -1.309022 13 6 0 0.883373 2.010452 0.000997 14 1 0 1.183850 3.041874 0.321707 15 1 0 0.829688 1.384367 0.932641 16 6 0 1.948942 1.438348 -0.924868 17 1 0 1.467047 0.863427 -1.759978 18 1 0 2.507693 2.288990 -1.398094 19 6 0 2.947110 0.533287 -0.218076 20 1 0 3.963871 0.691479 -0.666414 21 1 0 3.014249 0.820707 0.864091 22 6 0 2.626704 -0.959887 -0.311377 23 1 0 2.883755 -1.328484 -1.340425 24 1 0 3.281332 -1.514210 0.413042 25 6 0 1.203108 -1.197598 -0.019339 26 6 0 0.289401 -1.364247 -1.071596 27 6 0 0.720769 -1.019573 1.286643 28 6 0 -1.073315 -1.171241 -0.850291 29 1 0 0.646805 -1.542485 -2.070684 30 6 0 -0.640380 -0.814481 1.505855 31 1 0 1.413818 -0.929367 2.104596 32 6 0 -1.532552 -0.797924 0.422370 33 1 0 -1.758759 -1.198126 -1.679106 34 1 0 -0.990129 -0.570448 2.493713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122758 0.000000 3 H 1.122825 1.807768 0.000000 4 C 1.530199 2.174786 2.168596 0.000000 5 H 2.168598 3.081538 2.393106 1.121757 0.000000 6 H 2.154387 2.387825 2.548727 1.122299 1.805877 7 C 2.566941 2.949999 3.505032 1.521744 2.171805 8 H 2.602514 2.644050 3.697897 2.163248 3.046929 9 H 3.428379 3.637995 4.283286 2.160679 2.743796 10 C 3.458229 4.116622 4.282849 2.547586 2.588647 11 H 4.299748 4.974364 5.015068 3.112494 2.926921 12 H 3.204789 4.091345 3.831891 2.556884 2.258932 13 C 4.357916 4.837679 5.307380 3.789743 4.014511 14 H 5.158489 5.511937 6.150811 4.408525 4.700158 15 H 4.010220 4.303385 5.040456 3.784704 4.249775 16 C 5.275924 5.911164 6.086202 4.865760 4.833468 17 H 5.011889 5.815454 5.656554 4.649373 4.393808 18 H 6.212275 6.851983 7.014410 5.607673 5.500336 19 C 5.893585 6.403201 6.721918 5.823920 5.927212 20 H 6.979313 7.518232 7.777405 6.846174 6.869718 21 H 5.955958 6.277156 6.892887 5.926450 6.229530 22 C 5.606469 6.155477 6.284333 5.893633 5.956687 23 H 6.156710 6.839881 6.696951 6.404572 6.279290 24 H 6.283473 6.694716 6.977051 6.721235 6.892982 25 C 4.226994 4.784185 4.867920 4.717301 4.847079 26 C 3.742052 4.559319 4.132625 4.202020 4.054688 27 C 3.745261 3.989697 4.547463 4.413313 4.860602 28 C 2.488604 3.417467 2.752120 3.102922 2.969708 29 H 4.594314 5.503183 4.846129 4.905741 4.540766 30 C 2.491062 2.607986 3.343340 3.376394 3.994120 31 H 4.600193 4.655775 5.466296 5.224225 5.774388 32 C 1.472931 2.141917 2.146772 2.465308 2.851885 33 H 2.704286 3.767733 2.589259 3.142584 2.673964 34 H 2.711745 2.361765 3.619860 3.611693 4.451319 6 7 8 9 10 6 H 0.000000 7 C 2.164689 0.000000 8 H 2.731775 1.122640 0.000000 9 H 2.282650 1.122248 1.801702 0.000000 10 C 3.417212 1.523202 2.180922 2.161669 0.000000 11 H 3.771690 2.170289 3.026595 2.297267 1.121150 12 H 3.587522 2.169636 2.814971 3.011525 1.123559 13 C 4.664249 2.537187 2.556468 3.102894 1.519939 14 H 5.108581 2.966855 2.963725 3.147639 2.167620 15 H 4.653275 2.610737 2.155554 3.321425 2.164239 16 C 5.854615 3.858921 3.953089 4.502388 2.537466 17 H 5.698473 3.953972 4.239759 4.707220 2.557040 18 H 6.520456 4.503241 4.707039 4.935494 3.104294 19 C 6.845757 4.864554 4.647076 5.605736 3.789083 20 H 7.864553 5.853689 5.696291 6.518699 4.663980 21 H 6.868397 4.831766 4.390924 5.497920 4.013824 22 C 6.979025 5.274746 5.009931 6.210533 4.356709 23 H 7.519373 5.911018 5.814476 6.851213 4.837211 24 H 7.776289 6.084506 5.653976 7.012213 5.305993 25 C 5.797924 4.351087 4.063776 5.399716 3.727297 26 C 5.308855 4.203966 4.232070 5.286893 3.541538 27 C 5.374359 3.994842 3.380528 5.010795 3.832099 28 C 4.154064 3.525183 3.657416 4.618183 3.291917 29 H 6.009360 4.932747 5.115062 5.959401 4.042872 30 C 4.230752 3.262152 2.614434 4.288321 3.591829 31 H 6.112100 4.613773 3.831036 5.519714 4.485690 32 C 3.407375 2.885168 2.711303 3.969788 3.223069 33 H 4.098813 3.878972 4.258779 4.877471 3.648490 34 H 4.239966 3.452157 2.565240 4.316180 4.122636 11 12 13 14 15 11 H 0.000000 12 H 1.801387 0.000000 13 C 2.167912 2.163993 0.000000 14 H 2.383487 3.069101 1.121149 0.000000 15 H 3.069563 2.677949 1.123755 1.801666 0.000000 16 C 2.967609 2.610875 1.523143 2.170395 2.169328 17 H 2.964009 2.156372 2.181140 3.026425 2.815635 18 H 3.149964 3.322877 2.161817 2.297196 3.011041 19 C 4.408746 3.783405 2.547355 3.113433 2.555770 20 H 5.109305 4.652664 3.416810 3.772168 3.586107 21 H 4.700752 4.248189 2.588640 2.928844 2.257148 22 C 5.157582 4.007986 3.458279 4.300781 3.205054 23 H 5.511407 4.302288 4.116968 4.975177 4.092136 24 H 6.150003 5.037852 4.282899 5.016540 3.831747 25 C 4.703272 3.253427 3.224008 4.253211 2.777094 26 C 4.422896 2.701616 3.590522 4.706935 3.444380 27 C 4.922576 3.650016 3.295508 4.200107 2.432305 28 C 4.195160 2.427412 3.830990 4.921251 3.651219 29 H 4.736039 3.087814 4.119610 5.198876 4.197603 30 C 4.708154 3.443464 3.544950 4.427358 2.706401 31 H 5.538634 4.493239 3.653634 4.359167 2.658581 32 C 4.251473 2.774817 3.728434 4.704574 3.256217 33 H 4.351766 2.652826 4.483144 5.535323 4.493389 34 H 5.202203 4.198008 4.047801 4.742644 3.093539 16 17 18 19 20 16 C 0.000000 17 H 1.122571 0.000000 18 H 1.122381 1.801704 0.000000 19 C 1.521523 2.162648 2.160561 0.000000 20 H 2.164382 2.731223 2.282071 1.122423 0.000000 21 H 2.171805 3.046540 2.744073 1.121697 1.805804 22 C 2.566566 2.601485 3.427874 1.530011 2.154316 23 H 2.949901 2.643400 3.637426 2.174827 2.387717 24 H 3.504691 3.696864 4.282880 2.168469 2.548755 25 C 2.885214 2.710592 3.969786 2.465158 3.407217 26 C 3.260390 2.612136 4.286439 3.375285 4.229883 27 C 3.527118 3.658486 4.620335 3.103570 4.154496 28 C 3.993689 3.379473 5.009681 4.412361 5.373712 29 H 3.448742 2.560810 4.312249 3.610041 4.238573 30 C 4.205739 4.233473 5.289123 4.202202 5.309030 31 H 3.882021 4.260503 4.880904 3.144066 4.099806 32 C 4.351638 4.064519 5.400620 4.716955 5.797795 33 H 4.611606 3.829146 5.517386 5.222797 6.111026 34 H 4.935595 5.117382 5.962995 4.906515 6.010073 21 22 23 24 25 21 H 0.000000 22 C 2.168509 0.000000 23 H 3.081548 1.122888 0.000000 24 H 2.393035 1.122762 1.807541 0.000000 25 C 2.852058 1.472555 2.141722 2.146208 0.000000 26 C 3.993207 2.490868 2.608490 3.343394 1.403522 27 C 2.970729 2.487935 3.416931 2.750332 1.403543 28 C 4.859542 3.745029 3.990409 4.547151 2.423484 29 H 4.449986 2.711933 2.362842 3.620832 2.153239 30 C 4.054876 3.741299 4.559061 4.130822 2.423106 31 H 2.676377 2.703508 3.766720 2.586698 2.151151 32 C 4.846492 4.226586 4.784632 4.866891 2.799764 33 H 5.772793 4.599970 4.656676 5.466214 3.395214 34 H 4.541589 4.593657 5.502928 4.844095 3.393971 26 27 28 29 30 26 C 0.000000 27 C 2.422017 0.000000 28 C 1.393996 2.794321 0.000000 29 H 1.075957 3.398610 2.141493 0.000000 30 C 2.794636 1.393860 2.422011 3.870203 0.000000 31 H 3.397297 1.075872 3.869844 4.289195 2.142760 32 C 2.423256 2.423541 1.403542 3.394007 1.403633 33 H 2.142808 3.869833 1.075867 2.461433 3.397342 34 H 3.870238 2.141473 3.398564 4.945516 1.075983 31 32 33 34 31 H 0.000000 32 C 3.395329 0.000000 33 H 4.945086 2.151170 0.000000 34 H 2.461544 2.153238 4.289195 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1027858 0.6418829 0.4986510 Leave Link 202 at Fri May 8 10:42:44 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 Fri May 8 10:42:44 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= 444.797345192 ECS= 5.717230164 EG= 0.599018236 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.113593591 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.1216228343 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:42:44 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:42:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:42:44 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 Fri May 8 10:42:45 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.140654344789937E-01 DIIS: error= 2.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.140654344789937E-01 IErMin= 1 ErrMin= 2.38D-04 ErrMax= 2.38D-04 EMaxC= 1.00D-01 BMatC= 5.41D-06 BMatP= 5.41D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.85D-05 MaxDP=6.35D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.140854243585409E-01 Delta-E= -0.000019989880 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.140854243585409E-01 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 8.77D-07 BMatP= 5.41D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.590D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.589D+00 0.159D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.12D-05 MaxDP=4.71D-04 DE=-2.00D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.140899996561075E-01 Delta-E= -0.000004575298 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.140899996561075E-01 IErMin= 3 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 8.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D+00-0.605D+00 0.141D+01 Coeff: 0.191D+00-0.605D+00 0.141D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=8.08D-05 DE=-4.58D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.140901204122201E-01 Delta-E= -0.000000120756 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.140901204122201E-01 IErMin= 4 ErrMin= 3.51D-06 ErrMax= 3.51D-06 EMaxC= 1.00D-01 BMatC= 7.76D-10 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.893D-01 0.288D+00-0.752D+00 0.155D+01 Coeff: -0.893D-01 0.288D+00-0.752D+00 0.155D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=3.30D-05 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.140901275663055E-01 Delta-E= -0.000000007154 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.140901275663055E-01 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 7.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-01-0.105D+00 0.289D+00-0.837D+00 0.162D+01 Coeff: 0.323D-01-0.105D+00 0.289D+00-0.837D+00 0.162D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=2.00D-05 DE=-7.15D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.140901291190403E-01 Delta-E= -0.000000001553 Rises=F Damp=F DIIS: error= 9.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.140901291190403E-01 IErMin= 6 ErrMin= 9.29D-07 ErrMax= 9.29D-07 EMaxC= 1.00D-01 BMatC= 2.69D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-03 0.317D-02-0.119D-01 0.120D+00-0.758D+00 0.165D+01 Coeff: -0.916D-03 0.317D-02-0.119D-01 0.120D+00-0.758D+00 0.165D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=1.21D-05 DE=-1.55D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.140901295224012E-01 Delta-E= -0.000000000403 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.140901295224012E-01 IErMin= 7 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 2.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.691D-02-0.188D-01 0.572D-01-0.150D-01-0.554D+00 Coeff-Com: 0.153D+01 Coeff: -0.212D-02 0.691D-02-0.188D-01 0.572D-01-0.150D-01-0.554D+00 Coeff: 0.153D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=5.40D-06 DE=-4.03D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.140901295862932E-01 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.140901295862932E-01 IErMin= 8 ErrMin= 6.42D-08 ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 4.90D-13 BMatP= 5.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03 0.463D-03-0.133D-02-0.801D-04 0.205D-01-0.277D-01 Coeff-Com: -0.224D+00 0.123D+01 Coeff: -0.142D-03 0.463D-03-0.133D-02-0.801D-04 0.205D-01-0.277D-01 Coeff: -0.224D+00 0.123D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=1.11D-06 DE=-6.39D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.140901295894764E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.03D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.140901295894764E-01 IErMin= 9 ErrMin= 9.03D-09 ErrMax= 9.03D-09 EMaxC= 1.00D-01 BMatC= 2.93D-14 BMatP= 4.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-04-0.127D-03 0.383D-03-0.978D-03-0.102D-02 0.100D-01 Coeff-Com: 0.194D-01-0.302D+00 0.127D+01 Coeff: 0.373D-04-0.127D-03 0.383D-03-0.978D-03-0.102D-02 0.100D-01 Coeff: 0.194D-01-0.302D+00 0.127D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.95D-09 MaxDP=1.09D-07 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=7.95D-09 MaxDP=1.09D-07 DE=-3.18D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.140901295895E-01 A.U. after 10 cycles Convg = 0.7948D-08 -V/T = 0.9999 KE=-1.241984063962D+02 PE=-8.785563648766D+02 EE= 4.756190583089D+02 Leave Link 502 at Fri May 8 10:42:45 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 Fri May 8 10:42:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:42:45 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 Fri May 8 10:42:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.82811142D-02 2.38800395D-01-4.06679394D-02 Cartesian Forces: Max 0.017363460 RMS 0.005658136 Leave Link 716 at Fri May 8 10:42:46 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 Fri May 8 10:42:46 2009, MaxMem= 157286400 cpu: 0.0 (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 203.2965199062 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:42:46 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 6.299D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:42:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:42:46 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= -231.077437849269 Leave Link 401 at Fri May 8 10:42:47 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:42:49 2009, MaxMem= 157286400 cpu: 2.0 (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 -0.000001 CU -0.000001 UV -0.000001 TOTAL -230.766313 ITN= 1 MaxIt= 64 E= -230.7663107878 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7663135509 DE=-2.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7663138914 DE=-3.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7663139588 DE=-6.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7663139757 DE=-1.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7663139805 DE=-4.87D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7663139821 ( 1) 0.9366553 ( 3)-0.1585594 ( 31)-0.1485750 ( 17) 0.1393259 ( 13)-0.1170351 ( 36) 0.1136791 ( 64) 0.1127501 ( 60)-0.0422310 ( 29)-0.0413783 ( 101)-0.0399271 ( 67) 0.0343558 ( 69)-0.0343405 ( 42)-0.0343025 ( 40)-0.0331230 ( 11)-0.0322913 ( 14)-0.0316589 ( 78)-0.0315950 ( 105)-0.0272350 ( 142)-0.0263724 ( 135) 0.0148659 ( 171) 0.0145559 ( 57)-0.0140058 ( 53)-0.0137546 ( 160) 0.0127379 ( 50)-0.0115376 ( 51)-0.0112704 ( 91) 0.0111590 ( 84) 0.0108799 ( 145) 0.0106639 ( 116) 0.0103075 ( 163)-0.0100837 ( 98) 0.0095814 ( 133) 0.0088588 ( 110) 0.0078729 ( 131)-0.0077462 ( 122)-0.0071891 ( 146) 0.0071344 ( 55)-0.0068952 ( 46)-0.0067316 ( 126)-0.0064605 ( 93) 0.0064456 ( 82) 0.0059895 ( 121)-0.0059638 ( 175)-0.0050565 ( 128)-0.0041847 ( 119)-0.0038380 ( 158) 0.0017845 ( 162) 0.0017519 ( 70) 0.0004551 ( 71) 0.0004340 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195764D+01 2 0.368463D-06 0.189717D+01 3 -0.137389D-06 0.253681D-07 0.189080D+01 4 0.593460D-06 -0.239512D-06 -0.716493D-06 0.110542D+00 5 -0.605060D-06 -0.862947D-06 -0.228768D-08 0.263438D-07 0.103989D+00 6 0.316549D-06 -0.175589D-06 0.561154D-06 -0.760677D-07 -0.435234D-06 6 6 0.398536D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:43:03 2009, MaxMem= 157286400 cpu: 13.3 (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 Fri May 8 10:43:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434788 TIMES. Leave Link 702 at Fri May 8 10:43:06 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= 877474 KCalc= 0 KAssym= 607385 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:43:14 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.14175840D-02 1.80105307D-01-3.06958187D-02 Cartesian Forces: Max 0.015524886 RMS 0.003436247 Leave Link 716 at Fri May 8 10:43:14 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:43:14 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= 85.976107416 ECS= 2.332520345 EG= 0.203220738 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.511848499 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 119.7962703338 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:43:14 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 Fri May 8 10:43:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:43:15 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. Leave Link 401 at Fri May 8 10:43:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.462899471097415E-01 DIIS: error= 1.