Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2541309.cx1/Gau-21768.inp -scrdir=/tmp/pbs.2541309.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 21769. 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_fc1_conic_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) opt=conical Guess=read nosymm ---------------------------------------------------------------- 1/9=11,11=1,14=-1,18=20,19=9,26=1,38=1,52=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 6/7=2,8=2,9=2,10=2/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(-21); 2/9=110,15=1/2; 99//99; Leave Link 1 at Fri May 8 11:04:56 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 -2.80209 0.12746 0.91853 L H 32 0. 0. H 0 -2.97157 0.3608 2.00372 L H 0 -3.62258 -0.56773 0.59587 L C 0 -2.89164 1.41643 0.10025 L H 0 -3.0544 1.15137 -0.97751 L H 0 -3.80658 1.965 0.44849 L C 0 -1.68624 2.33696 0.22262 L H 0 -1.18968 2.15395 1.21279 L H 0 -2.04509 3.40028 0.2327 L C 0 -0.67817 2.17306 -0.9073 L H 0 -0.86132 2.95788 -1.68667 L H 0 -0.84025 1.17856 -1.40475 L C 0 0.76376 2.25859 -0.434 L H 0 1.05521 3.3352 -0.32063 L H 0 0.84107 1.79295 0.58578 L C 0 1.741 1.56621 -1.37488 L H 0 1.19228 0.84925 -2.04227 L H 0 2.20541 2.33904 -2.04305 L C 0 2.85019 0.81488 -0.6535 L H 0 3.8027 0.92178 -1.23707 L H 0 3.02462 1.27788 0.35324 L C 0 2.58551 -0.68084 -0.46763 L H 25 0. 0. H 0 2.7384 -1.2067 -1.44789 L H 0 3.34192 -1.09314 0.25243 L C 0 1.21584 -0.90043 0.02716 H C 0 0.19647 -1.26138 -0.86767 H C 0 0.87757 -0.51912 1.33491 H C 0 -1.13408 -1.07909 -0.53385 H H 0 0.4455 -1.59507 -1.85982 H C 0 -0.50697 -0.30403 1.62217 H H 0 1.65444 -0.2776 2.03895 H C 0 -1.4915 -0.13027 0.49907 H H 0 -1.90736 -1.25942 -1.25983 H H 0 -0.75237 0.0928 2.59171 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 11:04:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1229 estimate D2E/DX2 ! ! R2 R(1,3) 1.1228 estimate D2E/DX2 ! ! R3 R(1,4) 1.5294 estimate D2E/DX2 ! ! R4 R(1,32) 1.4 estimate D2E/DX2 ! ! R5 R(4,5) 1.1217 estimate D2E/DX2 ! ! R6 R(4,6) 1.1222 estimate D2E/DX2 ! ! R7 R(4,7) 1.5216 estimate D2E/DX2 ! ! R8 R(7,8) 1.1227 estimate D2E/DX2 ! ! R9 R(7,9) 1.1223 estimate D2E/DX2 ! ! R10 R(7,10) 1.5231 estimate D2E/DX2 ! ! R11 R(10,11) 1.1211 estimate D2E/DX2 ! ! R12 R(10,12) 1.1237 estimate D2E/DX2 ! ! R13 R(10,13) 1.52 estimate D2E/DX2 ! ! R14 R(13,14) 1.1211 estimate D2E/DX2 ! ! R15 R(13,15) 1.1237 estimate D2E/DX2 ! ! R16 R(13,16) 1.523 estimate D2E/DX2 ! ! R17 R(16,17) 1.1227 estimate D2E/DX2 ! ! R18 R(16,18) 1.1222 estimate D2E/DX2 ! ! R19 R(16,19) 1.5216 estimate D2E/DX2 ! ! R20 R(19,20) 1.1222 estimate D2E/DX2 ! ! R21 R(19,21) 1.1217 estimate D2E/DX2 ! ! R22 R(19,22) 1.5303 estimate D2E/DX2 ! ! R23 R(22,23) 1.1229 estimate D2E/DX2 ! ! R24 R(22,24) 1.1228 estimate D2E/DX2 ! ! R25 R(22,25) 1.4728 estimate D2E/DX2 ! ! R26 R(25,26) 1.4036 estimate D2E/DX2 ! ! R27 R(25,27) 1.4036 estimate D2E/DX2 ! ! R28 R(26,28) 1.3839 estimate D2E/DX2 ! ! R29 R(26,29) 1.076 estimate D2E/DX2 ! ! R30 R(27,30) 1.4303 estimate D2E/DX2 ! ! R31 R(27,31) 1.0759 estimate D2E/DX2 ! ! R32 R(28,32) 1.4474 estimate D2E/DX2 ! ! R33 R(28,33) 1.0759 estimate D2E/DX2 ! ! R34 R(30,32) 1.5036 estimate D2E/DX2 ! ! R35 R(30,34) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.2233 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4571 estimate D2E/DX2 ! ! A3 A(2,1,32) 117.9773 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9832 estimate D2E/DX2 ! ! A5 A(3,1,32) 118.9485 estimate D2E/DX2 ! ! A6 A(4,1,32) 92.8468 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.8687 estimate D2E/DX2 ! ! A8 A(1,4,6) 107.0796 estimate D2E/DX2 ! ! A9 A(1,4,7) 114.8629 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.1796 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.5824 estimate D2E/DX2 ! ! A12 A(6,4,7) 108.9769 estimate D2E/DX2 ! ! A13 A(4,7,8) 108.8252 estimate D2E/DX2 ! ! A14 A(4,7,9) 108.6993 estimate D2E/DX2 ! ! A15 A(4,7,10) 113.55 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.735 estimate D2E/DX2 ! ! A17 A(8,7,10) 110.121 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.6781 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.4068 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.1586 estimate D2E/DX2 ! ! A21 A(7,10,13) 113.0043 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.7521 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.3924 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.9326 estimate D2E/DX2 ! ! A25 A(10,13,14) 109.3981 estimate D2E/DX2 ! ! A26 A(10,13,15) 108.9364 estimate D2E/DX2 ! ! A27 A(10,13,16) 113.0001 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.7544 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4044 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.1537 estimate D2E/DX2 ! ! A31 A(13,16,17) 110.1172 estimate D2E/DX2 ! ! A32 A(13,16,18) 108.6796 estimate D2E/DX2 ! ! A33 A(13,16,19) 113.5363 estimate D2E/DX2 ! ! A34 A(17,16,18) 106.7438 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.8306 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.7025 estimate D2E/DX2 ! ! A37 A(16,19,20) 108.9762 estimate D2E/DX2 ! ! A38 A(16,19,21) 109.575 estimate D2E/DX2 ! ! A39 A(16,19,22) 114.4644 estimate D2E/DX2 ! ! A40 A(20,19,21) 107.182 estimate D2E/DX2 ! ! A41 A(20,19,22) 107.6431 estimate D2E/DX2 ! ! A42 A(21,19,22) 108.7425 estimate D2E/DX2 ! ! A43 A(19,22,23) 109.1566 estimate D2E/DX2 ! ! A44 A(19,22,24) 108.6806 estimate D2E/DX2 ! ! A45 A(19,22,25) 110.3278 estimate D2E/DX2 ! ! A46 A(23,22,24) 107.2276 estimate D2E/DX2 ! ! A47 A(23,22,25) 110.4938 estimate D2E/DX2 ! ! A48 A(24,22,25) 110.8744 estimate D2E/DX2 ! ! A49 A(22,25,26) 119.9712 estimate D2E/DX2 ! ! A50 A(22,25,27) 119.7788 estimate D2E/DX2 ! ! A51 A(26,25,27) 119.2637 estimate D2E/DX2 ! ! A52 A(25,26,28) 120.7047 estimate D2E/DX2 ! ! A53 A(25,26,29) 119.9686 estimate D2E/DX2 ! ! A54 A(28,26,29) 119.0658 estimate D2E/DX2 ! ! A55 A(25,27,30) 117.4696 estimate D2E/DX2 ! ! A56 A(25,27,31) 119.7795 estimate D2E/DX2 ! ! A57 A(30,27,31) 122.2622 estimate D2E/DX2 ! ! A58 A(26,28,32) 119.7314 estimate D2E/DX2 ! ! A59 A(26,28,33) 120.4112 estimate D2E/DX2 ! ! A60 A(32,28,33) 114.4527 estimate D2E/DX2 ! ! A61 A(27,30,32) 120.0794 estimate D2E/DX2 ! ! A62 A(27,30,34) 117.2078 estimate D2E/DX2 ! ! A63 A(32,30,34) 118.7568 estimate D2E/DX2 ! ! A64 A(1,32,28) 124.4485 estimate D2E/DX2 ! ! A65 A(1,32,30) 114.2326 estimate D2E/DX2 ! ! A66 A(28,32,30) 107.1935 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -161.8922 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -46.3262 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 74.8265 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -44.9161 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 70.6499 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -168.1974 estimate D2E/DX2 ! ! D7 D(32,1,4,5) 77.0623 estimate D2E/DX2 ! ! D8 D(32,1,4,6) -167.3717 estimate D2E/DX2 ! ! D9 D(32,1,4,7) -46.219 estimate D2E/DX2 ! ! D10 D(2,1,32,28) 145.1765 estimate D2E/DX2 ! ! D11 D(2,1,32,30) 10.6009 estimate D2E/DX2 ! ! D12 D(3,1,32,28) 12.5684 estimate D2E/DX2 ! ! D13 D(3,1,32,30) -122.0072 estimate D2E/DX2 ! ! D14 D(4,1,32,28) -100.9912 estimate D2E/DX2 ! ! D15 D(4,1,32,30) 124.4332 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -26.159 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -142.0438 estimate D2E/DX2 ! ! D18 D(1,4,7,10) 96.8694 estimate D2E/DX2 ! ! D19 D(5,4,7,8) -149.0584 estimate D2E/DX2 ! ! D20 D(5,4,7,9) 95.0568 estimate D2E/DX2 ! ! D21 D(5,4,7,10) -26.03 estimate D2E/DX2 ! ! D22 D(6,4,7,8) 93.9507 estimate D2E/DX2 ! ! D23 D(6,4,7,9) -21.934 estimate D2E/DX2 ! ! D24 D(6,4,7,10) -143.0209 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 97.0032 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -19.4782 estimate D2E/DX2 ! ! D27 D(4,7,10,13) -140.8547 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -140.6829 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 102.8357 estimate D2E/DX2 ! ! D30 D(8,7,10,13) -18.5408 estimate D2E/DX2 ! ! D31 D(9,7,10,11) -24.0956 estimate D2E/DX2 ! ! D32 D(9,7,10,12) -140.577 estimate D2E/DX2 ! ! D33 D(9,7,10,13) 98.0465 estimate D2E/DX2 ! ! D34 D(7,10,13,14) -80.9814 estimate D2E/DX2 ! ! D35 D(7,10,13,15) 35.3725 estimate D2E/DX2 ! ! D36 D(7,10,13,16) 156.8703 estimate D2E/DX2 ! ! D37 D(11,10,13,14) 41.1688 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 157.5226 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -80.9796 estimate D2E/DX2 ! ! D40 D(12,10,13,14) 157.5145 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -86.1316 estimate D2E/DX2 ! ! D42 D(12,10,13,16) 35.3662 estimate D2E/DX2 ! ! D43 D(10,13,16,17) -18.6351 estimate D2E/DX2 ! ! D44 D(10,13,16,18) 97.9615 estimate D2E/DX2 ! ! D45 D(10,13,16,19) -140.9436 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -140.78 estimate D2E/DX2 ! ! D47 D(14,13,16,18) -24.1833 estimate D2E/DX2 ! ! D48 D(14,13,16,19) 96.9116 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 102.7399 estimate D2E/DX2 ! ! D50 D(15,13,16,18) -140.6634 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -19.5686 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -143.0361 estimate D2E/DX2 ! ! D53 D(13,16,19,21) -26.0469 estimate D2E/DX2 ! ! D54 D(13,16,19,22) 96.3954 estimate D2E/DX2 ! ! D55 D(17,16,19,20) 93.9458 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -149.065 estimate D2E/DX2 ! ! D57 D(17,16,19,22) -26.6227 estimate D2E/DX2 ! ! D58 D(18,16,19,20) -21.954 estimate D2E/DX2 ! ! D59 D(18,16,19,21) 95.0351 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -142.5225 estimate D2E/DX2 ! ! D61 D(16,19,22,23) 75.2244 estimate D2E/DX2 ! ! D62 D(16,19,22,24) -168.1333 estimate D2E/DX2 ! ! D63 D(16,19,22,25) -46.3726 estimate D2E/DX2 ! ! D64 D(20,19,22,23) -46.0802 estimate D2E/DX2 ! ! D65 D(20,19,22,24) 70.5621 estimate D2E/DX2 ! ! D66 D(20,19,22,25) -167.6771 estimate D2E/DX2 ! ! D67 D(21,19,22,23) -161.8822 estimate D2E/DX2 ! ! D68 D(21,19,22,24) -45.2399 estimate D2E/DX2 ! ! D69 D(21,19,22,25) 76.5208 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 98.9218 estimate D2E/DX2 ! ! D71 D(19,22,25,27) -69.6363 estimate D2E/DX2 ! ! D72 D(23,22,25,26) -21.879 estimate D2E/DX2 ! ! D73 D(23,22,25,27) 169.5628 estimate D2E/DX2 ! ! D74 D(24,22,25,26) -140.6248 estimate D2E/DX2 ! ! D75 D(24,22,25,27) 50.817 estimate D2E/DX2 ! ! D76 D(22,25,26,28) -160.1319 estimate D2E/DX2 ! ! D77 D(22,25,26,29) 13.9459 estimate D2E/DX2 ! ! D78 D(27,25,26,28) 8.4852 estimate D2E/DX2 ! ! D79 D(27,25,26,29) -177.4371 estimate D2E/DX2 ! ! D80 D(22,25,27,30) 158.4391 estimate D2E/DX2 ! ! D81 D(22,25,27,31) -13.724 estimate D2E/DX2 ! ! D82 D(26,25,27,30) -10.2002 estimate D2E/DX2 ! ! D83 D(26,25,27,31) 177.6368 estimate D2E/DX2 ! ! D84 D(25,26,28,32) 20.9145 estimate D2E/DX2 ! ! D85 D(25,26,28,33) 173.5332 estimate D2E/DX2 ! ! D86 D(29,26,28,32) -153.216 estimate D2E/DX2 ! ! D87 D(29,26,28,33) -0.5973 estimate D2E/DX2 ! ! D88 D(25,27,30,32) -16.0269 estimate D2E/DX2 ! ! D89 D(25,27,30,34) -173.3806 estimate D2E/DX2 ! ! D90 D(31,27,30,32) 155.9279 estimate D2E/DX2 ! ! D91 D(31,27,30,34) -1.4258 estimate D2E/DX2 ! ! D92 D(26,28,32,1) -179.7025 estimate D2E/DX2 ! ! D93 D(26,28,32,30) -42.5419 estimate D2E/DX2 ! ! D94 D(33,28,32,1) 26.1283 estimate D2E/DX2 ! ! D95 D(33,28,32,30) 163.2889 estimate D2E/DX2 ! ! D96 D(27,30,32,1) -177.4978 estimate D2E/DX2 ! ! D97 D(27,30,32,28) 40.4458 estimate D2E/DX2 ! ! D98 D(34,30,32,1) -20.4904 estimate D2E/DX2 ! ! D99 D(34,30,32,28) -162.5468 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 11:04:57 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 -2.802085 0.127458 0.918526 2 1 0 -2.971574 0.360803 2.003716 3 1 0 -3.622583 -0.567727 0.595873 4 6 0 -2.891641 1.416433 0.100247 5 1 0 -3.054402 1.151370 -0.977513 6 1 0 -3.806579 1.965004 0.448491 7 6 0 -1.686239 2.336964 0.222621 8 1 0 -1.189676 2.153948 1.212789 9 1 0 -2.045090 3.400281 0.232702 10 6 0 -0.678171 2.173064 -0.907299 11 1 0 -0.861315 2.957882 -1.686669 12 1 0 -0.840246 1.178561 -1.404750 13 6 0 0.763759 2.258592 -0.434000 14 1 0 1.055207 3.335201 -0.320625 15 1 0 0.841066 1.792951 0.585775 16 6 0 1.740995 1.566207 -1.374882 17 1 0 1.192284 0.849247 -2.042270 18 1 0 2.205406 2.339037 -2.043055 19 6 0 2.850187 0.814881 -0.653500 20 1 0 3.802696 0.921783 -1.237066 21 1 0 3.024618 1.277882 0.353235 22 6 0 2.585508 -0.680843 -0.467632 23 1 0 2.738404 -1.206696 -1.447894 24 1 0 3.341915 -1.093144 0.252427 25 6 0 1.215839 -0.900434 0.027163 26 6 0 0.196471 -1.261382 -0.867674 27 6 0 0.877569 -0.519122 1.334912 28 6 0 -1.134084 -1.079087 -0.533852 29 1 0 0.445495 -1.595072 -1.859820 30 6 0 -0.506965 -0.304030 1.622168 31 1 0 1.654440 -0.277603 2.038950 32 6 0 -1.491501 -0.130271 0.499067 33 1 0 -1.907363 -1.259419 -1.259834 34 1 0 -0.752370 0.092797 2.591711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122860 0.000000 3 H 1.122766 1.807762 0.000000 4 C 1.529398 2.178058 2.171822 0.000000 5 H 2.169568 3.085382 2.398680 1.121747 0.000000 6 H 2.146280 2.385250 2.543679 1.122192 1.805895 7 C 2.571247 2.954589 3.510837 1.521626 2.172055 8 H 2.606361 2.648791 3.702315 2.162952 3.046275 9 H 3.428522 3.637759 4.285495 2.160983 2.746076 10 C 3.468307 4.125287 4.294301 2.546976 2.587521 11 H 4.308704 4.981662 5.026382 3.113095 2.928484 12 H 3.217334 4.102308 3.846221 2.555351 2.255162 13 C 4.368787 4.847347 5.318714 3.789011 4.012443 14 H 5.167573 5.519472 6.160725 4.408675 4.699947 15 H 4.019594 4.312520 5.049462 3.782936 4.246194 16 C 5.288600 5.922519 6.099633 4.864129 4.829682 17 H 5.024169 5.826345 5.670146 4.646560 4.388545 18 H 6.223906 6.862280 7.026996 5.605785 5.496500 19 C 5.906945 6.415597 6.735673 5.822249 5.923038 20 H 6.992901 7.530478 7.791859 6.844504 6.865848 21 H 5.966029 6.286449 6.902929 5.923286 6.224257 22 C 5.621472 6.170393 6.299542 5.892386 5.951938 23 H 6.170651 6.853796 6.711738 6.401168 6.272028 24 H 6.299388 6.711268 6.992728 6.721485 6.889373 25 C 4.242028 4.799157 4.883078 4.716419 4.842957 26 C 3.756425 4.573060 4.148289 4.200476 4.049890 27 C 3.759162 4.004681 4.560692 4.413356 4.857803 28 C 2.519401 3.448029 2.780359 3.117484 2.976474 29 H 4.607938 5.516223 4.861597 4.903825 4.535492 30 C 2.439030 2.581062 3.290880 3.311029 3.919945 31 H 4.613029 4.669990 5.478468 5.224479 5.771846 32 C 1.400000 2.166965 2.177671 2.124086 2.503108 33 H 2.732985 3.795843 2.619936 3.158925 2.684643 34 H 2.646145 2.311370 3.557778 3.540605 4.377132 6 7 8 9 10 6 H 0.000000 7 C 2.164535 0.000000 8 H 2.732770 1.122721 0.000000 9 H 2.282417 1.122283 1.801569 0.000000 10 C 3.415903 1.523084 2.181003 2.161974 0.000000 11 H 3.770848 2.170582 3.026712 2.298048 1.121115 12 H 3.584986 2.169317 2.815136 3.011468 1.123727 13 C 4.664008 2.537673 2.557102 3.104445 1.520029 14 H 5.109397 2.967679 2.964155 3.149960 2.167798 15 H 4.652854 2.610575 2.155778 3.322359 2.163755 16 C 5.853145 3.859017 3.953519 4.503620 2.537572 17 H 5.695387 3.953344 4.239267 4.707851 2.557196 18 H 6.518563 4.503131 4.707585 4.936803 3.103628 19 C 6.844684 4.864513 4.647217 5.606548 3.789246 20 H 7.863236 5.853361 5.695946 6.519185 4.663970 21 H 6.866328 4.830206 4.389373 5.497367 4.012598 22 C 6.978436 5.275550 5.011174 6.211963 4.357716 23 H 7.516167 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 4.064660 5.401116 3.729193 26 C 5.307190 4.204930 4.232518 5.288339 3.544290 27 C 5.375674 3.995939 3.381378 5.011838 3.833497 28 C 4.168179 3.542108 3.675100 4.634897 3.305118 29 H 6.006877 4.933737 5.115649 5.961142 4.045834 30 C 4.172947 3.213140 2.583668 4.244804 3.544504 31 H 6.114047 4.614667 3.831968 5.520497 4.486338 32 C 3.122871 2.490300 2.412085 3.583603 2.818639 33 H 4.113672 3.896221 4.275513 4.894838 3.662941 34 H 4.174535 3.394258 2.518135 4.263273 4.071374 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 2.383590 3.069066 1.121108 0.000000 15 H 3.069066 2.677027 1.123717 1.801653 0.000000 16 C 2.967488 2.610358 1.523038 2.170507 2.169207 17 H 2.964804 2.155472 2.180922 3.027015 2.814347 18 H 3.148771 3.321165 2.161915 2.298274 3.011707 19 C 4.408530 3.783640 2.546697 3.112037 2.555189 20 H 5.108898 4.653060 3.415715 3.770033 3.585099 21 H 4.699371 4.247064 2.587086 2.926641 2.255498 22 C 5.158193 4.008911 3.458349 4.300237 3.205059 23 H 5.509873 4.300936 4.115267 4.973200 4.090670 24 H 6.151264 5.039578 4.283947 5.016738 3.833394 25 C 4.705145 3.255776 3.224359 4.252924 2.776117 26 C 4.426268 2.704913 3.591672 4.708000 3.443395 27 C 4.923741 3.652227 3.295102 4.198591 2.430683 28 C 4.207197 2.437576 3.840818 4.931977 3.661063 29 H 4.739950 3.090835 4.121284 5.200814 4.197155 30 C 4.659832 3.386943 3.522726 4.411216 2.699746 31 H 5.538738 4.494768 3.652544 4.356493 2.657158 32 C 3.835527 2.400353 3.415183 4.378026 3.024429 33 H 4.366009 2.665237 4.493695 5.547023 4.503010 34 H 5.150254 4.142259 4.017990 4.718286 3.074629 16 17 18 19 20 16 C 0.000000 17 H 1.122730 0.000000 18 H 1.122229 1.801636 0.000000 19 C 1.521575 2.162985 2.160939 0.000000 20 H 2.164460 2.732740 2.282447 1.122163 0.000000 21 H 2.171913 3.046247 2.745790 1.121745 1.805898 22 C 2.566230 2.600333 3.427260 1.530292 2.154527 23 H 2.947736 2.640203 3.634629 2.174932 2.389056 24 H 3.504744 3.695867 4.282611 2.168654 2.547713 25 C 2.885453 2.710072 3.969788 2.465097 3.407430 26 C 3.261606 2.612676 4.287232 3.376233 4.231728 27 C 3.526625 3.657436 4.619836 3.102349 4.153029 28 C 3.996372 3.377245 5.011333 4.413145 5.373061 29 H 3.450677 2.562358 4.313708 3.611873 4.241837 30 C 4.187293 4.200667 5.270353 4.207267 5.315168 31 H 3.880899 4.259077 4.879870 3.142072 4.097049 32 C 4.103505 3.823683 5.121229 4.590422 5.670053 33 H 4.616050 3.829685 5.520615 5.225385 6.112523 34 H 4.911381 5.082094 5.939284 4.902164 6.007943 21 22 23 24 25 21 H 0.000000 22 C 2.168696 0.000000 23 H 3.082063 1.122859 0.000000 24 H 2.394286 1.122777 1.807819 0.000000 25 C 2.850099 1.472765 2.141914 2.146644 0.000000 26 C 3.992104 2.490895 2.607886 3.343164 1.403612 27 C 2.966940 2.488448 3.417525 2.752140 1.403579 28 C 4.861793 3.741437 3.980945 4.544557 2.422559 29 H 4.450096 2.711763 2.361769 3.619775 2.153290 30 C 4.072434 3.751352 4.557687 4.160862 2.422353 31 H 2.671808 2.704153 3.767794 2.589275 2.151180 32 C 4.732810 4.226067 4.779272 4.934558 2.854038 33 H 5.776186 4.598720 4.649871 5.465300 3.397002 34 H 4.547619 4.593422 5.494779 4.862291 3.381902 26 27 28 29 30 26 C 0.000000 27 C 2.422030 0.000000 28 C 1.383852 2.802247 0.000000 29 H 1.075972 3.398628 2.125912 0.000000 30 C 2.758742 1.430285 2.375377 3.833824 0.000000 31 H 3.397346 1.075885 3.877828 4.289252 2.201381 32 C 2.448804 2.542112 1.447384 3.385549 1.503615 33 H 2.140073 3.877705 1.075886 2.451242 3.343624 34 H 3.834246 2.147252 3.359786 4.909166 1.075969 31 32 33 34 31 H 0.000000 32 C 3.505694 0.000000 33 H 4.953017 2.131115 0.000000 34 H 2.497093 2.230523 4.242275 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): 1.1331925 0.6411292 0.5027377 Leave Link 202 at Fri May 8 11:04:57 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 11:04:57 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= 446.458081536 ECS= 5.683448281 EG= 0.608944502 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 452.750474319 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 528.7585035616 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:04:57 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 11:04:57 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 11:04:57 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_fc1_conic_gdv_1.chk B after Tr= -0.016646 0.039032 -0.033242 Rot= 0.999990 -0.000839 0.002997 0.003069 Ang= 0.50 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:04:57 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= 0.190615223205100 DIIS: error= 4.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.190615223205100 IErMin= 1 ErrMin= 4.29D-02 ErrMax= 4.29D-02 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 2.84D-02 IDIUse=3 WtCom= 5.71D-01 WtEn= 4.29D-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=4.17D-03 MaxDP=7.06D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.920634380023557E-01 Delta-E= -0.098551785203 Rises=F Damp=F DIIS: error= 1.53D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.920634380023557E-01 IErMin= 2 ErrMin= 1.53D-02 ErrMax= 1.53D-02 EMaxC= 1.00D-01 BMatC= 4.01D-03 BMatP= 2.84D-02 IDIUse=3 WtCom= 8.47D-01 WtEn= 1.53D-01 Coeff-Com: -0.470D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.398D+00 0.140D+01 RMSDP=2.62D-03 MaxDP=4.23D-02 DE=-9.86D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.703998509945905E-01 Delta-E= -0.021663587008 Rises=F Damp=F DIIS: error= 3.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.703998509945905E-01 IErMin= 3 ErrMin= 3.00D-03 ErrMax= 3.00D-03 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 4.01D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 Coeff-Com: 0.221D+00-0.913D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.215D+00-0.885D+00 0.167D+01 Gap= 0.323 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=1.70D-02 DE=-2.17D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.681720058810242E-01 Delta-E= -0.002227845114 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.681720058810242E-01 IErMin= 4 ErrMin= 3.85D-04 ErrMax= 3.85D-04 EMaxC= 1.00D-01 BMatC= 9.79D-06 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: -0.240D-01 0.113D+00-0.341D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.239D-01 0.113D+00-0.340D+00 0.125D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=2.23D-03 DE=-2.23D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.681043120756613E-01 Delta-E= -0.000067693805 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.681043120756613E-01 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 9.50D-07 BMatP= 9.79D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.147D-01 0.599D-01-0.864D-01-0.296D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.147D-01 0.599D-01-0.863D-01-0.296D+00 0.134D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=5.81D-05 MaxDP=9.03D-04 DE=-6.77D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.680975532616230E-01 Delta-E= -0.000006758814 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.680975532616230E-01 IErMin= 6 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 9.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-02-0.236D-01 0.404D-01 0.651D-01-0.517D+00 0.143D+01 Coeff: 0.563D-02-0.236D-01 0.404D-01 0.651D-01-0.517D+00 0.143D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=2.79D-04 DE=-6.76D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.680969668241005E-01 Delta-E= -0.000000586438 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.680969668241005E-01 IErMin= 7 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 9.87D-09 BMatP= 6.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.899D-02-0.176D-01 0.309D-02 0.119D+00-0.686D+00 Coeff-Com: 0.157D+01 Coeff: -0.214D-02 0.899D-02-0.176D-01 0.309D-02 0.119D+00-0.686D+00 Coeff: 0.157D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=8.90D-06 MaxDP=1.30D-04 DE=-5.86D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.680968411414824E-01 Delta-E= -0.000000125683 Rises=F Damp=F DIIS: error= 6.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.680968411414824E-01 IErMin= 8 ErrMin= 6.77D-06 ErrMax= 6.77D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 9.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.177D-02 0.416D-02-0.846D-02-0.169D-02 0.196D+00 Coeff-Com: -0.918D+00 0.173D+01 Coeff: 0.412D-03-0.177D-02 0.416D-02-0.846D-02-0.169D-02 0.196D+00 Coeff: -0.918D+00 0.173D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=8.57D-05 DE=-1.26D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.680968115063934E-01 Delta-E= -0.000000029635 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.680968115063934E-01 IErMin= 9 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-05-0.119D-04-0.237D-03 0.301D-02-0.852D-02-0.115D-01 Coeff-Com: 0.180D+00-0.731D+00 0.157D+01 Coeff: 0.299D-05-0.119D-04-0.237D-03 0.301D-02-0.852D-02-0.115D-01 Coeff: 0.180D+00-0.731D+00 0.157D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.86D-05 DE=-2.96D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.680968065200886E-01 Delta-E= -0.000000004986 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.680968065200886E-01 IErMin=10 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 6.20D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-05-0.287D-04 0.673D-04-0.279D-03 0.650D-03-0.201D-02 Coeff-Com: 0.655D-02 0.443D-01-0.483D+00 0.143D+01 Coeff: 0.863D-05-0.287D-04 0.673D-04-0.279D-03 0.650D-03-0.201D-02 Coeff: 0.655D-02 0.443D-01-0.483D+00 0.143D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=8.10D-07 MaxDP=1.46D-05 DE=-4.99D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.680968057325799E-01 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.680968057325799E-01 IErMin=11 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 6.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-06 0.415D-05-0.127D-04-0.787D-04 0.510D-03-0.172D-02 Coeff-Com: 0.430D-02 0.607D-03 0.357D-01-0.497D+00 0.146D+01 Coeff: 0.118D-06 0.415D-05-0.127D-04-0.787D-04 0.510D-03-0.172D-02 Coeff: 0.430D-02 0.607D-03 0.357D-01-0.497D+00 0.146D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=5.61D-06 DE=-7.88D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.680968056021811E-01 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.680968056021811E-01 IErMin=12 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-05 0.921D-05-0.113D-04-0.615D-04 0.319D-03-0.102D-02 Coeff-Com: 0.673D-03 0.337D-02-0.995D-02 0.746D-01-0.518D+00 0.145D+01 Coeff: -0.247D-05 0.921D-05-0.113D-04-0.615D-04 0.319D-03-0.102D-02 Coeff: 0.673D-03 0.337D-02-0.995D-02 0.746D-01-0.518D+00 0.145D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.90D-06 DE=-1.30D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.680968055825133E-01 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.680968055825133E-01 IErMin=13 ErrMin= 4.37D-08 ErrMax= 4.37D-08 EMaxC= 1.00D-01 BMatC= 2.06D-13 BMatP= 1.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-06-0.202D-05 0.387D-05-0.111D-04-0.101D-06 0.189D-03 Coeff-Com: -0.404D-03-0.618D-03 0.348D-02-0.128D-01 0.108D+00-0.599D+00 Coeff-Com: 0.150D+01 Coeff: 0.550D-06-0.202D-05 0.387D-05-0.111D-04-0.101D-06 0.189D-03 Coeff: -0.404D-03-0.618D-03 0.348D-02-0.128D-01 0.108D+00-0.599D+00 Coeff: 0.150D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=7.15D-07 DE=-1.97D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.680968055795574E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.680968055795574E-01 IErMin=14 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.94D-14 BMatP= 2.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-06 0.117D-05-0.207D-05-0.204D-05 0.280D-04-0.145D-03 Coeff-Com: 0.332D-03-0.236D-03-0.296D-03 0.267D-02-0.231D-01 0.136D+00 Coeff-Com: -0.579D+00 0.146D+01 Coeff: -0.282D-06 0.117D-05-0.207D-05-0.204D-05 0.280D-04-0.145D-03 Coeff: 0.332D-03-0.236D-03-0.296D-03 0.267D-02-0.231D-01 0.136D+00 Coeff: -0.579D+00 0.146D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=2.12D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.680968055793301E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.45D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.680968055793301E-01 IErMin=15 ErrMin= 3.45D-09 ErrMax= 3.45D-09 EMaxC= 1.00D-01 BMatC= 1.32D-15 BMatP= 1.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-06-0.590D-06 0.108D-05-0.125D-06-0.679D-05 0.306D-04 Coeff-Com: -0.528D-04-0.228D-04 0.161D-03-0.377D-03 0.507D-02-0.290D-01 Coeff-Com: 0.126D+00-0.505D+00 0.140D+01 Coeff: 0.145D-06-0.590D-06 0.108D-05-0.125D-06-0.679D-05 0.306D-04 Coeff: -0.528D-04-0.228D-04 0.161D-03-0.377D-03 0.507D-02-0.290D-01 Coeff: 0.126D+00-0.505D+00 0.140D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=4.30D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.88D-09 MaxDP=4.30D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.680968055793E-01 A.U. after 16 cycles Convg = 0.2876D-08 -V/T = 1.0005 KE=-1.241800520656D+02 PE=-8.818425930283D+02 EE= 4.773322383379D+02 Leave Link 502 at Fri May 8 11:04:58 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 -- -1.48940 -1.38158 -1.33309 -1.19999 -1.15841 Alpha occ. eigenvalues -- -1.14273 -0.99092 -0.97144 -0.85491 -0.81347 Alpha occ. eigenvalues -- -0.81000 -0.77955 -0.74136 -0.63945 -0.60739 Alpha occ. eigenvalues -- -0.60405 -0.59685 -0.55845 -0.54846 -0.52875 Alpha occ. eigenvalues -- -0.52266 -0.51838 -0.51454 -0.50924 -0.48646 Alpha occ. eigenvalues -- -0.46356 -0.45737 -0.44872 -0.44227 -0.43300 Alpha occ. eigenvalues -- -0.42701 -0.41953 -0.41771 -0.41082 -0.40236 Alpha occ. eigenvalues -- -0.39664 -0.33861 -0.31993 Alpha virt. eigenvalues -- 0.00441 0.01883 0.09266 0.12680 0.13640 Alpha virt. eigenvalues -- 0.13701 0.14130 0.14346 0.14813 0.15339 Alpha 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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 4.059872 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.130690 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.137330 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.119150 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.871789 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133913 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 0.865526 0.000000 0.000000 0.000000 32 C 0.000000 4.044220 0.000000 0.000000 33 H 0.000000 0.000000 0.883491 0.000000 34 H 0.000000 0.000000 0.000000 0.880695 Mulliken atomic charges: 1 1 C -0.140581 2 H 0.101481 3 H 0.102437 4 C -0.159567 5 H 0.082274 6 H 0.066976 7 C -0.148194 8 H 0.083898 9 H 0.072684 10 C -0.155303 11 H 0.071416 12 H 0.088740 13 C -0.155857 14 H 0.071842 15 H 0.087087 16 C -0.153857 17 H 0.084746 18 H 0.072870 19 C -0.150984 20 H 0.076419 21 H 0.079914 22 C -0.124473 23 H 0.085036 24 H 0.087669 25 C -0.059872 26 C -0.130690 27 C -0.137330 28 C -0.119150 29 H 0.128211 30 C -0.133913 31 H 0.134474 32 C -0.044220 33 H 0.116509 34 H 0.119305 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063338 2 H 0.000000 3 H 0.000000 4 C -0.010317 5 H 0.000000 6 H 0.000000 7 C 0.008389 8 H 0.000000 9 H 0.000000 10 C 0.004853 11 H 0.000000 12 H 0.000000 13 C 0.003073 14 H 0.000000 15 H 0.000000 16 C 0.003759 17 H 0.000000 18 H 0.000000 19 C 0.005350 20 H 0.000000 21 H 0.000000 22 C 0.048231 23 H 0.000000 24 H 0.000000 25 C -0.059872 26 C -0.002479 27 C -0.002856 28 C -0.002641 29 H 0.000000 30 C -0.014608 31 H 0.000000 32 C -0.044220 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= -0.0031 Y= 0.6039 Z= -0.1478 Tot= 0.6217 N-N= 5.287585035616D+02 E-N=-8.818425929998D+02 KE=-1.241800520656D+02 Leave Link 601 at Fri May 8 11:04:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.23154831D-03 2.37579016D-01-5.81657824D-02 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:04:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:04:58 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 201.4361299329 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:04:58 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 1.674D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:04:59 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 11:04:59 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_fc1_conic_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:04:59 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 11:05:01 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.009862 CU -0.014624 UV -0.023502 TOTAL -230.541903 WARNING! : large rotation I J = 21 20 Step scaled by 0.5854224279376897 ITN= 1 MaxIt= 64 E= -230.4939149194 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5255416888 DE=-3.16D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5488057921 DE=-2.33D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5591255267 DE=-1.03D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5632954592 DE=-4.17D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5659540496 DE=-2.66D-03 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5668788072 DE=-9.25D-04 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5672402099 DE=-3.61D-04 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5674065612 DE=-1.66D-04 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5674999220 DE=-9.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5675104304 DE=-1.05D-05 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5675143592 DE=-3.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5675143053 DE= 5.39D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5675144052 DE=-1.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5675141181 DE= 2.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5675139626 DE= 1.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5675138154 DE= 1.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5675137300 DE= 8.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5675136683 DE= 6.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5675136305 DE= 3.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5675136051 DE= 2.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5675135890 DE= 1.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5675135783 DE= 1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5675135713 DE= 6.94D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7183757469 ( 1) 0.9163509 ( 3)-0.1908113 ( 31)-0.1633887 ( 17)-0.1400334 ( 13) 0.1326925 ( 64)-0.1200547 ( 36) 0.1190359 ( 101)-0.0505307 ( 6)-0.0447096 ( 67) 0.0439164 ( 60)-0.0412472 ( 20) 0.0403420 ( 42)-0.0392576 ( 29)-0.0378545 ( 69)-0.0374784 ( 11)-0.0358710 ( 78) 0.0346106 ( 105) 0.0342778 ( 40)-0.0336877 ( 142)-0.0312784 ( 14)-0.0303814 ( 7)-0.0296199 ( 22) 0.0281731 ( 2)-0.0244548 ( 43)-0.0234876 ( 52) 0.0224443 ( 73)-0.0213903 ( 62) 0.0196554 ( 135) 0.0194337 ( 41) 0.0189879 ( 47) 0.0188723 ( 171) 0.0184317 ( 57) 0.0174599 ( 160)-0.0159247 ( 12) 0.0157329 ( 30)-0.0153725 ( 53) 0.0149084 ( 84) 0.0144207 ( 9)-0.0140347 ( 50)-0.0138858 ( 145) 0.0132665 ( 10)-0.0130391 ( 116)-0.0126562 ( 163) 0.0120601 ( 86)-0.0117493 ( 51)-0.0116314 ( 98) 0.0111445 ( 110) 0.0104240 ( 8) 0.0100139 ( 93) 0.0098649 ( ( 2) EIGENVALUE -230.5675135667 ( 4) 0.6614445 ( 5) 0.5264314 ( 21) 0.2089125 ( 24) 0.1937311 ( 19)-0.1527547 ( 45) 0.1370329 ( 49) 0.1292444 ( 25)-0.1192193 ( 6) 0.1159448 ( 2)-0.1039519 ( 7)-0.0988980 ( 9) 0.0987502 ( 13)-0.0826790 ( 99)-0.0801244 ( 76) 0.0773096 ( 61) 0.0770468 ( 112)-0.0652108 ( 47) 0.0622958 ( 16) 0.0577088 ( 38)-0.0559160 ( 20) 0.0513907 ( 52)-0.0510688 ( 11) 0.0492173 ( 15)-0.0434452 ( 33) 0.0432532 ( 106)-0.0400159 ( 22)-0.0393824 ( 70)-0.0388979 ( 74) 0.0386374 ( 31)-0.0383740 ( 75) 0.0367660 ( 44) 0.0359263 ( 71) 0.0358297 ( 18)-0.0350652 ( 3)-0.0349719 ( 154) 0.0347121 ( 150) 0.0336506 ( 56)-0.0333800 ( 108)-0.0315249 ( 30) 0.0301099 ( 14) 0.0296480 ( 39) 0.0266683 ( 118) 0.0264502 ( 124) 0.0260665 ( 109)-0.0247835 ( 148)-0.0247020 ( 113)-0.0240354 ( 35)-0.0223506 ( 114)-0.0219474 ( 137)-0.0219288 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184776D+01 2 -0.123528D-02 0.134264D+01 3 0.174188D-03 -0.165934D-01 0.149656D+01 4 -0.245352D-01 -0.109617D-01 0.503927D-01 0.693007D+00 5 0.662381D-02 -0.306273D-01 -0.219400D-01 0.972355D-02 0.487252D+00 6 0.305286D-02 -0.810751D-02 0.333299D-01 0.622692D-02 -0.251070D-02 6 6 0.132779D+00 Density Matrix for State 1 1 2 3 4 5 1 0.194683D+01 2 0.123481D-02 0.186860D+01 3 -0.174224D-03 0.165937D-01 0.185074D+01 4 0.245353D-01 0.109618D-01 -0.503927D-01 0.152545D+00 5 -0.662370D-02 0.306274D-01 0.219400D-01 -0.972373D-02 0.129357D+00 6 -0.305290D-02 0.810737D-02 -0.333297D-01 -0.622687D-02 0.251031D-02 6 6 0.519220D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.189730D+01 2 -0.235554D-06 0.160562D+01 3 -0.179900D-07 0.152634D-06 0.167365D+01 4 0.534238D-07 0.371674D-07 -0.169686D-07 0.422776D+00 5 0.555283D-07 0.452601D-07 -0.113946D-08 -0.910153D-07 0.308305D+00 6 -0.203406D-07 -0.680135D-07 0.974312D-07 0.243779D-07 -0.196870D-06 6 6 0.923504D-01 MCSCF converged. Leave Link 510 at Fri May 8 11:07:41 2009, MaxMem= 157286400 cpu: 160.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:07:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:07:42 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.1508622 Derivative Coupling 0.0007317144 -0.0000910935 0.0020478969 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005664349 -0.0000447536 0.0015851827 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0258206644 0.0304207531 0.0864622712 -0.0965764191 -0.0011812004 -0.0228948589 0.0684114376 -0.0292233870 -0.0621235842 0.0713518946 -0.0345209666 -0.0569107987 -0.0006129561 -0.0066236305 0.0019744498 -0.0903091877 0.0045821649 -0.0223770434 0.0004729371 0.0057877281 -0.0025729073 0.0196777941 0.0300008554 0.0749279631 0.0002873135 -0.0008200768 0.0001558129 0.0001783725 0.0017136070 -0.0002743843 Unscaled Gradient Difference -0.0003933969 0.0043525053 -0.0013933971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0015867660 -0.0033803883 0.0007114928 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0275536621 0.0050494268 0.0095553357 -0.0123475644 0.0067618901 0.0204165932 -0.0288441304 -0.0009553721 -0.0153878557 0.0240437553 0.0358751504 0.0072316249 -0.0002898854 -0.0027301404 0.0004906669 0.0185339475 0.0140386173 -0.0351345014 0.0000810594 -0.0029257046 0.0016693403 0.0242105993 -0.0612520194 0.0139880982 0.0001386403 0.0020688634 -0.0018905199 0.0008338715 0.0030971714 -0.0002568779 Gradient of iOther State 0.0555947253 -0.0138188894 -0.0045716048 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0098441528 0.0113910116 0.0001489566 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0109792124 -0.0086783858 -0.0013654796 -0.0174602282 0.0032625754 0.0014391766 0.0282291133 -0.0023242792 0.0111914554 0.0387826625 -0.0619262030 0.0082026720 -0.0006316066 0.0052415908 -0.0023284911 0.0018422206 -0.0468020649 0.0354654510 0.0041715254 0.0043612215 -0.0040449189 -0.1098440029 0.1023247895 -0.0490171718 -0.0036191011 0.0070775236 0.0060343079 0.0017996319 -0.0001088901 -0.0011543533 Gradient of iVec State. 0.0552013284 -0.0094663841 -0.0059650019 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0082573868 0.0080106233 0.0008604494 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0165744497 -0.0036289590 0.0081898561 -0.0298077926 0.0100244655 0.0218557699 -0.0006150171 -0.0032796513 -0.0041964003 0.0628264178 -0.0260510526 0.0154342969 -0.0009214919 0.0025114505 -0.0018378242 0.0203761681 -0.0327634476 0.0003309496 0.0042525849 0.0014355169 -0.0023755786 -0.0856334036 0.0410727701 -0.0350290736 -0.0034804608 0.0091463871 0.0041437879 0.0026335034 0.0029882813 -0.0014112312 The angle between DerCp and UGrDif has cos=-0.045 and it is: 1.615 rad or : 92.55 degrees. The length**2 of DerCp is:0.0535 and GrDif is:0.0109 But the length of DerCp is:0.2313 and GrDif is:0.1042 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2313) and UGrDif(L=0.1042) is 92.55 degs Angle of Force (L=0.1481) and UGrDif(L=0.1042) is 101.55 degs Angle of Force (L=0.1481) and DerCp (L=0.2313) is 86.15 degs Projected Gradient of iVec State. 0.0550635900 -0.0082412906 -0.0064325645 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0078331485 0.0070634622 0.0010009770 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0252723705 -0.0033473427 0.0076440341 -0.0296681237 0.0119665395 0.0284411777 -0.0112651908 -0.0024568198 -0.0061963248 0.0669114240 -0.0146925891 0.0195887642 -0.0009799757 0.0019924139 -0.0017738121 0.0289499102 -0.0289940519 -0.0086954584 0.0042576811 0.0003982365 -0.0018109621 -0.0795724250 0.0227600914 -0.0339000671 -0.0034522724 0.0097577065 0.0036073261 0.0028609013 0.0037936441 -0.0014730901 Projected Ivec Gradient: RMS= 0.01434 MAX= 0.07957 Leave Link 1003 at Fri May 8 11:08:35 2009, MaxMem= 157286400 cpu: 52.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.500986 0.000005 -0.000178 0.004071 0.003894 -0.035771 2 H 0.000005 0.485041 0.389018 -0.033276 -0.033958 0.002998 3 C -0.000178 0.389018 5.074747 0.471064 0.455661 -0.063128 4 C 0.004071 -0.033276 0.471064 5.044730 -0.054004 0.444798 5 C 0.003894 -0.033958 0.455661 -0.054004 5.083817 -0.010419 6 C -0.035771 0.002998 -0.063128 0.444798 -0.010419 5.161901 7 H -0.000073 -0.001911 -0.033604 0.393453 0.003021 -0.036773 8 C -0.043014 0.003110 -0.063841 -0.014767 0.423226 -0.062484 9 H -0.000063 -0.001685 -0.034705 0.002989 0.391383 -0.000131 10 C 0.395397 0.000069 -0.000908 -0.058202 -0.053809 0.398696 11 H -0.003168 -0.000099 0.003415 -0.037077 -0.000207 0.393043 12 H -0.002603 -0.000109 0.003519 -0.000089 -0.038658 0.004581 7 8 9 10 11 12 1 H -0.000073 -0.043014 -0.000063 0.395397 -0.003168 -0.002603 2 H -0.001911 0.003110 -0.001685 0.000069 -0.000099 -0.000109 3 C -0.033604 -0.063841 -0.034705 -0.000908 0.003415 0.003519 4 C 0.393453 -0.014767 0.002989 -0.058202 -0.037077 -0.000089 5 C 0.003021 0.423226 0.391383 -0.053809 -0.000207 -0.038658 6 C -0.036773 -0.062484 -0.000131 0.398696 0.393043 0.004581 7 H 0.481945 -0.000092 -0.000098 0.002922 -0.003489 0.000006 8 C -0.000092 5.214149 -0.030977 0.394740 0.005588 0.388421 9 H -0.000098 -0.030977 0.476602 0.002098 0.000007 -0.002363 10 C 0.002922 0.394740 0.002098 5.168329 -0.044489 -0.034403 11 H -0.003489 0.005588 0.000007 -0.044489 0.509399 -0.000107 12 H 0.000006 0.388421 -0.002363 -0.034403 -0.000107 0.505431 Mulliken atomic charges: 1 1 H 0.180517 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 0.190796 23 H 0.000000 24 H 0.000000 25 C -0.201061 26 C -0.163689 27 C -0.169947 28 C -0.197311 29 H 0.194692 30 C -0.214058 31 H 0.196942 32 C -0.170439 33 H 0.177183 34 H 0.176374 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 -0.010265 26 C 0.031003 27 C 0.026996 28 C -0.020128 29 H 0.000000 30 C -0.037684 31 H 0.000000 32 C 0.010078 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 554.9825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1496 Y= 0.2466 Z= -0.0935 Tot= 0.3032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7326 YY= -38.8284 ZZ= -33.1246 XY= 0.0318 XZ= 0.1691 YZ= 2.2039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1626 YY= -3.9332 ZZ= 1.7706 XY= 0.0318 XZ= 0.1691 YZ= 2.2039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.1362 YYY= 80.0713 ZZZ= -35.1007 XYY= 4.9049 XXY= 25.0433 XXZ= -11.2802 XZZ= 5.8642 YZZ= 24.3855 YYZ= -16.2903 XYZ= -0.7223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -277.8380 YYYY= -197.7342 ZZZZ= -269.4866 XXXY= 4.4537 XXXZ= -1.3394 YYYX= 6.1531 YYYZ= -12.0700 ZZZX= -0.1525 ZZZY= -5.0905 XXYY= -86.3796 XXZZ= -90.5097 YYZZ= -79.1598 XXYZ= -1.0405 YYXZ= -0.8188 ZZXY= 0.3448 N-N= 2.014361299329D+02 E-N=-9.401628122893D+02 KE= 2.307803298420D+02 Leave Link 601 at Fri May 8 11:08:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.085633404 RMS 0.014660480 Leave Link 716 at Fri May 8 11:08:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 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 11:08:38 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.518311866 ECS= 2.249678352 EG= 0.209992902 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.977983121 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 119.2624049558 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:08:39 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 11:08:39 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 11:08:39 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_fc1_conic_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:08:39 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= 0.192938239938854 DIIS: error= 3.74D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.192938239938854 IErMin= 1 ErrMin= 3.74D-02 ErrMax= 3.74D-02 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 1.94D-02 IDIUse=3 WtCom= 6.26D-01 WtEn= 3.74D-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=9.34D-03 MaxDP=6.52D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.118994865990885 Delta-E= -0.073943373948 Rises=F Damp=F DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.118994865990885 IErMin= 2 ErrMin= 1.37D-02 ErrMax= 1.37D-02 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 1.94D-02 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 Coeff-Com: -0.527D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.455D+00 0.145D+01 RMSDP=6.38D-03 MaxDP=4.58D-02 DE=-7.39D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.100397155457117 Delta-E= -0.018597710534 Rises=F Damp=F DIIS: error= 2.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.100397155457117 IErMin= 3 ErrMin= 2.75D-03 ErrMax= 2.75D-03 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 3.17D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.75D-02 Coeff-Com: 0.259D+00-0.982D+00 0.172D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.252D+00-0.955D+00 0.170D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=2.50D-03 MaxDP=1.70D-02 DE=-1.86D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.986812082471147E-01 Delta-E= -0.001715947210 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.986812082471147E-01 IErMin= 4 ErrMin= 2.58D-04 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: -0.728D-01 0.283D+00-0.583D+00 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.726D-01 0.282D+00-0.582D+00 0.137D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=1.59D-03 DE=-1.72D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.986538974819950E-01 Delta-E= -0.000027310765 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.986538974819950E-01 IErMin= 5 ErrMin= 7.53D-05 ErrMax= 7.53D-05 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 3.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.454D-02 0.299D-01-0.389D+00 0.136D+01 Coeff: 0.110D-02-0.454D-02 0.299D-01-0.389D+00 0.136D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.80D-05 MaxDP=5.86D-04 DE=-2.73D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.986514466204653E-01 Delta-E= -0.000002450862 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.986514466204653E-01 IErMin= 6 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.940D-02 0.114D-01 0.109D+00-0.641D+00 0.153D+01 Coeff: 0.238D-02-0.940D-02 0.114D-01 0.109D+00-0.641D+00 0.153D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=2.25D-04 DE=-2.45D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.986511446710665E-01 Delta-E= -0.000000301949 Rises=F Damp=F DIIS: error= 9.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.986511446710665E-01 IErMin= 7 ErrMin= 9.21D-06 ErrMax= 9.21D-06 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.882D-02-0.146D-01-0.288D-01 0.288D+00-0.100D+01 Coeff-Com: 0.175D+01 Coeff: -0.225D-02 0.882D-02-0.146D-01-0.288D-01 0.288D+00-0.100D+01 Coeff: 0.175D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.07D-04 DE=-3.02D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.986510857114666E-01 Delta-E= -0.000000058960 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.986510857114666E-01 IErMin= 8 ErrMin= 4.42D-06 ErrMax= 4.42D-06 EMaxC= 1.00D-01 BMatC= 6.67D-10 BMatP= 4.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-03-0.362D-02 0.687D-02-0.345D-02-0.510D-01 0.293D+00 Coeff-Com: -0.931D+00 0.169D+01 Coeff: 0.925D-03-0.362D-02 0.687D-02-0.345D-02-0.510D-01 0.293D+00 Coeff: -0.931D+00 0.169D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.80D-06 MaxDP=5.82D-05 DE=-5.90D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.986510749720395E-01 Delta-E= -0.000000010739 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.986510749720395E-01 IErMin= 9 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 6.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.498D-03-0.126D-02 0.491D-02-0.104D-01-0.281D-01 Coeff-Com: 0.295D+00-0.103D+01 0.176D+01 Coeff: -0.127D-03 0.498D-03-0.126D-02 0.491D-02-0.104D-01-0.281D-01 Coeff: 0.295D+00-0.103D+01 0.176D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=2.51D-05 DE=-1.07D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.986510732554819E-01 Delta-E= -0.000000001717 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.986510732554819E-01 IErMin=10 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.561D-04 0.264D-03-0.243D-02 0.949D-02-0.728D-02 Coeff-Com: -0.919D-01 0.456D+00-0.113D+01 0.177D+01 Coeff: 0.161D-04-0.561D-04 0.264D-03-0.243D-02 0.949D-02-0.728D-02 Coeff: -0.919D-01 0.456D+00-0.113D+01 0.177D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=7.80D-06 DE=-1.72D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.986510730716361E-01 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.986510730716361E-01 IErMin=11 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 9.58D-13 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-05-0.135D-04-0.427D-04 0.977D-03-0.427D-02 0.406D-02 Coeff-Com: 0.386D-01-0.201D+00 0.528D+00-0.103D+01 0.167D+01 Coeff: 0.279D-05-0.135D-04-0.427D-04 0.977D-03-0.427D-02 0.406D-02 Coeff: 0.386D-01-0.201D+00 0.528D+00-0.103D+01 0.167D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=1.73D-06 DE=-1.84D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.986510730602390E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.986510730602390E-01 IErMin=12 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 5.51D-14 BMatP= 9.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-06 0.466D-05 0.112D-04-0.294D-03 0.127D-02-0.743D-03 Coeff-Com: -0.148D-01 0.715D-01-0.184D+00 0.375D+00-0.772D+00 0.152D+01 Coeff: -0.880D-06 0.466D-05 0.112D-04-0.294D-03 0.127D-02-0.743D-03 Coeff: -0.148D-01 0.715D-01-0.184D+00 0.375D+00-0.772D+00 0.152D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=3.86D-07 DE=-1.14D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.986510730596706E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.51D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.986510730596706E-01 IErMin=13 ErrMin= 6.51D-09 ErrMax= 6.51D-09 EMaxC= 1.00D-01 BMatC= 3.01D-15 BMatP= 5.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-07-0.783D-06-0.568D-05 0.104D-03-0.420D-03-0.181D-04 Coeff-Com: 0.666D-02-0.296D-01 0.740D-01-0.148D+00 0.311D+00-0.758D+00 Coeff-Com: 0.154D+01 Coeff: 0.695D-07-0.783D-06-0.568D-05 0.104D-03-0.420D-03-0.181D-04 Coeff: 0.666D-02-0.296D-01 0.740D-01-0.148D+00 0.311D+00-0.758D+00 Coeff: 0.154D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.93D-09 MaxDP=7.31D-08 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=9.93D-09 MaxDP=7.31D-08 DE=-5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.986510730597E-01 A.U. after 14 cycles Convg = 0.9933D-08 -V/T = 1.0020 KE=-4.948547532618D+01 PE=-1.682108452799D+02 EE= 9.853256672340D+01 Leave Link 502 at Fri May 8 11:08:39 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 -- -1.42032 -1.15220 -1.13631 -0.85624 -0.83579 Alpha occ. eigenvalues -- -0.65519 -0.61404 -0.55349 -0.52769 -0.51577 Alpha occ. eigenvalues -- -0.47778 -0.44594 -0.43323 -0.34915 -0.34247 Alpha virt. eigenvalues -- 0.00273 0.01386 0.09205 0.14513 0.15155 Alpha virt. eigenvalues -- 0.15672 0.16235 0.16421 0.16977 0.18754 Alpha virt. eigenvalues -- 0.19166 0.19665 0.20499 0.20726 0.22144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.868035 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870453 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.115227 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137713 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142929 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114817 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 0.870194 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.131599 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.123039 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.882130 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879936 Mulliken atomic charges: 1 1 H 0.131965 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 0.129547 23 H 0.000000 24 H 0.000000 25 C -0.115227 26 C -0.137713 27 C -0.142929 28 C -0.114817 29 H 0.129806 30 C -0.131599 31 H 0.136072 32 C -0.123039 33 H 0.117870 34 H 0.120064 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 0.014320 26 C -0.007907 27 C -0.006857 28 C 0.003052 29 H 0.000000 30 C -0.011535 31 H 0.000000 32 C 0.008926 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= 0.0872 Y= 0.2956 Z= -0.0556 Tot= 0.3131 N-N= 1.192624049558D+02 E-N=-1.682108452570D+02 KE=-4.948547532618D+01 Leave Link 601 at Fri May 8 11:08:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.43111089D-02 1.16279664D-01-2.18920303D-02 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:08:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.098651073060 ONIOM: gridpoint 2 method: high system: model energy: -230.567513566742 ONIOM: gridpoint 3 method: low system: real energy: 0.068096805579 ONIOM: extrapolated energy = -230.598067834222 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2317) and UGrDif(L=0.1032) is 92.53 degs Angle of Force (L=0.1340) and UGrDif(L=0.1032) is 99.99 degs Angle of Force (L=0.1340) and DerCp (L=0.2317) is 85.60 degs Conical Intersection: SCoef= 2.92339076 EDif= -0.15086218 (' Scaled Projected Gradient of iVec State. ') 0.0390427873 0.0030577539 -0.0075490560 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0023818064 -0.0018947773 0.0021965851 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1051599178 0.0103106736 0.0356191721 -0.0647753734 0.0313350241 0.0869726609 -0.0940524297 -0.0051157711 -0.0501016012 0.1355819590 0.0881413205 0.0404496244 -0.0018085600 -0.0058089474 -0.0003738036 0.0822676326 0.0111990279 -0.1092580375 0.0044885788 -0.0079959616 0.0029766504 0.0046045548 -0.1515723341 0.0030831858 -0.0030559791 0.0156848859 -0.0018073423 0.0052485538 0.0126591054 -0.0022080381 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:08:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039042787 -0.003057754 0.007549056 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.002381806 0.001894777 -0.002196585 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.105159918 -0.010310674 -0.035619172 26 6 0.064775373 -0.031335024 -0.086972661 27 6 0.094052430 0.005115771 0.050101601 28 6 -0.135581959 -0.088141320 -0.040449624 29 1 0.001808560 0.005808947 0.000373804 30 6 -0.082267633 -0.011199028 0.109258038 31 1 -0.004488579 0.007995962 -0.002976650 32 6 -0.004604555 0.151572334 -0.003083186 33 1 0.003055979 -0.015684886 0.001807342 34 1 -0.005248554 -0.012659105 0.002208038 ------------------------------------------------------------------- Cartesian Forces: Max 0.151572334 RMS 0.032594823 Leave Link 716 at Fri May 8 11:08:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.136719768 RMS 0.020072654 Search for a local minimum. Step number 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00450 0.00494 0.00610 0.00707 0.01083 Eigenvalues --- 0.01338 0.01352 0.01708 0.01845 0.01887 Eigenvalues --- 0.01938 0.02082 0.02178 0.02332 0.02717 Eigenvalues --- 0.03068 0.03497 0.03554 0.03657 0.03810 Eigenvalues --- 0.04410 0.04620 0.04804 0.04882 0.04904 Eigenvalues --- 0.05039 0.05144 0.05352 0.06247 0.06537 Eigenvalues --- 0.06760 0.07150 0.08298 0.08442 0.08442 Eigenvalues --- 0.08524 0.08527 0.08632 0.08696 0.08897 Eigenvalues --- 0.09199 0.10115 0.11633 0.12289 0.12339 Eigenvalues --- 0.12352 0.12574 0.12904 0.14224 0.14804 Eigenvalues --- 0.15409 0.15850 0.15932 0.17938 0.20790 Eigenvalues --- 0.21233 0.21576 0.21834 0.21937 0.23116 Eigenvalues --- 0.23694 0.28514 0.29206 0.29342 0.29737 Eigenvalues --- 0.30063 0.30154 0.30306 0.30801 0.31189 Eigenvalues --- 0.31190 0.31276 0.31276 0.31284 0.31285 Eigenvalues --- 0.31289 0.31289 0.31333 0.31339 0.31342 Eigenvalues --- 0.31345 0.31387 0.31387 0.31451 0.31452 Eigenvalues --- 0.34817 0.36371 0.36485 0.36486 0.36496 Eigenvalues --- 0.36496 0.39014 0.42564 0.43885 0.44730 Eigenvalues --- 0.470111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 62.94 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.132 Iteration 1 RMS(Cart)= 0.02992883 RMS(Int)= 0.00078763 Iteration 2 RMS(Cart)= 0.00107650 RMS(Int)= 0.00031548 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00031548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 R2 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 R3 2.89014 -0.00058 0.00000 -0.00007 -0.00006 2.89008 R4 2.64562 0.02768 0.00000 0.01170 0.01195 2.65757 R5 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 R6 2.12064 0.00000 0.00000 0.00000 0.00000 2.12064 R7 2.87546 0.00550 0.00000 -0.00077 -0.00091 2.87454 R8 2.12164 0.00000 0.00000 0.00000 0.00000 2.12163 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.87821 0.00963 0.00000 -0.00072 -0.00094 2.87727 R11 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 R12 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 R13 2.87244 0.00749 0.00000 -0.00084 -0.00103 2.87141 R14 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 R15 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 R16 2.87813 0.00985 0.00000 -0.00067 -0.00089 2.87724 R17 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 R18 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 R19 2.87536 0.00622 0.00000 -0.00058 -0.00074 2.87462 R20 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 R21 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 R22 2.89183 0.00048 0.00000 0.00024 0.00024 2.89207 R23 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 R24 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 R25 2.78312 -0.00653 0.00000 0.00200 0.00223 2.78536 R26 2.65244 0.08534 0.00000 0.02815 0.02862 2.68106 R27 2.65238 0.09318 0.00000 0.03023 0.03062 2.68300 R28 2.61510 0.13672 0.00000 0.03978 0.03999 2.65509 R29 2.03329 -0.00173 0.00000 -0.00063 -0.00063 2.03266 R30 2.70285 0.12736 0.00000 0.04228 0.04230 2.74515 R31 2.03313 -0.00339 0.00000 -0.00123 -0.00123 2.03190 R32 2.73516 0.12424 0.00000 0.04244 0.04219 2.77735 R33 2.03313 -0.00079 0.00000 -0.00029 -0.00029 2.03284 R34 2.84142 0.08279 0.00000 0.03174 0.03143 2.87285 R35 2.03329 -0.00148 0.00000 -0.00054 -0.00054 2.03275 A1 1.87140 -0.00195 0.00000 -0.00058 -0.00051 1.87089 A2 1.91039 0.00458 0.00000 -0.00005 -0.00017 1.91022 A3 2.05909 0.00029 0.00000 -0.00055 -0.00059 2.05850 A4 1.90212 0.00335 0.00000 -0.00163 -0.00179 1.90033 A5 2.07604 0.00545 0.00000 -0.00085 -0.00100 2.07504 A6 1.62048 -0.01205 0.00000 0.00414 0.00457 1.62505 A7 1.90012 0.00050 0.00000 0.00010 0.00005 1.90017 A8 1.86889 -0.00378 0.00000 -0.00069 -0.00066 1.86824 A9 2.00474 0.00538 0.00000 0.00128 0.00131 2.00605 A10 1.87064 0.00080 0.00000 -0.00023 -0.00022 1.87041 A11 1.91257 -0.00385 0.00000 -0.00010 -0.00006 1.91251 A12 1.90201 0.00074 0.00000 -0.00048 -0.00054 1.90147 A13 1.89936 -0.00118 0.00000 0.00053 0.00057 1.89993 A14 1.89716 -0.00387 0.00000 0.00004 0.00010 1.89726 A15 1.98182 0.00828 0.00000 -0.00128 -0.00145 1.98037 A16 1.86288 0.00126 0.00000 0.00022 0.00019 1.86307 A17 1.92197 -0.00041 0.00000 0.00071 0.00073 1.92270 A18 1.89679 -0.00451 0.00000 -0.00015 -0.00006 1.89673 A19 1.90951 -0.00655 0.00000 0.00015 0.00029 1.90980 A20 1.90518 0.00000 0.00000 0.00004 0.00005 1.90523 A21 1.97230 0.01101 0.00000 -0.00044 -0.00069 1.97161 A22 1.86318 0.00167 0.00000 0.00007 0.00003 1.86321 A23 1.90926 -0.00470 0.00000 0.00012 0.00020 1.90946 A24 1.90123 -0.00189 0.00000 0.00008 0.00014 1.90138 A25 1.90936 -0.00482 0.00000 -0.00017 -0.00010 1.90925 A26 1.90130 -0.00153 0.00000 0.00048 0.00051 1.90180 A27 1.97222 0.01063 0.00000 -0.00069 -0.00085 1.97137 A28 1.86322 0.00161 0.00000 0.00012 0.00010 1.86331 A29 1.90947 -0.00643 0.00000 0.00003 0.00014 1.90961 A30 1.90509 0.00011 0.00000 0.00028 0.00026 1.90536 A31 1.92191 -0.00071 0.00000 0.00105 0.00110 1.92300 A32 1.89682 -0.00537 0.00000 -0.00087 -0.00076 1.89606 A33 1.98158 0.01024 0.00000 -0.00041 -0.00068 1.98090 A34 1.86303 0.00156 0.00000 0.00006 0.00002 1.86305 A35 1.89945 -0.00158 0.00000 0.00085 0.00091 1.90037 A36 1.89722 -0.00468 0.00000 -0.00067 -0.00057 1.89664 A37 1.90199 -0.00062 0.00000 -0.00155 -0.00157 1.90042 A38 1.91244 -0.00458 0.00000 0.00036 0.00038 1.91283 A39 1.99778 0.00891 0.00000 0.00263 0.00262 2.00040 A40 1.87068 0.00132 0.00000 -0.00047 -0.00047 1.87021 A41 1.87873 -0.00512 0.00000 -0.00166 -0.00162 1.87710 A42 1.89792 -0.00029 0.00000 0.00047 0.00044 1.89835 A43 1.90514 0.00356 0.00000 -0.00034 -0.00045 1.90469 A44 1.89683 0.00128 0.00000 -0.00216 -0.00229 1.89455 A45 1.92558 -0.00845 0.00000 0.00567 0.00607 1.93165 A46 1.87147 -0.00112 0.00000 -0.00095 -0.00090 1.87058 A47 1.92848 0.00056 0.00000 -0.00038 -0.00048 1.92800 A48 1.93512 0.00445 0.00000 -0.00205 -0.00220 1.93293 A49 2.09389 0.00047 0.00000 0.00553 0.00578 2.09967 A50 2.09054 0.00431 0.00000 0.00668 0.00691 2.09744 A51 2.08154 -0.00518 0.00000 -0.00957 -0.01015 2.07139 A52 2.10669 0.00494 0.00000 -0.00087 -0.00148 2.10522 A53 2.09385 -0.00438 0.00000 -0.00096 -0.00068 2.09316 A54 2.07809 -0.00080 0.00000 0.00210 0.00242 2.08052 A55 2.05023 0.01148 0.00000 0.00038 -0.00052 2.04971 A56 2.09055 -0.00188 0.00000 0.00325 0.00367 2.09422 A57 2.13388 -0.01028 0.00000 -0.00299 -0.00252 2.13135 A58 2.08971 -0.02220 0.00000 -0.02183 -0.02301 2.06670 A59 2.10157 -0.00106 0.00000 0.00051 0.00106 2.10263 A60 1.99758 0.01896 0.00000 0.01455 0.01507 2.01265 A61 2.09578 -0.01447 0.00000 -0.02212 -0.02351 2.07228 A62 2.04566 0.00649 0.00000 0.01134 0.01207 2.05773 A63 2.07270 0.00461 0.00000 0.00638 0.00701 2.07971 A64 2.17204 -0.01378 0.00000 -0.01935 -0.01968 2.15235 A65 1.99373 -0.00246 0.00000 -0.00702 -0.00747 1.98626 A66 1.87088 0.00560 0.00000 -0.02879 -0.03147 1.83941 D1 -2.82555 -0.00021 0.00000 0.00187 0.00191 -2.82365 D2 -0.80854 -0.00100 0.00000 0.00130 0.00133 -0.80722 D3 1.30597 0.00062 0.00000 0.00100 0.00101 1.30697 D4 -0.78393 0.00196 0.00000 0.00021 0.00017 -0.78376 D5 1.23307 0.00116 0.00000 -0.00036 -0.00041 1.23267 D6 -2.93560 0.00279 0.00000 -0.00065 -0.00073 -2.93633 D7 1.34499 0.00357 0.00000 0.00065 0.00058 1.34557 D8 -2.92119 0.00277 0.00000 0.00008 0.00000 -2.92119 D9 -0.80667 0.00440 0.00000 -0.00022 -0.00032 -0.80700 D10 2.53381 -0.00327 0.00000 -0.04201 -0.04241 2.49139 D11 0.18502 0.00822 0.00000 0.04451 0.04480 0.22982 D12 0.21936 -0.00706 0.00000 -0.03931 -0.03958 0.17978 D13 -2.12943 0.00443 0.00000 0.04721 0.04763 -2.08180 D14 -1.76263 -0.00509 0.00000 -0.03973 -0.04003 -1.80266 D15 2.17177 0.00640 0.00000 0.04679 0.04718 2.21895 D16 -0.45656 0.00064 0.00000 0.00444 0.00443 -0.45214 D17 -2.47913 0.00188 0.00000 0.00387 0.00383 -2.47530 D18 1.69069 0.00494 0.00000 0.00487 0.00479 1.69548 D19 -2.60156 -0.00090 0.00000 0.00345 0.00345 -2.59811 D20 1.65905 0.00035 0.00000 0.00288 0.00286 1.66191 D21 -0.45431 0.00341 0.00000 0.00388 0.00382 -0.45049 D22 1.63975 -0.00010 0.00000 0.00405 0.00406 1.64381 D23 -0.38282 0.00114 0.00000 0.00348 0.00347 -0.37935 D24 -2.49618 0.00421 0.00000 0.00449 0.00442 -2.49176 D25 1.69302 -0.00292 0.00000 -0.00049 -0.00046 1.69257 D26 -0.33996 -0.00123 0.00000 -0.00069 -0.00069 -0.34065 D27 -2.45838 -0.00616 0.00000 -0.00053 -0.00045 -2.45883 D28 -2.45538 0.00110 0.00000 -0.00018 -0.00019 -2.45557 D29 1.79482 0.00279 0.00000 -0.00037 -0.00043 1.79439 D30 -0.32360 -0.00214 0.00000 -0.00021 -0.00019 -0.32379 D31 -0.42055 -0.00022 0.00000 0.00040 0.00041 -0.42014 D32 -2.45353 0.00147 0.00000 0.00020 0.00017 -2.45336 D33 1.71123 -0.00345 0.00000 0.00036 0.00041 1.71165 D34 -1.41339 0.00511 0.00000 -0.00088 -0.00097 -1.41436 D35 0.61737 0.00349 0.00000 -0.00056 -0.00063 0.61674 D36 2.73790 0.00958 0.00000 -0.00032 -0.00050 2.73740 D37 0.71853 0.00083 0.00000 -0.00090 -0.00092 0.71761 D38 2.74929 -0.00079 0.00000 -0.00058 -0.00058 2.74871 D39 -1.41336 0.00531 0.00000 -0.00034 -0.00045 -1.41381 D40 2.74915 -0.00085 0.00000 -0.00070 -0.00069 2.74846 D41 -1.50328 -0.00247 0.00000 -0.00038 -0.00034 -1.50362 D42 0.61726 0.00362 0.00000 -0.00014 -0.00021 0.61705 D43 -0.32524 -0.00221 0.00000 -0.00330 -0.00328 -0.32852 D44 1.70975 -0.00383 0.00000 -0.00315 -0.00308 1.70667 D45 -2.45993 -0.00688 0.00000 -0.00489 -0.00480 -2.46473 D46 -2.45707 0.00136 0.00000 -0.00263 -0.00267 -2.45974 D47 -0.42208 -0.00027 0.00000 -0.00248 -0.00247 -0.42455 D48 1.69143 -0.00331 0.00000 -0.00422 -0.00419 1.68724 D49 1.79315 0.00299 0.00000 -0.00295 -0.00301 1.79014 D50 -2.45504 0.00136 0.00000 -0.00280 -0.00282 -2.45785 D51 -0.34154 -0.00168 0.00000 -0.00455 -0.00453 -0.34607 D52 -2.49645 0.00486 0.00000 0.00844 0.00839 -2.48806 D53 -0.45460 0.00350 0.00000 0.00719 0.00714 -0.44747 D54 1.68242 0.00595 0.00000 0.00995 0.00987 1.69229 D55 1.63966 -0.00012 0.00000 0.00675 0.00677 1.64643 D56 -2.60168 -0.00148 0.00000 0.00550 0.00552 -2.59616 D57 -0.46465 0.00097 0.00000 0.00826 0.00826 -0.45640 D58 -0.38317 0.00143 0.00000 0.00659 0.00656 -0.37661 D59 1.65868 0.00007 0.00000 0.00534 0.00532 1.66399 D60 -2.48749 0.00252 0.00000 0.00810 0.00805 -2.47943 D61 1.31291 0.00068 0.00000 -0.00602 -0.00600 1.30691 D62 -2.93448 0.00202 0.00000 -0.00854 -0.00859 -2.94307 D63 -0.80935 0.00304 0.00000 -0.00893 -0.00899 -0.81834 D64 -0.80425 -0.00059 0.00000 -0.00454 -0.00451 -0.80876 D65 1.23154 0.00075 0.00000 -0.00707 -0.00711 1.22444 D66 -2.92652 0.00177 0.00000 -0.00746 -0.00750 -2.93402 D67 -2.82538 0.00072 0.00000 -0.00336 -0.00333 -2.82871 D68 -0.78959 0.00206 0.00000 -0.00588 -0.00592 -0.79551 D69 1.33554 0.00309 0.00000 -0.00627 -0.00632 1.32922 D70 1.72651 -0.00010 0.00000 0.01236 0.01239 1.73890 D71 -1.21538 0.00280 0.00000 -0.00167 -0.00165 -1.21703 D72 -0.38186 0.00063 0.00000 0.00931 0.00927 -0.37259 D73 2.95943 0.00352 0.00000 -0.00471 -0.00477 2.95466 D74 -2.45437 -0.00117 0.00000 0.01204 0.01208 -2.44228 D75 0.88692 0.00173 0.00000 -0.00199 -0.00195 0.88497 D76 -2.79483 0.00564 0.00000 -0.00241 -0.00260 -2.79743 D77 0.24340 0.00284 0.00000 0.00076 0.00058 0.24398 D78 0.14809 0.00384 0.00000 0.01339 0.01315 0.16125 D79 -3.09686 0.00104 0.00000 0.01656 0.01633 -3.08053 D80 2.76528 -0.01002 0.00000 0.01351 0.01371 2.77899 D81 -0.23953 -0.00377 0.00000 0.00872 0.00885 -0.23068 D82 -0.17803 -0.00778 0.00000 -0.00213 -0.00189 -0.17992 D83 3.10035 -0.00153 0.00000 -0.00692 -0.00675 3.09360 D84 0.36503 0.00625 0.00000 0.04460 0.04426 0.40929 D85 3.02873 0.00105 0.00000 0.03233 0.03230 3.06103 D86 -2.67412 0.00924 0.00000 0.04164 0.04129 -2.63283 D87 -0.01042 0.00404 0.00000 0.02936 0.02933 0.01890 D88 -0.27972 -0.00786 0.00000 -0.06689 -0.06668 -0.34640 D89 -3.02606 0.00014 0.00000 -0.05653 -0.05660 -3.08266 D90 2.72145 -0.01351 0.00000 -0.06145 -0.06119 2.66026 D91 -0.02489 -0.00551 0.00000 -0.05109 -0.05111 -0.07600 D92 -3.13640 -0.01134 0.00000 -0.02808 -0.02833 3.11846 D93 -0.74250 -0.02448 0.00000 -0.10179 -0.10102 -0.84352 D94 0.45602 -0.00201 0.00000 -0.01354 -0.01397 0.44206 D95 2.84993 -0.01514 0.00000 -0.08726 -0.08666 2.76327 D96 -3.09792 0.00778 0.00000 0.04373 0.04351 -3.05441 D97 0.70591 0.02533 0.00000 0.11360 0.11279 0.81870 D98 -0.35763 -0.00001 0.00000 0.03418 0.03432 -0.32331 D99 -2.83698 0.01754 0.00000 0.10406 0.10359 -2.73339 Item Value Threshold Converged? Maximum Force 0.136720 0.000450 NO RMS Force 0.020073 0.000300 NO Maximum Displacement 0.227538 0.001800 NO RMS Displacement 0.030303 0.001200 NO Predicted change in Energy=-3.611303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:08:40 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806595 0.150030 0.912961 2 1 0 -2.980970 0.385899 1.996831 3 1 0 -3.628995 -0.541497 0.587305 4 6 0 -2.888673 1.437770 0.092016 5 1 0 -3.048688 1.171350 -0.985820 6 1 0 -3.803294 1.989456 0.436149 7 6 0 -1.682151 2.355747 0.216504 8 1 0 -1.186376 2.171179 1.206778 9 1 0 -2.038985 3.419740 0.226849 10 6 0 -0.675186 2.190207 -0.913491 11 1 0 -0.856672 2.975634 -1.692635 12 1 0 -0.839386 1.196175 -1.411185 13 6 0 0.766249 2.272532 -0.439873 14 1 0 1.060092 3.348537 -0.326950 15 1 0 0.842707 1.806997 0.580014 16 6 0 1.740989 1.577839 -1.380881 17 1 0 1.191643 0.859553 -2.046319 18 1 0 2.204320 2.349652 -2.050976 19 6 0 2.851592 0.829528 -0.659359 20 1 0 3.804021 0.943095 -1.241795 21 1 0 3.023089 1.291065 0.348551 22 6 0 2.597397 -0.668700 -0.478041 23 1 0 2.750432 -1.189516 -1.460966 24 1 0 3.361745 -1.076826 0.235986 25 6 0 1.232744 -0.907889 0.024979 26 6 0 0.198768 -1.294375 -0.866310 27 6 0 0.886438 -0.539580 1.351703 28 6 0 -1.150670 -1.129692 -0.511400 29 1 0 0.443256 -1.631130 -1.858189 30 6 0 -0.523897 -0.360382 1.650187 31 1 0 1.656875 -0.285819 2.057508 32 6 0 -1.489281 -0.119328 0.500805 33 1 0 -1.931488 -1.354125 -1.216492 34 1 0 -0.791077 -0.027611 2.637596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122860 0.000000 3 H 1.122766 1.807419 0.000000 4 C 1.529366 2.177905 2.170458 0.000000 5 H 2.169580 3.085082 2.396941 1.121747 0.000000 6 H 2.145751 2.383976 2.541447 1.122192 1.805748 7 C 2.571890 2.955807 3.510231 1.521143 2.171590 8 H 2.607007 2.651787 3.702533 2.162961 3.045546 9 H 3.427971 3.636532 4.283628 2.160638 2.746876 10 C 3.470037 4.128213 4.294134 2.544943 2.583953 11 H 4.309916 4.983125 5.025348 3.111115 2.925741 12 H 3.219625 4.105789 3.846477 2.552951 2.250014 13 C 4.370400 4.851655 5.319025 3.786581 4.008042 14 H 5.169052 5.523347 6.160825 4.406735 4.696416 15 H 4.021666 4.318263 5.050901 3.781226 4.242503 16 C 5.289695 5.926766 6.099350 4.860331 4.823102 17 H 5.024607 5.829418 5.668993 4.642822 4.382041 18 H 6.223547 6.865006 7.024731 5.600226 5.487900 19 C 5.911767 6.424245 6.740318 5.821096 5.919182 20 H 6.998012 7.538917 7.797394 6.842215 6.861285 21 H 5.967054 6.291651 6.904021 5.919144 6.217825 22 C 5.639888 6.193169 6.318157 5.904164 5.960025 23 H 6.189545 6.876573 6.731451 6.412012 6.279270 24 H 6.325496 6.743158 7.020004 6.738817 6.902228 25 C 4.268954 4.828817 4.907847 4.742646 4.865759 26 C 3.779461 4.596916 4.163124 4.232647 4.079222 27 C 3.782400 4.028591 4.579677 4.443893 4.886359 28 C 2.531518 3.455176 2.774027 3.158580 3.020322 29 H 4.627454 5.536687 4.873497 4.931855 4.561643 30 C 2.452495 2.591197 3.286967 3.354611 3.958447 31 H 4.628446 4.686629 5.492476 5.243656 5.790294 32 C 1.406323 2.172208 2.182679 2.133064 2.511504 33 H 2.750067 3.801913 2.606833 3.228479 2.771167 34 H 2.658615 2.318879 3.538580 3.609324 4.434349 6 7 8 9 10 6 H 0.000000 7 C 2.163714 0.000000 8 H 2.734072 1.122720 0.000000 9 H 2.280856 1.122283 1.801695 0.000000 10 C 3.412754 1.522586 2.181104 2.161498 0.000000 11 H 3.766544 2.170366 3.026954 2.297719 1.121115 12 H 3.581436 2.168924 2.815096 3.011053 1.123727 13 C 4.661359 2.536221 2.556262 3.103215 1.519482 14 H 5.107048 2.966626 2.963969 3.148975 2.167244 15 H 4.651808 2.609248 2.154679 3.321117 2.163655 16 C 5.848940 3.856769 3.951898 4.501733 2.536011 17 H 5.691109 3.951918 4.237686 4.707315 2.557145 18 H 6.512063 4.499574 4.705490 4.933479 3.100137 19 C 6.843469 4.863260 4.646254 5.604668 3.788692 20 H 7.860128 5.849812 5.692781 6.513939 4.661155 21 H 6.862574 4.825999 4.385287 5.492782 4.009793 22 C 6.990735 5.286228 5.021998 6.221596 4.367238 23 H 7.527033 5.918664 5.823194 6.858023 4.843255 24 H 7.796149 6.101134 5.672511 7.027594 5.318987 25 C 5.824547 4.380025 4.090166 5.428936 3.757543 26 C 5.338207 4.246615 4.269237 5.331550 3.592818 27 C 5.406278 4.033515 3.415520 5.049714 3.875759 28 C 4.202779 3.600084 3.721446 4.693768 3.377795 29 H 6.033723 4.971609 5.148522 6.001683 4.092186 30 C 4.213083 3.282432 2.654109 4.314013 3.619508 31 H 6.133443 4.638563 3.852876 5.544534 4.516198 32 C 3.131423 2.498805 2.415900 3.591968 2.827886 33 H 4.173058 3.984821 4.342258 4.988445 3.772585 34 H 4.241270 3.512278 2.652957 4.387847 4.188360 11 12 13 14 15 11 H 0.000000 12 H 1.801663 0.000000 13 C 2.167404 2.163345 0.000000 14 H 2.382884 3.068591 1.121108 0.000000 15 H 3.068963 2.677203 1.123716 1.801718 0.000000 16 C 2.966288 2.608625 1.522568 2.170199 2.168993 17 H 2.966224 2.154482 2.181316 3.027966 2.813722 18 H 3.144827 3.317227 2.160937 2.297672 3.011739 19 C 4.407340 3.784573 2.545405 3.108918 2.554820 20 H 5.104560 4.653383 3.411530 3.761946 3.582554 21 H 4.696462 4.245514 2.584224 2.922815 2.252515 22 C 5.165947 4.019950 3.464882 4.303990 3.213641 23 H 5.514830 4.310544 4.118906 4.973648 4.096840 24 H 6.159307 5.052644 4.290873 5.019796 3.844521 25 C 4.732612 3.283806 3.247890 4.274439 2.798356 26 C 4.475461 2.752725 3.636855 4.752833 3.482100 27 C 4.966202 3.691187 3.336490 4.238571 2.470595 28 C 4.281993 2.513199 3.905743 4.997602 3.713338 29 H 4.789520 3.136660 4.165876 5.246167 4.233805 30 C 4.734364 3.448826 3.600703 4.491567 2.776762 31 H 5.569431 4.523213 3.684465 4.387520 2.688072 32 C 3.845799 2.410107 3.419545 4.382987 3.025751 33 H 4.486509 2.781119 4.586237 5.644101 4.573433 34 H 5.270169 4.229966 4.145689 4.859396 3.204478 16 17 18 19 20 16 C 0.000000 17 H 1.122730 0.000000 18 H 1.122229 1.801647 0.000000 19 C 1.521184 2.163328 2.160170 0.000000 20 H 2.162948 2.734731 2.278644 1.122164 0.000000 21 H 2.171855 3.045620 2.747494 1.121745 1.805586 22 C 2.568169 2.602153 3.426235 1.530418 2.153403 23 H 2.946802 2.640292 3.629334 2.174706 2.388748 24 H 3.505475 3.697002 4.279087 2.167046 2.541560 25 C 2.900621 2.723200 3.983106 2.471357 3.412085 26 C 3.300431 2.649081 4.324883 3.404595 4.259708 27 C 3.561002 3.687449 4.654321 3.127404 4.175745 28 C 4.055665 3.435041 5.072681 4.458535 5.420229 29 H 3.494198 2.607485 4.357195 3.645835 4.278004 30 C 4.251327 4.253878 5.337234 4.259555 5.365956 31 H 3.911881 4.285991 4.911725 3.170601 4.123817 32 C 4.105577 3.825363 5.123489 4.592328 5.673133 33 H 4.702183 3.917006 5.614200 5.287400 6.178505 34 H 5.013680 5.163071 6.050330 4.987347 6.091541 21 22 23 24 25 21 H 0.000000 22 C 2.169135 0.000000 23 H 3.082528 1.122859 0.000000 24 H 2.394634 1.122777 1.807221 0.000000 25 C 2.854021 1.473947 2.142597 2.146092 0.000000 26 C 4.017111 2.509112 2.622136 3.356607 1.418758 27 C 2.987114 2.508389 3.436277 2.767780 1.419780 28 C 4.901004 3.776458 4.015451 4.574196 2.453072 29 H 4.479338 2.733388 2.382409 3.634612 2.166262 30 C 4.123426 3.790368 4.592164 4.196603 2.454965 31 H 2.696968 2.731334 3.793705 2.617293 2.167495 32 C 4.730102 4.238028 4.792599 4.951705 2.873614 33 H 5.830457 4.639604 4.691188 5.495900 3.428228 34 H 4.639665 4.647574 5.539902 4.910654 3.420016 26 27 28 29 30 26 C 0.000000 27 C 2.441759 0.000000 28 C 1.405014 2.822975 0.000000 29 H 1.075640 3.419254 2.146131 0.000000 30 C 2.779811 1.452669 2.378474 3.854723 0.000000 31 H 3.419353 1.075235 3.897912 4.314559 2.219738 32 C 2.469665 2.558257 1.469711 3.403688 1.520247 33 H 2.159674 3.898695 1.075734 2.475463 3.344651 34 H 3.855106 2.174785 3.355601 4.930206 1.075685 31 32 33 34 31 H 0.000000 32 C 3.514163 0.000000 33 H 4.973601 2.160875 0.000000 34 H 2.528961 2.249839 4.232514 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): 1.1075239 0.6382855 0.4966627 Leave Link 202 at Fri May 8 11:08:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 11:08:43 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= 444.405851277 ECS= 5.596098427 EG= 0.613846927 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.615796630 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 526.6238258735 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:08:43 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 11:08:43 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 11:08:43 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 11:08:43 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=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= 0.855334276222948E-01 DIIS: error= 4.