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.462899471097415E-01 IErMin= 1 ErrMin= 1.57D-04 ErrMax= 1.57D-04 EMaxC= 1.00D-01 BMatC= 8.85D-07 BMatP= 8.85D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.40D-05 MaxDP=3.75D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.462864159873391E-01 Delta-E= -0.000003531122 Rises=F Damp=F DIIS: error= 7.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.462864159873391E-01 IErMin= 2 ErrMin= 7.09D-05 ErrMax= 7.09D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 8.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D+00 0.164D+01 Coeff: -0.639D+00 0.164D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=3.06D-04 DE=-3.53D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.462854409284859E-01 Delta-E= -0.000000975059 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.462854409284859E-01 IErMin= 3 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 5.62D-09 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D+00-0.802D+00 0.153D+01 Coeff: 0.270D+00-0.802D+00 0.153D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=7.38D-05 DE=-9.75D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.462853968182202E-01 Delta-E= -0.000000044110 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.462853968182202E-01 IErMin= 4 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 5.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D+00 0.486D+00-0.104D+01 0.171D+01 Coeff: -0.161D+00 0.486D+00-0.104D+01 0.171D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=3.16D-05 DE=-4.41D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.462853928113134E-01 Delta-E= -0.000000004007 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.462853928113134E-01 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 5.81D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00-0.310D+00 0.681D+00-0.138D+01 0.191D+01 Coeff: 0.102D+00-0.310D+00 0.681D+00-0.138D+01 0.191D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=1.81D-05 DE=-4.01D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.462853918907342E-01 Delta-E= -0.000000000921 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.462853918907342E-01 IErMin= 6 ErrMin= 5.34D-07 ErrMax= 5.34D-07 EMaxC= 1.00D-01 BMatC= 8.71D-12 BMatP= 5.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.568D-01-0.128D+00 0.341D+00-0.989D+00 0.174D+01 Coeff: -0.187D-01 0.568D-01-0.128D+00 0.341D+00-0.989D+00 0.174D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=9.01D-06 DE=-9.21D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.462853917495636E-01 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 7.05D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.462853917495636E-01 IErMin= 7 ErrMin= 7.05D-08 ErrMax= 7.05D-08 EMaxC= 1.00D-01 BMatC= 3.68D-13 BMatP= 8.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.423D-02-0.922D-02-0.392D-02 0.156D+00-0.511D+00 Coeff-Com: 0.136D+01 Coeff: -0.133D-02 0.423D-02-0.922D-02-0.392D-02 0.156D+00-0.511D+00 Coeff: 0.136D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.14D-06 DE=-1.41D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.462853917465225E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.462853917465225E-01 IErMin= 8 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 3.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.335D-02 0.746D-02-0.961D-02-0.256D-01 0.127D+00 Coeff-Com: -0.480D+00 0.138D+01 Coeff: 0.108D-02-0.335D-02 0.746D-02-0.961D-02-0.256D-01 0.127D+00 Coeff: -0.480D+00 0.138D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=1.14D-07 DE=-3.04D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.462853917463519E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.70D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.462853917463519E-01 IErMin= 9 ErrMin= 2.70D-09 ErrMax= 2.70D-09 EMaxC= 1.00D-01 BMatC= 1.05D-15 BMatP= 1.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-03 0.159D-02-0.354D-02 0.491D-02 0.926D-02-0.513D-01 Coeff-Com: 0.201D+00-0.706D+00 0.154D+01 Coeff: -0.515D-03 0.159D-02-0.354D-02 0.491D-02 0.926D-02-0.513D-01 Coeff: 0.201D+00-0.706D+00 0.154D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=3.10D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=4.98D-09 MaxDP=3.10D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.462853917464E-01 A.U. after 10 cycles Convg = 0.4977D-08 -V/T = 1.0009 KE=-4.958840761971D+01 PE=-1.690932218049D+02 EE= 9.893164448261D+01 Leave Link 502 at Fri May 8 10:43:15 2009, MaxMem= 157286400 cpu: 0.0 (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 Fri May 8 10:43:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:43:15 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 Fri May 8 10:43:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.45779868D-02 2.08365619D-01-3.54870869D-02 Cartesian Forces: Max 0.033674219 RMS 0.008110429 Leave Link 716 at Fri May 8 10:43:15 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.046285391746 ONIOM: gridpoint 2 method: high system: model energy: -230.766313982122 ONIOM: gridpoint 3 method: low system: real energy: -0.014090129589 ONIOM: extrapolated energy = -230.826689503458 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.51207113D-02 2.10540083D-01-3.58766711D-02 ONIOM: Dipole moment (Debye): X= 0.0639 Y= 0.5351 Z= -0.0912 Tot= 0.5466 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:43:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.51207113D-02 2.10540083D-01-3.58766711D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191646 -0.000068108 -0.000053227 2 1 -0.000007061 -0.000002634 0.000054588 3 1 0.000031480 0.000022245 0.000020233 4 6 0.000068258 0.000084223 -0.000079026 5 1 0.000021062 -0.000007926 0.000004585 6 1 0.000066618 -0.000013404 -0.000007568 7 6 -0.000087086 -0.000054451 -0.000086823 8 1 -0.000022965 -0.000038203 0.000025520 9 1 -0.000002933 0.000014461 0.000038421 10 6 -0.000171653 0.000110557 0.000133346 11 1 0.000040762 -0.000010081 0.000002265 12 1 -0.000010390 -0.000054389 -0.000010606 13 6 0.000170806 -0.000029236 -0.000056574 14 1 -0.000011263 -0.000018272 0.000013473 15 1 -0.000040959 -0.000003078 -0.000044706 16 6 0.000063823 0.000108436 0.000003309 17 1 -0.000064191 -0.000018219 -0.000057743 18 1 -0.000046344 -0.000041273 -0.000004737 19 6 0.000178932 0.000155256 0.000035425 20 1 -0.000099921 -0.000019669 0.000041737 21 1 -0.000032111 0.000002048 0.000037910 22 6 0.000105589 -0.000166775 -0.000141646 23 1 -0.000012881 0.000024687 -0.000016124 24 1 0.000038116 0.000006483 0.000020024 25 6 -0.000069357 0.000026569 0.000130105 26 6 -0.000092740 -0.000005633 -0.000033757 27 6 -0.000028740 -0.000018861 -0.000004737 28 6 -0.000002500 -0.000043448 0.000039971 29 1 0.000006830 -0.000009624 -0.000006749 30 6 -0.000051888 0.000004880 0.000052630 31 1 -0.000000269 0.000008893 0.000006128 32 6 -0.000131914 0.000053444 -0.000043830 33 1 -0.000009841 0.000000847 -0.000008484 34 1 0.000013081 0.000000256 -0.000003334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191646 RMS 0.000064426 Leave Link 716 at Fri May 8 10:43:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204212 RMS 0.000037675 Search for a local minimum. Step number 25 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37675D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 23 24 25 DE= -3.83D-06 DEPred=-4.56D-06 R= 8.40D-01 SS= 1.41D+00 RLast= 2.28D-02 DXNew= 2.5227D+00 6.8380D-02 Trust test= 8.40D-01 RLast= 2.28D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00170 0.00319 0.00424 0.00502 0.00941 Eigenvalues --- 0.01188 0.01635 0.01795 0.01960 0.02035 Eigenvalues --- 0.02068 0.02183 0.02458 0.02597 0.02771 Eigenvalues --- 0.03096 0.03433 0.03576 0.03891 0.04067 Eigenvalues --- 0.04339 0.04642 0.04734 0.04811 0.04879 Eigenvalues --- 0.04961 0.05073 0.05384 0.05991 0.06272 Eigenvalues --- 0.06871 0.08184 0.08310 0.08468 0.08584 Eigenvalues --- 0.08632 0.08802 0.08987 0.09089 0.09159 Eigenvalues --- 0.09644 0.11348 0.11971 0.12348 0.12756 Eigenvalues --- 0.13121 0.13452 0.13956 0.15784 0.15852 Eigenvalues --- 0.15882 0.15901 0.17204 0.20111 0.21016 Eigenvalues --- 0.22657 0.22853 0.22866 0.23315 0.23714 Eigenvalues --- 0.25381 0.27588 0.28209 0.29053 0.31000 Eigenvalues --- 0.31805 0.33854 0.35879 0.36409 0.36696 Eigenvalues --- 0.37050 0.37159 0.37200 0.37217 0.37222 Eigenvalues --- 0.37225 0.37230 0.37232 0.37241 0.37256 Eigenvalues --- 0.37265 0.37360 0.37443 0.37616 0.37966 Eigenvalues --- 0.38755 0.40413 0.41252 0.42673 0.44625 Eigenvalues --- 0.45529 0.47197 0.48408 0.53865 0.55074 Eigenvalues --- 0.600741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.65833177D-07. DIIS coeffs: 1.07625 -0.00715 -0.17911 0.08219 0.02781 Iteration 1 RMS(Cart)= 0.00170998 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12171 0.00005 0.00005 0.00006 0.00011 2.12181 R2 2.12183 -0.00004 -0.00001 -0.00009 -0.00009 2.12174 R3 2.89166 0.00003 -0.00001 0.00007 0.00007 2.89172 R4 2.78344 -0.00020 0.00003 -0.00049 -0.00046 2.78297 R5 2.11981 0.00000 0.00010 -0.00010 -0.00001 2.11980 R6 2.12084 -0.00006 -0.00002 -0.00011 -0.00013 2.12071 R7 2.87568 -0.00014 0.00000 -0.00040 -0.00040 2.87528 R8 2.12148 0.00003 0.00004 0.00003 0.00007 2.12155 R9 2.12074 0.00002 0.00010 -0.00005 0.00005 2.12079 R10 2.87844 -0.00008 -0.00007 -0.00024 -0.00030 2.87813 R11 2.11867 -0.00001 0.00008 -0.00009 -0.00001 2.11866 R12 2.12322 0.00005 -0.00006 0.00025 0.00019 2.12341 R13 2.87227 0.00006 -0.00004 0.00029 0.00025 2.87252 R14 2.11866 -0.00002 -0.00008 0.00010 0.00002 2.11868 R15 2.12359 -0.00003 -0.00002 -0.00010 -0.00011 2.12348 R16 2.87832 -0.00005 -0.00008 0.00012 0.00004 2.87837 R17 2.12135 0.00008 0.00018 -0.00001 0.00017 2.12153 R18 2.12099 -0.00005 -0.00012 -0.00007 -0.00020 2.12080 R19 2.87526 0.00006 -0.00019 0.00050 0.00032 2.87558 R20 2.12107 -0.00011 -0.00013 -0.00026 -0.00039 2.12068 R21 2.11970 0.00004 -0.00004 0.00017 0.00013 2.11983 R22 2.89130 0.00015 0.00003 0.00033 0.00036 2.89166 R23 2.12195 0.00000 0.00002 -0.00004 -0.00002 2.12193 R24 2.12171 0.00003 0.00004 -0.00001 0.00003 2.12175 R25 2.78273 0.00017 0.00006 0.00018 0.00025 2.78297 R26 2.65227 0.00006 0.00008 0.00002 0.00011 2.65238 R27 2.65231 0.00004 0.00008 0.00000 0.00007 2.65238 R28 2.63427 -0.00005 -0.00014 0.00012 -0.00002 2.63425 R29 2.03326 0.00001 0.00002 0.00000 0.00002 2.03328 R30 2.63401 0.00002 0.00005 -0.00006 -0.00001 2.63400 R31 2.03310 0.00001 0.00003 -0.00001 0.00001 2.03312 R32 2.65231 -0.00005 -0.00003 -0.00011 -0.00014 2.65217 R33 2.03309 0.00001 0.00002 0.00000 0.00002 2.03312 R34 2.65248 0.00001 0.00003 0.00002 0.00005 2.65253 R35 2.03331 -0.00001 -0.00002 0.00001 -0.00002 2.03330 A1 1.87146 0.00001 -0.00011 0.00006 -0.00005 1.87141 A2 1.90516 -0.00004 0.00002 0.00020 0.00022 1.90537 A3 1.92839 0.00000 0.00003 0.00000 0.00002 1.92841 A4 1.89682 0.00001 0.00003 0.00002 0.00005 1.89686 A5 1.93505 -0.00004 -0.00002 -0.00002 -0.00003 1.93502 A6 1.92576 0.00006 0.00005 -0.00026 -0.00020 1.92557 A7 1.89788 0.00003 0.00004 -0.00001 0.00004 1.89792 A8 1.87852 0.00001 0.00000 0.00023 0.00023 1.87874 A9 1.99856 -0.00005 -0.00026 -0.00028 -0.00052 1.99804 A10 1.87047 0.00000 -0.00004 0.00015 0.00010 1.87057 A11 1.91209 0.00003 0.00029 0.00001 0.00029 1.91238 A12 1.90197 -0.00002 -0.00003 -0.00007 -0.00010 1.90186 A13 1.89970 -0.00003 -0.00024 0.00002 -0.00022 1.89948 A14 1.89665 0.00003 0.00023 0.00007 0.00031 1.89696 A15 1.98231 -0.00004 0.00002 -0.00052 -0.00050 1.98181 A16 1.86322 -0.00001 -0.00011 -0.00013 -0.00024 1.86298 A17 1.92180 0.00005 -0.00009 0.00043 0.00035 1.92215 A18 1.89628 0.00000 0.00017 0.00014 0.00031 1.89659 A19 1.90894 -0.00001 0.00038 -0.00008 0.00030 1.90924 A20 1.90563 -0.00005 -0.00038 0.00001 -0.00037 1.90526 A21 1.97169 0.00013 0.00017 0.00026 0.00044 1.97213 A22 1.86296 0.00003 0.00002 0.00010 0.00013 1.86308 A23 1.90957 -0.00007 -0.00001 -0.00019 -0.00020 1.90937 A24 1.90188 -0.00003 -0.00020 -0.00011 -0.00031 1.90157 A25 1.90918 -0.00002 -0.00011 0.00025 0.00014 1.90932 A26 1.90201 -0.00003 -0.00013 -0.00039 -0.00052 1.90150 A27 1.97208 0.00004 0.00021 0.00003 0.00024 1.97232 A28 1.86314 0.00001 -0.00004 0.00001 -0.00003 1.86311 A29 1.90915 0.00000 0.00006 0.00016 0.00022 1.90938 A30 1.90509 0.00000 -0.00002 -0.00006 -0.00007 1.90502 A31 1.92224 -0.00002 0.00016 -0.00055 -0.00039 1.92185 A32 1.89641 0.00002 0.00013 0.00017 0.00029 1.89671 A33 1.98232 -0.00006 -0.00052 -0.00002 -0.00053 1.98179 A34 1.86314 -0.00002 -0.00005 -0.00001 -0.00006 1.86308 A35 1.89922 0.00006 0.00015 0.00007 0.00022 1.89944 A36 1.89662 0.00001 0.00016 0.00035 0.00051 1.89713 A37 1.90169 -0.00002 0.00019 0.00004 0.00023 1.90192 A38 1.91241 0.00000 -0.00018 0.00037 0.00019 1.91260 A39 1.99853 0.00002 -0.00008 -0.00062 -0.00070 1.99783 A40 1.87028 0.00001 0.00005 0.00018 0.00023 1.87051 A41 1.87852 0.00000 0.00023 -0.00016 0.00007 1.87858 A42 1.89804 -0.00002 -0.00020 0.00023 0.00003 1.89807 A43 1.90530 0.00000 -0.00007 0.00000 -0.00007 1.90523 A44 1.89693 -0.00002 0.00008 -0.00011 -0.00003 1.89690 A45 1.92613 -0.00003 -0.00033 -0.00016 -0.00049 1.92564 A46 1.87104 0.00001 0.00012 0.00020 0.00033 1.87137 A47 1.92844 0.00002 0.00006 -0.00001 0.00005 1.92849 A48 1.93479 0.00002 0.00014 0.00008 0.00023 1.93502 A49 2.09422 -0.00004 -0.00015 -0.00011 -0.00026 2.09396 A50 2.09012 0.00006 0.00022 0.00000 0.00023 2.09035 A51 2.08168 -0.00002 -0.00005 -0.00005 -0.00009 2.08159 A52 2.09548 0.00000 0.00000 0.00005 0.00005 2.09553 A53 2.09392 -0.00001 0.00002 -0.00008 -0.00005 2.09386 A54 2.08871 0.00000 -0.00004 0.00006 0.00003 2.08874 A55 2.09508 0.00000 -0.00004 0.00009 0.00006 2.09514 A56 2.09057 0.00000 0.00000 -0.00006 -0.00006 2.09051 A57 2.09111 -0.00001 -0.00001 -0.00002 -0.00003 2.09108 A58 2.09513 0.00000 0.00001 -0.00001 -0.00001 2.09512 A59 2.09099 0.00000 -0.00003 0.00001 -0.00002 2.09097 A60 2.09061 0.00000 -0.00001 0.00001 0.00000 2.09061 