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.855334276222948E-01 IErMin= 1 ErrMin= 4.97D-03 ErrMax= 4.97D-03 EMaxC= 1.00D-01 BMatC= 9.14D-04 BMatP= 9.14D-04 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-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=8.19D-04 MaxDP=1.22D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.819587000520414E-01 Delta-E= -0.003574727570 Rises=F Damp=F DIIS: error= 2.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.819587000520414E-01 IErMin= 2 ErrMin= 2.35D-03 ErrMax= 2.35D-03 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 9.14D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02 Coeff-Com: -0.547D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.534D+00 0.153D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=6.10D-04 MaxDP=8.92D-03 DE=-3.57D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.809940925839783E-01 Delta-E= -0.000964607468 Rises=F Damp=F DIIS: error= 5.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.809940925839783E-01 IErMin= 3 ErrMin= 5.79D-04 ErrMax= 5.79D-04 EMaxC= 1.00D-01 BMatC= 8.97D-06 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.79D-03 Coeff-Com: 0.239D+00-0.850D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.238D+00-0.845D+00 0.161D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=2.73D-03 DE=-9.65D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.809235906522190E-01 Delta-E= -0.000070501932 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.809235906522190E-01 IErMin= 4 ErrMin= 4.59D-05 ErrMax= 4.59D-05 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 8.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-01 0.243D+00-0.543D+00 0.137D+01 Coeff: -0.653D-01 0.243D+00-0.543D+00 0.137D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=3.72D-04 DE=-7.05D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.809218786033625E-01 Delta-E= -0.000001712049 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.809218786033625E-01 IErMin= 5 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-02-0.234D-01 0.666D-01-0.413D+00 0.136D+01 Coeff: 0.595D-02-0.234D-01 0.666D-01-0.413D+00 0.136D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.82D-04 DE=-1.71D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.809216247603217E-01 Delta-E= -0.000000253843 Rises=F Damp=F DIIS: error= 9.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.809216247603217E-01 IErMin= 6 ErrMin= 9.47D-06 ErrMax= 9.47D-06 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-02-0.220D-01 0.426D-01-0.484D-02-0.565D+00 0.154D+01 Coeff: 0.607D-02-0.220D-01 0.426D-01-0.484D-02-0.565D+00 0.154D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=1.10D-04 DE=-2.54D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.809215544189783E-01 Delta-E= -0.000000070341 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.809215544189783E-01 IErMin= 7 ErrMin= 4.75D-06 ErrMax= 4.75D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 5.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-02 0.126D-01-0.268D-01 0.568D-01 0.482D-01-0.732D+00 Coeff-Com: 0.164D+01 Coeff: -0.346D-02 0.126D-01-0.268D-01 0.568D-01 0.482D-01-0.732D+00 Coeff: 0.164D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=6.62D-05 DE=-7.03D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.809215369905587E-01 Delta-E= -0.000000017428 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.809215369905587E-01 IErMin= 8 ErrMin= 2.14D-06 ErrMax= 2.14D-06 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.374D-02 0.799D-02-0.229D-01 0.437D-01 0.106D+00 Coeff-Com: -0.721D+00 0.159D+01 Coeff: 0.103D-02-0.374D-02 0.799D-02-0.229D-01 0.437D-01 0.106D+00 Coeff: -0.721D+00 0.159D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=3.16D-05 DE=-1.74D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.809215337917522E-01 Delta-E= -0.000000003199 Rises=F Damp=F DIIS: error= 8.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.809215337917522E-01 IErMin= 9 ErrMin= 8.57D-07 ErrMax= 8.57D-07 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.451D-03-0.863D-03 0.204D-02-0.541D-02 0.145D-02 Coeff-Com: 0.717D-01-0.537D+00 0.147D+01 Coeff: -0.132D-03 0.451D-03-0.863D-03 0.204D-02-0.541D-02 0.145D-02 Coeff: 0.717D-01-0.537D+00 0.147D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=7.01D-07 MaxDP=1.33D-05 DE=-3.20D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.809215332276381E-01 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.809215332276381E-01 IErMin=10 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 4.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04 0.630D-04-0.168D-03 0.878D-03-0.463D-02 0.112D-01 Coeff-Com: -0.126D-02 0.251D-01-0.492D+00 0.146D+01 Coeff: -0.163D-04 0.630D-04-0.168D-03 0.878D-03-0.463D-02 0.112D-01 Coeff: -0.126D-02 0.251D-01-0.492D+00 0.146D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=5.25D-06 DE=-5.64D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.809215331230462E-01 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.809215331230462E-01 IErMin=11 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 7.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04-0.334D-04 0.533D-04 0.107D-03-0.143D-02 0.236D-02 Coeff-Com: -0.549D-03 0.131D-03 0.589D-01-0.536D+00 0.148D+01 Coeff: 0.103D-04-0.334D-04 0.533D-04 0.107D-03-0.143D-02 0.236D-02 Coeff: -0.549D-03 0.131D-03 0.589D-01-0.536D+00 0.148D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.92D-06 DE=-1.05D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.809215331080395E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.72D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.809215331080395E-01 IErMin=12 ErrMin= 3.72D-08 ErrMax= 3.72D-08 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-05 0.329D-04-0.674D-04 0.173D-03-0.127D-03-0.584D-03 Coeff-Com: 0.177D-02-0.288D-02-0.221D-02 0.880D-01-0.559D+00 0.148D+01 Coeff: -0.927D-05 0.329D-04-0.674D-04 0.173D-03-0.127D-03-0.584D-03 Coeff: 0.177D-02-0.288D-02-0.221D-02 0.880D-01-0.559D+00 0.148D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=6.08D-07 DE=-1.50D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.809215331048563E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.85D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.809215331048563E-01 IErMin=13 ErrMin= 7.85D-09 ErrMax= 7.85D-09 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-05-0.457D-05 0.796D-05-0.156D-04-0.387D-04 0.233D-03 Coeff-Com: -0.613D-03 0.159D-02-0.104D-02-0.131D-01 0.981D-01-0.473D+00 Coeff-Com: 0.139D+01 Coeff: 0.137D-05-0.457D-05 0.796D-05-0.156D-04-0.387D-04 0.233D-03 Coeff: -0.613D-03 0.159D-02-0.104D-02-0.131D-01 0.981D-01-0.473D+00 Coeff: 0.139D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.56D-07 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.809215331055384E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.07D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.809215331048563E-01 IErMin=14 ErrMin= 2.07D-09 ErrMax= 2.07D-09 EMaxC= 1.00D-01 BMatC= 8.32D-16 BMatP= 1.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-06 0.212D-05-0.417D-05 0.899D-05-0.241D-05-0.346D-04 Coeff-Com: 0.948D-04-0.403D-03 0.651D-03 0.326D-02-0.218D-01 0.107D+00 Coeff-Com: -0.483D+00 0.139D+01 Coeff: -0.604D-06 0.212D-05-0.417D-05 0.899D-05-0.241D-05-0.346D-04 Coeff: 0.948D-04-0.403D-03 0.651D-03 0.326D-02-0.218D-01 0.107D+00 Coeff: -0.483D+00 0.139D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.99D-09 MaxDP=2.82D-08 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=1.99D-09 MaxDP=2.82D-08 DE= 6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.809215331055E-01 A.U. after 15 cycles Convg = 0.1985D-08 -V/T = 1.0007 KE=-1.240747626462D+02 PE=-8.778309063949D+02 EE= 4.753627647007D+02 Leave Link 502 at Fri May 8 11:08:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:08:43 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:08:44 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.5695885279 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:08:44 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 1.951D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:08:44 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 11:08:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.993754854909 Leave Link 401 at Fri May 8 11:08:45 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 11:08:47 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000594 CU -0.000779 UV -0.000957 TOTAL -230.563925 ITN= 1 MaxIt= 64 E= -230.5615942510 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5644149159 DE=-2.82D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5651011409 DE=-6.86D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5653154906 DE=-2.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5653988825 DE=-8.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5654354535 DE=-3.66D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5654539116 DE=-1.85D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5654639354 DE=-1.00D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5654695251 DE=-5.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5654727276 DE=-3.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5654745747 DE=-1.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5654756508 DE=-1.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5654762777 DE=-6.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5654766436 DE=-3.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5654768564 DE=-2.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5654769795 DE=-1.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5654770503 DE=-7.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5654770905 DE=-4.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5654771130 DE=-2.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5654771254 DE=-1.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5654771320 DE=-6.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7034780833 ( 1) 0.9061595 ( 3)-0.2054165 ( 31)-0.1737417 ( 13) 0.1485055 ( 17)-0.1400555 ( 64)-0.1263488 ( 36) 0.1215796 ( 101)-0.0556978 ( 67) 0.0482303 ( 60)-0.0412247 ( 42)-0.0411660 ( 69)-0.0388987 ( 78) 0.0381882 ( 105) 0.0379963 ( 2) 0.0377456 ( 6) 0.0377147 ( 29)-0.0360697 ( 20)-0.0345297 ( 142)-0.0339049 ( 40)-0.0327068 ( 11)-0.0319972 ( 43) 0.0287712 ( 73) 0.0280515 ( 14)-0.0274999 ( 62)-0.0248245 ( 41)-0.0241834 ( 7) 0.0240504 ( 9) 0.0223198 ( 22)-0.0221842 ( 135) 0.0218416 ( 171) 0.0210222 ( 57) 0.0190762 ( 52)-0.0187386 ( 160)-0.0186441 ( 12)-0.0180826 ( 30) 0.0179004 ( 84) 0.0167039 ( 53) 0.0158860 ( 10)-0.0158361 ( 50)-0.0150536 ( 145) 0.0145297 ( 116)-0.0141178 ( 47)-0.0133309 ( 163) 0.0130395 ( 8) 0.0129312 ( 51)-0.0125945 ( 98) 0.0118398 ( 93) 0.0116489 ( 86)-0.0113370 ( 110) 0.0113192 ( ( 2) EIGENVALUE -230.5654771353 ( 4) 0.6763830 ( 5) 0.4988580 ( 21) 0.2003879 ( 24) 0.1943644 ( 6)-0.1512786 ( 19)-0.1484222 ( 45) 0.1338571 ( 49) 0.1327164 ( 7) 0.1275346 ( 25)-0.1155795 ( 99)-0.0800432 ( 76) 0.0796443 ( 20)-0.0769307 ( 2) 0.0767818 ( 47)-0.0760088 ( 61) 0.0749396 ( 9)-0.0721684 ( 13)-0.0693800 ( 16)-0.0682908 ( 112)-0.0643370 ( 52) 0.0598218 ( 22) 0.0597062 ( 70) 0.0489686 ( 71)-0.0466390 ( 106)-0.0461829 ( 44)-0.0425347 ( 18) 0.0409209 ( 11) 0.0407453 ( 56) 0.0385300 ( 74) 0.0370290 ( 154) 0.0361224 ( 31)-0.0359686 ( 75) 0.0353289 ( 150) 0.0347263 ( 113) 0.0332023 ( 108)-0.0327392 ( 39)-0.0323602 ( 38) 0.0315320 ( 35) 0.0283835 ( 118) 0.0279953 ( 124) 0.0276664 ( 103)-0.0276145 ( 3)-0.0272909 ( 137)-0.0265680 ( 15) 0.0263160 ( 26)-0.0260577 ( 72) 0.0258298 ( 148)-0.0257363 ( 37) 0.0253431 ( 14) 0.0244641 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184462D+01 2 -0.138367D-02 0.130899D+01 3 -0.227838D-02 0.161030D-01 0.151081D+01 4 -0.321011D-01 -0.179501D-01 -0.761119D-01 0.731052D+00 5 -0.574578D-02 0.485541D-01 -0.163400D-01 -0.957038D-02 0.465608D+00 6 -0.496318D-02 0.553300D-02 0.406660D-01 -0.101965D-01 -0.295134D-02 6 6 0.138913D+00 Density Matrix for State 1 1 2 3 4 5 1 0.194104D+01 2 0.138379D-02 0.185426D+01 3 0.227816D-02 -0.161028D-01 0.183194D+01 4 0.321012D-01 0.179501D-01 0.761118D-01 0.170596D+00 5 0.574580D-02 -0.485539D-01 0.163400D-01 0.957035D-02 0.144028D+00 6 0.496321D-02 -0.553301D-02 -0.406660D-01 0.101964D-01 0.295143D-02 6 6 0.581325D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.189283D+01 2 0.588759D-07 0.158163D+01 3 -0.111182D-06 0.893156D-07 0.167138D+01 4 0.185893D-07 0.970943D-08 -0.428097D-07 0.450824D+00 5 0.799611D-08 0.112656D-06 -0.717646D-08 -0.151170D-07 0.304818D+00 6 0.162272D-07 -0.630151D-08 0.920897D-08 -0.617469D-07 0.458470D-07 6 6 0.985227D-01 MCSCF converged. Leave Link 510 at Fri May 8 11:11:38 2009, MaxMem= 157286400 cpu: 171.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:11:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:11:39 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.1380009 Derivative Coupling 0.0006531977 -0.0002147346 0.0020089081 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005182568 0.0001445762 0.0015369604 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0243724172 0.0283706354 0.0808946984 -0.0912251890 -0.0022892299 -0.0213061183 0.0644442387 -0.0264485202 -0.0591298372 0.0673437665 -0.0327607612 -0.0535333685 -0.0002301768 -0.0070679785 0.0021942851 -0.0850240716 0.0044419302 -0.0208972116 0.0001031419 0.0064830192 -0.0025672706 0.0184040669 0.0284004859 0.0698791729 0.0000615520 -0.0005885940 0.0007094765 0.0005787997 0.0015291714 0.0002103047 Unscaled Gradient Difference -0.0004297615 0.0037360238 -0.0011432028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013784813 -0.0025948037 0.0005055627 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0242326386 0.0050679763 0.0100815748 -0.0142518513 0.0047483270 0.0177302720 -0.0260551119 -0.0025005934 -0.0130730001 0.0236302114 0.0365522366 0.0016541493 -0.0003135114 -0.0033120763 0.0008391059 0.0174802343 0.0188703565 -0.0325934178 -0.0000139568 -0.0035992403 0.0017949254 0.0208851797 -0.0662873503 0.0178955587 0.0005038781 0.0037605956 -0.0031122290 0.0014188467 0.0055585483 -0.0005792992 Gradient of iOther State 0.0515499134 -0.0127556628 -0.0038920684 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0086558837 0.0103751199 -0.0000301166 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0255929855 -0.0092652718 -0.0076569583 -0.0092836273 -0.0015354831 -0.0101952417 0.0374382897 0.0009396308 0.0193835990 0.0189998740 -0.0685872742 0.0079270345 -0.0004066468 0.0060735833 -0.0025304551 -0.0114419837 -0.0502960710 0.0451072999 0.0035425557 0.0056519234 -0.0043180438 -0.1036308457 0.1176858720 -0.0497086096 -0.0038987776 0.0045773730 0.0063648343 0.0001941466 -0.0028637394 -0.0004512742 Gradient of iVec State. 0.0511201519 -0.0090196390 -0.0050352712 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0072774024 0.0077803162 0.0004754461 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013603470 -0.0041972954 0.0024246165 -0.0235354786 0.0032128439 0.0075350303 0.0113831777 -0.0015609626 0.0063105989 0.0426300853 -0.0320350377 0.0095811838 -0.0007201582 0.0027615070 -0.0016913492 0.0060382506 -0.0314257146 0.0125138822 0.0035285989 0.0020526830 -0.0025231185 -0.0827456661 0.0513985217 -0.0318130509 -0.0033948995 0.0083379686 0.0032526053 0.0016129933 0.0026948089 -0.0010305734 The angle between DerCp and UGrDif has cos=-0.010 and it is: 1.581 rad or : 90.56 degrees. The length**2 of DerCp is:0.0474 and GrDif is:0.0110 But the length of DerCp is:0.2177 and GrDif is:0.1048 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2177) and UGrDif(L=0.1048) is 90.56 degs Angle of Force (L=0.1357) and UGrDif(L=0.1048) is 118.25 degs Angle of Force (L=0.1357) and DerCp (L=0.2177) is 84.71 degs Projected Gradient of iVec State. 0.0508217530 -0.0067235411 -0.0058438358 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0064627944 0.0061858421 0.0007007547 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0147858068 -0.0026456621 0.0041774417 -0.0272748478 0.0062410447 0.0195381009 -0.0080626172 -0.0016475939 0.0015417369 0.0534062006 -0.0078986266 0.0135120206 -0.0008993018 0.0011217895 -0.0012979429 0.0213632549 -0.0201296946 -0.0062757094 0.0035144403 -0.0005016158 -0.0012856089 -0.0709791012 0.0093183942 -0.0246816493 -0.0030901605 0.0106694791 0.0013109456 0.0024489810 0.0060101845 -0.0013962540 Projected Ivec Gradient: RMS= 0.01177 MAX= 0.07098 Leave Link 1003 at Fri May 8 11:12:33 2009, MaxMem= 157286400 cpu: 54.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.082745666 RMS 0.013432916 Leave Link 716 at Fri May 8 11:12:33 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 11:12:34 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.982971540 ECS= 2.169045828 EG= 0.213547507 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.365564875 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.6499867095 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:12:36 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 11:12:36 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 11:12:37 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 11:12:37 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= 0.119853894945351 DIIS: error= 5.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.119853894945351 IErMin= 1 ErrMin= 5.17D-03 ErrMax= 5.17D-03 EMaxC= 1.00D-01 BMatC= 8.50D-04 BMatP= 8.50D-04 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.03D-03 MaxDP=1.26D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.116453576231052 Delta-E= -0.003400318714 Rises=F Damp=F DIIS: error= 2.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.116453576231052 IErMin= 2 ErrMin= 2.39D-03 ErrMax= 2.39D-03 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 8.50D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.39D-02 Coeff-Com: -0.573D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.559D+00 0.156D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.55D-03 MaxDP=9.47D-03 DE=-3.40D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.115500271514080 Delta-E= -0.000953304717 Rises=F Damp=F DIIS: error= 5.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.115500271514080 IErMin= 3 ErrMin= 5.54D-04 ErrMax= 5.54D-04 EMaxC= 1.00D-01 BMatC= 8.10D-06 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03 Coeff-Com: 0.261D+00-0.886D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D+00-0.881D+00 0.162D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=4.94D-04 MaxDP=2.67D-03 DE=-9.53D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.115438261433411 Delta-E= -0.000062010081 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.115438261433411 IErMin= 4 ErrMin= 3.34D-05 ErrMax= 3.34D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 8.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.387D+00-0.764D+00 0.149D+01 Coeff: -0.112D+00 0.387D+00-0.764D+00 0.149D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=5.63D-05 MaxDP=2.81D-04 DE=-6.20D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.115437258212410 Delta-E= -0.000001003221 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.115437258212410 IErMin= 5 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-01-0.106D+00 0.215D+00-0.585D+00 0.145D+01 Coeff: 0.304D-01-0.106D+00 0.215D+00-0.585D+00 0.145D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=1.23D-04 DE=-1.00D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.115437131463295 Delta-E= -0.000000126749 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.115437131463295 IErMin= 6 ErrMin= 7.84D-06 ErrMax= 7.84D-06 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-02 0.169D-01-0.368D-01 0.170D+00-0.885D+00 0.174D+01 Coeff: -0.482D-02 0.169D-01-0.368D-01 0.170D+00-0.885D+00 0.174D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=9.16D-05 DE=-1.27D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.115437093987652 Delta-E= -0.000000037476 Rises=F Damp=F DIIS: error= 3.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.115437093987652 IErMin= 7 ErrMin= 3.57D-06 ErrMax= 3.57D-06 EMaxC= 1.00D-01 BMatC= 4.61D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.816D-02-0.147D-01-0.685D-02 0.306D+00-0.110D+01 Coeff-Com: 0.181D+01 Coeff: -0.240D-02 0.816D-02-0.147D-01-0.685D-02 0.306D+00-0.110D+01 Coeff: 0.181D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=5.49D-05 DE=-3.75D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.115437085592674 Delta-E= -0.000000008395 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.115437085592674 IErMin= 8 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 4.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.859D-02 0.166D-01-0.225D-01-0.642D-01 0.450D+00 Coeff-Com: -0.122D+01 0.185D+01 Coeff: 0.250D-02-0.859D-02 0.166D-01-0.225D-01-0.642D-01 0.450D+00 Coeff: -0.122D+01 0.185D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=2.39D-05 DE=-8.39D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.115437084380886 Delta-E= -0.000000001212 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.115437084380886 IErMin= 9 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 6.08D-12 BMatP= 6.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.391D-02-0.766D-02 0.123D-01 0.114D-01-0.158D+00 Coeff-Com: 0.522D+00-0.104D+01 0.166D+01 Coeff: -0.113D-02 0.391D-02-0.766D-02 0.123D-01 0.114D-01-0.158D+00 Coeff: 0.522D+00-0.104D+01 0.166D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=7.24D-07 MaxDP=4.91D-06 DE=-1.21D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.115437084297383 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 8.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.115437084297383 IErMin=10 ErrMin= 8.54D-08 ErrMax= 8.54D-08 EMaxC= 1.00D-01 BMatC= 6.37D-13 BMatP= 6.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-03-0.174D-02 0.339D-02-0.507D-02-0.751D-02 0.764D-01 Coeff-Com: -0.245D+00 0.499D+00-0.103D+01 0.171D+01 Coeff: 0.504D-03-0.174D-02 0.339D-02-0.507D-02-0.751D-02 0.764D-01 Coeff: -0.245D+00 0.499D+00-0.103D+01 0.171D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=1.43D-06 DE=-8.35D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.115437084289837 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.115437084289837 IErMin=11 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 3.77D-14 BMatP= 6.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.531D-03-0.104D-02 0.152D-02 0.255D-02-0.244D-01 Coeff-Com: 0.776D-01-0.159D+00 0.351D+00-0.776D+00 0.153D+01 Coeff: -0.154D-03 0.531D-03-0.104D-02 0.152D-02 0.255D-02-0.244D-01 Coeff: 0.776D-01-0.159D+00 0.351D+00-0.776D+00 0.153D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=3.48D-07 DE=-7.55D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.115437084289439 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.88D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.115437084289439 IErMin=12 ErrMin= 4.88D-09 ErrMax= 4.88D-09 EMaxC= 1.00D-01 BMatC= 2.11D-15 BMatP= 3.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-04-0.154D-03 0.299D-03-0.433D-03-0.781D-03 0.716D-02 Coeff-Com: -0.225D-01 0.459D-01-0.104D+00 0.251D+00-0.669D+00 0.149D+01 Coeff: 0.447D-04-0.154D-03 0.299D-03-0.433D-03-0.781D-03 0.716D-02 Coeff: -0.225D-01 0.459D-01-0.104D+00 0.251D+00-0.669D+00 0.149D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=8.81D-09 MaxDP=6.22D-08 DE=-3.98D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=8.81D-09 MaxDP=6.22D-08 DE=-3.98D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.115437084289 A.U. after 13 cycles Convg = 0.8814D-08 -V/T = 1.0023 KE=-4.941306549693D+01 PE=-1.671881831389D+02 EE= 9.806669901059D+01 Leave Link 502 at Fri May 8 11:12:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:12:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.115437084289 ONIOM: gridpoint 2 method: high system: model energy: -230.565477135312 ONIOM: gridpoint 3 method: low system: real energy: 0.080921533106 ONIOM: extrapolated energy = -230.599992686496 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2180) and UGrDif(L=0.1040) is 90.50 degs Angle of Force (L=0.1214) and UGrDif(L=0.1040) is 119.04 degs Angle of Force (L=0.1214) and DerCp (L=0.2180) is 83.95 degs Conical Intersection: SCoef= 2.65506824 EDif= -0.13800095 (' Scaled Projected Gradient of iVec State. ') 0.0359764084 0.0021910652 -0.0063925764 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0020748669 -0.0004242852 0.0014603231 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0788617959 0.0103669654 0.0308976164 -0.0643024864 0.0186369875 0.0658477672 -0.0761760843 -0.0081254072 -0.0324677140 0.1149520618 0.0875518252 0.0179260878 -0.0017170596 -0.0075089556 0.0008879010 0.0671360941 0.0291085147 -0.0912973343 0.0034778297 -0.0099063836 0.0034032987 -0.0027855248 -0.1628886029 0.0194554501 -0.0017752933 0.0204846353 -0.0068123772 0.0061507172 0.0205136413 -0.0029084424 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:12:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035976408 -0.002191065 0.006392576 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.002074867 0.000424285 -0.001460323 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.078861796 -0.010366965 -0.030897616 26 6 0.064302486 -0.018636987 -0.065847767 27 6 0.076176084 0.008125407 0.032467714 28 6 -0.114952062 -0.087551825 -0.017926088 29 1 0.001717060 0.007508956 -0.000887901 30 6 -0.067136094 -0.029108515 0.091297334 31 1 -0.003477830 0.009906384 -0.003403299 32 6 0.002785525 0.162888603 -0.019455450 33 1 0.001775293 -0.020484635 0.006812377 34 1 -0.006150717 -0.020513641 0.002908442 ------------------------------------------------------------------- Cartesian Forces: Max 0.162888603 RMS 0.029254888 Leave Link 716 at Fri May 8 11:12:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116804076 RMS 0.016849740 Search for a local minimum. Step number 2 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -5.97930 0.00015 0.00450 0.00498 0.00608 Eigenvalues --- 0.00713 0.01086 0.01331 0.01556 0.01736 Eigenvalues --- 0.01889 0.01910 0.02031 0.02167 0.02337 Eigenvalues --- 0.02524 0.03069 0.03504 0.03553 0.03655 Eigenvalues --- 0.03801 0.04410 0.04640 0.04805 0.04884 Eigenvalues --- 0.04905 0.05034 0.05139 0.05421 0.06235 Eigenvalues --- 0.06569 0.06729 0.07140 0.08325 0.08434 Eigenvalues --- 0.08436 0.08513 0.08519 0.08657 0.08710 Eigenvalues --- 0.08933 0.09244 0.10114 0.11626 0.12284 Eigenvalues --- 0.12335 0.12348 0.12585 0.12833 0.13979 Eigenvalues --- 0.14642 0.15307 0.15862 0.15936 0.17537 Eigenvalues --- 0.20793 0.21161 0.21323 0.21838 0.21936 Eigenvalues --- 0.22502 0.23711 0.28516 0.29206 0.29336 Eigenvalues --- 0.29728 0.30063 0.30154 0.30306 0.30449 Eigenvalues --- 0.31189 0.31190 0.31276 0.31276 0.31284 Eigenvalues --- 0.31285 0.31289 0.31289 0.31333 0.31339 Eigenvalues --- 0.31342 0.31345 0.31387 0.31387 0.31451 Eigenvalues --- 0.31452 0.34871 0.35748 0.36485 0.36487 Eigenvalues --- 0.36496 0.36502 0.39258 0.43701 0.44360 Eigenvalues --- 0.459631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is -5.98D+00 should be greater than 0.000000 Eigenvector: R26 R27 R30 R28 R32 1 0.47456 0.42337 0.39910 0.33647 0.31938 A66 R34 D88 D89 D84 1 0.20311 0.15988 0.09651 0.09247 -0.09216 Angle between quadratic step and forces= 54.61 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.03066047 RMS(Int)= 0.00082085 Iteration 2 RMS(Cart)= 0.00114418 RMS(Int)= 0.00033389 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00033389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 R2 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 R3 2.89008 -0.00042 0.00000 -0.00008 -0.00007 2.89002 R4 2.65757 0.02662 0.00000 0.01301 0.01329 2.67085 R5 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 R6 2.12064 0.00000 0.00000 0.00000 0.00000 2.12064 R7 2.87454 0.00432 0.00000 -0.00094 -0.00110 2.87344 R8 2.12163 0.00000 0.00000 0.00000 0.00000 2.12163 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.87727 0.00785 0.00000 -0.00096 -0.00120 2.87607 R11 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 R12 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 R13 2.87141 0.00594 0.00000 -0.00106 -0.00127 2.87014 R14 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 R15 2.12352 0.00000 0.00000 0.00000 0.00000 2.12351 R16 2.87724 0.00802 0.00000 -0.00090 -0.00114 2.87609 R17 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 R18 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 R19 2.87462 0.00497 0.00000 -0.00074 -0.00092 2.87371 R20 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 R21 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 R22 2.89207 0.00054 0.00000 0.00026 0.00025 2.89232 R23 2.12190 0.00000 0.00000 0.00000 0.00000 2.12189 R24 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 R25 2.78536 -0.00533 0.00000 0.00240 0.00265 2.78801 R26 2.68106 0.05658 0.00000 0.03236 0.03285 2.71391 R27 2.68300 0.06755 0.00000 0.03437 0.03478 2.71777 R28 2.65509 0.11680 0.00000 0.04414 0.04436 2.69946 R29 2.03266 -0.00115 0.00000 -0.00071 -0.00071 2.03195 R30 2.74515 0.10344 0.00000 0.04696 0.04698 2.79213 R31 2.03190 -0.00238 0.00000 -0.00139 -0.00139 2.03051 R32 2.77735 0.10517 0.00000 0.04663 0.04638 2.82373 R33 2.03284 -0.00148 0.00000 -0.00027 -0.00027 2.03257 R34 2.87285 0.07343 0.00000 0.03448 0.03416 2.90702 R35 2.03275 -0.00215 0.00000 -0.00054 -0.00054 2.03221 A1 1.87089 -0.00140 0.00000 -0.00050 -0.00043 1.87045 A2 1.91022 0.00347 0.00000 -0.00016 -0.00029 1.90992 A3 2.05850 -0.00018 0.00000 -0.00062 -0.00068 2.05782 A4 1.90033 0.00226 0.00000 -0.00180 -0.00197 1.89836 A5 2.07504 0.00433 0.00000 -0.00098 -0.00114 2.07389 A6 1.62505 -0.00869 0.00000 0.00456 0.00501 1.63006 A7 1.90017 0.00041 0.00000 0.00003 -0.00002 1.90015 A8 1.86824 -0.00346 0.00000 -0.00061 -0.00058 1.86766 A9 2.00605 0.00500 0.00000 0.00127 0.00129 2.00734 A10 1.87041 0.00074 0.00000 -0.00021 -0.00021 1.87021 A11 1.91251 -0.00346 0.00000 -0.00009 -0.00005 1.91247 A12 1.90147 0.00056 0.00000 -0.00049 -0.00054 1.90093 A13 1.89993 -0.00091 0.00000 0.00058 0.00063 1.90056 A14 1.89726 -0.00308 0.00000 0.00013 0.00020 1.89746 A15 1.98037 0.00652 0.00000 -0.00152 -0.00172 1.97864 A16 1.86307 0.00100 0.00000 0.00020 0.00017 1.86323 A17 1.92270 -0.00006 0.00000 0.00073 0.00075 1.92345 A18 1.89673 -0.00382 0.00000 -0.00003 0.00007 1.89681 A19 1.90980 -0.00564 0.00000 0.00029 0.00044 1.91024 A20 1.90523 0.00001 0.00000 0.00006 0.00007 1.90530 A21 1.97161 0.00948 0.00000 -0.00070 -0.00097 1.97064 A22 1.86321 0.00143 0.00000 0.00003 -0.00001 1.86320 A23 1.90946 -0.00396 0.00000 0.00020 0.00030 1.90976 A24 1.90138 -0.00170 0.00000 0.00015 0.00022 1.90159 A25 1.90925 -0.00389 0.00000 -0.00015 -0.00007 1.90918 A26 1.90180 -0.00117 0.00000 0.00056 0.00059 1.90240 A27 1.97137 0.00845 0.00000 -0.00086 -0.00104 1.97033 A28 1.86331 0.00128 0.00000 0.00010 0.00007 1.86338 A29 1.90961 -0.00533 0.00000 0.00011 0.00023 1.90984 A30 1.90536 0.00030 0.00000 0.00030 0.00028 1.90564 A31 1.92300 -0.00057 0.00000 0.00116 0.00121 1.92422 A32 1.89606 -0.00463 0.00000 -0.00084 -0.00072 1.89534 A33 1.98090 0.00874 0.00000 -0.00065 -0.00094 1.97995 A34 1.86305 0.00133 0.00000 0.00000 -0.00004 1.86301 A35 1.90037 -0.00139 0.00000 0.00098 0.00105 1.90141 A36 1.89664 -0.00395 0.00000 -0.00065 -0.00054 1.89610 A37 1.90042 -0.00071 0.00000 -0.00166 -0.00168 1.89874 A38 1.91283 -0.00392 0.00000 0.00040 0.00043 1.91326 A39 2.00040 0.00794 0.00000 0.00277 0.00275 2.00316 A40 1.87021 0.00118 0.00000 -0.00050 -0.00050 1.86971 A41 1.87710 -0.00451 0.00000 -0.00172 -0.00168 1.87543 A42 1.89835 -0.00032 0.00000 0.00047 0.00043 1.89879 A43 1.90469 0.00260 0.00000 -0.00048 -0.00059 1.90410 A44 1.89455 0.00065 0.00000 -0.00237 -0.00250 1.89205 A45 1.93165 -0.00566 0.00000 0.00630 0.00672 1.93838 A46 1.87058 -0.00074 0.00000 -0.00093 -0.00087 1.86970 A47 1.92800 0.00012 0.00000 -0.00050 -0.00061 1.92739 A48 1.93293 0.00324 0.00000 -0.00228 -0.00243 1.93049 A49 2.09967 0.00240 0.00000 0.00587 0.00613 2.10580 A50 2.09744 0.00534 0.00000 0.00712 0.00736 2.10480 A51 2.07139 -0.00770 0.00000 -0.01079 -0.01139 2.06000 A52 2.10522 0.00711 0.00000 -0.00167 -0.00232 2.10289 A53 2.09316 -0.00506 0.00000 -0.00080 -0.00050 2.09266 A54 2.08052 -0.00213 0.00000 0.00264 0.00299 2.08351 A55 2.04971 0.01292 0.00000 -0.00072 -0.00167 2.04804 A56 2.09422 -0.00289 0.00000 0.00390 0.00435 2.09856 A57 2.13135 -0.01035 0.00000 -0.00291 -0.00240 2.12895 A58 2.06670 -0.01968 0.00000 -0.02502 -0.02619 2.04051 A59 2.10263 -0.00095 0.00000 0.00124 0.00182 2.10445 A60 2.01265 0.01618 0.00000 0.01666 0.01719 2.02983 A61 2.07228 -0.01366 0.00000 -0.02579 -0.02718 2.04510 A62 2.05773 0.00532 0.00000 0.01330 0.01404 2.07176 A63 2.07971 0.00481 0.00000 0.00768 0.00833 2.08803 A64 2.15235 -0.00983 0.00000 -0.02139 -0.02174 2.13062 A65 1.98626 0.00272 0.00000 -0.00817 -0.00868 1.97758 A66 1.83941 -0.00823 0.00000 -0.03288 -0.03566 1.80375 D1 -2.82365 0.00004 0.00000 0.00229 0.00233 -2.82132 D2 -0.80722 -0.00070 0.00000 0.00174 0.00177 -0.80545 D3 1.30697 0.00069 0.00000 0.00148 0.00148 1.30846 D4 -0.78376 0.00159 0.00000 0.00057 0.00053 -0.78323 D5 1.23267 0.00085 0.00000 0.00002 -0.00003 1.23264 D6 -2.93633 0.00224 0.00000 -0.00024 -0.00032 -2.93664 D7 1.34557 0.00315 0.00000 0.00099 0.00092 1.34649 D8 -2.92119 0.00241 0.00000 0.00044 0.00036 -2.92083 D9 -0.80700 0.00380 0.00000 0.00018 0.00007 -0.80692 D10 2.49139 -0.00866 0.00000 -0.04256 -0.04300 2.44839 D11 0.22982 0.01247 0.00000 0.04506 0.04537 0.27518 D12 0.17978 -0.01138 0.00000 -0.03975 -0.04005 0.13973 D13 -2.08180 0.00974 0.00000 0.04787 0.04832 -2.03348 D14 -1.80266 -0.00991 0.00000 -0.04018 -0.04051 -1.84317 D15 2.21895 0.01121 0.00000 0.04743 0.04786 2.26681 D16 -0.45214 0.00072 0.00000 0.00429 0.00428 -0.44785 D17 -2.47530 0.00170 0.00000 0.00367 0.00363 -2.47166 D18 1.69548 0.00447 0.00000 0.00462 0.00453 1.70001 D19 -2.59811 -0.00073 0.00000 0.00341 0.00341 -2.59470 D20 1.66191 0.00025 0.00000 0.00279 0.00276 1.66468 D21 -0.45049 0.00301 0.00000 0.00373 0.00366 -0.44684 D22 1.64381 0.00001 0.00000 0.00399 0.00400 1.64781 D23 -0.37935 0.00099 0.00000 0.00337 0.00335 -0.37600 D24 -2.49176 0.00375 0.00000 0.00431 0.00425 -2.48752 D25 1.69257 -0.00247 0.00000 -0.00040 -0.00036 1.69221 D26 -0.34065 -0.00101 0.00000 -0.00064 -0.00063 -0.34129 D27 -2.45883 -0.00516 0.00000 -0.00041 -0.00032 -2.45915 D28 -2.45557 0.00092 0.00000 -0.00018 -0.00020 -2.45578 D29 1.79439 0.00238 0.00000 -0.00041 -0.00048 1.79391 D30 -0.32379 -0.00177 0.00000 -0.00019 -0.00016 -0.32395 D31 -0.42014 -0.00012 0.00000 0.00045 0.00046 -0.41967 D32 -2.45336 0.00133 0.00000 0.00022 0.00019 -2.45317 D33 1.71165 -0.00281 0.00000 0.00045 0.00050 1.71215 D34 -1.41436 0.00432 0.00000 -0.00086 -0.00096 -1.41533 D35 0.61674 0.00303 0.00000 -0.00052 -0.00059 0.61615 D36 2.73740 0.00819 0.00000 -0.00031 -0.00050 2.73690 D37 0.71761 0.00069 0.00000 -0.00082 -0.00085 0.71676 D38 2.74871 -0.00060 0.00000 -0.00048 -0.00047 2.74824 D39 -1.41381 0.00457 0.00000 -0.00027 -0.00038 -1.41419 D40 2.74846 -0.00076 0.00000 -0.00059 -0.00057 2.74789 D41 -1.50362 -0.00205 0.00000 -0.00024 -0.00020 -1.50382 D42 0.61705 0.00311 0.00000 -0.00004 -0.00011 0.61694 D43 -0.32852 -0.00183 0.00000 -0.00369 -0.00366 -0.33218 D44 1.70667 -0.00323 0.00000 -0.00352 -0.00345 1.70322 D45 -2.46473 -0.00581 0.00000 -0.00537 -0.00526 -2.46999 D46 -2.45974 0.00123 0.00000 -0.00299 -0.00303 -2.46277 D47 -0.42455 -0.00017 0.00000 -0.00282 -0.00281 -0.42736 D48 1.68724 -0.00275 0.00000 -0.00467 -0.00463 1.68261 D49 1.79014 0.00252 0.00000 -0.00334 -0.00340 1.78674 D50 -2.45785 0.00113 0.00000 -0.00317 -0.00319 -2.46104 D51 -0.34607 -0.00145 0.00000 -0.00502 -0.00500 -0.35107 D52 -2.48806 0.00419 0.00000 0.00897 0.00891 -2.47916 D53 -0.44747 0.00298 0.00000 0.00765 0.00759 -0.43988 D54 1.69229 0.00522 0.00000 0.01055 0.01047 1.70276 D55 1.64643 -0.00009 0.00000 0.00720 0.00722 1.65365 D56 -2.59616 -0.00130 0.00000 0.00587 0.00590 -2.59026 D57 -0.45640 0.00094 0.00000 0.00878 0.00877 -0.44762 D58 -0.37661 0.00123 0.00000 0.00702 0.00699 -0.36961 D59 1.66399 0.00002 0.00000 0.00569 0.00567 1.66966 D60 -2.47943 0.00226 0.00000 0.00860 0.00855 -2.47088 D61 1.30691 0.00057 0.00000 -0.00630 -0.00628 1.30063 D62 -2.94307 0.00146 0.00000 -0.00898 -0.00903 -2.95210 D63 -0.81834 0.00234 0.00000 -0.00940 -0.00946 -0.82780 D64 -0.80876 -0.00039 0.00000 -0.00472 -0.00469 -0.81346 D65 1.22444 0.00051 0.00000 -0.00741 -0.00744 1.21699 D66 -2.93402 0.00138 0.00000 -0.00782 -0.00787 -2.94189 D67 -2.82871 0.00078 0.00000 -0.00347 -0.00344 -2.83215 D68 -0.79551 0.00168 0.00000 -0.00615 -0.00619 -0.80169 D69 1.32922 0.00255 0.00000 -0.00657 -0.00662 1.32260 D70 1.73890 0.00087 0.00000 0.01182 0.01184 1.75074 D71 -1.21703 0.00149 0.00000 -0.00077 -0.00073 -1.21776 D72 -0.37259 0.00128 0.00000 0.00858 0.00853 -0.36406 D73 2.95466 0.00189 0.00000 -0.00400 -0.00404 2.95062 D74 -2.44228 0.00008 0.00000 0.01149 0.01153 -2.43075 D75 0.88497 0.00069 0.00000 -0.00109 -0.00104 0.88393 D76 -2.79743 0.00370 0.00000 -0.00123 -0.00144 -2.79887 D77 0.24398 0.00272 0.00000 0.00093 0.00073 0.24471 D78 0.16125 0.00445 0.00000 0.01302 0.01273 0.17398 D79 -3.08053 0.00347 0.00000 0.01518 0.01490 -3.06563 D80 2.77899 -0.00693 0.00000 0.01162 0.01183 2.79082 D81 -0.23068 -0.00347 0.00000 0.00958 0.00974 -0.22094 D82 -0.17992 -0.00737 0.00000 -0.00248 -0.00221 -0.18213 D83 3.09360 -0.00391 0.00000 -0.00452 -0.00429 3.08930 D84 0.40929 0.01122 0.00000 0.04341 0.04298 0.45227 D85 3.06103 0.00549 0.00000 0.03177 0.03175 3.09278 D86 -2.63283 0.01236 0.00000 0.04146 0.04102 -2.59181 D87 0.01890 0.00663 0.00000 0.02981 0.02979 0.04869 D88 -0.34640 -0.01344 0.00000 -0.06481 -0.06451 -0.41091 D89 -3.08266 -0.00538 0.00000 -0.05406 -0.05410 -3.13677 D90 2.66026 -0.01632 0.00000 -0.06217 -0.06183 2.59843 D91 -0.07600 -0.00826 0.00000 -0.05142 -0.05143 -0.12743 D92 3.11846 -0.01335 0.00000 -0.02789 -0.02813 3.09033 D93 -0.84352 -0.02836 0.00000 -0.09973 -0.09881 -0.94233 D94 0.44206 -0.00383 0.00000 -0.01334 -0.01381 0.42824 D95 2.76327 -0.01884 0.00000 -0.08518 -0.08449 2.67877 D96 -3.05441 0.01019 0.00000 0.04119 0.04095 -3.01346 D97 0.81870 0.02963 0.00000 0.11070 0.10975 0.92845 D98 -0.32331 0.00207 0.00000 0.03148 0.03168 -0.29163 D99 -2.73339 0.02152 0.00000 0.10099 0.10048 -2.63291 Item Value Threshold Converged? Maximum Force 0.116804 0.000450 NO RMS Force 0.016850 0.000300 NO Maximum Displacement 0.230384 0.001800 NO RMS Displacement 0.031071 0.001200 NO Predicted change in Energy=-4.137802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:12:40 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.810031 0.172911 0.906950 2 1 0 -2.989558 0.410975 1.989499 3 1 0 -3.634098 -0.514960 0.577784 4 6 0 -2.884961 1.459669 0.083852 5 1 0 -3.042401 1.192170 -0.994097 6 1 0 -3.799224 2.014288 0.424199 7 6 0 -1.677467 2.375101 0.210503 8 1 0 -1.182284 2.188816 1.200752 9 1 0 -2.032262 3.439770 0.221386 10 6 0 -0.672001 2.207913 -0.919730 11 1 0 -0.851791 2.993986 -1.698617 12 1 0 -0.838543 1.214412 -1.417711 13 6 0 0.768812 2.286793 -0.445786 14 1 0 1.065206 3.362129 -0.333156 15 1 0 0.844440 1.821213 0.574141 16 6 0 1.740682 1.589779 -1.387069 17 1 0 1.190618 0.870061 -2.050365 18 1 0 2.202741 2.360485 -2.059314 19 6 0 2.852785 0.844826 -0.665406 20 1 0 3.805055 0.965489 -1.246674 21 1 0 3.021196 1.304857 0.343712 22 6 0 2.609797 -0.655955 -0.488765 23 1 0 2.763031 -1.171428 -1.474472 24 1 0 3.382512 -1.059321 0.218932 25 6 0 1.250718 -0.916389 0.022840 26 6 0 0.200683 -1.329721 -0.865464 27 6 0 0.895261 -0.561157 1.370369 28 6 0 -1.168818 -1.182529 -0.486801 29 1 0 0.440165 -1.668811 -1.857359 30 6 0 -0.542908 -0.418986 1.677858 31 1 0 1.657784 -0.293198 2.078400 32 6 0 -1.485322 -0.108229 0.502386 33 1 0 -1.956723 -1.449916 -1.168422 34 1 0 -0.833122 -0.149525 2.677681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122861 0.000000 3 H 1.122766 1.807132 0.000000 4 C 1.529331 2.177657 2.168948 0.000000 5 H 2.169531 3.084623 2.394830 1.121747 0.000000 6 H 2.145279 2.382506 2.539282 1.122192 1.805608 7 C 2.572427 2.957059 3.509381 1.520558 2.171044 8 H 2.607634 2.655010 3.702687 2.162922 3.044782 9 H 3.427432 3.635414 4.281680 2.160280 2.747632 10 C 3.471191 4.130819 4.293088 2.542486 2.579934 11 H 4.310701 4.984394 5.023538 3.108875 2.922612 12 H 3.221108 4.108704 3.845498 2.550032 2.244311 13 C 4.371100 4.855373 5.318189 3.783478 4.003023 14 H 5.169762 5.526766 6.159959 4.404210 4.692334 15 H 4.022788 4.323372 5.051240 3.778827 4.238231 16 C 5.289521 5.930089 6.097445 4.855626 4.815641 17 H 5.023637 5.831392 5.665981 4.638196 4.374690 18 H 6.221904 6.866836 7.020766 5.593687 5.478245 19 C 5.915341 6.431929 6.743455 5.819033 5.914550 20 H 7.001832 7.546328 7.801370 6.838920 6.855862 21 H 5.966720 6.295776 6.903584 5.913897 6.210446 22 C 5.657700 6.215537 6.335900 5.915751 5.968104 23 H 6.207853 6.898940 6.750257 6.422683 6.286525 24 H 6.351327 6.774950 7.046838 6.756092 6.915212 25 C 4.296267 4.858969 4.932600 4.770033 4.889894 26 C 3.803124 4.621523 4.177601 4.266508 4.110240 27 C 3.805628 4.052182 4.598415 4.475371 4.916303 28 C 2.544276 3.462139 2.767056 3.201875 3.067061 29 H 4.647271 5.557592 4.884764 4.961064 4.588977 30 C 2.466676 2.602317 3.282503 3.399325 3.997829 31 H 4.642297 4.701228 5.505001 5.261872 5.808468 32 C 1.413353 2.178027 2.188231 2.143004 2.520912 33 H 2.769273 3.808166 2.595567 3.300833 2.861766 34 H 2.673504 2.331946 3.519741 3.677975 4.490325 6 7 8 9 10 6 H 0.000000 7 C 2.162800 0.000000 8 H 2.735301 1.122720 0.000000 9 H 2.279317 1.122283 1.801807 0.000000 10 C 3.409275 1.521953 2.181100 2.161001 0.000000 11 H 3.762116 2.170138 3.027187 2.297530 1.121115 12 H 3.577438 2.168426 2.814954 3.010618 1.123728 13 C 4.658121 2.534323 2.554890 3.101692 1.518812 14 H 5.104208 2.965138 2.963232 3.147674 2.166604 15 H 4.650095 2.607497 2.152994 3.319576 2.163512 16 C 5.843925 3.853921 3.949606 4.499411 2.534075 17 H 5.686057 3.950011 4.235510 4.706508 2.556860 18 H 6.504712 4.495364 4.702753 4.929676 3.096138 19 C 6.841352 4.861290 4.644420 5.602127 3.787718 20 H 7.856008 5.845376 5.688583 6.507806 4.657740 21 H 6.857689 4.820850 4.380085 5.487281 4.006433 22 C 7.002803 5.296877 5.032600 6.231211 4.376947 23 H 7.537700 5.927481 5.832116 6.865415 4.850477 24 H 7.814508 6.115448 5.687858 7.040001 5.330145 25 C 5.852510 4.409466 4.116950 5.458343 3.787685 26 C 5.370743 4.290787 4.308358 5.377297 3.644087 27 C 5.437494 4.072570 3.450698 5.089005 3.920282 28 C 4.238938 3.660832 3.770144 4.755283 3.453890 29 H 6.061613 5.011352 5.183211 6.044144 4.140658 30 C 4.253949 3.353696 2.727099 4.385144 3.696583 31 H 6.151407 4.661840 3.872550 5.567764 4.546674 32 C 3.140913 2.507796 2.419910 3.600889 2.836973 33 H 4.234614 4.075557 4.410568 5.083925 3.884851 34 H 4.307903 3.629548 2.787665 4.511581 4.304050 11 12 13 14 15 11 H 0.000000 12 H 1.801657 0.000000 13 C 2.167040 2.162922 0.000000 14 H 2.382203 3.068095 1.121108 0.000000 15 H 3.068880 2.677334 1.123715 1.801763 0.000000 16 C 2.964755 2.606577 1.521964 2.169845 2.168676 17 H 2.967528 2.153213 2.181679 3.029016 2.812928 18 H 3.140317 3.312786 2.159874 2.297150 3.011790 19 C 4.405712 3.785295 2.543707 3.105261 2.554067 20 H 5.099536 4.653410 3.406764 3.753022 3.579507 21 H 4.693004 4.243628 2.580840 2.918290 2.248997 22 C 5.173818 4.031409 3.471431 4.307548 3.222206 23 H 5.519769 4.320508 4.122426 4.973766 4.102890 24 H 6.167302 5.066140 4.297646 5.022343 3.855575 25 C 4.761827 3.313686 3.272953 4.297309 2.821960 26 C 4.527282 2.803137 3.684844 4.800438 3.523531 27 C 5.010978 3.732574 3.380123 4.280543 2.512419 28 C 4.360308 2.592490 3.973952 5.066398 3.768458 29 H 4.841077 3.184551 4.212761 5.293792 4.272693 30 C 4.810859 3.512540 3.681266 4.574608 2.856820 31 H 5.600839 4.552728 3.717276 4.419069 2.719385 32 C 3.856100 2.419602 3.422905 4.387107 3.025836 33 H 4.609798 2.900192 4.681211 5.743300 4.645785 34 H 5.388320 4.316548 4.272925 5.000050 3.335102 16 17 18 19 20 16 C 0.000000 17 H 1.122731 0.000000 18 H 1.122229 1.801620 0.000000 19 C 1.520700 2.163688 2.159342 0.000000 20 H 2.161270 2.736842 2.274600 1.122164 0.000000 21 H 2.171751 3.044941 2.749318 1.121744 1.805252 22 C 2.570142 2.604109 3.425087 1.530551 2.152243 23 H 2.945692 2.640419 3.623585 2.174379 2.388330 24 H 3.506077 3.698192 4.275200 2.165280 2.535035 25 C 2.916983 2.737370 3.997451 2.478342 3.417275 26 C 3.341728 2.687564 4.364760 3.435450 4.290082 27 C 3.597878 3.719817 4.691292 3.154848 4.200769 28 C 4.118418 3.496398 5.137427 4.507256 5.470905 29 H 3.539905 2.654487 4.402577 3.682371 4.316823 30 C 4.317835 4.308875 5.406524 4.314955 5.419819 31 H 3.944864 4.314872 4.945673 3.201811 4.153455 32 C 4.106138 3.825473 5.124320 4.592518 5.674519 33 H 4.791487 4.008225 5.710865 5.352591 6.248071 34 H 5.115842 5.243043 6.160822 5.074532 6.177095 21 22 23 24 25 21 H 0.000000 22 C 2.169574 0.000000 23 H 3.082926 1.122858 0.000000 24 H 2.394882 1.122778 1.806639 0.000000 25 C 2.858581 1.475351 2.143380 2.145560 0.000000 26 C 4.044552 2.529761 2.638480 3.372398 1.436141 27 C 3.009258 2.530810 3.457472 2.785748 1.438184 28 C 4.942981 3.815130 4.054017 4.607368 2.486910 29 H 4.511002 2.757939 2.406179 3.652379 2.181350 30 C 4.177849 3.832748 4.629534 4.236439 2.490700 31 H 2.724301 2.761930 3.823056 2.649387 2.186183 32 C 4.725536 4.248809 4.804879 4.967970 2.892923 33 H 5.886850 4.684592 4.737858 5.530347 3.462865 34 H 4.734808 4.704949 5.587216 4.964347 3.461019 26 27 28 29 30 26 C 0.000000 27 C 2.464159 0.000000 28 C 1.428490 2.845278 0.000000 29 H 1.075263 3.442708 2.168808 0.000000 30 C 2.801937 1.477529 2.379182 3.876372 0.000000 31 H 3.444395 1.074500 3.919291 4.343398 2.240380 32 C 2.491118 2.574046 1.494251 3.422180 1.538326 33 H 2.181887 3.920352 1.075591 2.503522 3.341107 34 H 3.874983 2.205859 3.345704 4.949352 1.075398 31 32 33 34 31 H 0.000000 32 C 3.520958 0.000000 33 H 4.994447 2.194070 0.000000 34 H 2.566007 2.271339 4.212601 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): 1.0812395 0.6355546 0.4904139 Leave Link 202 at Fri May 8 11:12:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 11:12:43 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= 442.293139119 ECS= 5.505609334 EG= 0.619406636 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 448.418155089 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 524.4261843325 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:12:43 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 11:12:43 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 11:12:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:12:43 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=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= 0.106249656478667 DIIS: error= 4.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.106249656478667 IErMin= 1 ErrMin= 4.99D-03 ErrMax= 4.99D-03 EMaxC= 1.00D-01 BMatC= 9.48D-04 BMatP= 9.48D-04 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.40D-04 MaxDP=1.30D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.102517850254344 Delta-E= -0.003731806224 Rises=F Damp=F DIIS: error= 2.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.102517850254344 IErMin= 2 ErrMin= 2.34D-03 ErrMax= 2.34D-03 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 9.48D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 Coeff-Com: -0.546D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.533D+00 0.153D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=6.26D-04 MaxDP=9.48D-03 DE=-3.73D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.101507381901683 Delta-E= -0.001010468353 Rises=F Damp=F DIIS: error= 5.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.101507381901683 IErMin= 3 ErrMin= 5.88D-04 ErrMax= 5.88D-04 EMaxC= 1.00D-01 BMatC= 9.56D-06 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.88D-03 Coeff-Com: 0.244D+00-0.866D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.243D+00-0.861D+00 0.162D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=2.92D-03 DE=-1.01D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.101430612213562 Delta-E= -0.000076769688 Rises=F Damp=F DIIS: error= 4.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.101430612213562 IErMin= 4 ErrMin= 4.82D-05 ErrMax= 4.82D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 9.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-01 0.267D+00-0.587D+00 0.139D+01 Coeff: -0.719D-01 0.267D+00-0.587D+00 0.139D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=5.13D-04 DE=-7.68D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.101428414391648 Delta-E= -0.000002197822 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.101428414391648 IErMin= 5 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-02-0.248D-01 0.720D-01-0.440D+00 0.139D+01 Coeff: 0.618D-02-0.248D-01 0.720D-01-0.440D+00 0.139D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=2.47D-04 DE=-2.20D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.101428035927029 Delta-E= -0.000000378465 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.101428035927029 IErMin= 6 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 8.00D-09 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-02-0.291D-01 0.558D-01-0.113D-01-0.625D+00 0.160D+01 Coeff: 0.805D-02-0.291D-01 0.558D-01-0.113D-01-0.625D+00 0.160D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=1.59D-04 DE=-3.78D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.101427919431217 Delta-E= -0.000000116496 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.101427919431217 IErMin= 7 ErrMin= 5.87D-06 ErrMax= 5.87D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 8.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-02 0.175D-01-0.363D-01 0.680D-01 0.686D-01-0.778D+00 Coeff-Com: 0.167D+01 Coeff: -0.478D-02 0.175D-01-0.363D-01 0.680D-01 0.686D-01-0.778D+00 Coeff: 0.167D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=8.94D-05 DE=-1.16D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.101427891229832 Delta-E= -0.000000028201 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.101427891229832 IErMin= 8 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.468D-02 0.978D-02-0.236D-01 0.336D-01 0.126D+00 Coeff-Com: -0.721D+00 0.158D+01 Coeff: 0.128D-02-0.468D-02 0.978D-02-0.236D-01 0.336D-01 0.126D+00 Coeff: -0.721D+00 0.158D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=4.11D-05 DE=-2.82D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.101427885940666 Delta-E= -0.000000005289 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.101427885940666 IErMin= 9 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 7.40D-11 BMatP= 3.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.458D-03-0.913D-03 0.149D-02-0.514D-02 0.149D-01 Coeff-Com: 0.341D-01-0.561D+00 0.152D+01 Coeff: -0.126D-03 0.458D-03-0.913D-03 0.149D-02-0.514D-02 0.149D-01 Coeff: 0.341D-01-0.561D+00 0.152D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.00D-05 DE=-5.29D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.101427884796522 Delta-E= -0.000000001144 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.101427884796522 IErMin=10 ErrMin= 4.54D-07 ErrMax= 4.54D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 7.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-04 0.504D-04-0.134D-03 0.932D-03-0.485D-02 0.817D-02 Coeff-Com: 0.149D-01-0.750D-02-0.461D+00 0.145D+01 Coeff: -0.142D-04 0.504D-04-0.134D-03 0.932D-03-0.485D-02 0.817D-02 Coeff: 0.149D-01-0.750D-02-0.461D+00 0.145D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=7.92D-06 DE=-1.14D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.101427884591885 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.101427884591885 IErMin=11 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04 0.486D-04-0.144D-03 0.809D-03-0.265D-02 0.161D-02 Coeff-Com: 0.226D-02 0.133D-01 0.417D-02-0.458D+00 0.144D+01 Coeff: -0.105D-04 0.486D-04-0.144D-03 0.809D-03-0.265D-02 0.161D-02 Coeff: 0.226D-02 0.133D-01 0.417D-02-0.458D+00 0.144D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=2.82D-06 DE=-2.05D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.101427884562554 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.101427884562554 IErMin=12 ErrMin= 4.11D-08 ErrMax= 4.11D-08 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-05 0.120D-04-0.155D-04-0.555D-04 0.130D-03-0.852D-04 Coeff-Com: 0.434D-03-0.326D-02 0.450D-02 0.571D-01-0.457D+00 0.140D+01 Coeff: -0.393D-05 0.120D-04-0.155D-04-0.555D-04 0.130D-03-0.852D-04 Coeff: 0.434D-03-0.326D-02 0.450D-02 0.571D-01-0.457D+00 0.140D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=7.56D-07 DE=-2.93D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.101427884559371 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.101427884559371 IErMin=13 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 2.14D-14 BMatP= 2.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-06 0.112D-05-0.437D-05 0.265D-04-0.846D-04 0.245D-03 Coeff-Com: -0.750D-03 0.222D-02-0.116D-02-0.986D-02 0.735D-01-0.432D+00 Coeff-Com: 0.137D+01 Coeff: -0.187D-06 0.112D-05-0.437D-05 0.265D-04-0.846D-04 0.245D-03 Coeff: -0.750D-03 0.222D-02-0.116D-02-0.986D-02 0.735D-01-0.432D+00 Coeff: 0.137D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.74D-07 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.101427884558689 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.58D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.101427884558689 IErMin=14 ErrMin= 2.58D-09 ErrMax= 2.58D-09 EMaxC= 1.00D-01 BMatC= 1.37D-15 BMatP= 2.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-07-0.393D-06 0.980D-06-0.317D-05 0.291D-05-0.246D-04 Coeff-Com: 0.157D-03-0.631D-03 0.495D-03 0.214D-02-0.161D-01 0.999D-01 Coeff-Com: -0.484D+00 0.140D+01 Coeff: 0.888D-07-0.393D-06 0.980D-06-0.317D-05 0.291D-05-0.246D-04 Coeff: 0.157D-03-0.631D-03 0.495D-03 0.214D-02-0.161D-01 0.999D-01 Coeff: -0.484D+00 0.140D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=2.60D-09 MaxDP=3.45D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=2.60D-09 MaxDP=3.45D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.101427884559 A.U. after 15 cycles Convg = 0.2604D-08 -V/T = 1.0008 KE=-1.239624417543D+02 PE=-8.737033284131D+02 EE= 4.733410137195D+02 Leave Link 502 at Fri May 8 11:12:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:12:44 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:12:44 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.5807315150 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:12:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.262D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:12:46 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 11:12:46 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= -230.961648530410 Leave Link 401 at Fri May 8 11:12:46 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 11:12:51 2009, MaxMem= 157286400 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000600 CU -0.000855 UV -0.000988 TOTAL -230.557488 ITN= 1 MaxIt= 64 E= -230.5550461161 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5578245351 DE=-2.78D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5588228477 DE=-9.98D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5590689279 DE=-2.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5591666117 DE=-9.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5592113328 DE=-4.47D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5592353447 DE=-2.40D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5592482473 DE=-1.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5592556396 DE=-7.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5592598313 DE=-4.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5592622733 DE=-2.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5592636842 DE=-1.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5592645078 DE=-8.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5592649853 DE=-4.77D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5592652624 DE=-2.77D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5592654220 DE=-1.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5592655134 DE=-9.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5592655651 DE=-5.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5592655939 DE=-2.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5592656096 DE=-1.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5592656180 DE=-8.34D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6826646186 ( 1) 0.8927842 ( 3)-0.2209854 ( 31)-0.1846977 ( 13) 0.1652623 ( 17)-0.1397658 ( 64)-0.1329023 ( 36) 0.1228614 ( 101)-0.0622377 ( 2) 0.0553112 ( 67) 0.0538140 ( 42)-0.0431876 ( 78) 0.0427689 ( 105) 0.0423542 ( 60)-0.0408477 ( 69)-0.0402705 ( 142)-0.0366620 ( 73) 0.0348662 ( 6) 0.0342988 ( 43) 0.0340953 ( 9) 0.0334574 ( 29)-0.0333587 ( 20)-0.0312977 ( 40)-0.0310525 ( 62)-0.0304614 ( 41)-0.0297991 ( 11)-0.0290583 ( 14)-0.0251709 ( 135) 0.0246281 ( 171) 0.0241957 ( 160)-0.0218450 ( 57) 0.0210185 ( 7) 0.0206118 ( 30) 0.0201315 ( 12)-0.0191941 ( 84) 0.0190388 ( 22)-0.0189943 ( 10)-0.0182582 ( 52)-0.0169989 ( 53) 0.0166589 ( 50)-0.0163772 ( 145) 0.0159824 ( 116)-0.0159435 ( 8) 0.0151625 ( 163) 0.0141732 ( 88)-0.0141087 ( 51)-0.0135987 ( 93) 0.0135982 ( 98) 0.0125226 ( 110) 0.0123732 ( 4)-0.0116238 ( ( 2) EIGENVALUE -230.5592656222 ( 4) 0.6896498 ( 5) 0.4640246 ( 24) 0.1872763 ( 21) 0.1858362 ( 6)-0.1848630 ( 7) 0.1533264 ( 19)-0.1392503 ( 49) 0.1309905 ( 45) 0.1272638 ( 25)-0.1062327 ( 20)-0.1028186 ( 47)-0.0914450 ( 76) 0.0804198 ( 22) 0.0798367 ( 99)-0.0779724 ( 16)-0.0770176 ( 61) 0.0707729 ( 52) 0.0679854 ( 112)-0.0616453 ( 2) 0.0602440 ( 70) 0.0598882 ( 71)-0.0576596 ( 9)-0.0557010 ( 13)-0.0554783 ( 106)-0.0529289 ( 44)-0.0484910 ( 18) 0.0451899 ( 113) 0.0434666 ( 56) 0.0425654 ( 37) 0.0393285 ( 39)-0.0382247 ( 154) 0.0368641 ( 150) 0.0346344 ( 108)-0.0343052 ( 103)-0.0336828 ( 35) 0.0335145 ( 31)-0.0335016 ( 137)-0.0331851 ( 74) 0.0329642 ( 11) 0.0325635 ( 72) 0.0322180 ( 75) 0.0319109 ( 26)-0.0317125 ( 124) 0.0289615 ( 118) 0.0286320 ( 148)-0.0256405 ( 58) 0.0255705 ( 125)-0.0232393 ( 77) 0.0220671 ( 123) 0.0219649 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184283D+01 2 -0.144847D-02 0.127030D+01 3 -0.592344D-02 0.169433D-01 0.152513D+01 4 -0.384046D-01 -0.260802D-01 -0.108794D+00 0.774086D+00 5 -0.562886D-02 0.719731D-01 -0.792145D-02 -0.960361D-02 0.443084D+00 6 -0.711470D-02 0.256542D-02 0.477439D-01 -0.157480D-01 -0.349682D-02 6 6 0.144572D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193386D+01 2 0.144862D-02 0.183528D+01 3 0.592319D-02 -0.169431D-01 0.180810D+01 4 0.384046D-01 0.260803D-01 0.108794D+00 0.193963D+00 5 0.562888D-02 -0.719728D-01 0.792145D-02 0.960356D-02 0.162899D+00 6 0.711475D-02 -0.256543D-02 -0.477439D-01 0.157478D-01 0.349690D-02 6 6 0.659050D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.188834D+01 2 0.743502D-07 0.155279D+01 3 -0.122261D-06 0.849732D-07 0.166661D+01 4 0.314404D-07 0.298492D-07 -0.527051D-07 0.484025D+00 5 0.123703D-07 0.146739D-06 0.164293D-10 -0.224524D-07 0.302991D+00 6 0.242383D-07 -0.819589D-08 0.646635D-08 -0.885391D-07 0.426680D-07 6 6 0.105238D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:15:32 2009, MaxMem= 157286400 cpu: 159.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:15:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:15:32 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.1233990 Derivative Coupling 0.0005822095 -0.0002837700 0.0019363698 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004667344 0.0003005253 0.0014677764 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0226740451 0.0261139190 0.0745224488 -0.0850837566 -0.0032574656 -0.0195036471 0.0599224026 -0.0235534431 -0.0555455960 0.0628616217 -0.0310570469 -0.0496695877 0.0001881788 -0.0073451088 0.0023566662 -0.0791058555 0.0044106831 -0.0194006759 -0.0003235945 0.0070041488 -0.0024891902 0.0170088097 0.0266946103 0.0643868901 -0.0001601455 -0.0002021541 0.0012237452 0.0009693502 0.0011751021 0.0007148006 Unscaled Gradient Difference -0.0005036939 0.0030184140 -0.0008462584 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011632808 -0.0018644093 0.0003389058 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0201686325 0.0052714490 0.0107048209 -0.0170271187 0.0027083745 0.0147245276 -0.0232285965 -0.0036339687 -0.0108274132 0.0234020290 0.0357842671 -0.0050481452 -0.0002904241 -0.0039411574 0.0012002236 0.0167552555 0.0232579270 -0.0286540907 -0.0000702353 -0.0041615947 0.0018868979 0.0171364710 -0.0698890100 0.0216103229 0.0007897458 0.0054161541 -0.0046065298 0.0020419190 0.0080335546 -0.0004832615 Gradient of iOther State 0.0471965724 -0.0118864406 -0.0030918575 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0073432837 0.0094696160 -0.0003045275 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0407183981 -0.0087426247 -0.0144595350 -0.0019950485 -0.0064912981 -0.0219495579 0.0455942636 0.0045630854 0.0282469598 -0.0013005446 -0.0749447059 0.0091816156 -0.0002540361 0.0068650942 -0.0027084924 -0.0248645903 -0.0544728113 0.0540491013 0.0027640014 0.0067677062 -0.0045156285 -0.0951599996 0.1321425701 -0.0510261708 -0.0039899271 0.0021986332 0.0068366851 -0.0013658056 -0.0054688245 -0.0002585923 Gradient of iVec State. 0.0466928784 -0.0088680266 -0.0039381158 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0061800029 0.0076052067 0.0000343784 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0205497656 -0.0034711757 -0.0037547141 -0.0190221672 -0.0037829236 -0.0072250303 0.0223656671 0.0009291167 0.0174195466 0.0221014844 -0.0391604389 0.0041334704 -0.0005444602 0.0029239368 -0.0015082688 -0.0081093348 -0.0312148843 0.0253950106 0.0026937661 0.0026061115 -0.0026287305 -0.0780235286 0.0622535601 -0.0294158479 -0.0032001813 0.0076147873 0.0022301553 0.0006761134 0.0025647301 -0.0007418538 The angle between DerCp and UGrDif has cos= 0.032 and it is: 1.539 rad or : 88.15 degrees. The length**2 of DerCp is:0.0409 and GrDif is:0.0110 But the length of DerCp is:0.2023 and GrDif is:0.1051 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2023) and UGrDif(L=0.1051) is 88.15 degs Angle of Force (L=0.1368) and UGrDif(L=0.1051) is 133.19 degs Angle of Force (L=0.1368) and DerCp (L=0.2023) is 83.58 degs Projected Gradient of iVec State. 0.0461885297 -0.0061363284 -0.0048723624 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0051794607 0.0059065383 0.0002051066 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004128111 -0.0011133732 -0.0009155958 -0.0265714514 -0.0010595204 0.0077438718 -0.0038921386 -0.0001928882 0.0127497279 0.0373808635 -0.0042641239 0.0041118561 -0.0008218852 0.0000567893 -0.0006459845 0.0140847427 -0.0107644303 0.0014662450 0.0026601443 -0.0017598283 -0.0007114359 -0.0642032581 -0.0028216040 -0.0158810180 -0.0024776633 0.0124886254 -0.0020105026 0.0024187660 0.0096601437 -0.0012399083 Projected Ivec Gradient: RMS= 0.00971 MAX= 0.06420 Leave Link 1003 at Fri May 8 11:16:26 2009, MaxMem= 157286400 cpu: 53.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.078023529 RMS 0.013546290 Leave Link 716 at Fri May 8 11:16:26 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 11:16:26 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.410020244 ECS= 2.084823439 EG= 0.217725794 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.712569478 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 117.9969913128 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:16:29 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 11:16:29 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 11:16:29 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. Leave Link 401 at Fri May 8 11:16:29 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= 0.144293766374148 DIIS: error= 5.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.144293766374148 IErMin= 1 ErrMin= 5.19D-03 ErrMax= 5.19D-03 EMaxC= 1.00D-01 BMatC= 8.81D-04 BMatP= 8.81D-04 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.19D-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=2.08D-03 MaxDP=1.34D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.140742978410657 Delta-E= -0.003550787963 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.140742978410657 IErMin= 2 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 8.81D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: -0.571D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.557D+00 0.156D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.59D-03 MaxDP=1.00D-02 DE=-3.55D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.139746119380561 Delta-E= -0.000996859030 Rises=F Damp=F DIIS: error= 5.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.139746119380561 IErMin= 3 ErrMin= 5.67D-04 ErrMax= 5.67D-04 EMaxC= 1.00D-01 BMatC= 8.72D-06 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.67D-03 Coeff-Com: 0.267D+00-0.906D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.266D+00-0.901D+00 0.164D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=5.19D-04 MaxDP=2.92D-03 DE=-9.97D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.139678195805715 Delta-E= -0.000067923575 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.139678195805715 IErMin= 4 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 8.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.402D+00-0.784D+00 0.150D+01 Coeff: -0.116D+00 0.402D+00-0.784D+00 0.150D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=6.45D-05 MaxDP=3.39D-04 DE=-6.79D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.139676906729221 Delta-E= -0.000001289076 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.139676906729221 IErMin= 5 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-01-0.107D+00 0.217D+00-0.602D+00 0.146D+01 Coeff: 0.307D-01-0.107D+00 0.217D+00-0.602D+00 0.146D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=1.60D-04 DE=-1.29D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.139676703374576 Delta-E= -0.000000203355 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.139676703374576 IErMin= 6 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.423D-02 0.315D-02 0.110D+00-0.904D+00 0.179D+01 Coeff: 0.136D-02-0.423D-02 0.315D-02 0.110D+00-0.904D+00 0.179D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=1.37D-04 DE=-2.03D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.139676632569945 Delta-E= -0.000000070805 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.139676632569945 IErMin= 7 ErrMin= 4.50D-06 ErrMax= 4.50D-06 EMaxC= 1.00D-01 BMatC= 7.94D-10 BMatP= 4.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02 0.207D-01-0.383D-01 0.214D-01 0.396D+00-0.130D+01 Coeff-Com: 0.190D+01 Coeff: -0.606D-02 0.207D-01-0.383D-01 0.214D-01 0.396D+00-0.130D+01 Coeff: 0.190D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=7.97D-05 DE=-7.08D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.139676617102040 Delta-E= -0.000000015468 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.139676617102040 IErMin= 8 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 7.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-02-0.132D-01 0.248D-01-0.253D-01-0.149D+00 0.602D+00 Coeff-Com: -0.126D+01 0.182D+01 Coeff: 0.387D-02-0.132D-01 0.248D-01-0.253D-01-0.149D+00 0.602D+00 Coeff: -0.126D+01 0.182D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=3.20D-05 DE=-1.55D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.139676614953174 Delta-E= -0.000000002149 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.139676614953174 IErMin= 9 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.419D-02-0.789D-02 0.809D-02 0.457D-01-0.189D+00 Coeff-Com: 0.454D+00-0.942D+00 0.163D+01 Coeff: -0.122D-02 0.419D-02-0.789D-02 0.809D-02 0.457D-01-0.189D+00 Coeff: 0.454D+00-0.942D+00 0.163D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=7.55D-06 DE=-2.15D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.139676614764127 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.139676614764127 IErMin=10 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-03-0.212D-02 0.398D-02-0.395D-02-0.237D-01 0.938D-01 Coeff-Com: -0.218D+00 0.465D+00-0.107D+01 0.175D+01 Coeff: 0.619D-03-0.212D-02 0.398D-02-0.395D-02-0.237D-01 0.938D-01 Coeff: -0.218D+00 0.465D+00-0.107D+01 0.175D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=3.61D-07 MaxDP=2.26D-06 DE=-1.89D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.139676614745397 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.139676614745397 IErMin=11 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 7.22D-14 BMatP= 1.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.633D-03-0.119D-02 0.124D-02 0.667D-02-0.272D-01 Coeff-Com: 0.645D-01-0.139D+00 0.345D+00-0.739D+00 0.149D+01 Coeff: -0.185D-03 0.633D-03-0.119D-02 0.124D-02 0.667D-02-0.272D-01 Coeff: 0.645D-01-0.139D+00 0.345D+00-0.739D+00 0.149D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=4.39D-07 DE=-1.87D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.139676614744815 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.19D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.139676614744815 IErMin=12 ErrMin= 8.19D-09 ErrMax= 8.19D-09 EMaxC= 1.00D-01 BMatC= 3.65D-15 BMatP= 7.