A61 2.09559 -0.00003 -0.00006 0.00000 -0.00005 2.09554 A62 2.08884 0.00000 -0.00004 0.00003 -0.00001 2.08883 A63 2.09372 0.00003 0.00008 -0.00001 0.00006 2.09378 A64 2.09059 -0.00004 -0.00018 0.00007 -0.00010 2.09049 A65 2.09390 -0.00001 0.00018 -0.00015 0.00002 2.09392 A66 2.08154 0.00004 0.00003 0.00003 0.00006 2.08160 D1 -2.82216 -0.00001 -0.00121 -0.00197 -0.00319 -2.82535 D2 -0.80141 0.00001 -0.00124 -0.00168 -0.00293 -0.80434 D3 1.31607 -0.00004 -0.00145 -0.00178 -0.00323 1.31284 D4 -0.78639 -0.00001 -0.00132 -0.00177 -0.00309 -0.78949 D5 1.23436 0.00001 -0.00135 -0.00148 -0.00283 1.23152 D6 -2.93134 -0.00005 -0.00156 -0.00158 -0.00314 -2.93448 D7 1.33874 -0.00002 -0.00129 -0.00194 -0.00323 1.33551 D8 -2.92369 0.00000 -0.00132 -0.00165 -0.00297 -2.92666 D9 -0.80621 -0.00005 -0.00153 -0.00175 -0.00328 -0.80948 D10 2.95886 -0.00003 0.00136 -0.00008 0.00128 2.96013 D11 -0.38210 -0.00003 0.00151 -0.00034 0.00117 -0.38093 D12 0.88647 -0.00002 0.00149 -0.00015 0.00134 0.88782 D13 -2.45448 -0.00001 0.00165 -0.00041 0.00124 -2.45324 D14 -1.21588 -0.00004 0.00143 0.00000 0.00144 -1.21444 D15 1.72635 -0.00003 0.00159 -0.00026 0.00133 1.72768 D16 -0.46803 0.00003 0.00120 0.00128 0.00248 -0.46554 D17 -2.49091 0.00004 0.00133 0.00139 0.00272 -2.48819 D18 1.67960 0.00005 0.00092 0.00149 0.00243 1.68203 D19 -2.60529 0.00000 0.00110 0.00148 0.00258 -2.60271 D20 1.65502 0.00001 0.00122 0.00159 0.00281 1.65783 D21 -0.45766 0.00002 0.00082 0.00169 0.00252 -0.45514 D22 1.63653 -0.00001 0.00100 0.00134 0.00235 1.63887 D23 -0.38636 0.00001 0.00113 0.00145 0.00258 -0.38378 D24 -2.49903 0.00001 0.00073 0.00156 0.00229 -2.49674 D25 1.69129 0.00001 0.00155 0.00052 0.00207 1.69337 D26 -0.34137 0.00001 0.00153 0.00044 0.00196 -0.33940 D27 -2.46053 0.00001 0.00193 0.00040 0.00233 -2.45820 D28 -2.45645 -0.00001 0.00120 0.00050 0.00170 -2.45475 D29 1.79408 -0.00001 0.00117 0.00042 0.00159 1.79567 D30 -0.32508 -0.00002 0.00157 0.00038 0.00195 -0.32313 D31 -0.42160 0.00000 0.00112 0.00067 0.00179 -0.41981 D32 -2.45425 0.00001 0.00109 0.00058 0.00168 -2.45258 D33 1.70977 0.00000 0.00150 0.00055 0.00204 1.71181 D34 -1.41308 0.00000 0.00018 -0.00036 -0.00018 -1.41326 D35 0.61790 -0.00002 0.00000 -0.00043 -0.00043 0.61747 D36 2.73885 -0.00001 0.00003 -0.00077 -0.00073 2.73812 D37 0.71793 0.00003 0.00077 -0.00042 0.00036 0.71829 D38 2.74890 0.00001 0.00059 -0.00049 0.00011 2.74901 D39 -1.41333 0.00002 0.00062 -0.00082 -0.00019 -1.41353 D40 2.74882 0.00000 0.00068 -0.00046 0.00022 2.74904 D41 -1.50339 -0.00001 0.00050 -0.00053 -0.00003 -1.50342 D42 0.61756 -0.00001 0.00054 -0.00087 -0.00033 0.61723 D43 -0.32332 0.00000 -0.00146 -0.00048 -0.00194 -0.32526 D44 1.71176 -0.00001 -0.00136 -0.00070 -0.00206 1.70970 D45 -2.45848 -0.00002 -0.00141 -0.00014 -0.00155 -2.46003 D46 -2.45460 0.00000 -0.00152 -0.00093 -0.00244 -2.45704 D47 -0.41952 -0.00001 -0.00141 -0.00115 -0.00256 -0.42208 D48 1.69343 -0.00002 -0.00146 -0.00060 -0.00205 1.69137 D49 1.79589 -0.00001 -0.00149 -0.00100 -0.00249 1.79340 D50 -2.45221 -0.00003 -0.00139 -0.00122 -0.00261 -2.45482 D51 -0.33927 -0.00003 -0.00144 -0.00067 -0.00210 -0.34137 D52 -2.49848 -0.00001 0.00080 0.00072 0.00152 -2.49696 D53 -0.45731 0.00000 0.00087 0.00117 0.00205 -0.45526 D54 1.68038 -0.00001 0.00042 0.00131 0.00173 1.68211 D55 1.63686 0.00001 0.00085 0.00139 0.00224 1.63910 D56 -2.60515 0.00001 0.00092 0.00184 0.00276 -2.60239 D57 -0.46746 0.00001 0.00046 0.00198 0.00245 -0.46501 D58 -0.38565 -0.00001 0.00074 0.00117 0.00191 -0.38374 D59 1.65552 0.00000 0.00081 0.00162 0.00243 1.65795 D60 -2.48998 -0.00001 0.00035 0.00177 0.00212 -2.48786 D61 1.31622 -0.00002 -0.00108 -0.00161 -0.00269 1.31353 D62 -2.93156 -0.00001 -0.00092 -0.00143 -0.00235 -2.93391 D63 -0.80644 -0.00003 -0.00090 -0.00150 -0.00239 -0.80884 D64 -0.80089 -0.00001 -0.00145 -0.00114 -0.00258 -0.80348 D65 1.23452 -0.00001 -0.00129 -0.00096 -0.00225 1.23227 D66 -2.92355 -0.00002 -0.00127 -0.00102 -0.00229 -2.92584 D67 -2.82151 -0.00001 -0.00152 -0.00139 -0.00291 -2.82441 D68 -0.78609 -0.00001 -0.00137 -0.00121 -0.00257 -0.78866 D69 1.33902 -0.00002 -0.00134 -0.00127 -0.00261 1.33641 D70 1.72414 0.00002 0.00006 0.00169 0.00176 1.72590 D71 -1.21801 0.00002 -0.00011 0.00259 0.00249 -1.21552 D72 -0.38475 0.00002 0.00032 0.00181 0.00214 -0.38262 D73 2.95628 0.00002 0.00016 0.00271 0.00287 2.95914 D74 -2.45648 -0.00002 0.00004 0.00151 0.00155 -2.45493 D75 0.88455 -0.00001 -0.00013 0.00241 0.00228 0.88683 D76 -2.79020 0.00001 0.00029 0.00019 0.00048 -2.78971 D77 0.24292 0.00000 0.00015 0.00053 0.00068 0.24360 D78 0.15292 0.00002 0.00049 -0.00069 -0.00021 0.15271 D79 -3.09715 0.00001 0.00035 -0.00036 -0.00001 -3.09715 D80 2.78043 -0.00002 -0.00034 -0.00028 -0.00062 2.77981 D81 -0.23938 0.00000 0.00007 -0.00041 -0.00034 -0.23972 D82 -0.16316 -0.00001 -0.00049 0.00061 0.00013 -0.16304 D83 3.10021 0.00000 -0.00008 0.00049 0.00041 3.10062 D84 0.01021 0.00000 -0.00012 0.00034 0.00022 0.01043 D85 3.02973 -0.00001 -0.00039 0.00036 -0.00003 3.02970 D86 -3.02323 0.00000 0.00001 0.00001 0.00003 -3.02321 D87 -0.00372 -0.00001 -0.00026 0.00004 -0.00022 -0.00394 D88 0.01026 0.00000 0.00013 -0.00018 -0.00005 0.01020 D89 -3.02363 0.00002 0.00037 -0.00034 0.00002 -3.02361 D90 3.03003 -0.00002 -0.00027 -0.00006 -0.00033 3.02970 D91 -0.00386 0.00000 -0.00003 -0.00022 -0.00026 -0.00411 D92 2.78055 -0.00002 -0.00008 -0.00019 -0.00027 2.78027 D93 -0.16310 -0.00002 -0.00025 0.00008 -0.00017 -0.16326 D94 -0.23900 -0.00001 0.00019 -0.00021 -0.00002 -0.23902 D95 3.10055 -0.00001 0.00002 0.00006 0.00008 3.10063 D96 -2.79040 0.00002 0.00011 0.00009 0.00020 -2.79020 D97 0.15286 0.00002 0.00024 -0.00016 0.00008 0.15294 D98 0.24318 0.00000 -0.00013 0.00026 0.00012 0.24331 D99 -3.09674 0.00000 0.00000 0.00001 0.00000 -3.09674 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.008961 0.001800 NO RMS Displacement 0.001710 0.001200 NO Predicted change in Energy=-9.437899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:43:16 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 -2.851863 -0.160217 0.566686 2 1 0 -3.143254 -0.099410 1.649324 3 1 0 -3.644226 -0.758307 0.042211 4 6 0 -2.828431 1.249821 -0.027334 5 1 0 -2.869003 1.170581 -1.145549 6 1 0 -3.764886 1.773270 0.301998 7 6 0 -1.624692 2.086066 0.381028 8 1 0 -1.253390 1.724622 1.376967 9 1 0 -1.957164 3.148112 0.526013 10 6 0 -0.494156 2.064151 -0.639296 11 1 0 -0.565245 2.972071 -1.293207 12 1 0 -0.619864 1.171430 -1.310007 13 6 0 0.883158 2.010107 0.001571 14 1 0 1.184437 3.040729 0.324128 15 1 0 0.828227 1.382658 0.932152 16 6 0 1.948619 1.438130 -0.924533 17 1 0 1.466195 0.862914 -1.759257 18 1 0 2.506990 2.288556 -1.398352 19 6 0 2.946721 0.533144 -0.217191 20 1 0 3.963793 0.692167 -0.664007 21 1 0 3.012171 0.819320 0.865480 22 6 0 2.626709 -0.960165 -0.312789 23 1 0 2.882565 -1.326721 -1.342853 24 1 0 3.282272 -1.515500 0.410035 25 6 0 1.203276 -1.198213 -0.019578 26 6 0 0.289004 -1.365096 -1.071381 27 6 0 0.721453 -1.019457 1.286534 28 6 0 -1.073583 -1.171859 -0.849547 29 1 0 0.645957 -1.543885 -2.070544 30 6 0 -0.639564 -0.814045 1.506240 31 1 0 1.414885 -0.928692 2.104111 32 6 0 -1.532157 -0.797833 0.423063 33 1 0 -1.759380 -1.198915 -1.678080 34 1 0 -0.988822 -0.569450 2.494123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122814 0.000000 3 H 1.122776 1.807742 0.000000 4 C 1.530234 2.175022 2.168625 0.000000 5 H 2.168655 3.082110 2.394233 1.121752 0.000000 6 H 2.154540 2.389277 2.547730 1.122232 1.805888 7 C 2.566360 2.948035 3.504821 1.521530 2.171833 8 H 2.600824 2.640617 3.696296 2.162927 3.046350 9 H 3.427416 3.635250 4.282564 2.160743 2.745214 10 C 3.458466 4.115398 4.284118 2.546856 2.587404 11 H 4.301052 4.973793 5.017886 3.112971 2.928219 12 H 3.205788 4.091476 3.833946 2.555223 2.255144 13 C 4.356608 4.834992 5.306880 3.788768 4.012406 14 H 5.157189 5.508678 6.150458 4.408400 4.699764 15 H 4.007130 4.299247 5.037714 3.782779 4.246332 16 C 5.274758 5.908972 6.085955 4.864220 4.830105 17 H 5.010232 5.813047 5.655974 4.646834 4.389219 18 H 6.210891 6.849524 7.013990 5.605835 5.496825 19 C 5.892265 6.400922 6.721289 5.822547 5.923751 20 H 6.978132 7.515864 7.777183 6.844753 6.866430 21 H 5.952786 6.272777 6.890159 5.924110 6.225418 22 C 5.606080 6.154938 6.284218 5.892714 5.952849 23 H 6.155544 6.838853 6.696305 6.401924 6.273434 24 H 6.284022 6.695411 6.977464 6.721531 6.890069 25 C 4.226735 4.783819 4.867814 4.716735 4.843805 26 C 3.741662 4.559012 4.132623 4.200741 4.050699 27 C 3.745004 3.989243 4.547053 4.413337 4.858257 28 C 2.488255 3.417314 2.752174 3.101622 2.966172 29 H 4.593938 5.502913 4.846291 4.904169 4.536396 30 C 2.490887 2.607612 3.342826 3.376764 3.992634 31 H 4.599931 4.655230 5.465809 5.224434 5.772255 32 C 1.472686 2.141762 2.146496 2.464969 2.849974 33 H 2.703957 3.767709 2.589629 3.140723 2.670087 34 H 2.711717 2.361399 3.619215 3.612708 4.450843 6 7 8 9 10 6 H 0.000000 7 C 2.164375 0.000000 8 H 2.732313 1.122675 0.000000 9 H 2.282156 1.122275 1.801595 0.000000 10 C 3.415893 1.523041 2.181063 2.161784 0.000000 11 H 3.770876 2.170367 3.026467 2.297387 1.121147 12 H 3.584959 2.169294 2.815529 3.011081 1.123658 13 C 4.663760 2.537532 2.556962 3.104436 1.520074 14 H 5.109084 2.967461 2.963716 3.149912 2.167848 15 H 4.652565 2.610619 2.155907 3.322677 2.163927 16 C 5.853276 3.859127 3.953713 4.503694 2.537797 17 H 5.695764 3.953543 4.239645 4.707863 2.557393 18 H 6.518676 4.503109 4.707534 4.936668 3.103772 19 C 6.844935 4.864900 4.647784 5.607004 3.789695 20 H 7.863487 5.853735 5.696538 6.519627 4.664361 21 H 6.867025 4.831132 4.390467 5.498436 4.013513 22 C 6.978690 5.275918 5.011839 6.212360 4.358083 23 H 7.516919 5.910519 5.815001 6.851260 4.836863 24 H 7.777539 6.086905 5.657348 7.015299 5.308145 25 C 5.797909 4.352514 4.065527 5.401536 3.729389 26 C 5.307498 4.205026 4.233172 5.288287 3.543977 27 C 5.375488 3.996074 3.382034 5.012186 3.833427 28 C 4.152463 3.525920 3.657772 4.618986 3.294193 29 H 6.007330 4.933822 5.116248 5.960972 4.045523 30 C 4.232261 3.263008 2.615019 4.289010 3.592838 31 H 6.113774 4.614846 3.832559 5.521000 4.486405 32 C 3.407390 2.885689 2.711167 3.970103 3.224439 33 H 4.095931 3.879326 4.258686 4.877888 3.650680 34 H 4.242674 3.452719 2.565307 4.316412 4.122968 11 12 13 14 15 11 H 0.000000 12 H 1.801547 0.000000 13 C 2.167878 2.163953 0.000000 14 H 2.383668 3.069231 1.121157 0.000000 15 H 3.069238 2.677474 1.123695 1.801604 0.000000 16 C 2.967896 2.610905 1.523166 2.170587 2.169247 17 H 2.965214 2.156073 2.180940 3.027005 2.814395 18 H 3.149108 3.321595 2.161978 2.298227 3.011668 19 C 4.409091 3.784467 2.547071 3.112339 2.555519 20 H 5.109407 4.653700 3.416178 3.770540 3.585564 21 H 4.700231 4.248341 2.587858 2.927171 2.256414 22 C 5.158708 4.009785 3.458512 4.300344 3.205188 23 H 5.510850 4.302191 4.115765 4.973638 4.091049 24 H 6.151643 5.040318 4.283981 5.016723 3.833309 25 C 4.705429 3.256418 3.224320 4.252895 2.776210 26 C 4.426055 2.704985 3.591133 4.707498 3.443117 27 C 4.923712 3.652552 3.294773 4.198295 2.430461 28 C 4.198499 2.430821 3.831207 4.921592 3.649232 29 H 4.739739 3.090899 4.120775 5.200298 4.196911 30 C 4.709257 3.445831 3.543804 4.425342 2.703607 31 H 5.538829 4.495210 3.652389 4.356345 2.657064 32 C 4.253549 2.777375 3.727725 4.703640 3.253479 33 H 4.355595 2.655657 4.483532 5.536197 4.491497 34 H 5.202466 4.199786 4.046138 4.739760 3.090654 16 17 18 19 20 16 C 0.000000 17 H 1.122663 0.000000 18 H 1.122277 1.801656 0.000000 19 C 1.521690 2.163024 2.161012 0.000000 20 H 2.164546 2.732531 2.282541 1.122215 0.000000 21 H 2.172145 3.046504 2.745687 1.121765 1.805846 22 C 2.566292 2.600514 3.427384 1.530202 2.154379 23 H 2.948160 2.640832 3.635156 2.174931 2.388680 24 H 3.504801 3.696054 4.282776 2.168628 2.547907 25 C 2.885271 2.709954 3.969666 2.465005 3.407239 26 C 3.260976 2.612083 4.286671 3.375858 4.231118 27 C 3.526257 3.657157 4.619491 3.102189 4.152955 28 C 3.993918 3.379104 5.009608 4.412455 5.374400 29 H 3.450027 2.561712 4.313107 3.611437 4.241027 30 C 4.204717 4.232007 5.288061 4.200783 5.307498 31 H 3.880644 4.258884 4.879613 3.141963 4.097144 32 C 4.351018 4.063338 5.399821 4.716119 5.797180 33 H 4.612061 3.829107 5.517483 5.223181 6.112221 34 H 4.934181 5.115663 5.961565 4.904634 6.007816 21 22 23 24 25 21 H 0.000000 22 C 2.168747 0.000000 23 H 3.082048 1.122879 0.000000 24 H 2.394111 1.122780 1.807766 0.000000 25 C 2.850591 1.472685 2.141864 2.146500 0.000000 26 C 3.992335 2.490843 2.608012 3.343182 1.403579 27 C 2.967453 2.488242 3.417380 2.751745 1.403579 28 C 4.857931 3.745008 3.989792 4.547319 2.423557 29 H 4.450162 2.711790 2.362013 3.619976 2.153266 30 C 4.051373 3.741491 4.559118 4.132130 2.423172 31 H 2.672279 2.703870 3.767501 2.588701 2.151156 32 C 4.843742 4.226582 4.784136 4.867642 2.799791 33 H 5.771539 4.599869 4.655788 5.466141 3.395285 34 H 4.537521 4.593852 5.503042 4.845686 3.394013 26 27 28 29 30 26 C 0.000000 27 C 2.422032 0.000000 28 C 1.393985 2.794319 0.000000 29 H 1.075968 3.398631 2.141508 0.000000 30 C 2.794643 1.393855 2.422011 3.870222 0.000000 31 H 3.397323 1.075880 3.869844 4.289225 2.142744 32 C 2.423175 2.423522 1.403468 3.393943 1.403659 33 H 2.142796 3.869841 1.075879 2.461439 3.397353 34 H 3.870234 2.141452 3.398560 4.945524 1.075974 31 32 33 34 31 H 0.000000 32 C 3.395306 0.000000 33 H 4.945093 2.151116 0.000000 34 H 2.461497 2.153291 4.289203 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1025251 0.6419993 0.4986880 Leave Link 202 at Fri May 8 10:43:16 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 Fri May 8 10:43:16 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= 444.803017821 ECS= 5.717256707 EG= 0.598988810 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.119263338 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.1272925810 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:43:16 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:43:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:43:16 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 Fri May 8 10:43:16 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.140768309415762E-01 DIIS: error= 2.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.140768309415762E-01 IErMin= 1 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 2.88D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.26D-05 MaxDP=5.88D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.140875265977911E-01 Delta-E= -0.000010695656 Rises=F Damp=F DIIS: error= 9.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.140875265977911E-01 IErMin= 2 ErrMin= 9.09D-05 ErrMax= 9.09D-05 EMaxC= 1.00D-01 BMatC= 4.75D-07 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D+00 0.161D+01 Coeff: -0.606D+00 0.161D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=4.40D-04 DE=-1.07D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.140899670449244E-01 Delta-E= -0.000002440447 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.140899670449244E-01 IErMin= 3 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 8.32D-09 BMatP= 4.