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-04-0.181D-03 0.340D-03-0.352D-03-0.193D-02 0.783D-02 Coeff-Com: -0.185D-01 0.402D-01-0.103D+00 0.236D+00-0.627D+00 0.147D+01 Coeff: 0.530D-04-0.181D-03 0.340D-03-0.352D-03-0.193D-02 0.783D-02 Coeff: -0.185D-01 0.402D-01-0.103D+00 0.236D+00-0.627D+00 0.147D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=6.94D-08 DE=-5.83D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.139676614744715 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.79D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.139676614744715 IErMin=13 ErrMin= 2.79D-09 ErrMax= 2.79D-09 EMaxC= 1.00D-01 BMatC= 2.04D-16 BMatP= 3.65D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04 0.392D-04-0.740D-04 0.752D-04 0.431D-03-0.174D-02 Coeff-Com: 0.418D-02-0.935D-02 0.252D-01-0.608D-01 0.182D+00-0.609D+00 Coeff-Com: 0.147D+01 Coeff: -0.115D-04 0.392D-04-0.740D-04 0.752D-04 0.431D-03-0.174D-02 Coeff: 0.418D-02-0.935D-02 0.252D-01-0.608D-01 0.182D+00-0.609D+00 Coeff: 0.147D+01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=1.30D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=2.39D-09 MaxDP=1.30D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.139676614745 A.U. after 14 cycles Convg = 0.2390D-08 -V/T = 1.0028 KE=-4.933263284829D+01 PE=-1.660945051776D+02 EE= 9.756982332781D+01 Leave Link 502 at Fri May 8 11:16:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:16:30 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.139676614745 ONIOM: gridpoint 2 method: high system: model energy: -230.559265622175 ONIOM: gridpoint 3 method: low system: real energy: 0.101427884559 ONIOM: extrapolated energy = -230.597514352361 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2026) and UGrDif(L=0.1044) is 88.06 degs Angle of Force (L=0.1242) and UGrDif(L=0.1044) is 135.97 degs Angle of Force (L=0.1242) and DerCp (L=0.2026) is 82.80 degs Conical Intersection: SCoef= 2.36453737 EDif= -0.12339900 (' Scaled Projected Gradient of iVec State. ') 0.0325852226 0.0006489402 -0.0049559319 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0017878049 0.0011309882 0.0007188098 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0472856523 0.0115691300 0.0242119282 -0.0661424521 0.0052544134 0.0420727230 -0.0580815887 -0.0086319054 -0.0124114766 0.0918305126 0.0791443806 -0.0075913837 -0.0014987513 -0.0091169249 0.0021475997 0.0532147326 0.0434179727 -0.0652708662 0.0024968854 -0.0114639431 0.0036876773 -0.0118686234 -0.1654365367 0.0325020727 -0.0006374833 0.0251077098 -0.0127444779 0.0071750030 0.0283757750 -0.0023666745 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:16:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032585223 -0.000648940 0.004955932 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.001787805 -0.001130988 -0.000718810 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.047285652 -0.011569130 -0.024211928 26 6 0.066142452 -0.005254413 -0.042072723 27 6 0.058081589 0.008631905 0.012411477 28 6 -0.091830513 -0.079144381 0.007591384 29 1 0.001498751 0.009116925 -0.002147600 30 6 -0.053214733 -0.043417973 0.065270866 31 1 -0.002496885 0.011463943 -0.003687677 32 6 0.011868623 0.165436537 -0.032502073 33 1 0.000637483 -0.025107710 0.012744478 34 1 -0.007175003 -0.028375775 0.002366675 ------------------------------------------------------------------- Cartesian Forces: Max 0.165436537 RMS 0.025823131 Leave Link 716 at Fri May 8 11:16:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095632122 RMS 0.013698659 Search for a local minimum. Step number 3 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00027 0.00450 0.00498 0.00605 0.00715 Eigenvalues --- 0.01086 0.01321 0.01586 0.01742 0.01889 Eigenvalues --- 0.01918 0.02062 0.02171 0.02383 0.02629 Eigenvalues --- 0.03075 0.03511 0.03552 0.03653 0.03792 Eigenvalues --- 0.04416 0.04656 0.04806 0.04887 0.04906 Eigenvalues --- 0.05030 0.05137 0.05501 0.06225 0.06602 Eigenvalues --- 0.06696 0.07145 0.08360 0.08424 0.08428 Eigenvalues --- 0.08499 0.08513 0.08684 0.08724 0.09017 Eigenvalues --- 0.09313 0.10123 0.11600 0.12277 0.12328 Eigenvalues --- 0.12341 0.12599 0.12725 0.13722 0.14500 Eigenvalues --- 0.15177 0.15865 0.15937 0.17216 0.20493 Eigenvalues --- 0.20865 0.21142 0.21843 0.21935 0.22610 Eigenvalues --- 0.23745 0.28513 0.29206 0.29338 0.29730 Eigenvalues --- 0.30064 0.30155 0.30306 0.30911 0.31189 Eigenvalues --- 0.31190 0.31276 0.31276 0.31284 0.31285 Eigenvalues --- 0.31289 0.31289 0.31333 0.31339 0.31342 Eigenvalues --- 0.31345 0.31387 0.31387 0.31451 0.31452 Eigenvalues --- 0.34869 0.36052 0.36485 0.36489 0.36496 Eigenvalues --- 0.36508 0.38938 0.43496 0.44302 0.45867 Eigenvalues --- 6.554341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 47.40 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03122293 RMS(Int)= 0.00084373 Iteration 2 RMS(Cart)= 0.00119558 RMS(Int)= 0.00034734 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00034734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 R2 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 R3 2.89002 -0.00026 0.00000 -0.00005 -0.00003 2.88998 R4 2.67085 0.02555 0.00000 0.01237 0.01264 2.68349 R5 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 R6 2.12064 0.00000 0.00000 0.00000 0.00000 2.12064 R7 2.87344 0.00304 0.00000 -0.00102 -0.00118 2.87226 R8 2.12163 0.00000 0.00000 0.00000 0.00000 2.12163 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.87607 0.00588 0.00000 -0.00107 -0.00130 2.87477 R11 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 R12 2.12354 0.00001 0.00000 0.00000 0.00000 2.12354 R13 2.87014 0.00424 0.00000 -0.00117 -0.00138 2.86876 R14 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 R15 2.12351 -0.00001 0.00000 0.00000 0.00000 2.12351 R16 2.87609 0.00601 0.00000 -0.00102 -0.00126 2.87483 R17 2.12165 0.00001 0.00000 0.00000 0.00000 2.12166 R18 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 R19 2.87371 0.00357 0.00000 -0.00085 -0.00102 2.87269 R20 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 R21 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 R22 2.89232 0.00054 0.00000 0.00024 0.00024 2.89256 R23 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 R24 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 R25 2.78801 -0.00400 0.00000 0.00239 0.00264 2.79064 R26 2.71391 0.02300 0.00000 0.02904 0.02956 2.74347 R27 2.71777 0.03743 0.00000 0.03109 0.03153 2.74931 R28 2.69946 0.09563 0.00000 0.04091 0.04113 2.74058 R29 2.03195 -0.00057 0.00000 -0.00063 -0.00063 2.03132 R30 2.79213 0.07814 0.00000 0.04280 0.04282 2.83494 R31 2.03051 -0.00134 0.00000 -0.00123 -0.00123 2.02928 R32 2.82373 0.08014 0.00000 0.04241 0.04212 2.86585 R33 2.03257 -0.00231 0.00000 -0.00033 -0.00033 2.03225 R34 2.90702 0.05760 0.00000 0.03128 0.03094 2.93796 R35 2.03221 -0.00297 0.00000 -0.00059 -0.00059 2.03162 A1 1.87045 -0.00081 0.00000 -0.00053 -0.00046 1.86999 A2 1.90992 0.00223 0.00000 -0.00021 -0.00034 1.90958 A3 2.05782 -0.00069 0.00000 -0.00064 -0.00070 2.05712 A4 1.89836 0.00108 0.00000 -0.00195 -0.00212 1.89623 A5 2.07389 0.00309 0.00000 -0.00112 -0.00129 2.07261 A6 1.63006 -0.00502 0.00000 0.00497 0.00542 1.63548 A7 1.90015 0.00031 0.00000 0.00002 -0.00003 1.90012 A8 1.86766 -0.00311 0.00000 -0.00065 -0.00062 1.86704 A9 2.00734 0.00458 0.00000 0.00136 0.00139 2.00873 A10 1.87021 0.00068 0.00000 -0.00023 -0.00023 1.86998 A11 1.91247 -0.00302 0.00000 -0.00005 -0.00001 1.91246 A12 1.90093 0.00037 0.00000 -0.00057 -0.00062 1.90031 A13 1.90056 -0.00063 0.00000 0.00057 0.00062 1.90118 A14 1.89746 -0.00222 0.00000 0.00020 0.00028 1.89774 A15 1.97864 0.00465 0.00000 -0.00164 -0.00184 1.97680 A16 1.86323 0.00072 0.00000 0.00020 0.00017 1.86340 A17 1.92345 0.00029 0.00000 0.00073 0.00075 1.92420 A18 1.89681 -0.00306 0.00000 0.00003 0.00013 1.89694 A19 1.91024 -0.00461 0.00000 0.00045 0.00060 1.91084 A20 1.90530 0.00002 0.00000 -0.00002 -0.00001 1.90529 A21 1.97064 0.00772 0.00000 -0.00085 -0.00112 1.96952 A22 1.86320 0.00117 0.00000 0.00003 -0.00001 1.86319 A23 1.90976 -0.00314 0.00000 0.00034 0.00043 1.91019 A24 1.90159 -0.00147 0.00000 0.00010 0.00016 1.90175 A25 1.90918 -0.00287 0.00000 0.00003 0.00010 1.90928 A26 1.90240 -0.00078 0.00000 0.00044 0.00048 1.90287 A27 1.97033 0.00610 0.00000 -0.00099 -0.00117 1.96917 A28 1.86338 0.00093 0.00000 0.00010 0.00008 1.86346 A29 1.90984 -0.00412 0.00000 0.00029 0.00042 1.91026 A30 1.90564 0.00050 0.00000 0.00018 0.00016 1.90580 A31 1.92422 -0.00040 0.00000 0.00110 0.00115 1.92537 A32 1.89534 -0.00379 0.00000 -0.00065 -0.00053 1.89481 A33 1.97995 0.00705 0.00000 -0.00091 -0.00121 1.97875 A34 1.86301 0.00108 0.00000 0.00003 -0.00002 1.86299 A35 1.90141 -0.00119 0.00000 0.00091 0.00098 1.90239 A36 1.89610 -0.00313 0.00000 -0.00045 -0.00034 1.89576 A37 1.89874 -0.00078 0.00000 -0.00158 -0.00160 1.89714 A38 1.91326 -0.00318 0.00000 0.00038 0.00042 1.91367 A39 2.00316 0.00676 0.00000 0.00263 0.00260 2.00576 A40 1.86971 0.00100 0.00000 -0.00047 -0.00048 1.86923 A41 1.87543 -0.00379 0.00000 -0.00160 -0.00156 1.87387 A42 1.89879 -0.00032 0.00000 0.00041 0.00038 1.89916 A43 1.90410 0.00155 0.00000 -0.00050 -0.00062 1.90348 A44 1.89205 0.00000 0.00000 -0.00243 -0.00256 1.88949 A45 1.93838 -0.00269 0.00000 0.00643 0.00685 1.94522 A46 1.86970 -0.00035 0.00000 -0.00093 -0.00088 1.86883 A47 1.92739 -0.00034 0.00000 -0.00054 -0.00065 1.92675 A48 1.93049 0.00194 0.00000 -0.00233 -0.00247 1.92802 A49 2.10580 0.00471 0.00000 0.00636 0.00661 2.11241 A50 2.10480 0.00687 0.00000 0.00751 0.00774 2.11255 A51 2.06000 -0.01111 0.00000 -0.01175 -0.01234 2.04767 A52 2.10289 0.00860 0.00000 -0.00301 -0.00371 2.09918 A53 2.09266 -0.00528 0.00000 0.00004 0.00036 2.09302 A54 2.08351 -0.00319 0.00000 0.00327 0.00365 2.08716 A55 2.04804 0.01350 0.00000 -0.00283 -0.00384 2.04420 A56 2.09856 -0.00345 0.00000 0.00480 0.00526 2.10383 A57 2.12895 -0.00998 0.00000 -0.00142 -0.00089 2.12806 A58 2.04051 -0.01606 0.00000 -0.02582 -0.02699 2.01352 A59 2.10445 -0.00089 0.00000 0.00299 0.00363 2.10808 A60 2.02983 0.01237 0.00000 0.01702 0.01758 2.04741 A61 2.04510 -0.01151 0.00000 -0.02707 -0.02847 2.01663 A62 2.07176 0.00398 0.00000 0.01481 0.01562 2.08738 A63 2.08803 0.00386 0.00000 0.00951 0.01021 2.09825 A64 2.13062 -0.00508 0.00000 -0.02049 -0.02084 2.10978 A65 1.97758 0.00874 0.00000 -0.00808 -0.00856 1.96902 A66 1.80375 -0.02427 0.00000 -0.03988 -0.04262 1.76113 D1 -2.82132 0.00030 0.00000 0.00189 0.00193 -2.81939 D2 -0.80545 -0.00038 0.00000 0.00129 0.00132 -0.80412 D3 1.30846 0.00074 0.00000 0.00096 0.00097 1.30943 D4 -0.78323 0.00119 0.00000 0.00003 -0.00002 -0.78325 D5 1.23264 0.00051 0.00000 -0.00057 -0.00062 1.23202 D6 -2.93664 0.00163 0.00000 -0.00090 -0.00098 -2.93762 D7 1.34649 0.00267 0.00000 0.00042 0.00035 1.34683 D8 -2.92083 0.00199 0.00000 -0.00018 -0.00025 -2.92108 D9 -0.80692 0.00312 0.00000 -0.00050 -0.00061 -0.80753 D10 2.44839 -0.01494 0.00000 -0.04304 -0.04354 2.40485 D11 0.27518 0.01750 0.00000 0.04556 0.04592 0.32111 D12 0.13973 -0.01651 0.00000 -0.04000 -0.04036 0.09937 D13 -2.03348 0.01592 0.00000 0.04860 0.04910 -1.98438 D14 -1.84317 -0.01559 0.00000 -0.04047 -0.04085 -1.88402 D15 2.26681 0.01685 0.00000 0.04814 0.04861 2.31542 D16 -0.44785 0.00081 0.00000 0.00439 0.00439 -0.44347 D17 -2.47166 0.00151 0.00000 0.00374 0.00370 -2.46797 D18 1.70001 0.00393 0.00000 0.00462 0.00454 1.70454 D19 -2.59470 -0.00056 0.00000 0.00342 0.00342 -2.59127 D20 1.66468 0.00014 0.00000 0.00276 0.00273 1.66741 D21 -0.44684 0.00256 0.00000 0.00365 0.00357 -0.44326 D22 1.64781 0.00012 0.00000 0.00405 0.00406 1.65187 D23 -0.37600 0.00082 0.00000 0.00339 0.00337 -0.37263 D24 -2.48752 0.00324 0.00000 0.00428 0.00421 -2.48331 D25 1.69221 -0.00197 0.00000 0.00003 0.00007 1.69228 D26 -0.34129 -0.00078 0.00000 -0.00026 -0.00026 -0.34154 D27 -2.45915 -0.00405 0.00000 0.00020 0.00029 -2.45886 D28 -2.45578 0.00073 0.00000 0.00014 0.00012 -2.45565 D29 1.79391 0.00192 0.00000 -0.00014 -0.00020 1.79371 D30 -0.32395 -0.00136 0.00000 0.00032 0.00035 -0.32361 D31 -0.41967 -0.00002 0.00000 0.00082 0.00083 -0.41885 D32 -2.45317 0.00117 0.00000 0.00053 0.00050 -2.45267 D33 1.71215 -0.00211 0.00000 0.00099 0.00105 1.71320 D34 -1.41533 0.00345 0.00000 -0.00174 -0.00184 -1.41717 D35 0.61615 0.00252 0.00000 -0.00135 -0.00143 0.61472 D36 2.73690 0.00665 0.00000 -0.00147 -0.00166 2.73524 D37 0.71676 0.00054 0.00000 -0.00150 -0.00152 0.71524 D38 2.74824 -0.00039 0.00000 -0.00111 -0.00111 2.74713 D39 -1.41419 0.00373 0.00000 -0.00123 -0.00134 -1.41553 D40 2.74789 -0.00064 0.00000 -0.00122 -0.00120 2.74669 D41 -1.50382 -0.00157 0.00000 -0.00083 -0.00078 -1.50460 D42 0.61694 0.00255 0.00000 -0.00094 -0.00101 0.61592 D43 -0.33218 -0.00142 0.00000 -0.00271 -0.00268 -0.33486 D44 1.70322 -0.00255 0.00000 -0.00244 -0.00236 1.70086 D45 -2.46999 -0.00460 0.00000 -0.00406 -0.00395 -2.47394 D46 -2.46277 0.00107 0.00000 -0.00228 -0.00232 -2.46508 D47 -0.42736 -0.00006 0.00000 -0.00201 -0.00200 -0.42936 D48 1.68261 -0.00212 0.00000 -0.00363 -0.00359 1.67902 D49 1.78674 0.00200 0.00000 -0.00267 -0.00273 1.78400 D50 -2.46104 0.00087 0.00000 -0.00240 -0.00242 -2.46346 D51 -0.35107 -0.00118 0.00000 -0.00402 -0.00401 -0.35508 D52 -2.47916 0.00344 0.00000 0.00817 0.00811 -2.47105 D53 -0.43988 0.00241 0.00000 0.00691 0.00685 -0.43303 D54 1.70276 0.00439 0.00000 0.00964 0.00955 1.71231 D55 1.65365 -0.00006 0.00000 0.00671 0.00673 1.66038 D56 -2.59026 -0.00109 0.00000 0.00545 0.00548 -2.58478 D57 -0.44762 0.00090 0.00000 0.00818 0.00818 -0.43944 D58 -0.36961 0.00101 0.00000 0.00643 0.00641 -0.36320 D59 1.66966 -0.00002 0.00000 0.00518 0.00515 1.67482 D60 -2.47088 0.00196 0.00000 0.00791 0.00786 -2.46303 D61 1.30063 0.00044 0.00000 -0.00597 -0.00595 1.29468 D62 -2.95210 0.00087 0.00000 -0.00868 -0.00873 -2.96083 D63 -0.82780 0.00158 0.00000 -0.00913 -0.00919 -0.83699 D64 -0.81346 -0.00016 0.00000 -0.00449 -0.00446 -0.81791 D65 1.21699 0.00026 0.00000 -0.00720 -0.00723 1.20976 D66 -2.94189 0.00098 0.00000 -0.00764 -0.00769 -2.94958 D67 -2.83215 0.00083 0.00000 -0.00329 -0.00326 -2.83541 D68 -0.80169 0.00125 0.00000 -0.00600 -0.00604 -0.80773 D69 1.32260 0.00197 0.00000 -0.00645 -0.00650 1.31611 D70 1.75074 0.00204 0.00000 0.01238 0.01240 1.76315 D71 -1.21776 -0.00010 0.00000 -0.00091 -0.00088 -1.21864 D72 -0.36406 0.00211 0.00000 0.00908 0.00902 -0.35504 D73 2.95062 -0.00002 0.00000 -0.00422 -0.00426 2.94636 D74 -2.43075 0.00154 0.00000 0.01202 0.01206 -2.41870 D75 0.88393 -0.00059 0.00000 -0.00127 -0.00122 0.88270 D76 -2.79887 0.00159 0.00000 -0.00426 -0.00449 -2.80336 D77 0.24471 0.00287 0.00000 -0.00058 -0.00078 0.24393 D78 0.17398 0.00537 0.00000 0.01051 0.01019 0.18416 D79 -3.06563 0.00665 0.00000 0.01420 0.01389 -3.05174 D80 2.79082 -0.00362 0.00000 0.01475 0.01494 2.80576 D81 -0.22094 -0.00343 0.00000 0.01021 0.01037 -0.21056 D82 -0.18213 -0.00718 0.00000 0.00010 0.00038 -0.18175 D83 3.08930 -0.00699 0.00000 -0.00444 -0.00419 3.08512 D84 0.45227 0.01719 0.00000 0.04340 0.04296 0.49523 D85 3.09278 0.01072 0.00000 0.03548 0.03549 3.12826 D86 -2.59181 0.01604 0.00000 0.03991 0.03944 -2.55237 D87 0.04869 0.00957 0.00000 0.03199 0.03197 0.08066 D88 -0.41091 -0.01973 0.00000 -0.06505 -0.06468 -0.47559 D89 -3.13677 -0.01138 0.00000 -0.06029 -0.06032 3.08610 D90 2.59843 -0.01937 0.00000 -0.05994 -0.05956 2.53887 D91 -0.12743 -0.01102 0.00000 -0.05518 -0.05520 -0.18263 D92 3.09033 -0.01572 0.00000 -0.02824 -0.02844 3.06189 D93 -0.94233 -0.03153 0.00000 -0.09623 -0.09511 -1.03744 D94 0.42824 -0.00612 0.00000 -0.01725 -0.01777 0.41047 D95 2.67877 -0.02194 0.00000 -0.08525 -0.08445 2.59432 D96 -3.01346 0.01282 0.00000 0.04100 0.04080 -2.97266 D97 0.92845 0.03315 0.00000 0.10726 0.10615 1.03460 D98 -0.29163 0.00438 0.00000 0.03739 0.03766 -0.25396 D99 -2.63291 0.02471 0.00000 0.10365 0.10302 -2.52989 Item Value Threshold Converged? Maximum Force 0.095632 0.000450 NO RMS Force 0.013699 0.000300 NO Maximum Displacement 0.247338 0.001800 NO RMS Displacement 0.031677 0.001200 NO Predicted change in Energy=-3.929631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:16:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.810396 0.194760 0.900743 2 1 0 -2.994490 0.434866 1.982074 3 1 0 -3.636073 -0.489695 0.568509 4 6 0 -2.879423 1.480582 0.075699 5 1 0 -3.034427 1.212014 -1.002336 6 1 0 -3.793664 2.037327 0.412618 7 6 0 -1.671789 2.394525 0.204277 8 1 0 -1.176718 2.206792 1.194308 9 1 0 -2.025433 3.459569 0.215966 10 6 0 -0.668122 2.226608 -0.926518 11 1 0 -0.846730 3.013420 -1.704930 12 1 0 -0.836669 1.233680 -1.424966 13 6 0 0.772038 2.302432 -0.452424 14 1 0 1.071019 3.377121 -0.340464 15 1 0 0.846877 1.837141 0.567693 16 6 0 1.740814 1.602537 -1.393683 17 1 0 1.189707 0.881752 -2.054952 18 1 0 2.202442 2.371717 -2.067968 19 6 0 2.853326 0.860022 -0.671274 20 1 0 3.805719 0.986303 -1.251147 21 1 0 3.018918 1.318820 0.338871 22 6 0 2.619480 -0.642792 -0.498550 23 1 0 2.772702 -1.153703 -1.486630 24 1 0 3.399633 -1.041827 0.203421 25 6 0 1.265750 -0.922546 0.020998 26 6 0 0.201177 -1.362684 -0.862542 27 6 0 0.901108 -0.580636 1.387299 28 6 0 -1.185352 -1.234335 -0.457204 29 1 0 0.434630 -1.704508 -1.854576 30 6 0 -0.562727 -0.480068 1.699766 31 1 0 1.654381 -0.298840 2.098860 32 6 0 -1.478931 -0.097997 0.503236 33 1 0 -1.980827 -1.546430 -1.110152 34 1 0 -0.877974 -0.280411 2.708017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122861 0.000000 3 H 1.122765 1.806823 0.000000 4 C 1.529314 2.177390 2.167342 0.000000 5 H 2.169495 3.084195 2.392769 1.121747 0.000000 6 H 2.144793 2.381125 2.536726 1.122192 1.805458 7 C 2.573025 2.958102 3.508533 1.519936 2.170491 8 H 2.608325 2.657930 3.702850 2.162838 3.043996 9 H 3.426961 3.634149 4.279618 2.159945 2.748424 10 C 3.472266 4.133066 4.292103 2.539852 2.575762 11 H 4.311654 4.985561 5.022029 3.106779 2.919712 12 H 3.222403 4.111231 3.844558 2.546724 2.238130 13 C 4.371176 4.858119 5.316928 3.779884 3.997574 14 H 5.170435 5.529866 6.159157 4.401823 4.688332 15 H 4.022932 4.327002 5.050842 3.775513 4.233237 16 C 5.287697 5.931466 6.094140 4.849798 4.807139 17 H 5.020848 5.831363 5.661411 4.632072 4.365820 18 H 6.219400 6.867484 7.016192 5.587019 5.468572 19 C 5.915366 6.435679 6.743226 5.814420 5.907549 20 H 7.002153 7.549877 7.801922 6.833444 6.848390 21 H 5.963230 6.296234 6.900172 5.906424 6.201067 22 C 5.669485 6.231492 6.347755 5.922534 5.971664 23 H 6.220040 6.914909 6.762907 6.428597 6.289190 24 H 6.370233 6.799193 7.066774 6.767969 6.923205 25 C 4.317093 4.882420 4.951262 4.791709 4.908674 26 C 3.821568 4.640615 4.187423 4.295877 4.137360 27 C 3.822727 4.069482 4.611367 4.501259 4.940889 28 C 2.554819 3.465442 2.759096 3.244170 3.114622 29 H 4.661459 5.572761 4.890576 4.985350 4.611591 30 C 2.479082 2.613479 3.274950 3.442212 4.034080 31 H 4.649017 4.707862 5.510654 5.273984 5.821084 32 C 1.420041 2.183534 2.193388 2.153155 2.530305 33 H 2.786328 3.809843 2.583491 3.372909 2.954777 34 H 2.688173 2.349096 3.496914 3.746463 4.543604 6 7 8 9 10 6 H 0.000000 7 C 2.161793 0.000000 8 H 2.736451 1.122720 0.000000 9 H 2.277736 1.122283 1.801921 0.000000 10 C 3.405602 1.521263 2.181046 2.160499 0.000000 11 H 3.757816 2.169983 3.027395 2.297441 1.121115 12 H 3.573007 2.167815 2.814814 3.010050 1.123729 13 C 4.654483 2.532198 2.553140 3.100252 1.518083 14 H 5.101698 2.963989 2.962687 3.147130 2.166045 15 H 4.647444 2.605076 2.150400 3.317551 2.163231 16 C 5.837996 3.850529 3.946493 4.497127 2.531931 17 H 5.679634 3.947246 4.232421 4.705245 2.556077 18 H 6.497569 4.491468 4.699826 4.926937 3.092588 19 C 6.836910 4.857772 4.640629 5.598851 3.785935 20 H 7.850056 5.839900 5.682827 6.501677 4.653922 21 H 6.850763 4.814352 4.373057 5.481185 4.002443 22 C 7.010112 5.304172 5.039545 6.238198 4.384625 23 H 7.543672 5.933177 5.837660 6.870460 4.855873 24 H 7.827418 6.125996 5.698979 7.049401 5.339106 25 C 5.874681 4.434601 4.139452 5.483870 3.815078 26 C 5.398598 4.331596 4.344006 5.419880 3.693616 27 C 5.463023 4.107423 3.482005 5.124443 3.961925 28 C 4.273600 3.720592 3.816925 4.815768 3.530710 29 H 6.084404 5.047569 5.214442 6.083317 4.187008 30 C 4.293365 3.424879 2.802087 4.456671 3.772874 31 H 6.162977 4.680498 3.887355 5.586766 4.574366 32 C 3.150525 2.517784 2.425070 3.610742 2.846998 33 H 4.295174 4.165855 4.477030 5.178860 3.999091 34 H 4.375158 3.748884 2.926899 4.638364 4.420297 11 12 13 14 15 11 H 0.000000 12 H 1.801653 0.000000 13 C 2.166723 2.162408 0.000000 14 H 2.381556 3.067533 1.121107 0.000000 15 H 3.068673 2.677533 1.123715 1.801812 0.000000 16 C 2.963587 2.603930 1.521297 2.169572 2.168215 17 H 2.968770 2.151031 2.181942 3.029921 2.812217 18 H 3.137042 3.308289 2.158897 2.296786 3.011651 19 C 4.404087 3.784671 2.541692 3.101909 2.552575 20 H 5.095135 4.652223 3.401966 3.744855 3.575871 21 H 4.689566 4.240745 2.577228 2.914174 2.244722 22 C 5.180526 4.040342 3.476997 4.310734 3.229406 23 H 5.523845 4.327929 4.125180 4.973710 4.107822 24 H 6.174012 5.076990 4.303307 5.024475 3.864934 25 C 4.788865 3.340702 3.296720 4.319226 2.844329 26 C 4.577993 2.852114 3.731910 4.847159 3.563900 27 C 5.053124 3.771001 3.422472 4.321791 2.553496 28 C 4.440147 2.673806 4.042291 5.135208 3.822870 29 H 4.891127 3.230127 4.258573 5.340457 4.310524 30 C 4.886418 3.574344 3.762423 4.659354 2.939053 31 H 5.629871 4.579444 3.748892 4.450090 2.749355 32 C 3.867375 2.429780 3.426691 4.392098 3.026268 33 H 4.736261 3.022783 4.777511 5.843589 4.718011 34 H 5.506759 4.401787 4.402500 5.144837 3.469888 16 17 18 19 20 16 C 0.000000 17 H 1.122732 0.000000 18 H 1.122229 1.801609 0.000000 19 C 1.520160 2.163946 2.158617 0.000000 20 H 2.159605 2.738713 2.270917 1.122164 0.000000 21 H 2.171586 3.044245 2.751018 1.121744 1.804933 22 C 2.571930 2.605931 3.424071 1.530676 2.151166 23 H 2.944537 2.640444 3.618250 2.174027 2.387928 24 H 3.506434 3.699213 4.271388 2.163463 2.528633 25 C 2.933096 2.751516 4.011650 2.485395 3.422499 26 C 3.383065 2.727000 4.404982 3.465675 4.319893 27 C 3.633897 3.751128 4.727444 3.181882 4.225335 28 C 4.181780 3.559709 5.203395 4.554457 5.520178 29 H 3.585399 2.701673 4.448180 3.718482 4.355322 30 C 4.383260 4.361593 5.474912 4.368878 5.471878 31 H 3.977507 4.343256 4.979428 3.233276 4.183586 32 C 4.105712 3.824378 5.124752 4.589741 5.672838 33 H 4.883338 4.103779 5.811112 5.417810 6.318127 34 H 5.217996 5.320883 6.271585 5.161666 6.262310 21 22 23 24 25 21 H 0.000000 22 C 2.169965 0.000000 23 H 3.083253 1.122858 0.000000 24 H 2.394983 1.122778 1.806054 0.000000 25 C 2.863279 1.476745 2.144127 2.144986 0.000000 26 C 4.071059 2.549298 2.654412 3.386642 1.451784 27 C 3.031872 2.552076 3.477174 2.803014 1.454870 28 C 4.982792 3.850763 4.090527 4.636332 2.516702 29 H 4.542055 2.782016 2.430093 3.669569 2.195450 30 C 4.232755 3.871112 4.661759 4.272577 2.521384 31 H 2.752516 2.792178 3.851905 2.681534 2.203987 32 C 4.718584 4.254098 4.811494 4.978061 2.906150 33 H 5.941950 4.727943 4.784560 5.561425 3.494137 34 H 4.832821 4.758736 5.628956 5.015045 3.496850 26 27 28 29 30 26 C 0.000000 27 C 2.482597 0.000000 28 C 1.450253 2.860565 0.000000 29 H 1.074930 3.462722 2.190446 0.000000 30 C 2.815667 1.500188 2.368355 3.889386 0.000000 31 H 3.466045 1.073847 3.933536 4.369594 2.260019 32 C 2.507498 2.584395 1.516542 3.435386 1.554700 33 H 2.203682 3.933900 1.075418 2.532507 3.323217 34 H 3.883912 2.235971 3.320102 4.956635 1.075087 31 32 33 34 31 H 0.000000 32 C 3.521931 0.000000 33 H 5.006893 2.225506 0.000000 34 H 2.604657 2.292483 4.171031 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): 1.0563538 0.6341061 0.4845878 Leave Link 202 at Fri May 8 11:16:33 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 11:16:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 440.396394772 ECS= 5.428890512 EG= 0.624634156 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 446.449919440 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 522.4579486835 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:16:33 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 11:16:33 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 11:16:33 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 11:16:34 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= 0.131441048475494 DIIS: error= 4.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.131441048475494 IErMin= 1 ErrMin= 4.87D-03 ErrMax= 4.87D-03 EMaxC= 1.00D-01 BMatC= 9.11D-04 BMatP= 9.11D-04 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.87D-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=8.49D-04 MaxDP=1.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.127702535712047 Delta-E= -0.003738512763 Rises=F Damp=F DIIS: error= 2.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.127702535712047 IErMin= 2 ErrMin= 2.43D-03 ErrMax= 2.43D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 9.11D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: -0.572D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.558D+00 0.156D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.52D-04 MaxDP=9.78D-03 DE=-3.74D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.126644019687888 Delta-E= -0.001058516024 Rises=F Damp=F DIIS: error= 5.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.126644019687888 IErMin= 3 ErrMin= 5.95D-04 ErrMax= 5.95D-04 EMaxC= 1.00D-01 BMatC= 9.54D-06 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.95D-03 Coeff-Com: 0.250D+00-0.861D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.248D+00-0.856D+00 0.161D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=2.86D-03 DE=-1.06D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.126566032620190 Delta-E= -0.000077987068 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.126566032620190 IErMin= 4 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 9.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-01 0.273D+00-0.598D+00 0.140D+01 Coeff: -0.761D-01 0.273D+00-0.598D+00 0.140D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=6.76D-04 DE=-7.80D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.126563443483178 Delta-E= -0.000002589137 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.126563443483178 IErMin= 5 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-02-0.368D-01 0.972D-01-0.519D+00 0.145D+01 Coeff: 0.986D-02-0.368D-01 0.972D-01-0.519D+00 0.145D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=3.46D-04 DE=-2.59D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.126562938702932 Delta-E= -0.000000504780 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.126562938702932 IErMin= 6 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 9.81D-09 BMatP= 4.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-02-0.286D-01 0.567D-01-0.303D-01-0.537D+00 0.153D+01 Coeff: 0.806D-02-0.286D-01 0.567D-01-0.303D-01-0.537D+00 0.153D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=2.04D-04 DE=-5.05D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.126562799792168 Delta-E= -0.000000138911 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.126562799792168 IErMin= 7 ErrMin= 6.26D-06 ErrMax= 6.26D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 9.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-02 0.156D-01-0.331D-01 0.737D-01 0.214D-01-0.686D+00 Coeff-Com: 0.161D+01 Coeff: -0.439D-02 0.156D-01-0.331D-01 0.737D-01 0.214D-01-0.686D+00 Coeff: 0.161D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=9.04D-05 DE=-1.39D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.126562765879726 Delta-E= -0.000000033912 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.126562765879726 IErMin= 8 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 4.47D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.592D-02 0.125D-01-0.317D-01 0.370D-01 0.152D+00 Coeff-Com: -0.811D+00 0.165D+01 Coeff: 0.167D-02-0.592D-02 0.125D-01-0.317D-01 0.370D-01 0.152D+00 Coeff: -0.811D+00 0.165D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=4.92D-05 DE=-3.39D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.126562758069667 Delta-E= -0.000000007810 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.126562758069667 IErMin= 9 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 4.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-03 0.135D-02-0.276D-02 0.517D-02-0.375D-02-0.125D-01 Coeff-Com: 0.123D+00-0.721D+00 0.161D+01 Coeff: -0.381D-03 0.135D-02-0.276D-02 0.517D-02-0.375D-02-0.125D-01 Coeff: 0.123D+00-0.721D+00 0.161D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.71D-05 DE=-7.81D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.126562756073554 Delta-E= -0.000000001996 Rises=F Damp=F DIIS: error= 6.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.126562756073554 IErMin=10 ErrMin= 6.86D-07 ErrMax= 6.86D-07 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.935D-05-0.529D-04 0.100D-03 0.120D-02-0.770D-02 0.124D-01 Coeff-Com: 0.177D-01 0.197D-01-0.624D+00 0.158D+01 Coeff: 0.935D-05-0.529D-04 0.100D-03 0.120D-02-0.770D-02 0.124D-01 Coeff: 0.177D-01 0.197D-01-0.624D+00 0.158D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=1.33D-05 DE=-2.00D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.126562755640975 Delta-E= -0.000000000433 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.126562755640975 IErMin=11 ErrMin= 2.30D-07 ErrMax= 2.30D-07 EMaxC= 1.00D-01 BMatC= 4.90D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-04 0.262D-03-0.574D-03 0.144D-02-0.218D-02-0.303D-02 Coeff-Com: 0.148D-01-0.446D-02 0.129D-01-0.412D+00 0.139D+01 Coeff: -0.725D-04 0.262D-03-0.574D-03 0.144D-02-0.218D-02-0.303D-02 Coeff: 0.148D-01-0.446D-02 0.129D-01-0.412D+00 0.139D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=4.46D-06 DE=-4.33D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.126562755585724 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 5.70D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.126562755585724 IErMin=12 ErrMin= 5.70D-08 ErrMax= 5.70D-08 EMaxC= 1.00D-01 BMatC= 5.42D-13 BMatP= 4.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-04-0.810D-04 0.169D-03-0.311D-03-0.707D-04 0.215D-02 Coeff-Com: -0.728D-02 0.141D-01-0.841D-02 0.201D-01-0.355D+00 0.133D+01 Coeff: 0.226D-04-0.810D-04 0.169D-03-0.311D-03-0.707D-04 0.215D-02 Coeff: -0.728D-02 0.141D-01-0.841D-02 0.201D-01-0.355D+00 0.133D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.94D-08 MaxDP=1.15D-06 DE=-5.53D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.126562755582427 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.126562755582427 IErMin=13 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 4.50D-14 BMatP= 5.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-05 0.202D-04-0.413D-04 0.853D-04-0.574D-04-0.323D-03 Coeff-Com: 0.119D-02-0.181D-02 0.271D-02-0.490D-02 0.561D-01-0.401D+00 Coeff-Com: 0.135D+01 Coeff: -0.576D-05 0.202D-04-0.413D-04 0.853D-04-0.574D-04-0.323D-03 Coeff: 0.119D-02-0.181D-02 0.271D-02-0.490D-02 0.561D-01-0.401D+00 Coeff: 0.135D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.87D-07 DE=-3.30D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.126562755579812 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.51D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.126562755579812 IErMin=14 ErrMin= 5.51D-09 ErrMax= 5.51D-09 EMaxC= 1.00D-01 BMatC= 3.46D-15 BMatP= 4.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-06-0.145D-05 0.242D-05-0.407D-05-0.110D-05 0.717D-04 Coeff-Com: -0.289D-03 0.282D-03 0.128D-03 0.261D-03-0.128D-01 0.952D-01 Coeff-Com: -0.500D+00 0.142D+01 Coeff: 0.468D-06-0.145D-05 0.242D-05-0.407D-05-0.110D-05 0.717D-04 Coeff: -0.289D-03 0.282D-03 0.128D-03 0.261D-03-0.128D-01 0.952D-01 Coeff: -0.500D+00 0.142D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.88D-09 MaxDP=5.32D-08 DE=-2.61D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.88D-09 MaxDP=5.32D-08 DE=-2.61D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.126562755580 A.U. after 15 cycles Convg = 0.3883D-08 -V/T = 1.0010 KE=-1.238613331974D+02 PE=-8.700006127255D+02 EE= 4.715305599950D+02 Leave Link 502 at Fri May 8 11:16:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:16:34 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 11:16:34 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.9400721156 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:16:34 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 2.554D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:16:35 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 11:16:35 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= -230.927939110114 Leave Link 401 at Fri May 8 11:16:35 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 11:16:37 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000657 CU -0.000812 UV -0.000991 TOTAL -230.547543 ITN= 1 MaxIt= 64 E= -230.5450825775 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5484402695 DE=-3.36D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5492427284 DE=-8.02D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5494840649 DE=-2.41D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5495961058 DE=-1.12D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5496476650 DE=-5.16D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5496770696 DE=-2.94D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5496926880 DE=-1.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5497018694 DE=-9.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5497070377 DE=-5.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5497100846 DE=-3.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5497118400 DE=-1.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5497128715 DE=-1.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5497134698 DE=-5.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5497138190 DE=-3.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5497140209 DE=-2.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5497141373 DE=-1.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5497142038 DE=-6.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5497142413 DE=-3.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5497142621 DE=-2.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5497142733 DE=-1.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5497142792 DE=-5.88D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6577636930 ( 1) 0.8768466 ( 3)-0.2367785 ( 31)-0.1949617 ( 13)-0.1824542 ( 64) 0.1387267 ( 17) 0.1380862 ( 36) 0.1221951 ( 2) 0.0791107 ( 101)-0.0694463 ( 67) 0.0601471 ( 9)-0.0490275 ( 78)-0.0479371 ( 105)-0.0468515 ( 42)-0.0450202 ( 69)-0.0414616 ( 73) 0.0412604 ( 60)-0.0398184 ( 43)-0.0393393 ( 142)-0.0389374 ( 62)-0.0357445 ( 41) 0.0356670 ( 6) 0.0330157 ( 29)-0.0296481 ( 20) 0.0293448 ( 40)-0.0286004 ( 171) 0.0276355 ( 135) 0.0274958 ( 11)-0.0265399 ( 160) 0.0253556 ( 57)-0.0233462 ( 14)-0.0232157 ( 30)-0.0223586 ( 84) 0.0214256 ( 10)-0.0202932 ( 12)-0.0186561 ( 88) 0.0180908 ( 7)-0.0179776 ( 116) 0.0179732 ( 50)-0.0178111 ( 145) 0.0174271 ( 53)-0.0171948 ( 22)-0.0171816 ( 8) 0.0165108 ( 52) 0.0160411 ( 48)-0.0159149 ( 93) 0.0157427 ( 23) 0.0156379 ( 163)-0.0151529 ( 51)-0.0147186 ( 4)-0.0143848 ( ( 2) EIGENVALUE -230.5497142821 ( 4) 0.7060176 ( 5)-0.4210156 ( 6)-0.2159689 ( 7)-0.1745044 ( 24) 0.1744067 ( 21)-0.1659277 ( 20) 0.1300672 ( 19)-0.1254016 ( 49)-0.1239487 ( 45) 0.1164166 ( 47)-0.1073049 ( 22) 0.0998610 ( 25) 0.0922007 ( 16) 0.0814565 ( 76) 0.0788134 ( 52)-0.0731512 ( 99)-0.0730640 ( 70)-0.0703418 ( 71)-0.0678614 ( 61)-0.0637504 ( 106) 0.0602311 ( 37) 0.0570070 ( 112) 0.0561232 ( 113) 0.0541431 ( 44) 0.0520602 ( 2) 0.0492832 ( 18) 0.0465884 ( 56) 0.0443716 ( 9) 0.0441557 ( 39)-0.0431058 ( 137)-0.0422459 ( 13) 0.0405999 ( 103) 0.0389886 ( 72)-0.0384958 ( 26) 0.0378344 ( 35)-0.0366508 ( 154)-0.0365545 ( 108)-0.0359597 ( 58) 0.0336382 ( 150) 0.0333592 ( 31)-0.0301952 ( 124) 0.0295013 ( 118)-0.0280282 ( 166)-0.0275560 ( 125)-0.0275227 ( 75)-0.0262398 ( 74) 0.0260954 ( 123)-0.0255092 ( 77) 0.0244539 ( 11) 0.0244348 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184495D+01 2 -0.131666D-02 0.122407D+01 3 -0.111212D-01 0.193989D-01 0.154427D+01 4 -0.435544D-01 -0.337501D-01 -0.151373D+00 0.823989D+00 5 0.641945D-02 -0.103994D+00 -0.165865D-02 0.987164D-02 0.415459D+00 6 -0.916114D-02 -0.617035D-03 0.551273D-01 -0.230552D-01 0.393413D-02 6 6 0.147264D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192626D+01 2 0.131678D-02 0.181363D+01 3 0.111211D-01 -0.193988D-01 0.178018D+01 4 0.435545D-01 0.337501D-01 0.151372D+00 0.221473D+00 5 -0.641947D-02 0.103994D+00 0.165862D-02 -0.987159D-02 0.184127D+00 6 0.916119D-02 0.617031D-03 -0.551273D-01 0.230550D-01 -0.393420D-02 6 6 0.743310D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.188560D+01 2 0.608944D-07 0.151885D+01 3 -0.807328D-07 0.513382D-07 0.166222D+01 4 0.316274D-07 0.352541D-07 -0.243005D-07 0.522731D+00 5 -0.966671D-08 -0.106899D-06 -0.137813D-07 0.219746D-07 0.299793D+00 6 0.255768D-07 -0.200146D-08 0.114542D-07 -0.717969D-07 -0.382054D-07 6 6 0.110798D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:19:20 2009, MaxMem= 157286400 cpu: 159.