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D+00-0.570D+00 0.138D+01 Coeff: 0.186D+00-0.570D+00 0.138D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=6.67D-05 DE=-2.44D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.140900140058875E-01 Delta-E= -0.000000046961 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.140900140058875E-01 IErMin= 4 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 8.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-01 0.220D+00-0.599D+00 0.145D+01 Coeff: -0.702D-01 0.220D+00-0.599D+00 0.145D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=6.39D-06 DE=-4.70D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.140900151567394E-01 Delta-E= -0.000000001151 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.140900151567394E-01 IErMin= 5 ErrMin= 3.29D-07 ErrMax= 3.29D-07 EMaxC= 1.00D-01 BMatC= 8.92D-12 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01-0.501D-01 0.142D+00-0.481D+00 0.137D+01 Coeff: 0.159D-01-0.501D-01 0.142D+00-0.481D+00 0.137D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.56D-06 DE=-1.15D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.140900152154018E-01 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 9.12D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.140900152154018E-01 IErMin= 6 ErrMin= 9.12D-08 ErrMax= 9.12D-08 EMaxC= 1.00D-01 BMatC= 5.86D-13 BMatP= 8.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.143D-02 0.278D-02 0.213D-01-0.292D+00 0.127D+01 Coeff: 0.477D-03-0.143D-02 0.278D-02 0.213D-01-0.292D+00 0.127D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=7.55D-07 DE=-5.87D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.140900152193808E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.35D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.140900152193808E-01 IErMin= 7 ErrMin= 5.35D-08 ErrMax= 5.35D-08 EMaxC= 1.00D-01 BMatC= 9.54D-14 BMatP= 5.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.428D-02-0.116D-01 0.279D-01 0.112D-01-0.524D+00 Coeff-Com: 0.149D+01 Coeff: -0.137D-02 0.428D-02-0.116D-01 0.279D-01 0.112D-01-0.524D+00 Coeff: 0.149D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=5.11D-07 DE=-3.98D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.140900152197219E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.140900152197219E-01 IErMin= 8 ErrMin= 2.77D-08 ErrMax= 2.77D-08 EMaxC= 1.00D-01 BMatC= 2.36D-14 BMatP= 9.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-03-0.264D-02 0.727D-02-0.213D-01 0.358D-01 0.162D+00 Coeff-Com: -0.104D+01 0.186D+01 Coeff: 0.841D-03-0.264D-02 0.727D-02-0.213D-01 0.358D-01 0.162D+00 Coeff: -0.104D+01 0.186D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=3.70D-07 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.140900152213135E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.80D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.140900152213135E-01 IErMin= 9 ErrMin= 9.80D-09 ErrMax= 9.80D-09 EMaxC= 1.00D-01 BMatC= 4.07D-15 BMatP= 2.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-04 0.163D-03-0.443D-03 0.146D-02-0.276D-02-0.767D-02 Coeff-Com: 0.127D+00-0.627D+00 0.151D+01 Coeff: -0.528D-04 0.163D-03-0.443D-03 0.146D-02-0.276D-02-0.767D-02 Coeff: 0.127D+00-0.627D+00 0.151D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=1.52D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=7.34D-09 MaxDP=1.52D-07 DE=-1.59D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.140900152213E-01 A.U. after 10 cycles Convg = 0.7338D-08 -V/T = 0.9999 KE=-1.241987517780D+02 PE=-8.785671163444D+02 EE= 4.756244855262D+02 Leave Link 502 at Fri May 8 10:43:17 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 Fri May 8 10:43:17 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 Fri May 8 10:43:17 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 Fri May 8 10:43:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.81999928D-02 2.38848535D-01-4.08369862D-02 Cartesian Forces: Max 0.017394796 RMS 0.005664648 Leave Link 716 at Fri May 8 10:43:17 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:43:18 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 203.2964086460 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:43:18 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 6.301D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:43:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:43:18 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= -231.077419191474 Leave Link 401 at Fri May 8 10:43:19 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:43:21 2009, MaxMem= 157286400 cpu: 2.0 (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 -230.766294 ITN= 1 MaxIt= 64 E= -230.7662932354 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7662940175 DE=-7.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7662941056 DE=-8.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7662941221 DE=-1.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7662941262 DE=-4.16D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7662941275 ( 1) 0.9366498 ( 3)-0.1585796 ( 31)-0.1485728 ( 17) 0.1393285 ( 13)-0.1170367 ( 36) 0.1136858 ( 64) 0.1127542 ( 60)-0.0422322 ( 29)-0.0413781 ( 101)-0.0399296 ( 67) 0.0343578 ( 69)-0.0343432 ( 42)-0.0343066 ( 40)-0.0331230 ( 11)-0.0322885 ( 14)-0.0316537 ( 78)-0.0315938 ( 105)-0.0272383 ( 142)-0.0263737 ( 135) 0.0148678 ( 171) 0.0145570 ( 57)-0.0140088 ( 53)-0.0137576 ( 160) 0.0127390 ( 50)-0.0115404 ( 51)-0.0112729 ( 91) 0.0111608 ( 84) 0.0108812 ( 145) 0.0106650 ( 116) 0.0103080 ( 163)-0.0100847 ( 98) 0.0095826 ( 133) 0.0088585 ( 110) 0.0078744 ( 131)-0.0077476 ( 122)-0.0071904 ( 146) 0.0071341 ( 55)-0.0068942 ( 46)-0.0067308 ( 126)-0.0064620 ( 93) 0.0064471 ( 82) 0.0059910 ( 121)-0.0059651 ( 175)-0.0050571 ( 128)-0.0041848 ( 119)-0.0038381 ( 158) 0.0017844 ( 162) 0.0017517 ( 70) 0.0004027 ( 71) 0.0003821 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195763D+01 2 0.295828D-06 0.189717D+01 3 0.142156D-07 0.133055D-07 0.189079D+01 4 -0.361758D-06 -0.908403D-06 0.565302D-06 0.110558D+00 5 -0.329378D-06 0.963247D-07 -0.896051D-06 0.904143D-08 0.103991D+00 6 -0.282317D-06 -0.309595D-06 -0.761061D-06 -0.104042D-07 -0.352203D-06 6 6 0.398578D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:43:33 2009, MaxMem= 157286400 cpu: 11.7 (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 Fri May 8 10:43:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434788 TIMES. Leave Link 702 at Fri May 8 10:43:36 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= 877473 KCalc= 0 KAssym= 607386 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:43:44 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.13113244D-02 1.80376786D-01-3.08376903D-02 Cartesian Forces: Max 0.015615342 RMS 0.003444373 Leave Link 716 at Fri May 8 10:43:44 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:43:44 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= 85.976141859 ECS= 2.332529353 EG= 0.203222335 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.511893547 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 119.7963153819 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:43:44 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 Fri May 8 10:43:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:43:45 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. Leave Link 401 at Fri May 8 10:43:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.463078945275015E-01 DIIS: error= 7.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.463078945275015E-01 IErMin= 1 ErrMin= 7.77D-05 ErrMax= 7.77D-05 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.37D-05 MaxDP=1.74D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.463068436822311E-01 Delta-E= -0.000001050845 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.463068436822311E-01 IErMin= 2 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D+00 0.157D+01 Coeff: -0.566D+00 0.157D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.30D-04 DE=-1.05D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.463066017355516E-01 Delta-E= -0.000000241947 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.463066017355516E-01 IErMin= 3 ErrMin= 6.30D-06 ErrMax= 6.30D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 4.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D+00-0.728D+00 0.150D+01 Coeff: 0.230D+00-0.728D+00 0.150D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=3.08D-05 DE=-2.42D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.463065924477917E-01 Delta-E= -0.000000009288 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.463065924477917E-01 IErMin= 4 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.363D+00-0.860D+00 0.161D+01 Coeff: -0.112D+00 0.363D+00-0.860D+00 0.161D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=6.07D-06 DE=-9.29D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.463065920837522E-01 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.463065920837522E-01 IErMin= 5 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-01-0.730D-01 0.178D+00-0.408D+00 0.128D+01 Coeff: 0.224D-01-0.730D-01 0.178D+00-0.408D+00 0.128D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.04D-06 DE=-3.64D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.463065920750267E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.463065920750267E-01 IErMin= 6 ErrMin= 7.95D-08 ErrMax= 7.95D-08 EMaxC= 1.00D-01 BMatC= 1.81D-13 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-02 0.176D-01-0.441D-01 0.119D+00-0.616D+00 0.153D+01 Coeff: -0.537D-02 0.176D-01-0.441D-01 0.119D+00-0.616D+00 0.153D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=8.35D-08 MaxDP=6.63D-07 DE=-8.73D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.463065920727814E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.463065920727814E-01 IErMin= 7 ErrMin= 4.08D-08 ErrMax= 4.08D-08 EMaxC= 1.00D-01 BMatC= 4.45D-14 BMatP= 1.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-03 0.203D-02-0.396D-02-0.412D-02 0.179D+00-0.111D+01 Coeff-Com: 0.194D+01 Coeff: -0.647D-03 0.203D-02-0.396D-02-0.412D-02 0.179D+00-0.111D+01 Coeff: 0.194D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=6.85D-08 MaxDP=5.71D-07 DE=-2.25D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.463065920719714E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.463065920719714E-01 IErMin= 8 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 4.51D-15 BMatP= 4.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-03-0.289D-02 0.656D-02-0.924D-02-0.429D-01 0.500D+00 Coeff-Com: -0.119D+01 0.174D+01 Coeff: 0.900D-03-0.289D-02 0.656D-02-0.924D-02-0.429D-01 0.500D+00 Coeff: -0.119D+01 0.174D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=1.81D-07 DE=-8.10D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.463065920720567E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.94D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.463065920719714E-01 IErMin= 9 ErrMin= 1.94D-09 ErrMax= 1.94D-09 EMaxC= 1.00D-01 BMatC= 2.87D-16 BMatP= 4.51D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-03 0.122D-02-0.289D-02 0.519D-02 0.331D-02-0.136D+00 Coeff-Com: 0.381D+00-0.772D+00 0.152D+01 Coeff: -0.376D-03 0.122D-02-0.289D-02 0.519D-02 0.331D-02-0.136D+00 Coeff: 0.381D+00-0.772D+00 0.152D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=3.07D-08 DE= 8.53D-14 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=4.00D-09 MaxDP=3.07D-08 DE= 8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.463065920721E-01 A.U. after 10 cycles Convg = 0.3996D-08 -V/T = 1.0009 KE=-4.958840659932D+01 PE=-1.690932600168D+02 EE= 9.893165782632D+01 Leave Link 502 at Fri May 8 10:43:45 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 Fri May 8 10:43:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:43:45 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 Fri May 8 10:43:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.46876806D-02 2.08628249D-01-3.56764228D-02 Cartesian Forces: Max 0.033693775 RMS 0.008116873 Leave Link 716 at Fri May 8 10:43:46 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.046306592072 ONIOM: gridpoint 2 method: high system: model energy: -230.766294127513 ONIOM: gridpoint 3 method: low system: real energy: -0.014090015221 ONIOM: extrapolated energy = -230.826690734807 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.48236366D-02 2.10597072D-01-3.59982537D-02 ONIOM: Dipole moment (Debye): X= 0.0631 Y= 0.5353 Z= -0.0915 Tot= 0.5467 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:43:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.48236366D-02 2.10597072D-01-3.59982537D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027651 0.000000999 -0.000014741 2 1 -0.000012929 0.000021644 0.000019695 3 1 -0.000007039 0.000012672 -0.000000174 4 6 -0.000079668 0.000013434 -0.000030450 5 1 -0.000002838 -0.000013409 0.000003645 6 1 0.000008746 -0.000023870 -0.000002183 7 6 -0.000005027 0.000039087 0.000013136 8 1 0.000020609 -0.000016332 0.000012064 9 1 0.000005945 0.000002057 0.000014804 10 6 0.000053799 0.000057161 0.000026718 11 1 0.000019966 -0.000016183 0.000009400 12 1 0.000018517 -0.000034015 -0.000008147 13 6 0.000063822 0.000015107 -0.000059138 14 1 -0.000011066 -0.000029878 -0.000017711 15 1 -0.000020053 -0.000008612 0.000004715 16 6 -0.000006586 0.000037189 0.000080803 17 1 -0.000008931 -0.000009545 -0.000024421 18 1 -0.000010348 -0.000017948 0.000006382 19 6 0.000005955 0.000084990 -0.000020385 20 1 -0.000009323 0.000005109 0.000003525 21 1 -0.000030187 -0.000009355 -0.000024113 22 6 0.000042846 -0.000063842 -0.000023856 23 1 -0.000004564 0.000012062 0.000007982 24 1 0.000007687 0.000011671 -0.000005680 25 6 -0.000039999 0.000050490 0.000053396 26 6 -0.000054610 -0.000027885 -0.000010269 27 6 0.000031596 -0.000032767 -0.000015164 28 6 0.000049650 -0.000017449 -0.000030577 29 1 0.000000662 -0.000002827 -0.000002388 30 6 -0.000037578 -0.000008587 0.000018580 31 1 -0.000003827 -0.000003961 0.000006587 32 6 0.000038853 -0.000026925 0.000008965 33 1 -0.000004160 -0.000000811 -0.000001067 34 1 0.000007730 0.000000528 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084990 RMS 0.000027805 Leave Link 716 at Fri May 8 10:43:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088815 RMS 0.000017558 Search for a local minimum. Step number 26 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17558D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 23 24 25 26 DE= -1.23D-06 DEPred=-9.44D-07 R= 1.30D+00 SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.5227D+00 5.7680D-02 Trust test= 1.30D+00 RLast= 1.92D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00169 0.00294 0.00391 0.00508 0.00923 Eigenvalues --- 0.01192 0.01698 0.01787 0.01962 0.02026 Eigenvalues --- 0.02070 0.02172 0.02463 0.02595 0.02774 Eigenvalues --- 0.03088 0.03431 0.03583 0.03849 0.04057 Eigenvalues --- 0.04347 0.04656 0.04747 0.04820 0.04866 Eigenvalues --- 0.04947 0.05079 0.05395 0.05993 0.06255 Eigenvalues --- 0.06829 0.08095 0.08335 0.08448 0.08550 Eigenvalues --- 