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:19:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:19:21 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.1080494 Derivative Coupling 0.0005374513 -0.0003160134 0.0018917283 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004168299 0.0004239013 0.0013966881 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0208235275 0.0237775408 0.0678170460 -0.0786986324 -0.0041460624 -0.0175733886 0.0552066094 -0.0206143437 -0.0517658489 0.0585692358 -0.0296029189 -0.0457581235 0.0006320678 -0.0074810238 0.0024727509 -0.0732528063 0.0044321897 -0.0180484316 -0.0007916187 0.0073779616 -0.0023439361 0.0156046642 0.0251806173 0.0590443807 -0.0003653636 0.0003446186 0.0016516244 0.0013180351 0.0006235329 0.0012155102 Unscaled Gradient Difference -0.0006274043 0.0022326741 -0.0005140018 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009478516 -0.0012017004 0.0001990618 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0157290099 0.0058113980 0.0110266383 -0.0205990936 0.0005209438 0.0116959157 -0.0209038081 -0.0044417977 -0.0082668084 0.0230727170 0.0338030552 -0.0135164499 -0.0002078438 -0.0046648651 0.0015951063 0.0170878699 0.0276401109 -0.0226620233 -0.0000828731 -0.0047057935 0.0019698236 0.0133128445 -0.0728430161 0.0249363817 0.0009908375 0.0071391147 -0.0065657561 0.0027379121 0.0107098760 0.0001021121 Gradient of iOther State 0.0432214425 -0.0113003202 -0.0023352749 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0060640961 0.0086149417 -0.0005725515 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0531095070 -0.0074953065 -0.0204716069 0.0033735271 -0.0100697065 -0.0312589441 0.0509616107 0.0085362078 0.0355941430 -0.0182812474 -0.0799016375 0.0135185808 -0.0001839259 0.0075942495 -0.0028935395 -0.0366550930 -0.0600235783 0.0592675984 0.0019937200 0.0077051913 -0.0046339904 -0.0848278119 0.1443888046 -0.0533150988 -0.0039226499 0.0000557123 0.0077043060 -0.0027249830 -0.0081045582 -0.0006036221 Gradient of iVec State. 0.0425940382 -0.0090676461 -0.0028492767 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0051162444 0.0074132413 -0.0003734898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0373804972 -0.0016839084 -0.0094449686 -0.0172255665 -0.0095487627 -0.0195630283 0.0300578026 0.0040944102 0.0273273345 0.0047914696 -0.0460985823 0.0000021310 -0.0003917697 0.0029293844 -0.0012984332 -0.0195672232 -0.0323834674 0.0366055750 0.0019108469 0.0029993978 -0.0026641668 -0.0715149674 0.0715457885 -0.0283787171 -0.0029318124 0.0071948270 0.0011385499 0.0000129291 0.0026053178 -0.0005015100 The angle between DerCp and UGrDif has cos= 0.072 and it is: 1.499 rad or : 85.86 degrees. The length**2 of DerCp is:0.0349 and GrDif is:0.0113 But the length of DerCp is:0.1868 and GrDif is:0.1063 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1868) and UGrDif(L=0.1063) is 85.86 degs Angle of Force (L=0.1482) and UGrDif(L=0.1063) is 138.82 degs Angle of Force (L=0.1482) and DerCp (L=0.1868) is 83.13 degs Projected Gradient of iVec State. 0.0418499819 -0.0066412861 -0.0036601472 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0041625843 0.0060720907 -0.0003547775 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0177076844 0.0012197782 -0.0070839545 -0.0282923419 -0.0084178245 -0.0046447815 0.0000941754 0.0022135389 0.0256852055 0.0212896992 -0.0059209567 -0.0080752233 -0.0007012272 -0.0010110226 0.0000607840 0.0088272167 -0.0035028653 0.0149256635 0.0019322032 -0.0030455181 -0.0002370417 -0.0594728187 -0.0096788182 -0.0099576329 -0.0018237966 0.0147653228 -0.0060969679 0.0027518080 0.0139475610 -0.0005611265 Projected Ivec Gradient: RMS= 0.00932 MAX= 0.05947 Leave Link 1003 at Fri May 8 11:20:14 2009, MaxMem= 157286400 cpu: 53.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.071545789 RMS 0.014676183 Leave Link 716 at Fri May 8 11:20:14 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 11:20:15 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.942355210 ECS= 2.013400164 EG= 0.221703300 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.177458674 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 117.4618805086 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:20:21 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 11:20:21 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 11:20:21 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 11:20:22 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= 0.172870443342617 DIIS: error= 5.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.172870443342617 IErMin= 1 ErrMin= 5.01D-03 ErrMax= 5.01D-03 EMaxC= 1.00D-01 BMatC= 8.58D-04 BMatP= 8.58D-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=2.11D-03 MaxDP=1.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.169271916907746 Delta-E= -0.003598526435 Rises=F Damp=F DIIS: error= 2.47D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.169271916907746 IErMin= 2 ErrMin= 2.47D-03 ErrMax= 2.47D-03 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 8.58D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: -0.598D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.584D+00 0.158D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=1.03D-02 DE=-3.60D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.168220501701242 Delta-E= -0.001051415207 Rises=F Damp=F DIIS: error= 5.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.168220501701242 IErMin= 3 ErrMin= 5.68D-04 ErrMax= 5.68D-04 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 Coeff-Com: 0.275D+00-0.904D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D+00-0.899D+00 0.163D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=5.26D-04 MaxDP=2.84D-03 DE=-1.05D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.168151924363798 Delta-E= -0.000068577337 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.168151924363798 IErMin= 4 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 8.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D+00 0.453D+00-0.876D+00 0.156D+01 Coeff: -0.135D+00 0.453D+00-0.876D+00 0.156D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=7.37D-05 MaxDP=4.77D-04 DE=-6.86D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.168150317884184 Delta-E= -0.000001606480 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.168150317884184 IErMin= 5 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-01-0.136D+00 0.272D+00-0.685D+00 0.151D+01 Coeff: 0.403D-01-0.136D+00 0.272D+00-0.685D+00 0.151D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=2.27D-04 DE=-1.61D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.168150059423709 Delta-E= -0.000000258460 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.168150059423709 IErMin= 6 ErrMin= 9.71D-06 ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.587D-02-0.156D-01 0.139D+00-0.871D+00 0.174D+01 Coeff: -0.164D-02 0.587D-02-0.156D-01 0.139D+00-0.871D+00 0.174D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=1.41D-04 DE=-2.58D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.168149978642916 Delta-E= -0.000000080781 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.168149978642916 IErMin= 7 ErrMin= 4.84D-06 ErrMax= 4.84D-06 EMaxC= 1.00D-01 BMatC= 9.80D-10 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.187D-01-0.345D-01 0.127D-01 0.370D+00-0.126D+01 Coeff-Com: 0.190D+01 Coeff: -0.563D-02 0.187D-01-0.345D-01 0.127D-01 0.370D+00-0.126D+01 Coeff: 0.190D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=8.67D-05 DE=-8.08D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.168149958812336 Delta-E= -0.000000019831 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.168149958812336 IErMin= 8 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 9.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-02-0.162D-01 0.306D-01-0.342D-01-0.135D+00 0.653D+00 Coeff-Com: -0.147D+01 0.197D+01 Coeff: 0.486D-02-0.162D-01 0.306D-01-0.342D-01-0.135D+00 0.653D+00 Coeff: -0.147D+01 0.197D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=4.40D-05 DE=-1.98D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.168149954938727 Delta-E= -0.000000003874 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.168149954938727 IErMin= 9 ErrMin= 6.04D-07 ErrMax= 6.04D-07 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.598D-02-0.112D-01 0.141D-01 0.336D-01-0.198D+00 Coeff-Com: 0.555D+00-0.111D+01 0.172D+01 Coeff: -0.180D-02 0.598D-02-0.112D-01 0.141D-01 0.336D-01-0.198D+00 Coeff: 0.555D+00-0.111D+01 0.172D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.28D-05 DE=-3.87D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.168149954529625 Delta-E= -0.000000000409 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.168149954529625 IErMin=10 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 2.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-03-0.252D-02 0.470D-02-0.540D-02-0.176D-01 0.878D-01 Coeff-Com: -0.230D+00 0.463D+00-0.946D+00 0.164D+01 Coeff: 0.765D-03-0.252D-02 0.470D-02-0.540D-02-0.176D-01 0.878D-01 Coeff: -0.230D+00 0.463D+00-0.946D+00 0.164D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=3.29D-06 DE=-4.09D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.168149954496471 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.168149954496471 IErMin=11 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 2.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-03 0.918D-03-0.172D-02 0.202D-02 0.637D-02-0.321D-01 Coeff-Com: 0.834D-01-0.164D+00 0.342D+00-0.783D+00 0.155D+01 Coeff: -0.277D-03 0.918D-03-0.172D-02 0.202D-02 0.637D-02-0.321D-01 Coeff: 0.834D-01-0.164D+00 0.342D+00-0.783D+00 0.155D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=9.89D-08 MaxDP=5.99D-07 DE=-3.32D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.168149954495149 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.168149954495149 IErMin=12 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 6.32D-15 BMatP= 1.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-04-0.255D-03 0.477D-03-0.543D-03-0.190D-02 0.916D-02 Coeff-Com: -0.232D-01 0.450D-01-0.955D-01 0.235D+00-0.598D+00 0.143D+01 Coeff: 0.770D-04-0.255D-03 0.477D-03-0.543D-03-0.190D-02 0.916D-02 Coeff: -0.232D-01 0.450D-01-0.955D-01 0.235D+00-0.598D+00 0.143D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=8.10D-08 DE=-1.32D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.168149954494879 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.74D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.168149954494879 IErMin=13 ErrMin= 3.74D-09 ErrMax= 3.74D-09 EMaxC= 1.00D-01 BMatC= 4.32D-16 BMatP= 6.32D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-04 0.580D-04-0.109D-03 0.122D-03 0.439D-03-0.208D-02 Coeff-Com: 0.515D-02-0.100D-01 0.225D-01-0.585D-01 0.170D+00-0.625D+00 Coeff-Com: 0.150D+01 Coeff: -0.176D-04 0.580D-04-0.109D-03 0.122D-03 0.439D-03-0.208D-02 Coeff: 0.515D-02-0.100D-01 0.225D-01-0.585D-01 0.170D+00-0.625D+00 Coeff: 0.150D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=2.12D-08 DE=-2.70D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=3.53D-09 MaxDP=2.12D-08 DE=-2.70D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.168149954495 A.U. after 14 cycles Convg = 0.3526D-08 -V/T = 1.0034 KE=-4.925918800688D+01 PE=-1.652058429660D+02 EE= 9.717130041881D+01 Leave Link 502 at Fri May 8 11:20:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:20:22 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: 0.168149954495 ONIOM: gridpoint 2 method: high system: model energy: -230.549714282118 ONIOM: gridpoint 3 method: low system: real energy: 0.126562755580 ONIOM: extrapolated energy = -230.591301481034 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1871) and UGrDif(L=0.1057) is 85.76 degs Angle of Force (L=0.1381) and UGrDif(L=0.1057) is 141.39 degs Angle of Force (L=0.1381) and DerCp (L=0.1871) is 82.53 degs Conical Intersection: SCoef= 2.04361573 EDif= -0.10804941 (' Scaled Projected Gradient of iVec State. ') 0.0293791341 -0.0015504414 -0.0034001692 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0016307238 0.0026423124 0.0000329524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0146239184 0.0139242755 0.0151082004 -0.0697556356 -0.0073655058 0.0189353838 -0.0420644978 -0.0067250082 0.0090574534 0.0677500389 0.0622166013 -0.0352856490 -0.0011204557 -0.0104070689 0.0032737244 0.0433070089 0.0521945189 -0.0307316590 0.0017656790 -0.0125330669 0.0037339506 -0.0214482015 -0.1570780207 0.0389611187 0.0001731512 0.0291517862 -0.0193292172 0.0082684208 0.0355296176 -0.0003560894 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:20:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029379134 0.001550441 0.003400169 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.001630724 -0.002642312 -0.000032952 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.014623918 -0.013924275 -0.015108200 26 6 0.069755636 0.007365506 -0.018935384 27 6 0.042064498 0.006725008 -0.009057453 28 6 -0.067750039 -0.062216601 0.035285649 29 1 0.001120456 0.010407069 -0.003273724 30 6 -0.043307009 -0.052194519 0.030731659 31 1 -0.001765679 0.012533067 -0.003733951 32 6 0.021448202 0.157078021 -0.038961119 33 1 -0.000173151 -0.029151786 0.019329217 34 1 -0.008268421 -0.035529618 0.000356089 ------------------------------------------------------------------- Cartesian Forces: Max 0.157078021 RMS 0.022891167 Leave Link 716 at Fri May 8 11:20:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075753343 RMS 0.011734546 Search for a local minimum. Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- 0.00244 0.00450 0.00500 0.00603 0.00719 Eigenvalues --- 0.01087 0.01312 0.01603 0.01748 0.01885 Eigenvalues --- 0.01922 0.02103 0.02174 0.02429 0.02732 Eigenvalues --- 0.03085 0.03518 0.03551 0.03653 0.03786 Eigenvalues --- 0.04422 0.04670 0.04808 0.04890 0.04908 Eigenvalues --- 0.05025 0.05135 0.05591 0.06216 0.06635 Eigenvalues --- 0.06658 0.07150 0.08379 0.08414 0.08419 Eigenvalues --- 0.08483 0.08504 0.08710 0.08739 0.09119 Eigenvalues --- 0.09388 0.10136 0.11530 0.12268 0.12312 Eigenvalues --- 0.12334 0.12575 0.12614 0.13530 0.14377 Eigenvalues --- 0.15058 0.15872 0.15941 0.16954 0.20319 Eigenvalues --- 0.20565 0.21113 0.21848 0.21934 0.22675 Eigenvalues --- 0.23781 0.28474 0.29206 0.29339 0.29732 Eigenvalues --- 0.30064 0.30155 0.30306 0.31189 0.31190 Eigenvalues --- 0.31276 0.31276 0.31284 0.31285 0.31289 Eigenvalues --- 0.31289 0.31333 0.31339 0.31342 0.31345 Eigenvalues --- 0.31387 0.31387 0.31451 0.31452 0.31811 Eigenvalues --- 0.34856 0.36447 0.36486 0.36492 0.36498 Eigenvalues --- 0.36772 0.38866 0.43512 0.44349 0.45917 Eigenvalues --- 13.378101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 38.53 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.03178660 RMS(Int)= 0.00085648 Iteration 2 RMS(Cart)= 0.00122548 RMS(Int)= 0.00035222 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00035222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12190 0.00001 0.00000 0.00000 0.00000 2.12190 R2 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 R3 2.88998 -0.00009 0.00000 -0.00008 -0.00007 2.88992 R4 2.68349 0.02461 0.00000 0.01272 0.01297 2.69645 R5 2.11979 0.00000 0.00000 0.00000 0.00000 2.11980 R6 2.12064 0.00000 0.00000 0.00000 0.00000 2.12064 R7 2.87226 0.00187 0.00000 -0.00093 -0.00107 2.87119 R8 2.12163 -0.00001 0.00000 0.00000 0.00000 2.12163 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.87477 0.00408 0.00000 -0.00094 -0.00115 2.87362 R11 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 R12 2.12354 0.00001 0.00000 0.00000 0.00000 2.12354 R13 2.86876 0.00267 0.00000 -0.00104 -0.00123 2.86753 R14 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 R15 2.12351 -0.00001 0.00000 0.00000 0.00000 2.12351 R16 2.87483 0.00416 0.00000 -0.00088 -0.00110 2.87373 R17 2.12166 0.00001 0.00000 0.00000 0.00000 2.12166 R18 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 R19 2.87269 0.00227 0.00000 -0.00074 -0.00090 2.87179 R20 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 R21 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 R22 2.89256 0.00046 0.00000 0.00022 0.00021 2.89277 R23 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 R24 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 R25 2.79064 -0.00277 0.00000 0.00230 0.00253 2.79317 R26 2.74347 -0.01144 0.00000 0.02830 0.02883 2.77230 R27 2.74931 0.00503 0.00000 0.02990 0.03035 2.77965 R28 2.74058 0.07575 0.00000 0.04227 0.04246 2.78305 R29 2.03132 -0.00005 0.00000 -0.00066 -0.00066 2.03066 R30 2.83494 0.05459 0.00000 0.04425 0.04426 2.87920 R31 2.02928 -0.00042 0.00000 -0.00131 -0.00131 2.02797 R32 2.86585 0.04994 0.00000 0.04018 0.03986 2.90571 R33 2.03225 -0.00315 0.00000 -0.00040 -0.00040 2.03185 R34 2.93796 0.03385 0.00000 0.02631 0.02599 2.96395 R35 2.03162 -0.00383 0.00000 -0.00068 -0.00068 2.03094 A1 1.86999 -0.00026 0.00000 -0.00050 -0.00044 1.86955 A2 1.90958 0.00108 0.00000 -0.00013 -0.00025 1.90934 A3 2.05712 -0.00114 0.00000 -0.00061 -0.00066 2.05646 A4 1.89623 -0.00001 0.00000 -0.00176 -0.00191 1.89432 A5 2.07261 0.00192 0.00000 -0.00095 -0.00110 2.07151 A6 1.63548 -0.00162 0.00000 0.00440 0.00481 1.64029 A7 1.90012 0.00020 0.00000 -0.00001 -0.00006 1.90006 A8 1.86704 -0.00278 0.00000 -0.00053 -0.00050 1.86655 A9 2.00873 0.00422 0.00000 0.00118 0.00120 2.00992 A10 1.86998 0.00062 0.00000 -0.00020 -0.00020 1.86978 A11 1.91246 -0.00260 0.00000 -0.00011 -0.00007 1.91239 A12 1.90031 0.00015 0.00000 -0.00042 -0.00047 1.89983 A13 1.90118 -0.00039 0.00000 0.00049 0.00054 1.90171 A14 1.89774 -0.00146 0.00000 0.00022 0.00029 1.89804 A15 1.97680 0.00300 0.00000 -0.00154 -0.00174 1.97507 A16 1.86340 0.00047 0.00000 0.00022 0.00019 1.86359 A17 1.92420 0.00058 0.00000 0.00064 0.00066 1.92486 A18 1.89694 -0.00238 0.00000 0.00006 0.00016 1.89710 A19 1.91084 -0.00363 0.00000 0.00040 0.00055 1.91139 A20 1.90529 0.00006 0.00000 -0.00004 -0.00004 1.90525 A21 1.96952 0.00600 0.00000 -0.00073 -0.00098 1.96854 A22 1.86319 0.00091 0.00000 0.00005 0.00001 1.86320 A23 1.91019 -0.00236 0.00000 0.00032 0.00041 1.91060 A24 1.90175 -0.00123 0.00000 0.00005 0.00011 1.90186 A25 1.90928 -0.00194 0.00000 -0.00002 0.00005 1.90933 A26 1.90287 -0.00047 0.00000 0.00042 0.00044 1.90332 A27 1.96917 0.00402 0.00000 -0.00084 -0.00101 1.96816 A28 1.86346 0.00061 0.00000 0.00010 0.00008 1.86354 A29 1.91026 -0.00303 0.00000 0.00022 0.00034 1.91060 A30 1.90580 0.00064 0.00000 0.00017 0.00015 1.90595 A31 1.92537 -0.00021 0.00000 0.00106 0.00111 1.92647 A32 1.89481 -0.00299 0.00000 -0.00071 -0.00059 1.89422 A33 1.97875 0.00537 0.00000 -0.00072 -0.00101 1.97774 A34 1.86299 0.00082 0.00000 0.00003 -0.00001 1.86298 A35 1.90239 -0.00097 0.00000 0.00086 0.00092 1.90331 A36 1.89576 -0.00232 0.00000 -0.00051 -0.00040 1.89536 A37 1.89714 -0.00075 0.00000 -0.00152 -0.00153 1.89562 A38 1.91367 -0.00246 0.00000 0.00035 0.00038 1.91405 A39 2.00576 0.00547 0.00000 0.00255 0.00251 2.00827 A40 1.86923 0.00081 0.00000 -0.00046 -0.00047 1.86876 A41 1.87387 -0.00307 0.00000 -0.00158 -0.00153 1.87234 A42 1.89916 -0.00025 0.00000 0.00042 0.00039 1.89955 A43 1.90348 0.00064 0.00000 -0.00046 -0.00056 1.90292 A44 1.88949 -0.00054 0.00000 -0.00228 -0.00239 1.88710 A45 1.94522 -0.00018 0.00000 0.00602 0.00638 1.95160 A46 1.86883 -0.00002 0.00000 -0.00090 -0.00086 1.86797 A47 1.92675 -0.00075 0.00000 -0.00052 -0.00061 1.92614 A48 1.92802 0.00085 0.00000 -0.00216 -0.00229 1.92573 A49 2.11241 0.00767 0.00000 0.00736 0.00761 2.12003 A50 2.11255 0.00926 0.00000 0.00860 0.00883 2.12138 A51 2.04767 -0.01607 0.00000 -0.01420 -0.01476 2.03291 A52 2.09918 0.00883 0.00000 -0.00500 -0.00573 2.09345 A53 2.09302 -0.00479 0.00000 0.00117 0.00150 2.09452 A54 2.08716 -0.00371 0.00000 0.00434 0.00472 2.09188 A55 2.04420 0.01319 0.00000 -0.00458 -0.00561 2.03859 A56 2.10383 -0.00341 0.00000 0.00589 0.00637 2.11020 A57 2.12806 -0.00933 0.00000 -0.00072 -0.00019 2.12787 A58 2.01352 -0.01075 0.00000 -0.02480 -0.02596 1.98756 A59 2.10808 -0.00117 0.00000 0.00411 0.00479 2.11288 A60 2.04741 0.00739 0.00000 0.01733 0.01792 2.06534 A61 2.01663 -0.00728 0.00000 -0.02631 -0.02767 1.98896 A62 2.08738 0.00239 0.00000 0.01622 0.01705 2.10443 A63 2.09825 0.00115 0.00000 0.00917 0.00986 2.10810 A64 2.10978 0.00053 0.00000 -0.02008 -0.02044 2.08934 A65 1.96902 0.01546 0.00000 -0.00738 -0.00793 1.96109 A66 1.76113 -0.04186 0.00000 -0.04815 -0.05077 1.71036 D1 -2.81939 0.00053 0.00000 0.00216 0.00219 -2.81720 D2 -0.80412 -0.00009 0.00000 0.00164 0.00167 -0.80245 D3 1.30943 0.00077 0.00000 0.00146 0.00147 1.31089 D4 -0.78325 0.00082 0.00000 0.00049 0.00045 -0.78280 D5 1.23202 0.00019 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0.00000 -0.00091 -0.00098 0.61494 D43 -0.33486 -0.00102 0.00000 -0.00270 -0.00267 -0.33753 D44 1.70086 -0.00188 0.00000 -0.00248 -0.00241 1.69846 D45 -2.47394 -0.00344 0.00000 -0.00409 -0.00398 -2.47792 D46 -2.46508 0.00090 0.00000 -0.00226 -0.00229 -2.46738 D47 -0.42936 0.00004 0.00000 -0.00204 -0.00203 -0.43139 D48 1.67902 -0.00152 0.00000 -0.00365 -0.00360 1.67542 D49 1.78400 0.00151 0.00000 -0.00261 -0.00267 1.78133 D50 -2.46346 0.00065 0.00000 -0.00239 -0.00240 -2.46586 D51 -0.35508 -0.00090 0.00000 -0.00400 -0.00398 -0.35906 D52 -2.47105 0.00271 0.00000 0.00810 0.00804 -2.46301 D53 -0.43303 0.00188 0.00000 0.00688 0.00682 -0.42621 D54 1.71231 0.00359 0.00000 0.00956 0.00947 1.72178 D55 1.66038 -0.00003 0.00000 0.00661 0.00662 1.66700 D56 -2.58478 -0.00086 0.00000 0.00538 0.00540 -2.57938 D57 -0.43944 0.00085 0.00000 0.00806 0.00805 -0.43139 D58 -0.36320 0.00079 0.00000 0.00638 0.00636 -0.35685 D59 1.67482 -0.00004 0.00000 0.00515 0.00514 1.67996 D60 -2.46303 0.00166 0.00000 0.00784 0.00778 -2.45524 D61 1.29468 0.00035 0.00000 -0.00563 -0.00561 1.28907 D62 -2.96083 0.00038 0.00000 -0.00820 -0.00823 -2.96906 D63 -0.83699 0.00097 0.00000 -0.00861 -0.00866 -0.84565 D64 -0.81791 0.00003 0.00000 -0.00419 -0.00416 -0.82207 D65 1.20976 0.00006 0.00000 -0.00675 -0.00678 1.20298 D66 -2.94958 0.00065 0.00000 -0.00716 -0.00721 -2.95679 D67 -2.83541 0.00083 0.00000 -0.00303 -0.00301 -2.83842 D68 -0.80773 0.00086 0.00000 -0.00559 -0.00563 -0.81336 D69 1.31611 0.00145 0.00000 -0.00600 -0.00605 1.31005 D70 1.76315 0.00327 0.00000 0.01141 0.01144 1.77459 D71 -1.21864 -0.00174 0.00000 -0.00061 -0.00058 -1.21921 D72 -0.35504 0.00309 0.00000 0.00829 0.00825 -0.34679 D73 2.94636 -0.00192 0.00000 -0.00374 -0.00377 2.94259 D74 -2.41870 0.00304 0.00000 0.01107 0.01110 -2.40759 D75 0.88270 -0.00196 0.00000 -0.00095 -0.00091 0.88179 D76 -2.80336 -0.00055 0.00000 -0.00536 -0.00560 -2.80895 D77 0.24393 0.00338 0.00000 0.00115 0.00094 0.24487 D78 0.18416 0.00643 0.00000 0.00818 0.00781 0.19198 D79 -3.05174 0.01036 0.00000 0.01468 0.01435 -3.03739 D80 2.80576 -0.00057 0.00000 0.01373 0.01386 2.81962 D81 -0.21056 -0.00387 0.00000 0.00872 0.00884 -0.20172 D82 -0.18175 -0.00740 0.00000 0.00031 0.00055 -0.18120 D83 3.08512 -0.01070 0.00000 -0.00469 -0.00446 3.08065 D84 0.49523 0.02378 0.00000 0.04462 0.04417 0.53940 D85 3.12826 0.01648 0.00000 0.04229 0.04231 -3.11261 D86 -2.55237 0.01993 0.00000 0.03831 0.03782 -2.51455 D87 0.08066 0.01263 0.00000 0.03598 0.03596 0.11662 D88 -0.47559 -0.02651 0.00000 -0.06298 -0.06261 -0.53819 D89 3.08610 -0.01751 0.00000 -0.06259 -0.06264 3.02345 D90 2.53887 -0.02268 0.00000 -0.05740 -0.05704 2.48183 D91 -0.18263 -0.01368 0.00000 -0.05701 -0.05707 -0.23971 D92 3.06189 -0.01835 0.00000 -0.02778 -0.02801 3.03388 D93 -1.03744 -0.03361 0.00000 -0.09256 -0.09129 -1.12873 D94 0.41047 -0.00896 0.00000 -0.02209 -0.02268 0.38779 D95 2.59432 -0.02422 0.00000 -0.08686 -0.08596 2.50836 D96 -2.97266 0.01559 0.00000 0.03745 0.03727 -2.93539 D97 1.03460 0.03547 0.00000 0.10146 0.10019 1.13479 D98 -0.25396 0.00683 0.00000 0.03880 0.03914 -0.21483 D99 -2.52989 0.02671 0.00000 0.10281 0.10206 -2.42783 Item Value Threshold Converged? Maximum Force 0.075753 0.000450 NO RMS Force 0.011735 0.000300 NO Maximum Displacement 0.253662 0.001800 NO RMS Displacement 0.032239 0.001200 NO Predicted change in Energy=-3.879194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:20:37 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.809849 0.216434 0.894572 2 1 0 -2.998421 0.458076 1.974788 3 1 0 -3.636565 -0.465247 0.559232 4 6 0 -2.873895 1.501482 0.067984 5 1 0 -3.026792 1.232028 -1.010132 6 1 0 -3.788138 2.059985 0.401976 7 6 0 -1.666176 2.414142 0.198169 8 1 0 -1.171172 2.225193 1.188000 9 1 0 -2.018777 3.479525 0.210462 10 6 0 -0.664173 2.245353 -0.933153 11 1 0 -0.841569 3.032850 -1.711150 12 1 0 -0.834750 1.252962 -1.431985 13 6 0 0.775434 2.318078 -0.458979 14 1 0 1.077007 3.392123 -0.347787 15 1 0 0.849479 1.853168 0.561368 16 6 0 1.741254 1.615263 -1.400156 17 1 0 1.189131 0.893383 -2.059381 18 1 0 2.202392 2.382940 -2.076486 19 6 0 2.854346 0.875181 -0.677142 20 1 0 3.806780 1.007060 -1.255701 21 1 0 3.017211 1.332743 0.334006 22 6 0 2.629601 -0.629577 -0.508314 23 1 0 2.782942 -1.136038 -1.498664 24 1 0 3.416817 -1.024297 0.188191 25 6 0 1.281217 -0.927937 0.018540 26 6 0 0.201920 -1.393927 -0.859058 27 6 0 0.905741 -0.599852 1.402379 28 6 0 -1.200183 -1.283678 -0.422172 29 1 0 0.427507 -1.740178 -1.850997 30 6 0 -0.584417 -0.541383 1.714454 31 1 0 1.647652 -0.305801 2.119851 32 6 0 -1.471365 -0.086271 0.503570 33 1 0 -2.003518 -1.643623 -1.039556 34 1 0 -0.926694 -0.414643 2.725308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122862 0.000000 3 H 1.122765 1.806530 0.000000 4 C 1.529280 2.177178 2.165874 0.000000 5 H 2.169422 3.083756 2.390704 1.121747 0.000000 6 H 2.144383 2.379811 2.534659 1.122192 1.805327 7 C 2.573496 2.959298 3.507660 1.519369 2.169944 8 H 2.608922 2.660934 3.702968 2.162743 3.043269 9 H 3.426596 3.633414 4.277861 2.159671 2.749033 10 C 3.472897 4.135117 4.290650 2.537418 2.571910 11 H 4.312321 4.986743 5.020291 3.104957 2.917120 12 H 3.223084 4.113322 3.842831 2.543577 2.232364 13 C 4.370727 4.860536 5.315015 3.776522 3.992518 14 H 5.170696 5.532820 6.157901 4.399661 4.684643 15 H 4.022512 4.330169 5.049716 3.772350 4.228582 16 C 5.285360 5.932440 6.090046 4.844377 4.799298 17 H 5.017563 5.830918 5.656001 4.626408 4.357707 18 H 6.216389 6.867778 7.010891 5.580718 5.459495 19 C 5.915009 6.439067 6.742202 5.810354 5.901357 20 H 7.002038 7.553026 7.801605 6.828471 6.841683 21 H 5.959447 6.296430 6.896102 5.899523 6.192482 22 C 5.680795 6.246872 6.358576 5.929755 5.975967 23 H 6.231859 6.930384 6.774582 6.435115 6.292807 24 H 6.388251 6.822363 7.085224 6.779901 6.931600 25 C 4.337492 4.905429 4.969004 4.813468 4.927733 26 C 3.839171 4.658625 4.196184 4.324747 4.164499 27 C 3.837942 4.085259 4.621856 4.525689 4.963951 28 C 2.564210 3.465946 2.751171 3.286135 3.164013 29 H 4.674072 5.586228 4.894010 5.009003 4.633924 30 C 2.489787 2.625663 3.264343 3.482222 4.066147 31 H 4.652241 4.710683 5.512159 5.284015 5.831992 32 C 1.426902 2.189222 2.198820 2.162819 2.539401 33 H 2.801933 3.806999 2.571290 3.446141 3.052429 34 H 2.701134 2.370015 3.469560 3.811102 4.590801 6 7 8 9 10 6 H 0.000000 7 C 2.160946 0.000000 8 H 2.737451 1.122719 0.000000 9 H 2.276490 1.122283 1.802045 0.000000 10 C 3.402365 1.520654 2.180997 2.160090 0.000000 11 H 3.754202 2.169856 3.027544 2.297374 1.121116 12 H 3.568921 2.167258 2.814735 3.009507 1.123729 13 C 4.651241 2.530322 2.551557 3.099149 1.517431 14 H 5.099644 2.963034 2.962209 3.146929 2.165512 15 H 4.644961 2.602907 2.148045 3.315880 2.162994 16 C 5.832635 3.847523 3.943703 4.495264 2.530057 17 H 5.673838 3.944872 4.229685 4.704358 2.555572 18 H 6.491034 4.487856 4.697094 4.924520 3.089229 19 C 6.833070 4.854862 4.637465 5.596229 3.784559 20 H 7.844700 5.834969 5.677634 6.496140 4.650465 21 H 6.844434 4.808533 4.366730 5.475866 3.998892 22 C 7.017816 5.311972 5.047085 6.245700 4.392569 23 H 7.550237 5.939501 5.843891 6.876121 4.861709 24 H 7.840272 6.136756 5.710380 7.059078 5.348130 25 C 5.896868 4.459695 4.162220 5.509311 3.841878 26 C 5.425889 4.371373 4.378796 5.461309 3.741653 27 C 5.487079 4.141140 3.512891 5.158952 4.001816 28 C 4.307762 3.778339 3.860786 4.874261 3.605893 29 H 6.106455 5.083401 5.245517 6.122027 4.233044 30 C 4.330536 3.493487 2.876695 4.526266 3.844747 31 H 6.172183 4.698128 3.901287 5.605101 4.601494 32 C 3.159774 2.526517 2.429285 3.619457 2.855206 33 H 4.356557 4.255727 4.541205 5.273463 4.114523 34 H 4.439540 3.864621 3.064607 4.762524 4.530876 11 12 13 14 15 11 H 0.000000 12 H 1.801661 0.000000 13 C 2.166455 2.161921 0.000000 14 H 2.380917 3.066970 1.121107 0.000000 15 H 3.068489 2.677747 1.123714 1.801864 0.000000 16 C 2.962642 2.601552 1.520715 2.169317 2.167819 17 H 2.970240 2.149190 2.182244 3.030812 2.811562 18 H 3.133936 3.304007 2.157950 2.296376 3.011529 19 C 4.402782 3.784433 2.539965 3.098774 2.551443 20 H 5.091012 4.651381 3.397440 3.736909 3.572572 21 H 4.686492 4.238241 2.573961 2.910374 2.240893 22 C 5.187409 4.049549 3.482678 4.313976 3.236832 23 H 5.528278 4.335835 4.128190 4.973828 4.113073 24 H 6.180759 5.087897 4.308968 5.026604 3.874312 25 C 4.815172 3.367144 3.319707 4.340370 2.866288 26 C 4.627233 2.899819 3.777296 4.892182 3.602856 27 C 5.093494 3.807341 3.463518 4.362141 2.593796 28 C 4.519124 2.754598 4.108170 5.201369 3.874050 29 H 4.940842 3.275325 4.304441 5.387207 4.348529 30 C 4.957422 3.630760 3.840511 4.741902 3.019858 31 H 5.658566 4.605170 3.780988 4.482132 2.779765 32 C 3.876925 2.438278 3.428630 4.395251 3.025076 33 H 4.865241 3.148051 4.873881 5.943645 4.788538 34 H 5.619129 4.480228 4.528211 5.286795 3.602831 16 17 18 19 20 16 C 0.000000 17 H 1.122732 0.000000 18 H 1.122229 1.801602 0.000000 19 C 1.519685 2.164222 2.157902 0.000000 20 H 2.158049 2.740604 2.267332 1.122164 0.000000 21 H 2.171451 3.043553 2.752692 1.121744 1.804621 22 C 2.573684 2.607714 3.423000 1.530788 2.150097 23 H 2.943548 2.640680 3.613049 2.173706 2.387497 24 H 3.506798 3.700224 4.267652 2.161757 2.522559 25 C 2.948253 2.764677 4.024873 2.491976 3.427298 26 C 3.423092 2.765348 4.443956 3.495327 4.349376 27 C 3.668654 3.780720 4.762442 3.208924 4.250127 28 C 4.244097 3.623378 5.268620 4.600531 5.568835 29 H 3.631552 2.749389 4.494571 3.756006 4.395586 30 C 4.445297 4.409746 5.539784 4.421706 5.522871 31 H 4.011196 4.371986 5.014609 3.267109 4.216608 32 C 4.103695 3.821869 5.123494 4.585875 5.670028 33 H 4.977318 4.203505 5.914230 5.484028 6.390023 34 H 5.315818 5.392671 6.377686 5.247531 6.346294 21 22 23 24 25 21 H 0.000000 22 C 2.170356 0.000000 23 H 3.083576 1.122858 0.000000 24 H 2.395117 1.122778 1.805481 0.000000 25 C 2.867729 1.478084 2.144853 2.144494 0.000000 26 C 4.096827 2.569219 2.671568 3.401311 1.467040 27 C 3.055267 2.573582 3.496774 2.821331 1.470929 28 C 5.020346 3.886195 4.128670 4.664387 2.545215 29 H 4.574237 2.808104 2.457071 3.688731 2.209914 30 C 4.288323 3.908758 4.692212 4.309589 2.550714 31 H 2.783839 2.824235 3.882245 2.716154 2.221899 32 C 4.710592 4.258757 4.817685 4.987352 2.918966 33 H 5.996095 4.772452 4.835145 5.592044 3.524380 34 H 4.932147 4.811418 5.667782 5.067024 3.530572 26 27 28 29 30 26 C 0.000000 27 C 2.498002 0.000000 28 C 1.472724 2.869062 0.000000 29 H 1.074580 3.480446 2.213438 0.000000 30 C 2.822786 1.523608 2.344214 3.895323 0.000000 31 H 3.485406 1.073156 3.940594 4.394749 2.280784 32 C 2.523213 2.592731 1.537635 3.447479 1.568453 33 H 2.226856 3.939072 1.075208 2.564692 3.288366 34 H 3.883356 2.267656 3.276682 4.953128 1.074729 31 32 33 34 31 H 0.000000 32 C 3.519776 0.000000 33 H 5.010255 2.256052 0.000000 34 H 2.646825 2.310977 4.104162 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): 1.0334538 0.6331121 0.4788207 Leave Link 202 at Fri May 8 11:20:39 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 11:20:39 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= 438.631062557 ECS= 5.359098257 EG= 0.629853337 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 444.620014151 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 520.6280433938 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:20:39 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 11:20:39 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 11:20:40 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 11:20:40 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= 0.161336907599207 DIIS: error= 4.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.161336907599207 IErMin= 1 ErrMin= 4.93D-03 ErrMax= 4.93D-03 EMaxC= 1.00D-01 BMatC= 9.06D-04 BMatP= 9.06D-04 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.63D-04 MaxDP=1.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.157526440529182 Delta-E= -0.003810467070 Rises=F Damp=F DIIS: error= 2.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.157526440529182 IErMin= 2 ErrMin= 2.48D-03 ErrMax= 2.48D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 9.06D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02 Coeff-Com: -0.588D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.574D+00 0.157D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=6.76D-04 MaxDP=1.02D-02 DE=-3.81D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.156416651727113 Delta-E= -0.001109788802 Rises=F Damp=F DIIS: error= 5.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.156416651727113 IErMin= 3 ErrMin= 5.99D-04 ErrMax= 5.99D-04 EMaxC= 1.00D-01 BMatC= 9.87D-06 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.99D-03 Coeff-Com: 0.257D+00-0.869D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.256D+00-0.864D+00 0.161D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=2.95D-03 DE=-1.11D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.156333328186747 Delta-E= -0.000083323540 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.156333328186747 IErMin= 4 ErrMin= 5.94D-05 ErrMax= 5.94D-05 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 9.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-01 0.329D+00-0.703D+00 0.147D+01 Coeff: -0.941D-01 0.329D+00-0.703D+00 0.147D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=9.02D-04 DE=-8.33D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.156329574954498 Delta-E= -0.000003753232 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.156329574954498 IErMin= 5 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-01-0.925D-01 0.214D+00-0.741D+00 0.159D+01 Coeff: 0.260D-01-0.925D-01 0.214D+00-0.741D+00 0.159D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=5.10D-04 DE=-3.75D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.156328717702536 Delta-E= -0.000000857252 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.156328717702536 IErMin= 6 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 6.