0.08675 0.08850 0.08983 0.09076 0.09308 Eigenvalues --- 0.09567 0.11510 0.11947 0.12238 0.12831 Eigenvalues --- 0.13181 0.13404 0.13914 0.15802 0.15852 Eigenvalues --- 0.15880 0.15902 0.17184 0.20134 0.21083 Eigenvalues --- 0.22101 0.22691 0.22862 0.23317 0.23711 Eigenvalues --- 0.25145 0.27553 0.28197 0.30644 0.31384 Eigenvalues --- 0.33102 0.33954 0.35784 0.36387 0.36589 Eigenvalues --- 0.36940 0.37157 0.37187 0.37205 0.37218 Eigenvalues --- 0.37229 0.37231 0.37236 0.37246 0.37259 Eigenvalues --- 0.37301 0.37363 0.37516 0.37644 0.37806 Eigenvalues --- 0.39085 0.40916 0.41254 0.42563 0.44808 Eigenvalues --- 0.45501 0.47253 0.48260 0.52830 0.54898 Eigenvalues --- 0.598221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.29277451D-07. DIIS coeffs: 0.99769 0.06588 -0.05200 -0.04304 0.03146 Iteration 1 RMS(Cart)= 0.00041668 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12181 0.00002 0.00000 0.00008 0.00009 2.12190 R2 2.12174 0.00000 -0.00001 -0.00001 -0.00002 2.12172 R3 2.89172 0.00002 0.00001 0.00000 0.00001 2.89173 R4 2.78297 0.00006 -0.00008 0.00027 0.00019 2.78316 R5 2.11980 0.00000 0.00001 -0.00002 -0.00001 2.11979 R6 2.12071 -0.00002 0.00000 -0.00007 -0.00008 2.12064 R7 2.87528 0.00009 0.00006 0.00012 0.00018 2.87546 R8 2.12155 0.00002 0.00001 0.00007 0.00009 2.12164 R9 2.12079 0.00000 0.00002 0.00000 0.00002 2.12081 R10 2.87813 0.00005 0.00003 0.00005 0.00008 2.87821 R11 2.11866 -0.00002 0.00002 -0.00008 -0.00006 2.11860 R12 2.12341 0.00003 -0.00002 0.00015 0.00013 2.12354 R13 2.87252 -0.00005 0.00006 -0.00014 -0.00008 2.87244 R14 2.11868 -0.00004 0.00000 -0.00009 -0.00009 2.11859 R15 2.12348 0.00001 -0.00002 0.00006 0.00004 2.12352 R16 2.87837 -0.00008 -0.00014 -0.00010 -0.00024 2.87813 R17 2.12153 0.00003 0.00002 0.00011 0.00013 2.12165 R18 2.12080 -0.00002 -0.00004 -0.00005 -0.00009 2.12071 R19 2.87558 -0.00006 -0.00013 -0.00008 -0.00022 2.87536 R20 2.12068 -0.00001 -0.00005 -0.00005 -0.00010 2.12058 R21 2.11983 -0.00003 -0.00002 -0.00002 -0.00004 2.11979 R22 2.89166 0.00006 -0.00008 0.00025 0.00017 2.89183 R23 2.12193 -0.00001 0.00000 -0.00004 -0.00004 2.12190 R24 2.12175 0.00000 -0.00001 0.00000 0.00000 2.12174 R25 2.78297 0.00006 -0.00001 0.00016 0.00015 2.78312 R26 2.65238 0.00003 0.00001 0.00005 0.00006 2.65244 R27 2.65238 -0.00001 0.00002 -0.00002 0.00000 2.65238 R28 2.63425 -0.00004 -0.00001 -0.00006 -0.00007 2.63418 R29 2.03328 0.00000 0.00001 0.00000 0.00001 2.03329 R30 2.63400 0.00003 -0.00001 0.00007 0.00006 2.63406 R31 2.03312 0.00000 0.00000 0.00001 0.00001 2.03313 R32 2.65217 0.00003 -0.00002 0.00007 0.00005 2.65222 R33 2.03312 0.00000 0.00000 0.00001 0.00001 2.03313 R34 2.65253 0.00001 0.00000 0.00004 0.00004 2.65258 R35 2.03330 0.00000 0.00000 0.00000 -0.00001 2.03329 A1 1.87141 0.00000 -0.00002 0.00000 -0.00001 1.87140 A2 1.90537 -0.00002 0.00003 -0.00021 -0.00018 1.90519 A3 1.92841 0.00001 -0.00002 0.00015 0.00013 1.92854 A4 1.89686 -0.00001 0.00004 -0.00012 -0.00008 1.89678 A5 1.93502 0.00001 -0.00002 0.00013 0.00011 1.93512 A6 1.92557 0.00001 -0.00001 0.00004 0.00003 1.92560 A7 1.89792 0.00000 -0.00001 -0.00006 -0.00007 1.89785 A8 1.87874 -0.00001 0.00001 -0.00005 -0.00005 1.87870 A9 1.99804 -0.00001 -0.00004 -0.00023 -0.00027 1.99777 A10 1.87057 0.00000 -0.00003 0.00010 0.00007 1.87064 A11 1.91238 0.00001 0.00007 0.00012 0.00019 1.91257 A12 1.90186 0.00001 0.00001 0.00014 0.00014 1.90201 A13 1.89948 0.00000 -0.00005 -0.00008 -0.00012 1.89936 A14 1.89696 -0.00001 0.00004 0.00016 0.00020 1.89716 A15 1.98181 0.00003 0.00004 -0.00003 0.00001 1.98182 A16 1.86298 0.00000 -0.00006 -0.00004 -0.00010 1.86288 A17 1.92215 -0.00002 0.00002 -0.00020 -0.00018 1.92197 A18 1.89659 -0.00001 0.00000 0.00020 0.00020 1.89679 A19 1.90924 0.00000 0.00005 0.00022 0.00027 1.90951 A20 1.90526 0.00000 -0.00006 -0.00003 -0.00009 1.90518 A21 1.97213 0.00004 0.00007 0.00009 0.00017 1.97230 A22 1.86308 0.00001 -0.00003 0.00012 0.00009 1.86318 A23 1.90937 -0.00002 0.00001 -0.00012 -0.00012 1.90926 A24 1.90157 -0.00002 -0.00006 -0.00028 -0.00034 1.90123 A25 1.90932 0.00001 0.00003 0.00000 0.00004 1.90936 A26 1.90150 -0.00001 0.00006 -0.00026 -0.00020 1.90130 A27 1.97232 -0.00002 0.00003 -0.00013 -0.00010 1.97222 A28 1.86311 0.00000 -0.00001 0.00012 0.00011 1.86322 A29 1.90938 0.00000 -0.00001 0.00010 0.00009 1.90947 A30 1.90502 0.00002 -0.00011 0.00019 0.00007 1.90509 A31 1.92185 0.00000 0.00004 0.00002 0.00006 1.92191 A32 1.89671 0.00000 0.00003 0.00008 0.00011 1.89682 A33 1.98179 -0.00001 -0.00020 0.00000 -0.00021 1.98158 A34 1.86308 0.00000 0.00004 -0.00009 -0.00005 1.86303 A35 1.89944 0.00000 0.00006 -0.00004 0.00001 1.89945 A36 1.89713 0.00000 0.00006 0.00003 0.00008 1.89722 A37 1.90192 -0.00001 0.00005 0.00002 0.00007 1.90199 A38 1.91260 -0.00002 -0.00003 -0.00012 -0.00016 1.91244 A39 1.99783 0.00004 -0.00005 0.00000 -0.00005 1.99778 A40 1.87051 0.00001 0.00004 0.00013 0.00017 1.87068 A41 1.87858 0.00000 0.00004 0.00010 0.00014 1.87873 A42 1.89807 -0.00002 -0.00004 -0.00011 -0.00015 1.89791 A43 1.90523 0.00000 -0.00004 -0.00005 -0.00008 1.90514 A44 1.89690 -0.00001 -0.00003 -0.00004 -0.00007 1.89683 A45 1.92564 0.00000 -0.00003 -0.00002 -0.00005 1.92559 A46 1.87137 0.00000 0.00003 0.00007 0.00011 1.87147 A47 1.92849 0.00001 0.00003 -0.00004 -0.00001 1.92848 A48 1.93502 0.00001 0.00003 0.00008 0.00011 1.93512 A49 2.09396 -0.00002 -0.00002 -0.00005 -0.00006 2.09389 A50 2.09035 0.00002 0.00003 0.00016 0.00019 2.09053 A51 2.08159 0.00000 -0.00001 -0.00004 -0.00004 2.08154 A52 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A53 2.09386 0.00000 0.00001 -0.00002 -0.00002 2.09385 A54 2.08874 0.00000 -0.00001 0.00001 0.00000 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0.00025 0.00027 0.24358 D99 -3.09674 0.00000 0.00004 0.00000 0.00004 -3.09670 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001896 0.001800 NO RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.001246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 10:43:46 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 -2.851962 -0.160069 0.566793 2 1 0 -3.143295 -0.098584 1.649456 3 1 0 -3.644600 -0.758090 0.042675 4 6 0 -2.828323 1.249739 -0.027777 5 1 0 -2.868435 1.169980 -1.145965 6 1 0 -3.764898 1.773240 0.300994 7 6 0 -1.624561 2.085919 0.381012 8 1 0 -1.253270 1.723858 1.376782 9 1 0 -1.956925 3.147908 0.526723 10 6 0 -0.493856 2.064305 -0.639195 11 1 0 -0.564821 2.972118 -1.293213 12 1 0 -0.619233 1.171377 -1.309806 13 6 0 0.883448 2.010325 0.001593 14 1 0 1.184694 3.040893 0.324182 15 1 0 0.828387 1.382756 0.932110 16 6 0 1.948697 1.438391 -0.924573 17 1 0 1.466191 0.863135 -1.759312 18 1 0 2.507086 2.288696 -1.398474 19 6 0 2.946588 0.533416 -0.217167 20 1 0 3.963786 0.692640 -0.663495 21 1 0 3.011364 0.819322 0.865595 22 6 0 2.626583 -0.959965 -0.313101 23 1 0 2.882119 -1.326113 -1.343368 24 1 0 3.282418 -1.515416 0.409384 25 6 0 1.203145 -1.198076 -0.019569 26 6 0 0.288766 -1.365390 -1.071254 27 6 0 0.721384 -1.019558 1.286598 28 6 0 -1.073785 -1.172245 -0.849349 29 1 0 0.645662 -1.544274 -2.070425 30 6 0 -0.639671 -0.814309 1.506413 31 1 0 1.414835 -0.928711 2.104157 32 6 0 -1.532331 -0.798090 0.423260 33 1 0 -1.759629 -1.199369 -1.677849 34 1 0 -0.988808 -0.569673 2.494322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122860 0.000000 3 H 1.122766 1.807761 0.000000 4 C 1.530239 2.174924 2.168560 0.000000 5 H 2.168604 3.082075 2.394317 1.121747 0.000000 6 H 2.154480 2.389240 2.547319 1.122193 1.805896 7 C 2.566221 2.947466 3.504770 1.521626 2.172056 8 H 2.600207 2.639667 3.695723 2.162953 3.046275 9 H 3.427157 3.634242 4.282449 2.160983 2.746076 10 C 3.458745 4.115281 4.284629 2.546976 2.587520 11 H 4.301306 4.973635 5.018375 3.113094 2.928484 12 H 3.206159 4.091568 3.834696 2.555351 2.255162 13 C 4.356989 4.835040 5.307451 3.789011 4.012443 14 H 5.157481 5.508553 6.150903 4.408675 4.699948 15 H 4.007335 4.299210 5.038048 3.782936 4.246194 16 C 5.274996 5.909002 6.086466 4.864130 4.829682 17 H 5.010405 5.813085 5.656474 4.646560 4.388545 18 H 6.211128 6.849510 7.014488 5.605785 5.496500 19 C 5.892258 6.400811 6.721552 5.822250 5.923038 20 H 6.978190 7.515742 7.777584 6.844504 6.865848 21 H 5.952065 6.271907 6.889650 5.923286 6.224257 22 C 5.606114 6.155088 6.284510 5.892386 5.951938 23 H 6.155328 6.838819 6.696404 6.401168 6.272027 24 H 6.284296 6.695893 6.977936 6.721485 6.889373 25 C 4.226722 4.783939 4.868068 4.716419 4.842957 26 C 3.741681 4.559179 4.132919 4.200476 4.049890 27 C 3.745083 3.989436 4.547255 4.413357 4.857803 28 C 2.488348 3.417550 2.752511 3.101515 2.965598 29 H 4.593944 5.503066 4.846609 4.903825 4.535492 30 C 2.491013 2.607845 3.342945 3.377015 3.992481 31 H 4.599985 4.655364 5.465958 5.224479 5.771846 32 C 1.472786 2.141978 2.146654 2.465083 2.849727 33 H 2.704026 3.767920 2.589989 3.140538 2.669488 34 H 2.711916 2.361681 3.619296 3.613179 4.450965 6 7 8 9 10 6 H 0.000000 7 C 2.164535 0.000000 8 H 2.732771 1.122721 0.000000 9 H 2.282418 1.122283 1.801569 0.000000 10 C 3.415903 1.523083 2.181004 2.161974 0.000000 11 H 3.770848 2.170582 3.026713 2.298048 1.121115 12 H 3.584987 2.169318 2.815137 3.011468 1.123726 13 C 4.664009 2.537673 2.557102 3.104445 1.520030 14 H 5.109398 2.967680 2.964155 3.149960 2.167799 15 H 4.652854 2.610575 2.155778 3.322358 2.163755 16 C 5.853145 3.859018 3.953520 4.503620 2.537573 17 H 5.695388 3.953345 4.239268 4.707852 2.557197 18 H 6.518563 4.503132 4.707585 4.936803 3.103628 19 C 6.844685 4.864514 4.647218 5.606549 3.789247 20 H 7.863236 5.853361 5.695946 6.519185 4.663971 21 H 6.866328 4.830206 4.389373 5.497367 4.012598 22 C 6.978435 5.275550 5.011174 6.211962 4.357716 23 H 7.516166 5.909790 5.814033 6.850581 4.836115 24 H 7.777640 6.086778 5.656962 7.015061 5.307935 25 C 5.797666 4.352127 4.064661 5.401116 3.729194 26 C 5.307190 4.204929 4.232518 5.288338 3.544289 27 C 5.375674 3.995940 3.381379 5.011839 3.833498 28 C 4.152260 3.526014 3.657224 4.619224 3.294806 29 H 6.006877 4.933737 5.115649 5.961142 4.045834 30 C 4.232669 3.263105 2.614498 4.288836 3.593232 31 H 6.114047 4.614667 3.831968 5.520497 4.486338 32 C 3.407498 2.885792 2.710590 3.970124 3.224988 33 H 4.095526 3.879467 4.258218 4.878307 3.651377 34 H 4.243419 3.452887 2.564980 4.316145 4.123318 11 12 13 14 15 11 H 0.000000 12 H 1.801640 0.000000 13 C 2.167730 2.163713 0.000000 14 H 2.383591 3.069066 1.121108 0.000000 15 H 3.069066 2.677027 1.123716 1.801652 0.000000 16 C 2.967489 2.610358 1.523039 2.170507 2.169208 17 H 2.964805 2.155472 2.180922 3.027015 2.814347 18 H 3.148771 3.321164 2.161915 2.298274 3.011707 19 C 4.408531 3.783641 2.546697 3.112036 2.555190 20 H 5.108899 4.653060 3.415716 3.770032 3.585100 21 H 4.699371 4.247063 2.587086 2.926641 2.255498 22 C 5.158194 4.008910 3.458349 4.300237 3.205059 23 H 5.509873 4.300936 4.115267 4.973200 4.090671 24 H 6.151264 5.039579 4.283947 5.016738 3.833395 25 C 4.705146 3.255777 3.224360 4.252924 2.776118 26 C 4.426268 2.704913 3.591671 4.708000 3.443394 27 C 4.923742 3.652228 3.295103 4.198591 2.430684 28 C 4.199025 2.431297 3.831922 4.922239 3.649642 29 H 4.739950 3.090835 4.121284 5.200813 4.197155 30 C 4.709622 3.445933 3.544423 4.425897 2.704092 31 H 5.538739 4.494768 3.652544 4.356492 2.657159 32 C 4.254036 2.777781 3.728404 4.704236 3.253922 33 H 4.356238 2.656387 4.484253 5.536876 4.491891 34 H 5.202834 4.199909 4.046658 4.740233 3.091065 16 17 18 19 20 16 C 0.000000 17 H 1.122730 0.000000 18 H 1.122229 1.801635 0.000000 19 C 1.521575 2.162985 2.160939 0.000000 20 H 2.164460 2.732739 2.282447 1.122164 0.000000 21 H 2.171914 3.046247 2.745790 1.121745 1.805899 22 C 2.566231 2.600333 3.427260 1.530292 2.154528 23 H 2.947736 2.640202 3.634629 2.174933 2.389057 24 H 3.504744 3.695866 4.282611 2.168654 2.547713 25 C 2.885454 2.710072 3.969788 2.465097 3.407431 26 C 3.261606 2.612675 4.287232 3.376233 4.231728 27 C 3.526626 3.657436 4.619837 3.102350 4.153030 28 C 3.994557 3.379687 5.010218 4.412748 5.374892 29 H 3.450677 2.562358 4.313708 3.611873 4.241837 30 C 4.205235 4.232426 5.288580 4.200993 5.307655 31 H 3.880899 4.259077 4.879870 3.142073 4.097050 32 C 4.351559 4.063794 5.400356 4.716331 5.797466 33 H 4.612688 3.829683 5.518106 5.223468 6.112781 34 H 4.934583 5.115991 5.961997 4.904725 6.007781 21 22 23 24 25 21 H 0.000000 22 C 2.168696 0.000000 23 H 3.082064 1.122859 0.000000 24 H 2.394285 1.122778 1.807821 0.000000 25 C 2.850100 1.472764 2.141913 2.146645 0.000000 26 C 3.992104 2.490894 2.607886 3.343165 1.403612 27 C 2.966940 2.488448 3.417525 2.752141 1.403579 28 C 4.857553 3.745044 3.989601 4.547382 2.423554 29 H 4.450096 2.711763 2.361768 3.619775 2.153289 30 C 4.050858 3.741692 4.559188 4.132530 2.423193 31 H 2.671808 2.704153 3.767795 2.589275 2.151181 32 C 4.843227 4.226701 4.784052 4.867912 2.799807 33 H 5.771187 4.599860 4.655510 5.466139 3.395280 34 H 4.536897 4.594019 5.503104 4.846109 3.393994 26 27 28 29 30 26 C 0.000000 27 C 2.422030 0.000000 28 C 1.393949 2.794319 0.000000 29 H 1.075972 3.398627 2.141479 0.000000 30 C 2.794647 1.393885 2.422021 3.870232 0.000000 31 H 3.397345 1.075885 3.869850 4.289252 2.142751 32 C 2.423180 2.423558 1.403492 3.393952 1.403683 33 H 2.142766 3.869846 1.075886 2.461402 3.397367 34 H 3.870233 2.141437 3.398596 4.945530 1.075969 31 32 33 34 31 H 0.000000 32 C 3.395330 0.000000 33 H 4.945104 2.151127 0.000000 34 H 2.461431 2.153344 4.289254 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1023569 0.6420256 0.4986741 Leave Link 202 at Fri May 8 10:43:46 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 Fri May 8 10:43:46 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= 444.798606378 ECS= 5.717112876 EG= 0.598990334 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.114709589 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.1227388316 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:43:47 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:43:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:43:47 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 Fri May 8 10:43:48 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.140980416911134E-01 DIIS: error= 5.