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.953D-03-0.329D-02 0.271D-02 0.109D+00-0.721D+00 0.161D+01 Coeff: 0.953D-03-0.329D-02 0.271D-02 0.109D+00-0.721D+00 0.161D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.68D-04 DE=-8.57D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.156328490035094 Delta-E= -0.000000227667 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.156328490035094 IErMin= 7 ErrMin= 8.04D-06 ErrMax= 8.04D-06 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.137D-01-0.287D-01 0.613D-01 0.265D-02-0.566D+00 Coeff-Com: 0.152D+01 Coeff: -0.392D-02 0.137D-01-0.287D-01 0.613D-01 0.265D-02-0.566D+00 Coeff: 0.152D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=7.00D-06 MaxDP=1.21D-04 DE=-2.28D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.156328432575037 Delta-E= -0.000000057460 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.156328432575037 IErMin= 8 ErrMin= 4.35D-06 ErrMax= 4.35D-06 EMaxC= 1.00D-01 BMatC= 9.69D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.694D-02 0.144D-01-0.373D-01 0.844D-01-0.397D-01 Coeff-Com: -0.577D+00 0.156D+01 Coeff: 0.201D-02-0.694D-02 0.144D-01-0.373D-01 0.844D-01-0.397D-01 Coeff: -0.577D+00 0.156D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=7.49D-05 DE=-5.75D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.156328415076132 Delta-E= -0.000000017499 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.156328415076132 IErMin= 9 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 9.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-06 0.172D-04 0.271D-04-0.111D-02-0.193D-02 0.535D-01 Coeff-Com: -0.877D-01-0.527D+00 0.156D+01 Coeff: 0.181D-06 0.172D-04 0.271D-04-0.111D-02-0.193D-02 0.535D-01 Coeff: -0.877D-01-0.527D+00 0.156D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=4.61D-05 DE=-1.75D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.156328409780144 Delta-E= -0.000000005296 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.156328409780144 IErMin=10 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 6.48D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-04-0.252D-03 0.412D-03 0.959D-04-0.538D-02 0.116D-01 Coeff-Com: 0.295D-01-0.311D-01-0.522D+00 0.152D+01 Coeff: 0.765D-04-0.252D-03 0.412D-03 0.959D-04-0.538D-02 0.116D-01 Coeff: 0.295D-01-0.311D-01-0.522D+00 0.152D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.20D-05 DE=-5.30D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.156328408691707 Delta-E= -0.000000001088 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.156328408691707 IErMin=11 ErrMin= 3.87D-07 ErrMax= 3.87D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 6.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-04 0.177D-03-0.340D-03 0.101D-02-0.280D-02 0.352D-02 Coeff-Com: -0.143D-02 0.190D-01-0.332D-02-0.418D+00 0.140D+01 Coeff: -0.525D-04 0.177D-03-0.340D-03 0.101D-02-0.280D-02 0.352D-02 Coeff: -0.143D-02 0.190D-01-0.332D-02-0.418D+00 0.140D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=7.52D-06 DE=-1.09D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.156328408556647 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.156328408556647 IErMin=12 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-05 0.822D-05-0.271D-04 0.722D-04-0.837D-04-0.282D-03 Coeff-Com: -0.173D-03 0.827D-03 0.189D-02 0.460D-01-0.444D+00 0.140D+01 Coeff: -0.164D-05 0.822D-05-0.271D-04 0.722D-04-0.837D-04-0.282D-03 Coeff: -0.173D-03 0.827D-03 0.189D-02 0.460D-01-0.444D+00 0.140D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.07D-06 DE=-1.35D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.156328408545278 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.156328408545278 IErMin=13 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 8.89D-14 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-06 0.171D-05-0.563D-05 0.404D-04-0.187D-03 0.444D-03 Coeff-Com: -0.281D-03-0.334D-03 0.820D-03-0.100D-01 0.871D-01-0.471D+00 Coeff-Com: 0.139D+01 Coeff: -0.372D-06 0.171D-05-0.563D-05 0.404D-04-0.187D-03 0.444D-03 Coeff: -0.281D-03-0.334D-03 0.820D-03-0.100D-01 0.871D-01-0.471D+00 Coeff: 0.139D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=4.29D-07 DE=-1.14D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.156328408543232 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.44D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.156328408543232 IErMin=14 ErrMin= 7.44D-09 ErrMax= 7.44D-09 EMaxC= 1.00D-01 BMatC= 6.12D-15 BMatP= 8.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-06 0.141D-05-0.328D-05 0.810D-05-0.705D-05-0.288D-04 Coeff-Com: -0.473D-04 0.342D-03-0.293D-03 0.200D-02-0.181D-01 0.102D+00 Coeff-Com: -0.475D+00 0.139D+01 Coeff: -0.427D-06 0.141D-05-0.328D-05 0.810D-05-0.705D-05-0.288D-04 Coeff: -0.473D-04 0.342D-03-0.293D-03 0.200D-02-0.181D-01 0.102D+00 Coeff: -0.475D+00 0.139D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.56D-09 MaxDP=7.58D-08 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.56D-09 MaxDP=7.58D-08 DE=-2.05D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.156328408543 A.U. after 15 cycles Convg = 0.5564D-08 -V/T = 1.0013 KE=-1.237657779723D+02 PE=-8.665571129370D+02 EE= 4.698511759241D+02 Leave Link 502 at Fri May 8 11:20:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:20:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:20:40 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.4897352652 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:20:41 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 2.835D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:20:41 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 11:20:41 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= -230.891777454957 Leave Link 401 at Fri May 8 11:20:42 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 11:20:44 2009, MaxMem= 157286400 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000711 CU -0.000836 UV -0.000994 TOTAL -230.535184 ITN= 1 MaxIt= 64 E= -230.5326432752 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5362762693 DE=-3.63D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5371684724 DE=-8.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5374731852 DE=-3.05D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5376128008 DE=-1.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5376796128 DE=-6.68D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5377174188 DE=-3.78D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5377380050 DE=-2.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5377500326 DE=-1.20D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5377568729 DE=-6.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5377608887 DE=-4.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5377632116 DE=-2.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5377645733 DE=-1.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5377653645 DE=-7.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5377658260 DE=-4.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5377660932 DE=-2.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5377662475 DE=-1.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5377663358 DE=-8.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5377663859 DE=-5.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5377664138 DE=-2.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5377664291 DE=-1.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5377664372 DE=-8.09D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6287974446 ( 1) 0.8570140 ( 3)-0.2517353 ( 31)-0.2047007 ( 13)-0.2011042 ( 64) 0.1442485 ( 17) 0.1345445 ( 36) 0.1202606 ( 2) 0.1098063 ( 101)-0.0769053 ( 9)-0.0711793 ( 67) 0.0670992 ( 78)-0.0535488 ( 105)-0.0515409 ( 73) 0.0469378 ( 42)-0.0465638 ( 43)-0.0443420 ( 69)-0.0426122 ( 41) 0.0414104 ( 142)-0.0408203 ( 62)-0.0398175 ( 60)-0.0381381 ( 6) 0.0332615 ( 171) 0.0313644 ( 135) 0.0304595 ( 160) 0.0294228 ( 20) 0.0272707 ( 57)-0.0263676 ( 40)-0.0258019 ( 29)-0.0253818 ( 30)-0.0252867 ( 48)-0.0245898 ( 84) 0.0239951 ( 11)-0.0239751 ( 23) 0.0234996 ( 88) 0.0230550 ( 10)-0.0217246 ( 14)-0.0214556 ( 116) 0.0202310 ( 50)-0.0194714 ( 145) 0.0188477 ( 93) 0.0181865 ( 4)-0.0177479 ( 53)-0.0176631 ( 12)-0.0170048 ( 8) 0.0166099 ( 22)-0.0164462 ( 85) 0.0161292 ( 51)-0.0160850 ( 163)-0.0158946 ( 52) 0.0154159 ( ( 2) EIGENVALUE -230.5377664413 ( 4) 0.7258964 ( 5)-0.3695537 ( 6)-0.2414218 ( 7)-0.1875404 ( 20) 0.1589219 ( 24) 0.1584006 ( 21)-0.1433204 ( 47)-0.1227812 ( 22) 0.1185020 ( 49)-0.1116956 ( 19)-0.1084884 ( 45) 0.1020989 ( 70)-0.0789755 ( 16) 0.0788151 ( 37) 0.0780154 ( 71)-0.0762618 ( 25) 0.0755296 ( 76) 0.0750204 ( 52)-0.0735498 ( 106) 0.0677238 ( 99)-0.0657700 ( 113) 0.0645205 ( 61)-0.0542292 ( 137)-0.0538893 ( 44) 0.0514519 ( 112) 0.0480688 ( 39)-0.0459749 ( 18) 0.0440958 ( 72)-0.0439803 ( 58) 0.0439706 ( 26) 0.0435890 ( 56) 0.0431194 ( 103) 0.0425139 ( 2) 0.0412795 ( 108)-0.0374999 ( 35)-0.0366512 ( 154)-0.0356554 ( 9) 0.0341678 ( 166)-0.0334325 ( 125)-0.0316212 ( 150) 0.0314806 ( 124) 0.0292608 ( 66) 0.0287320 ( 123)-0.0281608 ( 32)-0.0279768 ( 31)-0.0264120 ( 63) 0.0262058 ( 118)-0.0260573 ( 107)-0.0260018 ( 77) 0.0258017 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185026D+01 2 -0.765738D-03 0.116980D+01 3 -0.171556D-01 0.237506D-01 0.157035D+01 4 -0.474736D-01 -0.430551D-01 -0.203504D+00 0.878626D+00 5 0.881521D-02 -0.148511D+00 -0.159631D-01 0.971838D-02 0.383413D+00 6 -0.102183D-01 -0.453182D-02 0.631009D-01 -0.320328D-01 0.402190D-02 6 6 0.147549D+00 Density Matrix for State 1 1 2 3 4 5 1 0.191789D+01 2 0.765927D-03 0.178780D+01 3 0.171554D-01 -0.237504D-01 0.174719D+01 4 0.474737D-01 0.430552D-01 0.203504D+00 0.253980D+00 5 -0.881524D-02 0.148511D+00 0.159630D-01 -0.971830D-02 0.209285D+00 6 0.102183D-01 0.453180D-02 -0.631009D-01 0.320326D-01 -0.402203D-02 6 6 0.838566D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.188407D+01 2 0.945937D-07 0.147880D+01 3 -0.830862D-07 0.817592D-07 0.165877D+01 4 0.432818D-07 0.754279D-07 -0.228073D-07 0.566303D+00 5 -0.153026D-07 -0.127218D-06 -0.490036D-07 0.412510D-07 0.296349D+00 6 0.345564D-07 -0.596820D-08 0.165162D-07 -0.814540D-07 -0.642210D-07 6 6 0.115703D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:23:24 2009, MaxMem= 157286400 cpu: 159.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:23:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:23:25 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0910310 Derivative Coupling 0.0005390525 -0.0002720352 0.0018943382 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003688571 0.0005075886 0.0013166224 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0187264839 0.0212190678 0.0604017881 -0.0715486226 -0.0048076148 -0.0154658866 0.0500010743 -0.0176411139 -0.0474051674 0.0540758304 -0.0283951368 -0.0415233792 0.0010796534 -0.0074443744 0.0025403637 -0.0672721045 0.0045769491 -0.0170269137 -0.0012514754 0.0075629515 -0.0021281292 0.0142518856 0.0238209482 0.0537597118 -0.0005574313 0.0009838878 0.0019943195 0.0015867966 -0.0001111181 0.0016423322 Unscaled Gradient Difference -0.0007697377 0.0014447195 -0.0001555550 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007566575 -0.0006530000 0.0001097320 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0109615294 0.0069536600 0.0114842570 -0.0255433133 -0.0016332012 0.0088221764 -0.0186185131 -0.0049917682 -0.0059396849 0.0228052120 0.0297422689 -0.0250446885 -0.0000432429 -0.0055871366 0.0020639315 0.0180429090 0.0323587593 -0.0139071563 -0.0000691551 -0.0051720556 0.0020246707 0.0098315403 -0.0746941812 0.0283365519 0.0010504180 0.0088378631 -0.0090651638 0.0035187547 0.0133940720 0.0012709292 Gradient of iOther State 0.0391921786 -0.0109876177 -0.0015012166 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0048486333 0.0078751211 -0.0008799644 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0644728312 -0.0057564490 -0.0263415022 0.0081568209 -0.0130511096 -0.0396402356 0.0547630359 0.0125584896 0.0424720725 -0.0335611317 -0.0830955460 0.0212614815 -0.0001017693 0.0082364962 -0.0030668714 -0.0480591612 -0.0665074093 0.0608517313 0.0012619314 0.0083222815 -0.0046961336 -0.0735764800 0.1547142114 -0.0557917574 -0.0036563176 -0.0018457133 0.0089298724 -0.0040433049 -0.0104627549 -0.0015974766 Gradient of iVec State. 0.0384224409 -0.0095428983 -0.0016567716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0040919759 0.0072221211 -0.0007702324 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0535113018 0.0011972109 -0.0148572452 -0.0173864924 -0.0146843108 -0.0308180592 0.0361445229 0.0075667214 0.0365323876 -0.0107559197 -0.0533532770 -0.0037832070 -0.0001450122 0.0026493596 -0.0010029399 -0.0300162522 -0.0341486500 0.0469445750 0.0011927763 0.0031502259 -0.0026714629 -0.0637449397 0.0800200303 -0.0274552055 -0.0026058996 0.0069921498 -0.0001352914 -0.0005245502 0.0029313171 -0.0003265474 The angle between DerCp and UGrDif has cos= 0.121 and it is: 1.449 rad or : 83.03 degrees. The length**2 of DerCp is:0.0290 and GrDif is:0.0119 But the length of DerCp is:0.1702 and GrDif is:0.1093 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1702) and UGrDif(L=0.1093) is 83.03 degs Angle of Force (L=0.1657) and UGrDif(L=0.1093) is 135.40 degs Angle of Force (L=0.1657) and DerCp (L=0.1702) is 82.72 degs Projected Gradient of iVec State. 0.0374475042 -0.0078686585 -0.0022294008 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0033226817 0.0063844629 -0.0009244001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0373029480 0.0045161491 -0.0147105169 -0.0309238683 -0.0155008731 -0.0176901392 0.0047866251 0.0056909255 0.0398572738 0.0033926782 -0.0140904270 -0.0230790857 -0.0004205453 -0.0020379552 0.0007726948 0.0043308083 0.0011061847 0.0349609700 0.0013786545 -0.0042296888 0.0000423679 -0.0557391905 -0.0085931893 -0.0070491220 -0.0013129435 0.0166769891 -0.0107010816 0.0030800110 0.0179460806 0.0007504396 Projected Ivec Gradient: RMS= 0.01097 MAX= 0.05574 Leave Link 1003 at Fri May 8 11:24:19 2009, MaxMem= 157286400 cpu: 53.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.080020030 RMS 0.016404889 Leave Link 716 at Fri May 8 11:24:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 11:24:19 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.533940257 ECS= 1.948449495 EG= 0.225755163 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 85.708144915 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 116.9925667501 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:24:21 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 11:24:22 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 11:24:22 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 11:24:22 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= 0.205703671306850 DIIS: error= 4.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.205703671306850 IErMin= 1 ErrMin= 4.99D-03 ErrMax= 4.99D-03 EMaxC= 1.00D-01 BMatC= 8.59D-04 BMatP= 8.59D-04 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.15D-03 MaxDP=1.38D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.202016444530614 Delta-E= -0.003687226776 Rises=F Damp=F DIIS: error= 2.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.202016444530614 IErMin= 2 ErrMin= 2.52D-03 ErrMax= 2.52D-03 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 8.59D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 Coeff-Com: -0.614D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D+00 0.160D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.73D-03 MaxDP=1.07D-02 DE=-3.69D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.200911996334824 Delta-E= -0.001104448196 Rises=F Damp=F DIIS: error= 5.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.200911996334824 IErMin= 3 ErrMin= 5.77D-04 ErrMax= 5.77D-04 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.77D-03 Coeff-Com: 0.283D+00-0.912D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.281D+00-0.907D+00 0.163D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=5.46D-04 MaxDP=2.92D-03 DE=-1.10D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.200838783996488 Delta-E= -0.000073212338 Rises=F Damp=F DIIS: error= 4.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.200838783996488 IErMin= 4 ErrMin= 4.82D-05 ErrMax= 4.82D-05 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 8.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D+00 0.512D+00-0.983D+00 0.163D+01 Coeff: -0.156D+00 0.512D+00-0.983D+00 0.163D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=9.69D-05 MaxDP=7.16D-04 DE=-7.32D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.200836205516382 Delta-E= -0.000002578480 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.200836205516382 IErMin= 5 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-01-0.185D+00 0.367D+00-0.842D+00 0.160D+01 Coeff: 0.560D-01-0.185D+00 0.367D+00-0.842D+00 0.160D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=4.63D-05 MaxDP=3.57D-04 DE=-2.58D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.200835697140519 Delta-E= -0.000000508376 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.200835697140519 IErMin= 6 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 8.54D-09 BMatP= 3.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.397D-01-0.823D-01 0.279D+00-0.106D+01 0.184D+01 Coeff: -0.118D-01 0.397D-01-0.823D-01 0.279D+00-0.106D+01 0.184D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=2.18D-04 DE=-5.08D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.200835531598273 Delta-E= -0.000000165542 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.200835531598273 IErMin= 7 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 8.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02 0.896D-02-0.153D-01-0.224D-01 0.344D+00-0.110D+01 Coeff-Com: 0.178D+01 Coeff: -0.280D-02 0.896D-02-0.153D-01-0.224D-01 0.344D+00-0.110D+01 Coeff: 0.178D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.26D-04 DE=-1.66D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.200835490189519 Delta-E= -0.000000041409 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.200835490189519 IErMin= 8 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-02-0.196D-01 0.372D-01-0.584D-01 0.995D-02 0.348D+00 Coeff-Com: -0.133D+01 0.200D+01 Coeff: 0.599D-02-0.196D-01 0.372D-01-0.584D-01 0.995D-02 0.348D+00 Coeff: -0.133D+01 0.200D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=7.71D-05 DE=-4.14D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.200835479420064 Delta-E= -0.000000010769 Rises=F Damp=F DIIS: error= 9.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.200835479420064 IErMin= 9 ErrMin= 9.59D-07 ErrMax= 9.59D-07 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 4.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.428D-02-0.824D-02 0.162D-01-0.212D-01-0.537D-01 Coeff-Com: 0.436D+00-0.106D+01 0.169D+01 Coeff: -0.130D-02 0.428D-02-0.824D-02 0.162D-01-0.212D-01-0.537D-01 Coeff: 0.436D+00-0.106D+01 0.169D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=2.24D-05 DE=-1.08D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.200835478322759 Delta-E= -0.000000001097 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.200835478322759 IErMin=10 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 6.36D-12 BMatP= 6.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-03-0.170D-02 0.324D-02-0.624D-02 0.729D-02 0.194D-01 Coeff-Com: -0.166D+00 0.435D+00-0.951D+00 0.166D+01 Coeff: 0.519D-03-0.170D-02 0.324D-02-0.624D-02 0.729D-02 0.194D-01 Coeff: -0.166D+00 0.435D+00-0.951D+00 0.166D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=8.45D-07 MaxDP=5.91D-06 DE=-1.10D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.200835478239412 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 5.53D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.200835478239412 IErMin=11 ErrMin= 5.53D-08 ErrMax= 5.53D-08 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 6.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.638D-03-0.123D-02 0.242D-02-0.317D-02-0.646D-02 Coeff-Com: 0.631D-01-0.169D+00 0.382D+00-0.820D+00 0.155D+01 Coeff: -0.195D-03 0.638D-03-0.123D-02 0.242D-02-0.317D-02-0.646D-02 Coeff: 0.631D-01-0.169D+00 0.382D+00-0.820D+00 0.155D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=8.33D-07 DE=-8.33D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.200835478236257 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.200835478236257 IErMin=12 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 3.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-04-0.214D-03 0.408D-03-0.743D-03 0.706D-03 0.296D-02 Coeff-Com: -0.218D-01 0.556D-01-0.124D+00 0.269D+00-0.627D+00 0.144D+01 Coeff: 0.659D-04-0.214D-03 0.408D-03-0.743D-03 0.706D-03 0.296D-02 Coeff: -0.218D-01 0.556D-01-0.124D+00 0.269D+00-0.627D+00 0.144D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=1.15D-07 DE=-3.15D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.200835478236158 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.68D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.200835478236158 IErMin=13 ErrMin= 4.68D-09 ErrMax= 4.68D-09 EMaxC= 1.00D-01 BMatC= 8.12D-16 BMatP= 1.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-04 0.580D-04-0.110D-03 0.197D-03-0.179D-03-0.765D-03 Coeff-Com: 0.548D-02-0.139D-01 0.318D-01-0.699D-01 0.176D+00-0.594D+00 Coeff-Com: 0.147D+01 Coeff: -0.179D-04 0.580D-04-0.110D-03 0.197D-03-0.179D-03-0.765D-03 Coeff: 0.548D-02-0.139D-01 0.318D-01-0.699D-01 0.176D+00-0.594D+00 Coeff: 0.147D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=2.42D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.77D-09 MaxDP=2.42D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.200835478236 A.U. after 14 cycles Convg = 0.4771D-08 -V/T = 1.0041 KE=-4.918829776708D+01 PE=-1.644330480330D+02 EE= 9.682961452819D+01 Leave Link 502 at Fri May 8 11:24:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:24:22 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: 0.200835478236 ONIOM: gridpoint 2 method: high system: model energy: -230.537766441256 ONIOM: gridpoint 3 method: low system: real energy: 0.156328408543 ONIOM: extrapolated energy = -230.582273510949 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1706) and UGrDif(L=0.1089) is 82.92 degs Angle of Force (L=0.1579) and UGrDif(L=0.1089) is 136.61 degs Angle of Force (L=0.1579) and DerCp (L=0.1706) is 82.31 degs Conical Intersection: SCoef= 1.67122545 EDif= -0.09103100 (' Scaled Projected Gradient of iVec State. ') 0.0261907595 -0.0039747828 -0.0017986734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0015036333 0.0038437431 -0.0005380784 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0186946003 0.0174349111 0.0040078476 -0.0729912305 -0.0181906809 -0.0031753090 -0.0258395489 -0.0025313480 0.0300641305 0.0409471295 0.0348520620 -0.0643149721 -0.0004913307 -0.0112364789 0.0041706252 0.0340033904 0.0543669958 0.0120651117 0.0012643826 -0.0127396386 0.0033740013 -0.0295623414 -0.1330396285 0.0389231543 0.0004157353 0.0312235500 -0.0256206855 0.0088720871 0.0399912958 0.0028428477 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:24:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026190760 0.003974783 0.001798673 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.001503633 -0.003843743 0.000538078 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.018694600 -0.017434911 -0.004007848 26 6 0.072991230 0.018190681 0.003175309 27 6 0.025839549 0.002531348 -0.030064130 28 6 -0.040947130 -0.034852062 0.064314972 29 1 0.000491331 0.011236479 -0.004170625 30 6 -0.034003390 -0.054366996 -0.012065112 31 1 -0.001264383 0.012739639 -0.003374001 32 6 0.029562341 0.133039629 -0.038923154 33 1 -0.000415735 -0.031223550 0.025620685 34 1 -0.008872087 -0.039991296 -0.002842848 ------------------------------------------------------------------- Cartesian Forces: Max 0.133039629 RMS 0.020686518 Leave Link 716 at Fri May 8 11:24:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059380596 RMS 0.011818022 Search for a local minimum. Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00450 0.00495 0.00598 0.00716 0.01083 Eigenvalues --- 0.01299 0.01497 0.01611 0.01754 0.01883 Eigenvalues --- 0.01950 0.02149 0.02180 0.02473 0.02849 Eigenvalues --- 0.03101 0.03523 0.03550 0.03656 0.03780 Eigenvalues --- 0.04426 0.04681 0.04811 0.04892 0.04910 Eigenvalues --- 0.05019 0.05133 0.05689 0.06209 0.06605 Eigenvalues --- 0.06672 0.07155 0.08389 0.08405 0.08413 Eigenvalues --- 0.08469 0.08499 0.08735 0.08751 0.09247 Eigenvalues --- 0.09512 0.10158 0.11372 0.12250 0.12280 Eigenvalues --- 0.12328 0.12441 0.12631 0.13412 0.14291 Eigenvalues --- 0.14953 0.15883 0.15948 0.16747 0.19951 Eigenvalues --- 0.20380 0.21078 0.21852 0.21934 0.22869 Eigenvalues --- 0.23810 0.28487 0.29207 0.29338 0.29728 Eigenvalues --- 0.30063 0.30156 0.30306 0.31189 0.31190 Eigenvalues --- 0.31276 0.31276 0.31284 0.31285 0.31289 Eigenvalues --- 0.31289 0.31333 0.31339 0.31342 0.31345 Eigenvalues --- 0.31387 0.31387 0.31451 0.31452 0.32514 Eigenvalues --- 0.34864 0.36476 0.36486 0.36493 0.36499 Eigenvalues --- 0.38782 0.39635 0.43987 0.44472 0.46188 Eigenvalues --- 16.590321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 39.32 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.036 Iteration 1 RMS(Cart)= 0.03199928 RMS(Int)= 0.00086112 Iteration 2 RMS(Cart)= 0.00125467 RMS(Int)= 0.00037983 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00037983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12190 0.00001 0.00000 0.00000 0.00000 2.12190 R2 2.12172 -0.00001 0.00000 0.00000 0.00000 2.12172 R3 2.88992 0.00008 0.00000 -0.00027 -0.00026 2.88966 R4 2.69645 0.02357 0.00000 0.01551 0.01571 2.71216 R5 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 R6 2.12064 0.00000 0.00000 0.00000 0.00000 2.12064 R7 2.87119 0.00086 0.00000 -0.00080 -0.00092 2.87027 R8 2.12163 -0.00001 0.00000 0.00000 0.00000 2.12163 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.87362 0.00245 0.00000 -0.00071 -0.00089 2.87273 R11 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 R12 2.12354 0.00001 0.00000 0.00000 0.00000 2.12354 R13 2.86753 0.00127 0.00000 -0.00078 -0.00094 2.86659 R14 2.11859 0.00000 0.00000 0.00000 0.00000 2.11858 R15 2.12351 -0.00001 0.00000 0.00000 0.00000 2.12351 R16 2.87373 0.00246 0.00000 -0.00061 -0.00079 2.87295 R17 2.12166 0.00001 0.00000 0.00000 0.00000 2.12166 R18 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 R19 2.87179 0.00107 0.00000 -0.00045 -0.00058 2.87121 R20 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 R21 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 R22 2.89277 0.00032 0.00000 0.00025 0.00024 2.89301 R23 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 R24 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 R25 2.79317 -0.00167 0.00000 0.00244 0.00262 2.79580 R26 2.77230 -0.04546 0.00000 0.03082 0.03134 2.80364 R27 2.77965 -0.02802 0.00000 0.03193 0.03236 2.81202 R28 2.78305 0.05528 0.00000 0.04999 0.05014 2.83318 R29 2.03066 0.00032 0.00000 -0.00100 -0.00100 2.02967 R30 2.87920 0.03012 0.00000 0.05145 0.05143 2.93063 R31 2.02797 0.00037 0.00000 -0.00174 -0.00174 2.02623 R32 2.90571 0.01282 0.00000 0.03565 0.03526 2.94096 R33 2.03185 -0.00396 0.00000 -0.00057 -0.00057 2.03128 R34 2.96395 0.00287 0.00000 0.01556 0.01530 2.97924 R35 2.03094 -0.00456 0.00000 -0.00076 -0.00076 2.03019 A1 1.86955 0.00021 0.00000 -0.00017 -0.00013 1.86942 A2 1.90934 0.00007 0.00000 0.00003 -0.00002 1.90932 A3 2.05646 -0.00148 0.00000 -0.00059 -0.00061 2.05586 A4 1.89432 -0.00092 0.00000 -0.00111 -0.00122 1.89310 A5 2.07151 0.00088 0.00000 -0.00031 -0.00041 2.07110 A6 1.64029 0.00128 0.00000 0.00236 0.00259 1.64288 A7 1.90006 0.00009 0.00000 -0.00026 -0.00030 1.89976 A8 1.86655 -0.00241 0.00000 0.00014 0.00019 1.86674 A9 2.00992 0.00378 0.00000 0.00026 0.00023 2.01015 A10 1.86978 0.00056 0.00000 -0.00003 -0.00004 1.86974 A11 1.91239 -0.00216 0.00000 -0.00034 -0.00030 1.91208 A12 1.89983 -0.00004 0.00000 0.00024 0.00021 1.90004 A13 1.90171 -0.00019 0.00000 0.00029 0.00034 1.90205 A14 1.89804 -0.00078 0.00000 0.00038 0.00046 1.89849 A15 1.97507 0.00157 0.00000 -0.00145 -0.00165 1.97342 A16 1.86359 0.00025 0.00000 0.00021 0.00018 1.86377 A17 1.92486 0.00079 0.00000 0.00031 0.00032 1.92518 A18 1.89710 -0.00174 0.00000 0.00035 0.00046 1.89756 A19 1.91139 -0.00265 0.00000 0.00023 0.00037 1.91176 A20 1.90525 0.00010 0.00000 0.00005 0.00005 1.90530 A21 1.96854 0.00429 0.00000 -0.00056 -0.00078 1.96776 A22 1.86320 0.00065 0.00000 0.00001 -0.00002 1.86318 A23 1.91060 -0.00159 0.00000 0.00023 0.00031 1.91091 A24 1.90186 -0.00097 0.00000 0.00006 0.00011 1.90197 A25 1.90933 -0.00107 0.00000 -0.00043 -0.00037 1.90897 A26 1.90332 -0.00023 0.00000 0.00065 0.00067 1.90398 A27 1.96816 0.00218 0.00000 -0.00046 -0.00059 1.96757 A28 1.86354 0.00033 0.00000 0.00005 0.00003 1.86356 A29 1.91060 -0.00202 0.00000 -0.00014 -0.00003 1.91057 A30 1.90595 0.00073 0.00000 0.00037 0.00034 1.90629 A31 1.92647 -0.00002 0.00000 0.00123 0.00127 1.92775 A32 1.89422 -0.00216 0.00000 -0.00118 -0.00105 1.89317 A33 1.97774 0.00367 0.00000 -0.00007 -0.00035 1.97738 A34 1.86298 0.00056 0.00000 -0.00009 -0.00013 1.86285 A35 1.90331 -0.00075 0.00000 0.00104 0.00111 1.90442 A36 1.89536 -0.00150 0.00000 -0.00099 -0.00089 1.89447 A37 1.89562 -0.00061 0.00000 -0.00169 -0.00169 1.89393 A38 1.91405 -0.00172 0.00000 0.00038 0.00041 1.91446 A39 2.00827 0.00397 0.00000 0.00283 0.00277 2.01104 A40 1.86876 0.00059 0.00000 -0.00053 -0.00054 1.86823 A41 1.87234 -0.00229 0.00000 -0.00186 -0.00180 1.87054 A42 1.89955 -0.00013 0.00000 0.00059 0.00056 1.90012 A43 1.90292 -0.00008 0.00000 -0.00057 -0.00061 1.90231 A44 1.88710 -0.00089 0.00000 -0.00198 -0.00206 1.88504 A45 1.95160 0.00169 0.00000 0.00555 0.00575 1.95736 A46 1.86797 0.00022 0.00000 -0.00078 -0.00076 1.86721 A47 1.92614 -0.00102 0.00000 -0.00058 -0.00063 1.92551 A48 1.92573 0.00002 0.00000 -0.00193 -0.00200 1.92373 A49 2.12003 0.01091 0.00000 0.00971 0.00998 2.13001 A50 2.12138 0.01209 0.00000 0.01140 0.01162 2.13300 A51 2.03291 -0.02185 0.00000 -0.02034 -0.02087 2.01204 A52 2.09345 0.00723 0.00000 -0.01054 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0.00000 0.09668 0.09508 1.22987 D98 -0.21483 0.00870 0.00000 0.01479 0.01528 -0.19954 D99 -2.42783 0.02653 0.00000 0.08369 0.08268 -2.34515 Item Value Threshold Converged? Maximum Force 0.059381 0.000450 NO RMS Force 0.011818 0.000300 NO Maximum Displacement 0.226093 0.001800 NO RMS Displacement 0.032413 0.001200 NO Predicted change in Energy=-3.804941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:24:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.809813 0.238847 0.887479 2 1 0 -3.003838 0.479728 1.966900 3 1 0 -3.635155 -0.442189 0.547481 4 6 0 -2.871170 1.524163 0.061362 5 1 0 -3.023173 1.254984 -1.016950 6 1 0 -3.785061 2.083880 0.394280 7 6 0 -1.662632 2.434788 0.192533 8 1 0 -1.168117 2.244939 1.182434 9 1 0 -2.013218 3.500839 0.204522 10 6 0 -0.661771 2.262974 -0.938714 11 1 0 -0.836676 3.050832 -1.716910 12 1 0 -0.835319 1.271005 -1.437363 13 6 0 0.777339 2.331296 -0.463961 14 1 0 1.081826 3.404539 -0.352977 15 1 0 0.850180 1.866339 0.556449 16 6 0 1.740627 1.626080 -1.405266 17 1 0 1.188104 0.902250 -2.062015 18 1 0 2.199691 2.392773 -2.084118 19 6 0 2.856497 0.890420 -0.682666 20 1 0 3.808365 1.031142 -1.260071 21 1 0 3.015813 1.346061 0.329913 22 6 0 2.645375 -0.617070 -0.519579 23 1 0 2.799803 -1.117300 -1.512922 24 1 0 3.440757 -1.006222 0.170756 25 6 0 1.303326 -0.937812 0.014150 26 6 0 0.205997 -1.426183 -0.856770 27 6 0 0.911479 -0.625482 1.415298 28 6 0 -1.210899 -1.327171 -0.376800 29 1 0 0.418392 -1.779300 -1.848631 30 6 0 -0.609764 -0.602582 1.715888 31 1 0 1.637302 -0.323026 2.144264 32 6 0 -1.461690 -0.067499 0.502048 33 1 0 -2.022872 -1.736241 -0.950197 34 1 0 -0.979728 -0.534286 2.722189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122862 0.000000 3 H 1.122764 1.806445 0.000000 4 C 1.529140 2.177045 2.164839 0.000000 5 H 2.169080 3.082979 2.387963 1.121748 0.000000 6 H 2.144411 2.378392 2.535147 1.122192 1.805301 7 C 2.573155 2.961330 3.506256 1.518883 2.169298 8 H 2.608940 2.664814 3.702716 2.162571 3.042784 9 H 3.426599 3.635165 4.277356 2.159589 2.748793 10 C 3.470756 4.136162 4.285755 2.535239 2.568731 11 H 4.310843 4.987748 5.015989 3.103568 2.914752 12 H 3.220072 4.113101 3.835847 2.540660 2.227938 13 C 4.367195 4.861553 5.308987 3.773466 3.988500 14 H 5.167706 5.534348 6.152890 4.397007 4.681075 15 H 4.019186 4.331919 5.044563 3.769701 4.225186 16 C 5.280871 5.932586 6.081940 4.840460 4.793985 17 H 5.012280 5.829499 5.646310 4.623117 4.353324 18 H 6.210065 6.866383 7.000554 5.574155 5.450845 19 C 5.915824 6.444564 6.740227 5.810455 5.900438 20 H 7.002856 7.558011 7.800253 6.826819 6.839527 21 H 5.956066 6.298132 6.890614 5.895796 6.188028 22 C 5.698376 6.268904 6.372932 5.945978 5.990359 23 H 6.250508 6.952835 6.790413 6.451018 6.307199 24 H 6.413541 6.853247 7.108346 6.801121 6.950258 25 C 4.366365 4.937035 4.991861 4.846645 4.958842 26 C 3.861326 4.680668 4.206496 4.360787 4.200220 27 C 3.856640 4.105541 4.632341 4.556594 4.993342 28 C 2.570475 3.460122 2.741260 3.328452 3.218953 29 H 4.688339 5.601174 4.894942 5.038071 4.662933 30 C 2.496894 2.639317 3.247136 3.517735 4.091882 31 H 4.655324 4.713391 5.510238 5.298765 5.848369 32 C 1.435215 2.196241 2.205993 2.171227 2.548440 33 H 2.810214 3.792396 2.552854 3.517541 3.154756 34 H 2.704276 2.386568 3.433530 3.859374 4.621506 6 7 8 9 10 6 H 0.000000 7 C 2.160681 0.000000 8 H 2.737796 1.122717 0.000000 9 H 2.276667 1.122283 1.802163 0.000000 10 C 3.400572 1.520185 2.180821 2.160025 0.000000 11 H 3.753012 2.169720 3.027460 2.297533 1.121116 12 H 3.566043 2.166886 2.814718 3.009218 1.123731 13 C 4.649010 2.528865 2.550073 3.098695 1.516937 14 H 5.097953 2.961427 2.960473 3.146327 2.164807 15 H 4.643176 2.601883 2.146792 3.315794 2.163060 16 C 5.829338 3.845665 3.942076 4.494162 2.528798 17 H 5.671156 3.944408 4.228598 4.705137 2.556445 18 H 6.484993 4.483575 4.694076 4.920801 3.084925 19 C 6.833335 4.855263 4.637978 5.596027 3.785192 20 H 7.842530 5.831989 5.674902 6.491169 4.647882 21 H 6.841083 4.805419 4.363490 5.472654 3.996845 22 C 7.034258 5.327276 5.062674 6.259712 4.405400 23 H 7.566069 5.953085 5.857813 6.887814 4.872213 24 H 7.862006 6.155129 5.730206 7.075350 5.361837 25 C 5.930161 4.494792 4.195571 5.544125 3.874865 26 C 5.460239 4.415870 4.418561 5.506977 3.790727 27 C 5.517301 4.181681 3.552219 5.200611 4.044708 28 C 4.342366 3.831519 3.897821 4.928624 3.675109 29 H 6.133827 5.124017 5.281937 6.165065 4.281901 30 C 4.364200 3.557353 2.950374 4.592600 3.906536 31 H 6.185278 4.722749 3.923001 5.631238 4.634424 32 C 3.168296 2.529351 2.428267 3.622947 2.854254 33 H 4.416589 4.339710 4.596577 5.362880 4.224505 34 H 4.488190 3.959914 3.182833 4.867133 4.618222 11 12 13 14 15 11 H 0.000000 12 H 1.801647 0.000000 13 C 2.166254 2.161572 0.000000 14 H 2.380351 3.066481 1.121107 0.000000 15 H 3.068659 2.677800 1.123712 1.801881 0.000000 16 C 2.961339 2.600501 1.520298 2.168928 2.167705 17 H 2.972412 2.149514 2.182814 3.032088 2.810696 18 H 3.128483 3.299688 2.156796 2.295679 3.011795 19 C 4.401882 3.787337 2.539066 3.094988 2.552084 20 H 5.085692 4.653254 3.392833 3.726910 3.570457 21 H 4.683738 4.237938 2.571321 2.905852 2.238744 22 C 5.197287 4.064774 3.490776 4.318077 3.247750 23 H 5.535242 4.350152 4.133218 4.974329 4.121337 24 H 6.190267 5.104570 4.316908 5.029281 3.887345 25 C 4.846179 3.399936 3.345492 4.363468 2.891831 26 C 4.676608 2.948940 3.820914 4.935257 3.640447 27 C 5.136346 3.845210 3.506016 4.404189 2.636389 28 C 4.593784 2.831320 4.164741 5.257969 3.913758 29 H 4.992266 3.323446 4.352373 5.435928 4.388796 30 C 5.018269 3.674805 3.909404 4.816502 3.093752 31 H 5.693167 4.634959 3.819399 4.521008 2.816742 32 C 3.877938 2.438287 3.420620 4.388119 3.014536 33 H 4.991090 3.269731 4.962103 6.035184 4.847988 34 H 5.707814 4.536717 4.631458 5.405645 3.715103 16 17 18 19 20 16 C 0.000000 17 H 1.122734 0.000000 18 H 1.122229 1.801515 0.000000 19 C 1.519379 2.164782 2.156971 0.000000 20 H 2.156519 2.743264 2.262947 1.122164 0.000000 21 H 2.171487 3.042829 2.754851 1.121743 1.804263 22 C 2.575798 2.609805 3.421341 1.530914 2.148832 23 H 2.942716 2.641526 3.606523 2.173356 2.386825 24 H 3.507606 3.701618 4.263551 2.160310 2.516596 25 C 2.963024 2.776610 4.037201 2.498064 3.431565 26 C 3.460093 2.799776 4.479467 3.524502 4.379287 27 C 3.703052 3.808174 4.797422 3.237670 4.277143 28 C 4.300109 3.683135 5.327762 4.642734 5.615588 29 H 3.679876 2.797981 4.542540 3.798846 4.442623 30 C 4.498096 4.446279 5.595108 4.471810 5.571826 31 H 4.050784 4.404074 5.056784 3.309143 4.258731 32 C 4.094006 3.812642 5.113404 4.579072 5.664412 33 H 5.067170 4.302109 6.013699 5.547897 6.462024 34 H 5.394756 5.445341 6.463511 5.323481 6.421433 21 22 23 24 25 21 H 0.000000 22 C 2.170886 0.000000 23 H 3.083966 1.122857 0.000000 24 H 2.395651 1.122779 1.804974 0.000000 25 C 2.872002 1.479472 2.145602 2.144252 0.000000 26 C 4.121726 2.592090 2.693283 3.419920 1.483624 27 C 3.081114 2.598117 3.518823 2.844485 1.488055 28 C 5.050813 3.923708 4.173793 4.694755 2.574057 29 H 4.610914 2.841938 2.494406 3.716216 2.227367 30 C 4.343149 3.948854 4.723906 4.353972 2.582286 31 H 2.824538 2.863343 3.918838 2.759338 2.242072 32 C 4.698491 4.267755 4.829338 5.002493 2.939524 33 H 6.043808 4.819804 4.894685 5.625007 3.554019 34 H 5.022255 4.863876 5.706218 5.125741 3.564919 26 27 28 29 30 26 C 0.000000 27 C 2.510203 0.000000 28 C 1.499256 2.865043 0.000000 29 H 1.074053 3.496807 2.241717 0.000000 30 C 2.821765 1.550825 2.294719 3.891987 0.000000 31 H 3.503113 1.072236 3.933995 4.421503 2.304552 32 C 2.544324 2.603325 1.556291 3.462753 1.576547 33 H 2.252270 3.929347 1.074906 2.601693 3.223363 34 H 3.874323 2.300641 3.207154 4.939352 1.074328 31 32 33 34 31 H 0.000000 32 C 3.516521 0.000000 33 H 4.996973 2.282244 0.000000 34 H 2.688396 2.319312 4.002408 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): 1.0135948 0.6318353 0.4726675 Leave Link 202 at Fri May 8 11:24:28 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 11:24:28 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= 436.959149702 ECS= 5.292236509 EG= 0.635751259 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 442.887137470 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 518.8951667131 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:24:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 11:24:28 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 11:24:29 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 11:24:29 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= 0.198323714952039 DIIS: error= 5.