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.140980416911134E-01 IErMin= 1 ErrMin= 5.42D-05 ErrMax= 5.42D-05 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.00D-05 MaxDP=1.25D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.140986251362847E-01 Delta-E= -0.000000583445 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.140986251362847E-01 IErMin= 2 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D+00 0.160D+01 Coeff: -0.596D+00 0.160D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.15D-06 MaxDP=9.16D-05 DE=-5.83D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.140987616905477E-01 Delta-E= -0.000000136554 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.140987616905477E-01 IErMin= 3 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D+00-0.631D+00 0.143D+01 Coeff: 0.202D+00-0.631D+00 0.143D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.59D-05 DE=-1.37D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.140987652750937E-01 Delta-E= -0.000000003585 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.140987652750937E-01 IErMin= 4 ErrMin= 4.13D-07 ErrMax= 4.13D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-01 0.272D+00-0.689D+00 0.150D+01 Coeff: -0.852D-01 0.272D+00-0.689D+00 0.150D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=3.07D-06 DE=-3.58D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.140987653928732E-01 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.140987653928732E-01 IErMin= 5 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-01-0.948D-01 0.248D+00-0.691D+00 0.151D+01 Coeff: 0.295D-01-0.948D-01 0.248D+00-0.691D+00 0.151D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=1.66D-06 DE=-1.18D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.140987654064020E-01 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.140987654064020E-01 IErMin= 6 ErrMin= 9.54D-08 ErrMax= 9.54D-08 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-02 0.212D-01-0.573D-01 0.200D+00-0.795D+00 0.164D+01 Coeff: -0.657D-02 0.212D-01-0.573D-01 0.200D+00-0.795D+00 0.164D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=1.04D-06 DE=-1.35D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.140987654114042E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.140987654114042E-01 IErMin= 7 ErrMin= 4.33D-08 ErrMax= 4.33D-08 EMaxC= 1.00D-01 BMatC= 6.13D-14 BMatP= 2.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.618D-02-0.160D-01 0.356D-01 0.370D-01-0.739D+00 Coeff-Com: 0.168D+01 Coeff: -0.192D-02 0.618D-02-0.160D-01 0.356D-01 0.370D-01-0.739D+00 Coeff: 0.168D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=6.46D-07 DE=-5.00D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.140987654119726E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.140987654119726E-01 IErMin= 8 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 8.82D-15 BMatP= 6.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-03-0.179D-02 0.463D-02-0.131D-01 0.543D-01-0.276D-01 Coeff-Com: -0.380D+00 0.136D+01 Coeff: 0.557D-03-0.179D-02 0.463D-02-0.131D-01 0.543D-01-0.276D-01 Coeff: -0.380D+00 0.136D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=8.93D-09 MaxDP=1.80D-07 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=8.93D-09 MaxDP=1.80D-07 DE=-5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.140987654120E-01 A.U. after 9 cycles Convg = 0.8931D-08 -V/T = 0.9999 KE=-1.241986528927D+02 PE=-8.785582327519D+02 EE= 4.756200480476D+02 Leave Link 502 at Fri May 8 10:43:48 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 Fri May 8 10:43:48 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 Fri May 8 10:43:48 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 Fri May 8 10:43:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.82689193D-02 2.38863367D-01-4.08723224D-02 Cartesian Forces: Max 0.017402286 RMS 0.005660683 Leave Link 716 at Fri May 8 10:43:48 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:43:49 2009, MaxMem= 157286400 cpu: 0.0 (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 203.2945956508 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:43:49 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 6.303D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:43:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:43:49 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= -231.077394252078 Leave Link 401 at Fri May 8 10:43:50 2009, MaxMem= 157286400 cpu: 0.7 (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 Fri May 8 10:43:52 2009, MaxMem= 157286400 cpu: 2.0 (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 -230.766280 ITN= 1 MaxIt= 64 E= -230.7662798261 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7662799045 DE=-7.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7662799141 DE=-9.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7662799160 ( 1) 0.9366445 ( 3)-0.1585944 ( 31)-0.1485740 ( 17) 0.1393308 ( 13)-0.1170411 ( 36) 0.1136905 ( 64) 0.1127599 ( 60)-0.0422340 ( 29)-0.0413767 ( 101)-0.0399318 ( 67) 0.0343599 ( 69)-0.0343461 ( 42)-0.0343104 ( 40)-0.0331231 ( 11)-0.0322856 ( 14)-0.0316512 ( 78)-0.0315926 ( 105)-0.0272412 ( 142)-0.0263752 ( 135) 0.0148692 ( 171) 0.0145584 ( 57)-0.0140104 ( 53)-0.0137589 ( 160) 0.0127401 ( 50)-0.0115420 ( 51)-0.0112744 ( 91) 0.0111619 ( 84) 0.0108821 ( 145) 0.0106662 ( 116) 0.0103083 ( 163)-0.0100855 ( 98) 0.0095836 ( 133) 0.0088582 ( 110) 0.0078755 ( 131)-0.0077484 ( 122)-0.0071912 ( 146) 0.0071342 ( 55)-0.0068935 ( 46)-0.0067298 ( 126)-0.0064630 ( 93) 0.0064478 ( 82) 0.0059916 ( 121)-0.0059660 ( 175)-0.0050577 ( 128)-0.0041850 ( 119)-0.0038381 ( 158) 0.0017843 ( 162) 0.0017516 ( 70) 0.0003852 ( 71) 0.0003650 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195763D+01 2 0.134808D-06 0.189717D+01 3 0.153180D-06 0.456229D-08 0.189078D+01 4 -0.278698D-05 -0.110505D-05 -0.194379D-05 0.110571D+00 5 -0.252671D-06 -0.569417D-06 -0.124518D-05 -0.686048D-08 0.103995D+00 6 0.578296D-06 0.736756D-07 -0.121356D-05 0.290700D-06 -0.185386D-06 6 6 0.398618D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:44:01 2009, MaxMem= 157286400 cpu: 8.5 (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 Fri May 8 10:44:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434784 TIMES. Leave Link 702 at Fri May 8 10:44:04 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= 877470 KCalc= 0 KAssym= 607389 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 10:44:12 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.13997860D-02 1.80447494D-01-3.08882143D-02 Cartesian Forces: Max 0.015594237 RMS 0.003441937 Leave Link 716 at Fri May 8 10:44:12 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:44:12 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= 85.975607934 ECS= 2.332404798 EG= 0.203224253 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.511236985 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 119.7956588198 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:44:13 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 Fri May 8 10:44:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:44:13 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. Leave Link 401 at Fri May 8 10:44:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.463123487919574E-01 DIIS: error= 3.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.463123487919574E-01 IErMin= 1 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.07D-05 MaxDP=6.62D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.463122504004474E-01 Delta-E= -0.000000098392 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.463122504004474E-01 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 4.43D-09 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D+00 0.159D+01 Coeff: -0.589D+00 0.159D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=5.23D-05 DE=-9.84D-08 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.463122241763614E-01 Delta-E= -0.000000026224 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.463122241763614E-01 IErMin= 3 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 4.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D+00-0.803D+00 0.155D+01 Coeff: 0.250D+00-0.803D+00 0.155D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.29D-05 DE=-2.62D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.463122229034809E-01 Delta-E= -0.000000001273 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.463122229034809E-01 IErMin= 4 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D+00 0.462D+00-0.962D+00 0.164D+01 Coeff: -0.142D+00 0.462D+00-0.962D+00 0.164D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=2.93D-06 DE=-1.27D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.463122228557040E-01 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.463122228557040E-01 IErMin= 5 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 6.28D-13 BMatP= 5.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00-0.328D+00 0.692D+00-0.134D+01 0.188D+01 Coeff: 0.100D+00-0.328D+00 0.692D+00-0.134D+01 0.188D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.66D-06 DE=-4.78D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.463122228464812E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 6.51D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.463122228464812E-01 IErMin= 6 ErrMin= 6.51D-08 ErrMax= 6.51D-08 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 6.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-01 0.198D+00-0.420D+00 0.850D+00-0.164D+01 0.207D+01 Coeff: -0.607D-01 0.198D+00-0.420D+00 0.850D+00-0.164D+01 0.207D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.03D-06 DE=-9.22D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.463122228446053E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.463122228446053E-01 IErMin= 7 ErrMin= 1.20D-08 ErrMax= 1.20D-08 EMaxC= 1.00D-01 BMatC= 5.36D-15 BMatP= 1.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01-0.462D-01 0.980D-01-0.204D+00 0.455D+00-0.770D+00 Coeff-Com: 0.145D+01 Coeff: 0.141D-01-0.462D-01 0.980D-01-0.204D+00 0.455D+00-0.770D+00 Coeff: 0.145D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=1.60D-07 DE=-1.88D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.463122228446338E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.76D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= 0.463122228446053E-01 IErMin= 8 ErrMin= 1.76D-09 ErrMax= 1.76D-09 EMaxC= 1.00D-01 BMatC= 2.77D-16 BMatP= 5.36D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-02 0.125D-01-0.266D-01 0.561D-01-0.129D+00 0.228D+00 Coeff-Com: -0.542D+00 0.141D+01 Coeff: -0.383D-02 0.125D-01-0.266D-01 0.561D-01-0.129D+00 0.228D+00 Coeff: -0.542D+00 0.141D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=1.93D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=2.67D-09 MaxDP=1.93D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.463122228446E-01 A.U. after 9 cycles Convg = 0.2675D-08 -V/T = 1.0009 KE=-4.958832661752D+01 PE=-1.690922489927D+02 EE= 9.893122901328D+01 Leave Link 502 at Fri May 8 10:44:13 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 Fri May 8 10:44:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 10:44:14 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 Fri May 8 10:44:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.47402849D-02 2.08723663D-01-3.57189681D-02 Cartesian Forces: Max 0.033676347 RMS 0.008113647 Leave Link 716 at Fri May 8 10:44:14 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.046312222845 ONIOM: gridpoint 2 method: high system: model energy: -230.766279916038 ONIOM: gridpoint 3 method: low system: real energy: -0.014098765412 ONIOM: extrapolated energy = -230.826690904294 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.49284204D-02 2.10587198D-01-3.60415687D-02 ONIOM: Dipole moment (Debye): X= 0.0634 Y= 0.5353 Z= -0.0916 Tot= 0.5467 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:44:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.49284204D-02 2.10587198D-01-3.60415687D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013772 -0.000034507 0.000006335 2 1 0.000010627 -0.000000569 -0.000004454 3 1 0.000003363 -0.000002431 -0.000000782 4 6 0.000009641 0.000021392 -0.000013461 5 1 0.000007460 0.000004330 0.000006735 6 1 0.000002583 -0.000001779 -0.000000085 7 6 0.000000754 0.000017119 0.000000368 8 1 0.000011047 -0.000003932 -0.000003355 9 1 0.000006291 -0.000017223 -0.000011405 10 6 -0.000008780 0.000006550 -0.000003108 11 1 -0.000011018 -0.000005638 0.000009668 12 1 -0.000008723 -0.000003049 0.000001347 13 6 -0.000020834 0.000025609 0.000008076 14 1 0.000000933 -0.000005148 -0.000002708 15 1 -0.000005579 0.000000283 0.000009827 16 6 -0.000014027 0.000002365 -0.000007278 17 1 0.000004816 0.000007369 -0.000002485 18 1 0.000003373 0.000008890 -0.000007208 19 6 0.000007436 -0.000021702 0.000016326 20 1 0.000015170 -0.000005797 -0.000001599 21 1 0.000002169 -0.000009005 -0.000002658 22 6 -0.000004306 -0.000003075 0.000005362 23 1 -0.000002071 0.000001207 0.000006314 24 1 -0.000005954 0.000008805 -0.000009570 25 6 0.000011303 -0.000010209 0.000030593 26 6 -0.000011867 0.000002461 -0.000005358 27 6 0.000038259 -0.000008982 -0.000025966 28 6 0.000007998 0.000004019 -0.000019788 29 1 -0.000000803 -0.000001220 0.000000376 30 6 -0.000035380 0.000008995 -0.000011781 31 1 -0.000003581 -0.000002073 0.000000830 32 6 -0.000022157 0.000018759 0.000027938 33 1 -0.000001320 -0.000002993 0.000002590 34 1 -0.000000594 0.000001179 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038259 RMS 0.000011812 Leave Link 716 at Fri May 8 10:44:14 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 0.000044579 RMS 0.000007974 Search for a local minimum. Step number 27 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79737D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 23 24 25 26 27 DE= -1.69D-07 DEPred=-2.00D-07 R= 8.47D-01 Trust test= 8.47D-01 RLast= 5.31D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00171 0.00262 0.00384 0.00509 0.00955 Eigenvalues --- 0.01201 0.01719 0.01820 0.01959 0.02045 Eigenvalues --- 0.02070 0.02157 0.02482 0.02597 0.02773 Eigenvalues --- 0.03079 0.03422 0.03574 0.03847 0.04056 Eigenvalues --- 0.04347 0.04645 0.04777 0.04810 0.04866 Eigenvalues --- 0.04991 0.05086 0.05399 0.06007 0.06231 Eigenvalues --- 0.06796 0.08173 0.08353 0.08450 0.08652 Eigenvalues --- 0.08671 0.08920 0.08967 0.09054 0.09376 Eigenvalues --- 0.09614 0.11417 0.11940 0.12211 0.12792 Eigenvalues --- 0.13171 0.13315 0.13924 0.15779 0.15849 Eigenvalues --- 0.15885 0.15903 0.17181 0.20160 0.21103 Eigenvalues --- 0.22414 0.22703 0.23073 0.23308 0.23715 Eigenvalues --- 0.24989 0.27634 0.28330 0.30854 0.31574 Eigenvalues --- 0.33797 0.34713 0.36286 0.36337 0.36731 Eigenvalues --- 0.36928 0.37162 0.37184 0.37204 0.37220 Eigenvalues --- 0.37229 0.37231 0.37235 0.37244 0.37259 Eigenvalues --- 0.37358 0.37410 0.37525 0.37666 0.38847 Eigenvalues --- 0.39250 0.40923 0.41272 0.42796 0.44653 Eigenvalues --- 0.45931 0.47511 0.49650 0.52319 0.54913 Eigenvalues --- 0.599421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.21704831D-08. DIIS coeffs: 0.85726 0.17452 -0.03725 0.00274 0.00274 Iteration 1 RMS(Cart)= 0.00017417 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12190 -0.00001 -0.00001 0.00000 -0.00001 2.12189 R2 2.12172 0.00000 0.00000 -0.00001 -0.00001 2.12171 R3 2.89173 0.00002 0.00000 0.00005 0.00005 2.89179 R4 2.78316 -0.00004 -0.00004 -0.00007 -0.00011 2.78305 R5 2.11979 -0.00001 0.00000 -0.00002 -0.00002 2.11977 R6 2.12064 0.00000 0.00001 -0.00002 -0.00002 2.12062 R7 2.87546 -0.00001 -0.00004 0.00004 -0.00001 2.87545 R8 2.12164 0.00000 -0.00001 0.00001 0.00000 2.12164 R9 2.12081 -0.00002 0.00000 -0.00004 -0.00004 2.12076 R10 2.87821 -0.00004 -0.00002 -0.00004 -0.00006 2.87815 R11 2.11860 -0.00001 0.00001 -0.00004 -0.00003 2.11857 R12 2.12354 0.00000 -0.00001 0.00002 0.00001 2.12355 R13 2.87244 0.00000 0.00002 0.00001 0.00003 2.87247 R14 2.11859 -0.00001 0.00001 -0.00004 -0.00003 2.11856 R15 2.12352 0.00001 -0.00001 0.00003 0.00002 2.12354 R16 2.87813 0.00002 0.00004 0.00000 0.00004 2.87816 R17 2.12165 0.00000 -0.00001 0.00001 0.00000 2.12165 R18 2.12071 0.00001 0.00001 0.00000 0.00001 2.12072 R19 2.87536 0.00004 0.00004 0.00004 0.00008 2.87544 R20 2.12058 0.00001 0.00000 0.00001 0.00002 2.12060 R21 2.11979 0.00000 0.00001 -0.00004 -0.00002 2.11977 R22 2.89183 0.00000 -0.00001 0.00000 -0.00001 2.89182 R23 2.12190 -0.00001 0.00000 -0.00003 -0.00002 2.12187 R24 2.12174 -0.00001 0.00000 -0.00003 -0.00003 2.12171 R25 2.78312 -0.00001 -0.00001 -0.00002 -0.00004 2.78308 R26 2.65244 0.00001 0.00000 0.00003 0.00003 2.65247 R27 2.65238 -0.00002 0.00000 -0.00004 -0.00005 2.65233 R28 2.63418 0.00000 0.00001 -0.00003 -0.00002 2.63416 R29 2.03329 0.00000 0.00000 0.00000 0.00000 2.03329 R30 2.63406 0.00002 0.00000 0.00004 0.00003 2.63409 R31 2.03313 0.00000 0.00000 0.00000 0.00000 2.03313 R32 2.65222 0.00001 -0.00001 0.00002 0.00002 2.65223 R33 2.03313 0.00000 0.00000 0.00000 0.00000 2.03313 R34 2.65258 -0.00002 -0.00001 -0.00002 -0.00003 2.65254 R35 2.03329 0.00000 0.00000 0.00000 0.00000 2.03329 A1 1.87140 0.00000 0.00000 0.00005 0.00005 1.87145 A2 1.90519 0.00000 0.00003 -0.00003 0.00000 1.90519 A3 1.92854 -0.00001 -0.00002 -0.00004 -0.00006 1.92849 A4 1.89678 0.00000 0.00001 0.00003 0.00004 1.89682 A5 1.93512 0.00000 -0.00002 0.00002 0.00000 1.93513 A6 1.92560 0.00001 0.00000 -0.00002 -0.00002 1.92557 A7 1.89785 0.00000 0.00001 0.00000 0.00002 1.89787 A8 1.87870 0.00000 0.00001 -0.00002 -0.00001 1.87869 A9 1.99777 0.00001 0.00003 -0.00004 -0.00001 1.99776 A10 1.87064 0.00000 -0.00001 0.00004 0.00004 1.87068 A11 1.91257 -0.00001 -0.00002 -0.00003 -0.00005 1.91252 A12 1.90201 0.00000 -0.00003 0.00005 0.00002 1.90203 A13 1.89936 0.00001 0.00001 0.00002 0.00003 1.89939 A14 1.89716 0.00000 -0.00002 0.00005 0.00003 1.89719 A15 1.98182 -0.00001 -0.00002 -0.00006 -0.00008 1.98174 A16 1.86288 0.00000 0.00001 0.00006 0.00007 1.86295 A17 1.92197 0.00000 0.00003 -0.00007 -0.00004 1.92193 A18 1.89679 0.00000 -0.00002 0.00001 0.00000 1.89679 A19 1.90951 0.00000 -0.00003 0.00000 -0.00002 1.90948 A20 1.90518 0.00000 0.00000 -0.00007 -0.00007 1.90511 A21 1.97230 -0.00003 -0.00001 -0.00002 -0.00003 1.97227 A22 1.86318 0.00000 -0.00001 0.00004 0.00003 1.86320 A23 1.90926 0.00002 0.00001 0.00008 0.00009 1.90935 A24 1.90123 0.00001 0.00004 -0.00003 0.00001 1.90124 A25 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A26 1.90130 -0.00001 0.00001 -0.00004 -0.00003 1.90127 A27 1.97222 0.00000 0.00002 0.00001 0.00003 1.97225 A28 1.86322 0.00000 -0.00001 0.00001 0.00000 1.86321 A29 1.90947 0.00000 0.00000 -0.00003 -0.00003 1.90943 A30 1.90509 0.00000 -0.00001 0.00005 0.00004 1.90513 A31 1.92191 0.00000 -0.00002 0.00005 0.00003 1.92194 A32 1.89682 -0.00001 -0.00001 -0.00004 -0.00004 1.89678 A33 1.98158 0.00002 0.00002 0.00005 0.00007 1.98165 A34 1.86303 0.00000 0.00000 -0.00004 -0.00004 1.86299 A35 1.89945 -0.00001 0.00000 -0.00001 -0.00001 1.89944 A36 1.89722 0.00000 0.00000 -0.00002 -0.00002 1.89720 A37 1.90199 0.00000 -0.00001 0.00003 0.00003 1.90202 A38 1.91244 0.00000 0.00003 -0.00001 0.00002 1.91246 A39 1.99778 0.00000 -0.00001 0.00006 0.00005 1.99783 A40 1.87068 0.00000 -0.00002 0.00003 0.00002 1.87069 A41 1.87873 -0.00001 -0.00003 -0.00002 -0.00005 1.87868 A42 1.89791 -0.00001 0.00002 -0.00008 -0.00006 1.89785 A43 1.90514 0.00000 0.00001 0.00000 0.00001 1.90515 A44 1.89683 0.00000 0.00001 -0.00004 -0.00004 1.89680 A45 1.92559 0.00000 -0.00001 -0.00001 -0.00002 1.92556 A46 1.87147 0.00000 0.00000 0.00002 0.00002 1.87149 A47 1.92848 0.00000 0.00001 0.00001 0.00002 1.92850 A48 1.93512 0.00000 0.00000 0.00002 0.00001 1.93514 A49 2.09389 0.00000 -0.00001 -0.00002 -0.00003 2.09387 A50 2.09053 0.00000 -0.00002 0.00001 -0.00001 2.09053 A51 2.08154 0.00000 0.00000 0.00001 0.00001 2.08156 A52 2.09553 0.00000 0.00000 0.00000 0.00001 2.09553 A53 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A54 2.08873 0.00000 0.00000 -0.00001 0.00000 2.08873 A55 2.09513 0.00000 0.00000 -0.00002 -0.00001 2.09512 A56 2.09055 0.00000 0.00000 0.00003 0.00003 2.09057 A57 2.09104 0.00000 0.00000 -0.00002 -0.00001 2.09103 A58 2.09514 0.00000 0.00000 -0.00002 -0.00002 2.09512 A59 2.09097 0.00000 0.00000 0.00003 0.00003 2.09100 A60 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A61 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A62 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A63 2.09384 0.00000 0.00000 0.00001 0.00001 2.09384 A64 2.09047 0.00000 0.00000 0.00001 0.00000 2.09048 A65 2.09395 0.00000 0.00000 -0.00002 -0.00002 2.09393 A66 2.08155 0.00000 0.00001 0.00001 0.00002 2.08157 D1 -2.82587 -0.00001 -0.00006 -0.00015 -0.00021 -2.82608 D2 -0.80484 0.00000 -0.00005 -0.00011 -0.00016 -0.80500 D3 1.31231 0.00000 -0.00006 -0.00008 -0.00014 1.31217 D4 -0.79017 0.00000 -0.00003 -0.00009 -0.00013 -0.79030 D5 1.23086 0.00000 -0.00003 -0.00005 -0.00008 1.23078 D6 -2.93518 0.00000 -0.00003 -0.00003 -0.00006 -2.93524 D7 1.33493 0.00000 -0.00005 -0.00006 -0.00012 1.33481 D8 -2.92723 0.00000 -0.00005 -0.00002 -0.00007 -2.92730 D9 -0.81008 0.00000 -0.00005 0.00000 -0.00005 -0.81013 D10 2.96069 0.00000 0.00001 -0.00004 -0.00004 2.96065 D11 -0.38060 0.00000 0.00004 -0.00004 -0.00001 -0.38061 D12 0.88824 0.00000 0.00003 -0.00009 -0.00006 0.88818 D13 -2.45305 0.00000 0.00006 -0.00009 -0.00003 -2.45309 D14 -1.21401 0.00000 0.00003 -0.00013 -0.00009 -1.21410 D15 1.72788 0.00000 0.00006 -0.00013 -0.00006 1.72782 D16 -0.46453 0.00001 -0.00006 0.00017 0.00011 -0.46442 D17 -2.48710 0.00000 -0.00007 0.00006 0.00000 -2.48711 D18 1.68272 0.00000 -0.00002 0.00005 0.00003 1.68275 D19 -2.60156 0.00000 -0.00008 0.00022 0.00014 -2.60142 D20 1.65905 -0.00001 -0.00009 0.00011 0.00002 1.65908 D21 -0.45431 0.00000 -0.00004 0.00010 0.00006 -0.45425 D22 1.63975 0.00001 -0.00005 0.00016 0.00011 1.63986 D23 -0.38282 0.00000 -0.00005 0.00005 -0.00001 -0.38283 D24 -2.49619 0.00000 -0.00001 0.00004 0.00003 -2.49615 D25 1.69303 0.00000 0.00017 -0.00042 -0.00026 1.69277 D26 -0.33996 0.00000 0.00019 -0.00043 -0.00023 -0.34019 D27 -2.45838 0.00000 0.00015 -0.00033 -0.00018 -2.45856 D28 -2.45538 0.00000 0.00020 -0.00050 -0.00030 -2.45568 D29 1.79482 0.00000 0.00023 -0.00050 -0.00028 1.79455 D30 -0.32360 0.00000 0.00018 -0.00040 -0.00022 -0.32382 D31 -0.42055 0.00000 0.00022 -0.00045 -0.00024 -0.42078 D32 -2.45353 0.00000 0.00025 -0.00046 -0.00021 -2.45375 D33 1.71123 0.00000 0.00020 -0.00036 -0.00016 1.71107 D34 -1.41339 0.00000 0.00002 -0.00009 -0.00007 -1.41346 D35 0.61737 0.00000 0.00001 -0.00009 -0.00009 0.61728 D36 2.73790 0.00000 0.00001 -0.00005 -0.00005 2.73786 D37 0.71853 -0.00001 -0.00002 -0.00004 -0.00006 0.71847 D38 2.74929 -0.00001 -0.00003 -0.00004 -0.00008 2.74921 D39 -1.41336 -0.00001 -0.00003 0.00000 -0.00004 -1.41340 D40 2.74915 0.00001 -0.00001 0.00004 0.00003 2.74918 D41 -1.50328 0.00000 -0.00002 0.00003 0.00001 -1.50327 D42 0.61726 0.00000 -0.00002 0.00007 0.00005 0.61731 D43 -0.32525 0.00001 -0.00009 0.00051 0.00041 -0.32483 D44 1.70975 0.00000 -0.00010 0.00046 0.00036 1.71011 D45 -2.45993 0.00001 -0.00009 0.00044 0.00035 -2.45958 D46 -2.45707 0.00000 -0.00010 0.00052 0.00042 -2.45666 D47 -0.42208 0.00000 -0.00011 0.00048 0.00036 -0.42172 D48 1.69143 0.00000 -0.00010 0.00046 0.00036 1.69178 D49 1.79315 0.00000 -0.00008 0.00049 0.00042 1.79357 D50 -2.45504 0.00000 -0.00009 0.00045 0.00036 -2.45468 D51 -0.34154 0.00000 -0.00008 0.00043 0.00036 -0.34118 D52 -2.49645 0.00000 -0.00002 0.00013 0.00011 -2.49634 D53 -0.45460 0.00000 -0.00003 0.00018 0.00015 -0.45446 D54 1.68242 0.00000 0.00002 0.00010 0.00012 1.68253 D55 1.63966 0.00000 -0.00001 0.00003 0.00002 1.63969 D56 -2.60167 0.00000 -0.00002 0.00008 0.00006 -2.60161 D57 -0.46465 0.00000 0.00003 0.00000 0.00003 -0.46462 D58 -0.38317 0.00000 -0.00002 0.00011 0.00009 -0.38308 D59 1.65868 0.00000 -0.00003 0.00015 0.00013 1.65880 D60 -2.48749 0.00000 0.00002 0.00007 0.00010 -2.48739 D61 1.31291 0.00000 0.00001 -0.00025 -0.00024 1.31267 D62 -2.93448 0.00000 0.00001 -0.00024 -0.00023 -2.93471 D63 -0.80935 0.00000 0.00000 -0.00025 -0.00025 -0.80961 D64 -0.80425 0.00000 0.00004 -0.00031 -0.00027 -0.80452 D65 1.23154 0.00000 0.00004 -0.00030 -0.00026 1.23128 D66 -2.92652 0.00000 0.00003 -0.00031 -0.00028 -2.92680 D67 -2.82538 0.00000 0.00006 -0.00029 -0.00023 -2.82561 D68 -0.78959 0.00000 0.00006 -0.00028 -0.00022 -0.78981 D69 1.33554 0.00000 0.00005 -0.00030 -0.00024 1.33530 D70 1.72651 0.00000 -0.00007 0.00028 0.00021 1.72672 D71 -1.21538 0.00000 0.00003 0.00028 0.00031 -1.21507 D72 -0.38186 0.00000 -0.00008 0.00027 0.00020 -0.38166 D73 2.95943 0.00000 0.00002 0.00028 0.00030 2.95973 D74 -2.45437 0.00000 -0.00007 0.00023 0.00016 -2.45421 D75 0.88692 0.00000 0.00003 0.00023 0.00026 0.88719 D76 -2.78973 0.00000 0.00002 0.00004 0.00006 -2.78967 D77 0.24340 0.00000 0.00006 0.00006 0.00012 0.24352 D78 0.15319 0.00000 -0.00008 0.00003 -0.00004 0.15315 D79 -3.09686 0.00000 -0.00004 0.00005 0.00001 -3.09685 D80 2.77986 0.00000 -0.00004 -0.00006 -0.00010 2.77976 D81 -0.23953 0.00000 -0.00004 -0.00005 -0.00010 -0.23962 D82 -0.16345 0.00000 0.00006 -0.00006 0.00000 -0.16344 D83 3.10035 0.00000 0.00006 -0.00004 0.00001 3.10036 D84 0.01025 0.00000 0.00004 -0.00001 0.00003 0.01028 D85 3.02941 0.00000 0.00005 0.00008 0.00012 3.02953 D86 -3.02320 0.00000 0.00001 -0.00003 -0.00003 -3.02323 D87 -0.00404 0.00000 0.00001 0.00005 0.00007 -0.00397 D88 0.01025 0.00000 -0.00001 0.00006 0.00006 0.01031 D89 -3.02336 0.00000 -0.00003 0.00003 0.00000 -3.02336 D90 3.02961 0.00000 0.00000 0.00005 0.00005 3.02966 D91 -0.00400 0.00000 -0.00002 0.00002 0.00000 -0.00400 D92 2.77987 0.00000 0.00004 0.00001 0.00005 2.77993 D93 -0.16344 0.00000 0.00001 0.00002 0.00003 -0.16341 D94 -0.23932 0.00000 0.00004 -0.00008 -0.00004 -0.23936 D95 3.10056 0.00000 0.00001 -0.00007 -0.00007 3.10049 D96 -2.78972 0.00000 -0.00006 -0.00004 -0.00010 -2.78982 D97 0.15319 0.00000 -0.00003 -0.00004 -0.00007 0.15312 D98 0.24358 0.00000 -0.00004 -0.00001 -0.00005 0.24353 D99 -3.09670 0.00000 -0.00001 -0.00001 -0.00002 -3.09672 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.611133D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1229 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1228 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5302 -DE/DX = 0.0 ! ! R4 R(1,32) 1.4728 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1217 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1222 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5216 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1227 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1223 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5231 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1211 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1237 -DE/DX = 0.0 ! ! R13 R(10,13) 1.52 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1211 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1237 -DE/DX = 0.0 ! ! R16 R(13,16) 1.523 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1227 -DE/DX = 0.0 ! ! R18 R(16,18) 1.1222 -DE/DX = 0.0 ! ! R19 R(16,19) 1.5216 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1222 -DE/DX = 0.0 ! ! R21 R(19,21) 1.1217 -DE/DX = 0.0 ! ! R22 R(19,22) 1.5303 -DE/DX = 0.0 ! ! R23 R(22,23) 1.1229 -DE/DX = 0.0 ! ! R24 R(22,24) 1.1228 -DE/DX = 0.0 ! ! R25 R(22,25) 1.4728 -DE/DX = 0.0 ! ! R26 R(25,26) 1.4036 -DE/DX = 0.0 ! ! R27 R(25,27) 1.4036 -DE/DX = 0.0 ! ! R28 R(26,28) 1.3939 -DE/DX = 0.0 ! ! R29 R(26,29) 1.076 -DE/DX = 0.0 ! ! R30 R(27,30) 1.3939 -DE/DX = 0.0 ! ! R31 R(27,31) 1.0759 -DE/DX = 0.0 ! ! R32 R(28,32) 1.4035 -DE/DX = 0.0 ! ! R33 R(28,33) 1.0759 -DE/DX = 0.0 ! ! R34 R(30,32) 1.4037 -DE/DX = 0.0 ! ! R35 R(30,34) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.2233 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1594 -DE/DX = 0.0 ! ! A3 A(2,1,32) 110.4974 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6776 -DE/DX = 0.0 ! ! A5 A(3,1,32) 110.8744 -DE/DX = 0.0 ! ! A6 A(4,1,32) 110.3287 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7389 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.6414 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.4638 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.1796 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.5824 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.9769 -DE/DX = 0.0 ! ! A13 A(4,7,8) 108.8252 -DE/DX = 0.0 ! ! A14 A(4,7,9) 108.6994 -DE/DX = 0.0 ! ! A15 A(4,7,10) 113.5499 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.735 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.121 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6781 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.4068 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.1586 -DE/DX = 0.0 ! ! A21 A(7,10,13) 113.0043 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.7521 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.3924 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.9326 -DE/DX = 0.0 ! ! A25 A(10,13,14) 109.3981 -DE/DX = 0.0 ! ! A26 A(10,13,15) 108.9364 -DE/DX = 0.0 ! ! A27 A(10,13,16) 113.0 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.7544 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.4044 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.1538 -DE/DX = 0.0 ! ! A31 A(13,16,17) 110.1172 -DE/DX = 0.0 ! ! A32 A(13,16,18) 108.6796 -DE/DX = 0.0 ! ! A33 A(13,16,19) 113.5363 -DE/DX = 0.0 ! ! A34 A(17,16,18) 106.7438 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.8306 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.7025 -DE/DX = 0.0 ! ! A37 A(16,19,20) 108.9762 -DE/DX = 0.0 ! ! A38 A(16,19,21) 109.575 -DE/DX = 0.0 ! ! A39 A(16,19,22) 114.4644 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.182 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.6431 -DE/DX = 0.0 ! ! A42 A(21,19,22) 108.7425 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.1566 -DE/DX = 0.0 ! ! A44 A(19,22,24) 108.6806 -DE/DX = 0.0 ! ! A45 A(19,22,25) 110.3279 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.2276 -DE/DX = 0.0 ! ! A47 A(23,22,25) 110.4938 -DE/DX = 0.0 ! ! A48 A(24,22,25) 110.8745 -DE/DX = 0.0 ! ! A49 A(22,25,26) 119.9713 -DE/DX = 0.0 ! ! A50 A(22,25,27) 119.7788 -DE/DX = 0.0 ! ! A51 A(26,25,27) 119.2637 -DE/DX = 0.0 ! ! A52 A(25,26,28) 120.0648 -DE/DX = 0.0 ! ! A53 A(25,26,29) 119.9686 -DE/DX = 0.0 ! ! A54 A(28,26,29) 119.6757 -DE/DX = 0.0 ! ! A55 A(25,27,30) 120.0421 -DE/DX = 0.0 ! ! A56 A(25,27,31) 119.7795 -DE/DX = 0.0 ! ! A57 A(30,27,31) 119.8077 -DE/DX = 0.0 ! ! A58 A(26,28,32) 120.0426 -DE/DX = 0.0 ! ! A59 A(26,28,33) 119.8037 -DE/DX = 0.0 ! ! A60 A(32,28,33) 119.7819 -DE/DX = 0.0 ! ! A61 A(27,30,32) 120.0646 -DE/DX = 0.0 ! ! A62 A(27,30,34) 119.6774 -DE/DX = 0.0 ! ! A63 A(32,30,34) 119.968 -DE/DX = 0.0 ! ! A64 A(1,32,28) 119.7753 -DE/DX = 0.0 ! ! A65 A(1,32,30) 119.9744 -DE/DX = 0.0 ! ! A66 A(28,32,30) 119.2641 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -161.9105 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -46.114 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 75.1897 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -45.2735 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 70.523 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -168.1732 -DE/DX = 0.0 ! ! D7 D(32,1,4,5) 76.4858 -DE/DX = 0.0 ! ! D8 D(32,1,4,6) -167.7178 -DE/DX = 0.0 ! ! D9 D(32,1,4,7) -46.414 -DE/DX = 0.0 ! ! D10 D(2,1,32,28) 169.6351 -DE/DX = 0.0 ! ! D11 D(2,1,32,30) -21.8069 -DE/DX = 0.0 ! ! D12 D(3,1,32,28) 50.8924 -DE/DX = 0.0 ! ! D13 D(3,1,32,30) -140.5496 -DE/DX = 0.0 ! ! D14 D(4,1,32,28) -69.5576 -DE/DX = 0.0 ! ! D15 D(4,1,32,30) 99.0004 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -26.6157 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -142.5004 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) 96.4127 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) -149.0584 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) 95.0568 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) -26.03 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) 93.9507 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) -21.9341 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) -143.0209 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 97.0032 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -19.4782 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) -140.8547 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -140.6829 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 102.8357 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) -18.5408 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) -24.0956 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) -140.577 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) 98.0465 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) -80.9814 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) 35.3725 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) 156.8703 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) 41.1688 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 157.5226 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -80.9796 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) 157.5145 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -86.1317 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 35.3662 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -18.6352 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) 97.9615 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) -140.9436 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -140.78 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) -24.1833 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) 96.9116 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 102.7399 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -140.6634 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -19.5686 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -143.0361 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) -26.0469 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) 96.3954 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) 93.9458 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -149.065 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) -26.6227 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) -21.954 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) 95.0352 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -142.5225 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) 75.2244 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) -168.1333 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) -46.3725 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) -46.0802 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) 70.5621 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) -167.6771 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) -161.8823 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) -45.24 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) 76.5208 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 98.9218 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) -69.6363 -DE/DX = 0.0 ! ! D72 D(23,22,25,26) -21.8791 -DE/DX = 0.0 ! ! D73 D(23,22,25,27) 169.5628 -DE/DX = 0.0 ! ! D74 D(24,22,25,26) -140.6249 -DE/DX = 0.0 ! ! D75 D(24,22,25,27) 50.817 -DE/DX = 0.0 ! ! D76 D(22,25,26,28) -159.8397 -DE/DX = 0.0 ! ! D77 D(22,25,26,29) 13.9459 -DE/DX = 0.0 ! ! D78 D(27,25,26,28) 8.7773 -DE/DX = 0.0 ! ! D79 D(27,25,26,29) -177.4371 -DE/DX = 0.0 ! ! D80 D(22,25,27,30) 159.2745 -DE/DX = 0.0 ! ! D81 D(22,25,27,31) -13.7239 -DE/DX = 0.0 ! ! D82 D(26,25,27,30) -9.3647 -DE/DX = 0.0 ! ! D83 D(26,25,27,31) 177.6368 -DE/DX = 0.0 ! ! D84 D(25,26,28,32) 0.5872 -DE/DX = 0.0 ! ! D85 D(25,26,28,33) 173.5723 -DE/DX = 0.0 ! ! D86 D(29,26,28,32) -173.2167 -DE/DX = 0.0 ! ! D87 D(29,26,28,33) -0.2316 -DE/DX = 0.0 ! ! D88 D(25,27,30,32) 0.5875 -DE/DX = 0.0 ! ! D89 D(25,27,30,34) -173.2259 -DE/DX = 0.0 ! ! D90 D(31,27,30,32) 173.5839 -DE/DX = 0.0 ! ! D91 D(31,27,30,34) -0.2294 -DE/DX = 0.0 ! ! D92 D(26,28,32,1) 159.2749 -DE/DX = 0.0 ! ! D93 D(26,28,32,30) -9.3645 -DE/DX = 0.0 ! ! D94 D(33,28,32,1) -13.7118 -DE/DX = 0.0 ! ! D95 D(33,28,32,30) 177.6488 -DE/DX = 0.0 ! ! D96 D(27,30,32,1) -159.8394 -DE/DX = 0.0 ! ! D97 D(27,30,32,28) 8.777 -DE/DX = 0.0 ! ! D98 D(34,30,32,1) 13.9559 -DE/DX = 0.0 ! ! D99 D(34,30,32,28) -177.4277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 9 0.624 Angstoms. Leave Link 103 at Fri May 8 10:44:14 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 -2.851962 -0.160069 0.566793 2 1 0 -3.143295 -0.098584 1.649456 3 1 0 -3.644600 -0.758090 0.042675 4 6 0 -2.828323 1.249739 -0.027777 5 1 0 -2.868435 1.169980 -1.145965 6 1 0 -3.764898 1.773240 0.300994 7 6 0 -1.624561 2.085919 0.381012 8 1 0 -1.253270 1.723858 1.376782 9 1 0 -1.956925 3.147908 0.526723 10 6 0 -0.493856 2.064305 -0.639195 11 1 0 -0.564821 2.972118 -1.293213 12 1 0 -0.619233 1.171377 -1.309806 13 6 0 0.883448 2.010325 0.001593 14 1 0 1.184694 3.040893 0.324182 15 1 0 0.828387 1.382756 0.932110 16 6 0 1.948697 1.438391 -0.924573 17 1 0 1.466191 0.863135 -1.759312 18 1 0 2.507086 2.288696 -1.398474 19 6 0 2.946588 0.533416 -0.217167 20 1 0 3.963786 0.692640 -0.663495 21 1 0 3.011364 0.819322 0.865595 22 6 0 2.626583 -0.959965 -0.313101 23 1 0 2.882119 -1.326113 -1.343368 24 1 0 3.282418 -1.515416 0.409384 25 6 0 1.203145 -1.198076 -0.019569 26 6 0 0.288766 -1.365390 -1.071254 27 6 0 0.721384 -1.019558 1.286598 28 6 0 -1.073785 -1.172245 -0.849349 29 1 0 0.645662 -1.544274 -2.070425 30 6 0 -0.639671 -0.814309 1.506413 31 1 0 1.414835 -0.928711 2.104157 32 6 0 -1.532331 -0.798090 0.423260 33 1 0 -1.759629 -1.199369 -1.677849 34 1 0 -0.988808 -0.569673 2.494322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122860 0.000000 3 H 1.122766 1.807761 0.000000 4 C 1.530239 2.174924 2.168560 0.000000 5 H 2.168604 3.082075 2.394317 1.121747 0.000000 6 H 2.154480 2.389240 2.547319 1.122193 1.805896 7 C 2.566221 2.947466 3.504770 1.521626 2.172056 8 H 2.600207 2.639667 3.695723 2.162953 3.046275 9 H 3.427157 3.634242 4.282449 2.160983 2.746076 10 C 3.458745 4.115281 4.284629 2.546976 2.587520 11 H 4.301306 4.973635 5.018375 3.113094 2.928484 12 H 3.206159 4.091568 3.834696 2.555351 2.255162 13 C 4.356989 4.835040 5.307451 3.789011 4.012443 14 H 5.157481 5.508553 6.150903 4.408675 4.699948 15 H 4.007335 4.299210 5.038048 3.782936 4.246194 16 C 5.274996 5.909002 6.086466 4.864130 4.829682 17 H 5.010405 5.813085 5.656474 4.646560 4.388545 18 H 6.211128 6.849510 7.014488 5.605785 5.496500 19 C 5.892258 6.400811 6.721552 5.822250 5.923038 20 H 6.978190 7.515742 7.777584 6.844504 6.865848 21 H 5.952065 6.271907 6.889650 5.923286 6.224257 22 C 5.606114 6.155088 6.284510 5.892386 5.951938 23 H 6.155328 6.838819 6.696404 6.401168 6.272027 24 H 6.284296 6.695893 6.977936 6.721485 6.889373 25 C 4.226722 4.783939 4.868068 4.716419 4.842957 26 C 3.741681 4.559179 4.132919 4.200476 4.049890 27 C 3.745083 3.989436 4.547255 4.413357 4.857803 28 C 2.488348 3.417550 2.752511 3.101515 2.965598 29 H 4.593944 5.503066 4.846609 4.903825 4.535492 30 C 2.491013 2.607845 3.342945 3.377015 3.992481 31 H 4.599985 4.655364 5.465958 5.224479 5.771846 32 C 1.472786 2.141978 2.146654 2.465083 2.849727 33 H 2.704026 3.767920 2.589989 3.140538 2.669488 34 H 2.711916 2.361681 3.619296 3.613179 4.450965 6 7 8 9 10 6 H 0.000000 7 C 2.164535 0.000000 8 H 2.732771 1.122721 0.000000 9 H 2.282418 1.122283 1.801569 0.000000 10 C 3.415903 1.523083 2.181004 2.161974 0.000000 11 H 3.770848 2.170582 3.026713 2.298048 1.121115 12 H 3.584987 2.169318 2.815137 3.011468 1.123726 13 C 4.664009 2.537673 2.557102 3.104445 1.520030 14 H 5.109398 2.967680 2.964155 3.149960 2.167799 15 H 4.652854 2.610575 2.155778 3.322358 2.163755 16 C 5.853145 3.859018 3.953520 4.503620 2.537573 17 H 5.695388 3.953345 4.239268 4.707852 2.557197 18 H 6.518563 4.503132 4.707585 4.936803 3.103628 19 C 6.844685 4.864514 4.647218 5.606549 3.789247 20 H 7.863236 5.853361 5.695946 6.519185 4.663971 21 H 6.866328 4.830206 4.389373 5.497367 4.012598 22 C 6.978435 5.275550 5.011174 6.211962 4.357716 23 H 7.516166 5.909790 5.814033 6.850581 4.836115 24 H 7.777640 6.086778 5.656962 7.015061 5.307935 25 C 5.797666 4.352127 4.064661 5.401116 3.729194 26 C 5.307190 4.204929 4.232518 5.288338 3.544289 27 C 5.375674 3.995940 3.381379 5.011839 3.833498 28 C 4.152260 3.526014 3.657224 4.619224 3.294806 29 H 6.006877 4.933737 5.115649 5.961142 4.045834 30 C 4.232669 3.263105 2.614498 4.288836 3.593232 31 H 6.114047 4.614667 3.831968 5.520497 4.486338 32 C 3.407498 2.885792 2.710590 3.970124 3.224988 33 H 4.095526 3.879467 4.258218 4.878307 3.651377 34 H 4.243419 3.452887 2.564980 4.316145 4.123318 11 12 13 14 15 11 H 0.000000 12 H 1.801640 0.000000 13 C 2.167730 2.163713 0.000000 14 H 2.383591 3.069066 1.121108 0.000000 15 H 3.069066 2.677027 1.123716 1.801652 0.000000 16 C 2.967489 2.610358 1.523039 2.170507 2.169208 17 H 2.964805 2.155472 2.180922 3.027015 2.814347 18 H 3.148771 3.321164 2.161915 2.298274 3.011707 19 C 4.408531 3.783641 2.546697 3.112036 2.555190 20 H 5.108899 4.653060 3.415716 3.770032 3.585100 21 H 4.699371 4.247063 2.587086 2.926641 2.255498 22 C 5.158194 4.008910 3.458349 4.300237 3.205059 23 H 5.509873 4.300936 4.115267 4.973200 4.090671 24 H 6.151264 5.039579 4.283947 5.016738 3.833395 25 C 4.705146 3.255777 3.224360 4.252924 2.776118 26 C 4.426268 2.704913 3.591671 4.708000 3.443394 27 C 4.923742 3.652228 3.295103 4.198591 2.430684 28 C 4.199025 2.431297 3.831922 4.922239 3.649642 29 H 4.739950 3.090835 4.121284 5.200813 4.197155 30 C 4.709622 3.445933 3.544423 4.425897 2.704092 31 H 5.538739 4.494768 3.652544 4.356492 2.657159 32 C 4.254036 2.777781 3.728404 4.704236 3.253922 33 H 4.356238 2.656387 4.484253 5.536876 4.491891 34 H 5.202834 4.199909 4.046658 4.740233 3.091065 16 17 18 19 20 16 C 0.000000 17 H 1.122730 0.000000 18 H 1.122229 1.801635 0.000000 19 C 1.521575 2.162985 2.160939 0.000000 20 H 2.164460 2.732739 2.282447 1.122164 0.000000 21 H 2.171914 3.046247 2.745790 1.121745 1.805899 22 C 2.566231 2.600333 3.427260 1.530292 2.154528 23 H 2.947736 2.640202 3.634629 2.174933 2.389057 24 H 3.504744 3.695866 4.282611 2.168654 2.547713 25 C 2.885454 2.710072 3.969788 2.465097 3.407431 26 C 3.261606 2.612675 4.287232 3.376233 4.231728 27 C 3.526626 3.657436 4.619837 3.102350 4.153030 28 C 3.994557 3.379687 5.010218 4.412748 5.374892 29 H 3.450677 2.562358 4.313708 3.611873 4.241837 30 C 4.205235 4.232426 5.288580 4.200993 5.307655 31 H 3.880899 4.259077 4.879870 3.142073 4.097050 32 C 4.351559 4.063794 5.400356 4.716331 5.797466 33 H 4.612688 3.829683 5.518106 5.223468 6.112781 34 H 4.934583 5.115991 5.961997 4.904725 6.007781 21 22 23 24 25 21 H 0.000000 22 C 2.168696 0.000000 23 H 3.082064 1.122859 0.000000 24 H 2.394285 1.122778 1.807821 0.000000 25 C 2.850100 1.472764 2.141913 2.146645 0.000000 26 C 3.992104 2.490894 2.607886 3.343165 1.403612 27 C 2.966940 2.488448 3.417525 2.752141 1.403579 28 C 4.857553 3.745044 3.989601 4.547382 2.423554 29 H 4.450096 2.711763 2.361768 3.619775 2.153289 30 C 4.050858 3.741692 4.559188 4.132530 2.423193 31 H 2.671808 2.704153 3.767795 2.589275 2.151181 32 C 4.843227 4.226701 4.784052 4.867912 2.799807 33 H 5.771187 4.599860 4.655510 5.466139 3.395280 34 H 4.536897 4.594019 5.503104 4.846109 3.393994 26 27 28 29 30 26 C 0.000000 27 C 2.422030 0.000000 28 C 1.393949 2.794319 0.000000 29 H 1.075972 3.398627 2.141479 0.000000 30 C 2.794647 1.393885 2.422021 3.870232 0.000000 31 H 3.397345 1.075885 3.869850 4.289252 2.142751 32 C 2.423180 2.423558 1.403492 3.393952 1.403683 33 H 2.142766 3.869846 1.075886 2.461402 3.397367 34 H 3.870233 2.141437 3.398596 4.945530 1.075969 31 32 33 34 31 H 0.000000 32 C 3.395330 0.000000 33 H 4.945104 2.151127 0.000000 34 H 2.461431 2.153344 4.289254 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1023569 0.6420256 0.4986741 Leave Link 202 at Fri May 8 10:44:15 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\C14H20\ALASO RO\08-May-2009\0\\#p oniom(casscf(6,6)/6-31g(d):am1) pop=full guess=re ad nosymm opt\\le bicyclo -2 carbone por avoir un cycle plus tendu\\0, 1\C,-2.8519623562,-0.1600686962,0.566793441\H,-3.1432949515,-0.0985839 944,1.6494563226\H,-3.6445995514,-0.7580904799,0.0426749178\C,-2.82832 3099,1.2497394648,-0.0277767945\H,-2.8684351674,1.1699803409,-1.145965 4906\H,-3.7648981414,1.7732400796,0.3009943467\C,-1.6245611632,2.08591 86817,0.3810120394\H,-1.2532696984,1.7238575081,1.3767819389\H,-1.9569 252066,3.1479078799,0.5267232466\C,-0.4938560488,2.064305475,-0.639194 8447\H,-0.5648214855,2.9721178656,-1.2932134839\H,-0.619232883,1.17137 65739,-1.3098063748\C,0.8834484069,2.0103254459,0.0015929919\H,1.18469 43992,3.0408929401,0.3241824405\H,0.8283866978,1.3827556675,0.93211005 29\C,1.9486972957,1.4383912831,-0.9245726637\H,1.4661905482,0.86313462 89,-1.7593117567\H,2.5070855122,2.2886956081,-1.3984740819\C,2.9465884 92,0.533415903,-0.2171665091\H,3.9637855801,0.6926401188,-0.6634945829 \H,3.0113638479,0.8193223501,0.8655954593\C,2.6265834527,-0.9599649608 ,-0.3131007609\H,2.8821193124,-1.3261129218,-1.3433679611\H,3.28241847 04,-1.5154160495,0.4093841263\C,1.2031450508,-1.1980762991,-0.01956852 24\C,0.288766406,-1.3653900052,-1.0712543885\C,0.72138398,-1.019558478 9,1.286598488\C,-1.0737854017,-1.1722454128,-0.8493487464\H,0.64566211 46,-1.5442742445,-2.0704252217\C,-0.6396709775,-0.8143092782,1.5064126 334\H,1.4148354793,-0.9287106562,2.1041565797\C,-1.5323313777,-0.79809 01217,0.4232600084\H,-1.7596292549,-1.1993688269,-1.6778493484\H,-0.98 88082822,-0.569673389,2.4943224986\\Version=EM64L-GDVRevH.01\HF=0.0463 122\RMSD=2.675e-09\RMSF=1.181e-05\Dipole=0.0249284,0.2105872,-0.036041 6\PG=C01 [X(C14H20)]\\@ The archive entry for this job was punched. MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 17 minutes 39.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian DV at Fri May 8 10:44:15 2009.