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.198323714952039 IErMin= 1 ErrMin= 5.19D-03 ErrMax= 5.19D-03 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.19D-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=9.10D-04 MaxDP=1.47D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.194078512930332 Delta-E= -0.004245202022 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.194078512930332 IErMin= 2 ErrMin= 2.40D-03 ErrMax= 2.40D-03 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: -0.578D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.564D+00 0.156D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.12D-04 MaxDP=1.11D-02 DE=-4.25D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.192844553831719 Delta-E= -0.001233959099 Rises=F Damp=F DIIS: error= 6.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.192844553831719 IErMin= 3 ErrMin= 6.17D-04 ErrMax= 6.17D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03 Coeff-Com: 0.267D+00-0.905D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.265D+00-0.899D+00 0.163D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=3.46D-03 DE=-1.23D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.192738261430577 Delta-E= -0.000106292401 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.192738261430577 IErMin= 4 ErrMin= 8.43D-05 ErrMax= 8.43D-05 EMaxC= 1.00D-01 BMatC= 6.34D-07 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.398D+00-0.830D+00 0.155D+01 Coeff: -0.113D+00 0.398D+00-0.830D+00 0.155D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=1.29D-03 DE=-1.06D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.192731309995679 Delta-E= -0.000006951435 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.192731309995679 IErMin= 5 ErrMin= 4.00D-05 ErrMax= 4.00D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 6.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-01-0.129D+00 0.290D+00-0.876D+00 0.168D+01 Coeff: 0.359D-01-0.129D+00 0.290D+00-0.876D+00 0.168D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=7.36D-04 DE=-6.95D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.192729503241935 Delta-E= -0.000001806754 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.192729503241935 IErMin= 6 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-02 0.264D-01-0.627D-01 0.295D+00-0.102D+01 0.177D+01 Coeff: -0.730D-02 0.264D-01-0.627D-01 0.295D+00-0.102D+01 0.177D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=3.83D-04 DE=-1.81D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.192728965310607 Delta-E= -0.000000537931 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.192728965310607 IErMin= 7 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 8.00D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.619D-02-0.125D-01 0.984D-02 0.915D-01-0.637D+00 Coeff-Com: 0.154D+01 Coeff: -0.182D-02 0.619D-02-0.125D-01 0.984D-02 0.915D-01-0.637D+00 Coeff: 0.154D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.16D-04 DE=-5.38D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.192728810574636 Delta-E= -0.000000154736 Rises=F Damp=F DIIS: error= 6.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.192728810574636 IErMin= 8 ErrMin= 6.89D-06 ErrMax= 6.89D-06 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 8.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-03-0.255D-02 0.522D-02-0.151D-01 0.602D-01-0.630D-01 Coeff-Com: -0.568D+00 0.158D+01 Coeff: 0.705D-03-0.255D-02 0.522D-02-0.151D-01 0.602D-01-0.630D-01 Coeff: -0.568D+00 0.158D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=1.45D-04 DE=-1.55D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.192728754919244 Delta-E= -0.000000055655 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.192728754919244 IErMin= 9 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 8.57D-10 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03-0.171D-02 0.428D-02-0.154D-01 0.301D-01 0.186D-01 Coeff-Com: -0.816D-01-0.535D+00 0.158D+01 Coeff: 0.461D-03-0.171D-02 0.428D-02-0.154D-01 0.301D-01 0.186D-01 Coeff: -0.816D-01-0.535D+00 0.158D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=9.07D-05 DE=-5.57D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.192728737897483 Delta-E= -0.000000017022 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.192728737897483 IErMin=10 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 8.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.864D-03 0.166D-02-0.159D-02-0.406D-02 0.234D-01 Coeff-Com: -0.538D-02-0.468D-01-0.377D+00 0.141D+01 Coeff: 0.246D-03-0.864D-03 0.166D-02-0.159D-02-0.406D-02 0.234D-01 Coeff: -0.538D-02-0.468D-01-0.377D+00 0.141D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=3.86D-05 DE=-1.70D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.192728734848174 Delta-E= -0.000000003049 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.192728734848174 IErMin=11 ErrMin= 5.39D-07 ErrMax= 5.39D-07 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-04-0.154D-03 0.245D-03-0.193D-03-0.140D-02 0.283D-02 Coeff-Com: 0.430D-02 0.950D-02-0.305D-01-0.319D+00 0.133D+01 Coeff: 0.535D-04-0.154D-03 0.245D-03-0.193D-03-0.140D-02 0.283D-02 Coeff: 0.430D-02 0.950D-02-0.305D-01-0.319D+00 0.133D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.69D-07 MaxDP=1.21D-05 DE=-3.05D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.192728734504499 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.192728734504499 IErMin=12 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-05 0.338D-05-0.116D-04 0.102D-03-0.384D-03-0.668D-04 Coeff-Com: 0.527D-03 0.167D-02 0.668D-03 0.291D-01-0.365D+00 0.133D+01 Coeff: -0.186D-05 0.338D-05-0.116D-04 0.102D-03-0.384D-03-0.668D-04 Coeff: 0.527D-03 0.167D-02 0.668D-03 0.291D-01-0.365D+00 0.133D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=2.82D-06 DE=-3.44D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.192728734473917 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 7.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.192728734473917 IErMin=13 ErrMin= 7.06D-08 ErrMax= 7.06D-08 EMaxC= 1.00D-01 BMatC= 3.20D-13 BMatP= 3.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-05-0.465D-05 0.673D-05 0.165D-04-0.846D-04 0.265D-03 Coeff-Com: -0.203D-03 0.458D-03-0.117D-02-0.928D-02 0.843D-01-0.514D+00 Coeff-Com: 0.144D+01 Coeff: 0.172D-05-0.465D-05 0.673D-05 0.165D-04-0.846D-04 0.265D-03 Coeff: -0.203D-03 0.458D-03-0.117D-02-0.928D-02 0.843D-01-0.514D+00 Coeff: 0.144D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=7.28D-07 DE=-3.06D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.192728734472325 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.192728734472325 IErMin=14 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 2.89D-14 BMatP= 3.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-06 0.285D-05-0.939D-05 0.318D-04-0.605D-04-0.153D-04 Coeff-Com: -0.652D-05-0.129D-03 0.536D-03 0.292D-02-0.270D-01 0.167D+00 Coeff-Com: -0.668D+00 0.152D+01 Coeff: -0.649D-06 0.285D-05-0.939D-05 0.318D-04-0.605D-04-0.153D-04 Coeff: -0.652D-05-0.129D-03 0.536D-03 0.292D-02-0.270D-01 0.167D+00 Coeff: -0.668D+00 0.152D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.29D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.192728734470848 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.76D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.192728734470848 IErMin=15 ErrMin= 6.76D-09 ErrMax= 6.76D-09 EMaxC= 1.00D-01 BMatC= 2.29D-15 BMatP= 2.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-07-0.320D-06 0.182D-05-0.626D-05 0.450D-05 0.380D-04 Coeff-Com: -0.379D-04 0.599D-04-0.104D-03-0.740D-03 0.731D-02-0.460D-01 Coeff-Com: 0.198D+00-0.646D+00 0.149D+01 Coeff: 0.338D-07-0.320D-06 0.182D-05-0.626D-05 0.450D-05 0.380D-04 Coeff: -0.379D-04 0.599D-04-0.104D-03-0.740D-03 0.731D-02-0.460D-01 Coeff: 0.198D+00-0.646D+00 0.149D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=5.83D-08 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=3.54D-09 MaxDP=5.83D-08 DE=-1.48D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.192728734471 A.U. after 16 cycles Convg = 0.3542D-08 -V/T = 1.0016 KE=-1.236719337890D+02 PE=-8.632925661075D+02 EE= 4.682620619179D+02 Leave Link 502 at Fri May 8 11:24:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:24:29 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:24:29 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.1754578000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:24:29 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 3.132D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:24:30 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 11:24:30 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= -230.851760380798 Leave Link 401 at Fri May 8 11:24:30 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 11:24:32 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000757 CU -0.000988 UV -0.001030 TOTAL -230.520504 ITN= 1 MaxIt= 64 E= -230.5177298017 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5218024984 DE=-4.07D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5228411059 DE=-1.04D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5231810560 DE=-3.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5233477118 DE=-1.67D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5234303946 DE=-8.27D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5234774997 DE=-4.71D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5235033919 DE=-2.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5235185283 DE=-1.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5235271651 DE=-8.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5235322300 DE=-5.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5235351608 DE=-2.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5235368760 DE=-1.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5235378718 DE=-9.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5235384515 DE=-5.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5235387868 DE=-3.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5235389801 DE=-1.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5235390905 DE=-1.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5235391530 DE=-6.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5235391879 DE=-3.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5235392068 DE=-1.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5235392168 DE=-1.00D-08 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5942420565 ( 1) 0.8315283 ( 3)-0.2630043 ( 13)-0.2217971 ( 31)-0.2136573 ( 64) 0.1499174 ( 2) 0.1479076 ( 17) 0.1271169 ( 36) 0.1173447 ( 9)-0.1041542 ( 101)-0.0839471 ( 67) 0.0737877 ( 78)-0.0592138 ( 105)-0.0562199 ( 73) 0.0522839 ( 43)-0.0495333 ( 42)-0.0474239 ( 41) 0.0469150 ( 69)-0.0441945 ( 142)-0.0422519 ( 62)-0.0418153 ( 48)-0.0363306 ( 60)-0.0358024 ( 23) 0.0355691 ( 171) 0.0353467 ( 160) 0.0343720 ( 6) 0.0338021 ( 135) 0.0333932 ( 30)-0.0310978 ( 57)-0.0307340 ( 88) 0.0293681 ( 84) 0.0272642 ( 85) 0.0243969 ( 40)-0.0234153 ( 4)-0.0228082 ( 10)-0.0226654 ( 116) 0.0225747 ( 20) 0.0217415 ( 50)-0.0215639 ( 29)-0.0211684 ( 93) 0.0211595 ( 11)-0.0205580 ( 145) 0.0201049 ( 14)-0.0196971 ( 53)-0.0184399 ( 33) 0.0179684 ( 51)-0.0177484 ( 120)-0.0170474 ( 55)-0.0166460 ( 22)-0.0164058 ( 163)-0.0160707 ( ( 2) EIGENVALUE -230.5235392218 ( 4) 0.7512483 ( 5)-0.3062775 ( 6)-0.2569983 ( 20) 0.1894755 ( 7)-0.1863200 ( 24) 0.1423553 ( 47)-0.1383992 ( 22) 0.1332072 ( 21)-0.1210233 ( 37) 0.1009636 ( 49)-0.0932550 ( 19)-0.0907940 ( 45) 0.0853228 ( 70)-0.0843190 ( 71)-0.0822580 ( 106) 0.0748319 ( 113) 0.0745140 ( 76) 0.0696349 ( 137)-0.0683679 ( 52)-0.0676678 ( 16) 0.0661959 ( 25) 0.0578188 ( 58) 0.0574655 ( 99)-0.0568577 ( 26) 0.0476465 ( 72)-0.0473526 ( 39)-0.0460415 ( 44) 0.0448306 ( 103) 0.0430304 ( 61)-0.0422940 ( 32)-0.0396747 ( 166)-0.0389124 ( 56) 0.0383904 ( 108)-0.0382568 ( 112) 0.0376996 ( 18) 0.0367628 ( 125)-0.0352325 ( 154)-0.0350187 ( 66) 0.0347478 ( 2) 0.0343709 ( 35)-0.0321453 ( 107)-0.0302426 ( 150) 0.0295363 ( 123)-0.0291854 ( 124) 0.0282435 ( 149) 0.0281666 ( 63) 0.0280240 ( 173)-0.0270947 ( 168)-0.0264499 ( 77) 0.0259342 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185731D+01 2 0.601722D-03 0.110492D+01 3 -0.217477D-01 0.297015D-01 0.161081D+01 4 -0.523669D-01 -0.564784D-01 -0.265346D+00 0.935801D+00 5 0.134775D-01 -0.212728D+00 -0.392672D-01 0.671694D-02 0.344341D+00 6 -0.896075D-02 -0.100369D-01 0.730173D-01 -0.421850D-01 0.335608D-02 6 6 0.146810D+00 Density Matrix for State 1 1 2 3 4 5 1 0.190817D+01 2 -0.601568D-03 0.175539D+01 3 0.217475D-01 -0.297014D-01 0.170971D+01 4 0.523670D-01 0.564786D-01 0.265346D+00 0.290594D+00 5 -0.134775D-01 0.212728D+00 0.392671D-01 -0.671689D-02 0.240778D+00 6 0.896084D-02 0.100369D-01 -0.730173D-01 0.421849D-01 -0.335617D-02 6 6 0.953491D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.188274D+01 2 0.768491D-07 0.143016D+01 3 -0.749781D-07 0.568953D-07 0.166026D+01 4 0.607353D-07 0.833872D-07 0.238435D-07 0.613197D+00 5 -0.443752D-08 -0.119346D-06 -0.441660D-07 0.252019D-07 0.292559D+00 6 0.451531D-07 0.519485D-08 0.231812D-07 -0.798486D-07 -0.465329D-07 6 6 0.121079D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:27:13 2009, MaxMem= 157286400 cpu: 157.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:27:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:27:13 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0707028 Derivative Coupling 0.0006315795 -0.0000713862 0.0020224624 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003247073 0.0005367571 0.0012220501 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0162006405 0.0182075708 0.0517034469 -0.0627917422 -0.0049236147 -0.0131069735 0.0440754768 -0.0147239747 -0.0418655021 0.0488654456 -0.0278117432 -0.0363971948 0.0015120610 -0.0071716478 0.0025357679 -0.0612034936 0.0053566197 -0.0169430796 -0.0016393341 0.0075242016 -0.0018358586 0.0130570564 0.0225366318 0.0484769499 -0.0007192415 0.0016691019 0.0022584860 0.0016868442 -0.0011285163 0.0019294455 Unscaled Gradient Difference -0.0008429497 0.0009685611 0.0001378271 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005956888 -0.0001697902 0.0000805529 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0060334801 0.0087894838 0.0123793622 -0.0322372601 -0.0034676177 0.0065049362 -0.0159919569 -0.0055441147 -0.0044074844 0.0223838085 0.0226213692 -0.0426910658 0.0002318054 -0.0068897600 0.0026780397 0.0194289011 0.0391872891 -0.0002932959 -0.0001170609 -0.0054645912 0.0020466801 0.0070187577 -0.0762007018 0.0328013955 0.0009287279 0.0103833673 -0.0122230416 0.0046350182 0.0157865052 0.0029860941 Gradient of iOther State 0.0342109006 -0.0110858689 -0.0003135124 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0037166206 0.0074137379 -0.0013510200 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0765105868 -0.0036166714 -0.0327364271 0.0130155120 -0.0165834027 -0.0491608179 0.0573654566 0.0162324084 0.0507093620 -0.0476130788 -0.0832167373 0.0360391666 0.0001427927 0.0088317825 -0.0032080212 -0.0601532707 -0.0752924249 0.0561249420 0.0006408050 0.0083976577 -0.0047231663 -0.0617371470 0.1636298363 -0.0584682856 -0.0030699343 -0.0031217951 0.0104979355 -0.0055960023 -0.0115885225 -0.0034101555 Gradient of iVec State. 0.0333679509 -0.0101173079 -0.0001756854 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0031209319 0.0072439476 -0.0012704671 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0704771067 0.0051728124 -0.0203570650 -0.0192217481 -0.0200510203 -0.0426558817 0.0413734998 0.0106882936 0.0463018776 -0.0252292702 -0.0605953681 -0.0066518992 0.0003745981 0.0019420225 -0.0005299815 -0.0407243696 -0.0361051358 0.0558316461 0.0005237441 0.0029330665 -0.0026764863 -0.0547183893 0.0874291344 -0.0256668901 -0.0021412064 0.0072615722 -0.0017251062 -0.0009609841 0.0041979827 -0.0004240613 The angle between DerCp and UGrDif has cos= 0.180 and it is: 1.390 rad or : 79.65 degrees. The length**2 of DerCp is:0.0230 and GrDif is:0.0140 But the length of DerCp is:0.1518 and GrDif is:0.1182 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1518) and UGrDif(L=0.1182) is 79.65 degs Angle of Force (L=0.1873) and UGrDif(L=0.1182) is 125.41 degs Angle of Force (L=0.1873) and DerCp (L=0.1518) is 82.17 degs Projected Gradient of iVec State. 0.0323409410 -0.0091377749 -0.0006592038 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0026314579 0.0069115772 -0.0015653244 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0595467891 0.0082835373 -0.0239618570 -0.0318532162 -0.0219707309 -0.0322074856 0.0120544428 0.0097188338 0.0547739072 -0.0180725335 -0.0297056394 -0.0377082170 0.0001404151 -0.0026723804 0.0013408082 -0.0027580981 0.0009993919 0.0607339434 0.0009103833 -0.0047758294 -0.0000902412 -0.0517800536 0.0051798920 -0.0080907986 -0.0010025197 0.0170165315 -0.0145026562 0.0031049079 0.0201525914 0.0019371250 Projected Ivec Gradient: RMS= 0.01442 MAX= 0.06073 Leave Link 1003 at Fri May 8 11:28:07 2009, MaxMem= 157286400 cpu: 53.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.087429134 RMS 0.018544205 Leave Link 716 at Fri May 8 11:28:07 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 11:28:08 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.172524463 ECS= 1.886414872 EG= 0.230500301 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 85.289439636 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 116.5738614708 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:28:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 11:28:11 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 11:28:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:28:12 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= 0.244916583754034 DIIS: error= 5.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.244916583754034 IErMin= 1 ErrMin= 5.21D-03 ErrMax= 5.21D-03 EMaxC= 1.00D-01 BMatC= 9.57D-04 BMatP= 9.57D-04 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.26D-03 MaxDP=1.50D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.240851667006439 Delta-E= -0.004064916748 Rises=F Damp=F DIIS: error= 2.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.240851667006439 IErMin= 2 ErrMin= 2.43D-03 ErrMax= 2.43D-03 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 9.57D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: -0.603D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D+00 0.159D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.81D-03 MaxDP=1.17D-02 DE=-4.06D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.239635416273089 Delta-E= -0.001216250733 Rises=F Damp=F DIIS: error= 5.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.239635416273089 IErMin= 3 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: 0.293D+00-0.949D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.291D+00-0.943D+00 0.165D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=6.23D-04 MaxDP=3.46D-03 DE=-1.22D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.239541157647011 Delta-E= -0.000094258626 Rises=F Damp=F DIIS: error= 7.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.239541157647011 IErMin= 4 ErrMin= 7.26D-05 ErrMax= 7.26D-05 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D+00 0.558D+00-0.107D+01 0.168D+01 Coeff: -0.168D+00 0.558D+00-0.107D+01 0.168D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=1.07D-03 DE=-9.43D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.239535713394531 Delta-E= -0.000005444252 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.239535713394531 IErMin= 5 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 8.09D-08 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-01-0.248D+00 0.491D+00-0.105D+01 0.174D+01 Coeff: 0.737D-01-0.248D+00 0.491D+00-0.105D+01 0.174D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=8.21D-05 MaxDP=5.86D-04 DE=-5.44D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.239534329939858 Delta-E= -0.000001383455 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.239534329939858 IErMin= 6 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 8.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-01 0.101D+00-0.204D+00 0.538D+00-0.142D+01 0.201D+01 Coeff: -0.298D-01 0.101D+00-0.204D+00 0.538D+00-0.142D+01 0.201D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=4.23D-04 DE=-1.38D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.239533831307355 Delta-E= -0.000000498633 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.239533831307355 IErMin= 7 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.390D-01 0.805D-01-0.252D+00 0.804D+00-0.162D+01 Coeff-Com: 0.201D+01 Coeff: 0.113D-01-0.390D-01 0.805D-01-0.252D+00 0.804D+00-0.162D+01 Coeff: 0.201D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=2.57D-04 DE=-4.99D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.239533691574636 Delta-E= -0.000000139733 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.239533691574636 IErMin= 8 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 5.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-02-0.142D-01 0.271D-01-0.381D-01 0.185D-01 0.217D+00 Coeff-Com: -0.101D+01 0.180D+01 Coeff: 0.428D-02-0.142D-01 0.271D-01-0.381D-01 0.185D-01 0.217D+00 Coeff: -0.101D+01 0.180D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.35D-04 DE=-1.40D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.239533660188570 Delta-E= -0.000000031386 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.239533660188570 IErMin= 9 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-03 0.256D-02-0.523D-02 0.150D-01-0.575D-01 0.819D-01 Coeff-Com: 0.130D+00-0.764D+00 0.160D+01 Coeff: -0.746D-03 0.256D-02-0.523D-02 0.150D-01-0.575D-01 0.819D-01 Coeff: 0.130D+00-0.764D+00 0.160D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.99D-06 MaxDP=4.35D-05 DE=-3.14D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.239533656818963 Delta-E= -0.000000003370 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.239533656818963 IErMin=10 ErrMin= 5.03D-07 ErrMax= 5.03D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.758D-03-0.255D-02 0.504D-02-0.120D-01 0.359D-01-0.580D-01 Coeff-Com: 0.226D-02 0.232D+00-0.800D+00 0.160D+01 Coeff: 0.758D-03-0.255D-02 0.504D-02-0.120D-01 0.359D-01-0.580D-01 Coeff: 0.226D-02 0.232D+00-0.800D+00 0.160D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=9.41D-06 DE=-3.37D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.239533656601310 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.239533656601310 IErMin=11 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 9.06D-13 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03 0.853D-03-0.171D-02 0.439D-02-0.144D-01 0.253D-01 Coeff-Com: -0.839D-02-0.731D-01 0.287D+00-0.740D+00 0.152D+01 Coeff: -0.252D-03 0.853D-03-0.171D-02 0.439D-02-0.144D-01 0.253D-01 Coeff: -0.839D-02-0.731D-01 0.287D+00-0.740D+00 0.152D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=1.25D-06 DE=-2.18D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.239533656593096 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.239533656593096 IErMin=12 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 4.96D-14 BMatP= 9.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.425D-03 0.842D-03-0.202D-02 0.618D-02-0.104D-01 Coeff-Com: 0.261D-02 0.317D-01-0.118D+00 0.307D+00-0.761D+00 0.154D+01 Coeff: 0.126D-03-0.425D-03 0.842D-03-0.202D-02 0.618D-02-0.104D-01 Coeff: 0.261D-02 0.317D-01-0.118D+00 0.307D+00-0.761D+00 0.154D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=2.76D-07 DE=-8.21D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.239533656592613 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.239533656592613 IErMin=13 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 3.70D-15 BMatP= 4.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-04 0.154D-03-0.307D-03 0.753D-03-0.234D-02 0.399D-02 Coeff-Com: -0.144D-02-0.105D-01 0.406D-01-0.108D+00 0.286D+00-0.774D+00 Coeff-Com: 0.157D+01 Coeff: -0.459D-04 0.154D-03-0.307D-03 0.753D-03-0.234D-02 0.399D-02 Coeff: -0.144D-02-0.105D-01 0.406D-01-0.108D+00 0.286D+00-0.774D+00 Coeff: 0.157D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=8.26D-08 DE=-4.83D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.239533656592727 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.23D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.239533656592613 IErMin=14 ErrMin= 2.23D-09 ErrMax= 2.23D-09 EMaxC= 1.00D-01 BMatC= 2.98D-16 BMatP= 3.70D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-05-0.328D-04 0.644D-04-0.144D-03 0.423D-03-0.671D-03 Coeff-Com: 0.653D-04 0.239D-02-0.830D-02 0.218D-01-0.596D-01 0.190D+00 Coeff-Com: -0.629D+00 0.148D+01 Coeff: 0.982D-05-0.328D-04 0.644D-04-0.144D-03 0.423D-03-0.671D-03 Coeff: 0.653D-04 0.239D-02-0.830D-02 0.218D-01-0.596D-01 0.190D+00 Coeff: -0.629D+00 0.148D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.37D-09 MaxDP=2.00D-08 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.37D-09 MaxDP=2.00D-08 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.239533656593 A.U. after 15 cycles Convg = 0.3369D-08 -V/T = 1.0049 KE=-4.911642197797D+01 PE=-1.637509942786D+02 EE= 9.653308844244D+01 Leave Link 502 at Fri May 8 11:28:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:28:13 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: 0.239533656593 ONIOM: gridpoint 2 method: high system: model energy: -230.523539221824 ONIOM: gridpoint 3 method: low system: real energy: 0.192728734471 ONIOM: extrapolated energy = -230.570344143946 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1521) and UGrDif(L=0.1180) is 79.54 degs Angle of Force (L=0.1816) and UGrDif(L=0.1180) is 125.58 degs Angle of Force (L=0.1816) and DerCp (L=0.1521) is 81.89 degs Conical Intersection: SCoef= 1.19807202 EDif= -0.07070283 (' Scaled Projected Gradient of iVec State. ') 0.0226944739 -0.0057903346 -0.0003570759 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0013973583 0.0048594022 -0.0010628613 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0519497758 0.0205074914 -0.0097116196 -0.0698812739 -0.0260577505 -0.0245831823 -0.0066668191 0.0031713473 0.0495112882 0.0083421262 -0.0031577347 -0.0879788098 0.0004158807 -0.0107878460 0.0044947980 0.0199720949 0.0470906795 0.0603567664 0.0007696054 -0.0111874092 0.0023129907 -0.0348452526 -0.0865916503 0.0304371594 0.0000882186 0.0292297116 -0.0288716605 0.0085585284 0.0387140936 0.0054522066 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:28:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022694474 0.005790335 0.000357076 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.001397358 -0.004859402 0.001062861 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.051949776 -0.020507491 0.009711620 26 6 0.069881274 0.026057751 0.024583182 27 6 0.006666819 -0.003171347 -0.049511288 28 6 -0.008342126 0.003157735 0.087978810 29 1 -0.000415881 0.010787846 -0.004494798 30 6 -0.019972095 -0.047090679 -0.060356766 31 1 -0.000769605 0.011187409 -0.002312991 32 6 0.034845253 0.086591650 -0.030437159 33 1 -0.000088219 -0.029229712 0.028871660 34 1 -0.008558528 -0.038714094 -0.005452207 ------------------------------------------------------------------- Cartesian Forces: Max 0.087978810 RMS 0.019737773 Leave Link 716 at Fri May 8 11:28:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075545298 RMS 0.013637273 Search for a local minimum. Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00450 0.00496 0.00596 0.00721 0.01086 Eigenvalues --- 0.01291 0.01638 0.01757 0.01872 0.01909 Eigenvalues --- 0.02164 0.02205 0.02473 0.02936 0.03130 Eigenvalues --- 0.03524 0.03550 0.03661 0.03774 0.04425 Eigenvalues --- 0.04663 0.04806 0.04892 0.04911 0.04984 Eigenvalues --- 0.05096 0.05150 0.05881 0.06222 0.06569 Eigenvalues --- 0.06695 0.07164 0.08391 0.08399 0.08411 Eigenvalues --- 0.08458 0.08500 0.08754 0.08762 0.09357 Eigenvalues --- 0.09793 0.10192 0.11057 0.12180 0.12264 Eigenvalues --- 0.12326 0.12375 0.12648 0.13330 0.14220 Eigenvalues --- 0.14817 0.15891 0.15958 0.16583 0.19420 Eigenvalues --- 0.20243 0.21040 0.21854 0.21933 0.23190 Eigenvalues --- 0.23819 0.28511 0.29208 0.29335 0.29722 Eigenvalues --- 0.30064 0.30156 0.30306 0.31189 0.31190 Eigenvalues --- 0.31276 0.31276 0.31284 0.31285 0.31289 Eigenvalues --- 0.31289 0.31333 0.31339 0.31342 0.31345 Eigenvalues --- 0.31387 0.31387 0.31451 0.31452 0.32496 Eigenvalues --- 0.34878 0.36483 0.36488 0.36495 0.36500 Eigenvalues --- 0.38724 0.42391 0.44183 0.45873 0.46871 Eigenvalues --- 18.453381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 54.78 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.127 Iteration 1 RMS(Cart)= 0.02918528 RMS(Int)= 0.00081231 Iteration 2 RMS(Cart)= 0.00118778 RMS(Int)= 0.00039615 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00039615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12190 0.00001 0.00000 0.00000 0.00000 2.12190 R2 2.12172 -0.00001 0.00000 0.00000 0.00000 2.12172 R3 2.88966 0.00025 0.00000 -0.00062 -0.00062 2.88903 R4 2.71216 0.02204 0.00000 0.02126 0.02133 2.73349 R5 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 R6 2.12064 0.00000 0.00000 0.00000 0.00000 2.12063 R7 2.87027 -0.00003 0.00000 -0.00029 -0.00034 2.86994 R8 2.12163 -0.00001 0.00000 -0.00001 -0.00001 2.12162 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.87273 0.00094 0.00000 0.00000 -0.00006 2.87267 R11 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 R12 2.12354 0.00001 0.00000 0.00001 0.00001 2.12355 R13 2.86659 0.00001 0.00000 0.00003 -0.00003 2.86656 R14 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 R15 2.12351 -0.00001 0.00000 -0.00001 -0.00001 2.12350 R16 2.87295 0.00087 0.00000 0.00019 0.00013 2.87308 R17 2.12166 0.00001 0.00000 0.00000 0.00000 2.12166 R18 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 R19 2.87121 -0.00002 0.00000 0.00034 0.00030 2.87151 R20 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 R21 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 R22 2.89301 0.00012 0.00000 0.00029 0.00030 2.89331 R23 2.12189 -0.00001 0.00000 0.00000 0.00000 2.12189 R24 2.12174 0.00000 0.00000 0.00000 0.00000 2.12175 R25 2.79580 -0.00072 0.00000 0.00213 0.00220 2.79800 R26 2.80364 -0.07555 0.00000 0.03254 0.03286 2.83651 R27 2.81202 -0.05997 0.00000 0.03178 0.03199 2.84400 R28 2.83318 0.02918 0.00000 0.05622 0.05630 2.88948 R29 2.02967 0.00051 0.00000 -0.00158 -0.00158 2.02809 R30 2.93063 0.00119 0.00000 0.05487 0.05480 2.98544 R31 2.02623 0.00108 0.00000 -0.00216 -0.00216 2.02408 R32 2.94096 -0.02987 0.00000 0.02760 0.02725 2.96821 R33 2.03128 -0.00422 0.00000 -0.00033 -0.00033 2.03095 R34 2.97924 -0.03291 0.00000 0.00112 0.00107 2.98032 R35 2.03019 -0.00461 0.00000 -0.00030 -0.00030 2.02988 A1 1.86942 0.00053 0.00000 0.00070 0.00067 1.87010 A2 1.90932 -0.00066 0.00000 0.00054 0.00065 1.90997 A3 2.05586 -0.00160 0.00000 -0.00049 -0.00044 2.05542 A4 1.89310 -0.00151 0.00000 0.00066 0.00068 1.89378 A5 2.07110 0.00003 0.00000 0.00148 0.00151 2.07262 A6 1.64288 0.00329 0.00000 -0.00328 -0.00347 1.63941 A7 1.89976 0.00001 0.00000 -0.00090 -0.00093 1.89883 A8 1.86674 -0.00183 0.00000 0.00178 0.00189 1.86863 A9 2.01015 0.00297 0.00000 -0.00189 -0.00202 2.00814 A10 1.86974 0.00044 0.00000 0.00034 0.00033 1.87007 A11 1.91208 -0.00158 0.00000 -0.00103 -0.00099 1.91110 A12 1.90004 -0.00013 0.00000 0.00192 0.00195 1.90199 A13 1.90205 -0.00002 0.00000 -0.00011 -0.00005 1.90200 A14 1.89849 -0.00009 0.00000 0.00062 0.00068 1.89917 A15 1.97342 0.00016 0.00000 -0.00107 -0.00126 1.97216 A16 1.86377 0.00004 0.00000 0.00014 0.00011 1.86388 A17 1.92518 0.00090 0.00000 -0.00045 -0.00046 1.92472 A18 1.89756 -0.00101 0.00000 0.00095 0.00107 1.89863 A19 1.91176 -0.00155 0.00000 -0.00024 -0.00012 1.91164 A20 1.90530 0.00011 0.00000 0.00022 0.00020 1.90550 A21 1.96776 0.00242 0.00000 0.00016 0.00000 1.96776 A22 1.86318 0.00036 0.00000 -0.00014 -0.00016 1.86302 A23 1.91091 -0.00076 0.00000 -0.00013 -0.00007 1.91084 A24 1.90197 -0.00068 0.00000 0.00011 0.00015 1.90212 A25 1.90897 -0.00022 0.00000 -0.00132 -0.00132 1.90765 A26 1.90398 -0.00006 0.00000 0.00113 0.00112 1.90511 A27 1.96757 0.00048 0.00000 0.00048 0.00048 1.96804 A28 1.86356 0.00008 0.00000 -0.00011 -0.00011 1.86346 A29 1.91057 -0.00097 0.00000 -0.00094 -0.00087 1.90970 A30 1.90629 0.00069 0.00000 0.00074 0.00067 1.90696 A31 1.92775 0.00019 0.00000 0.00130 0.00134 1.92908 A32 1.89317 -0.00118 0.00000 -0.00188 -0.00175 1.89142 A33 1.97738 0.00168 0.00000 0.00135 0.00107 1.97845 A34 1.86285 0.00026 0.00000 -0.00037 -0.00042 1.86243 A35 1.90442 -0.00047 0.00000 0.00129 0.00137 1.90579 A36 1.89447 -0.00057 0.00000 -0.00188 -0.00178 1.89269 A37 1.89393 -0.00028 0.00000 -0.00151 -0.00148 1.89245 A38 1.91446 -0.00090 0.00000 0.00021 0.00020 1.91467 A39 2.01104 0.00200 0.00000 0.00281 0.00276 2.01380 A40 1.86823 0.00030 0.00000 -0.00055 -0.00056 1.86767 A41 1.87054 -0.00129 0.00000 -0.00186 -0.00181 1.86873 A42 1.90012 0.00008 0.00000 0.00063 0.00060 1.90071 A43 1.90231 -0.00049 0.00000 -0.00047 -0.00039 1.90192 A44 1.88504 -0.00097 0.00000 -0.00082 -0.00083 1.88421 A45 1.95736 0.00252 0.00000 0.00268 0.00257 1.95993 A46 1.86721 0.00033 0.00000 -0.00024 -0.00025 1.86696 A47 1.92551 -0.00105 0.00000 -0.00049 -0.00048 1.92503 A48 1.92373 -0.00045 0.00000 -0.00080 -0.00075 1.92298 A49 2.13001 0.01333 0.00000 0.01203 0.01229 2.14229 A50 2.13300 0.01412 0.00000 0.01412 0.01432 2.14732 A51 2.01204 -0.02611 0.00000 -0.02690 -0.02737 1.98467 A52 2.08212 0.00376 0.00000 -0.01760 -0.01825 2.06386 A53 2.09909 -0.00067 0.00000 0.00861 0.00889 2.10798 A54 2.09930 -0.00248 0.00000 0.00976 0.01007 2.10937 A55 2.03075 0.00846 0.00000 -0.00785 -0.00876 2.02199 A56 2.11894 -0.00076 0.00000 0.01170 0.01216 2.13110 A57 2.12713 -0.00662 0.00000 -0.00368 -0.00324 2.12389 A58 1.96767 0.00619 0.00000 -0.00774 -0.00899 1.95867 A59 2.11529 -0.00349 0.00000 -0.00698 -0.00640 2.10889 A60 2.08006 -0.00646 0.00000 0.00839 0.00897 2.08903 A61 1.96692 0.00779 0.00000 -0.01156 -0.01272 1.95420 A62 2.11799 -0.00282 0.00000 0.00278 0.00289 2.12088 A63 2.11008 -0.00876 0.00000 -0.01138 -0.01146 2.09862 A64 2.06666 0.01248 0.00000 -0.02968 -0.03070 2.03596 A65 1.95332 0.02771 0.00000 -0.00733 -0.00960 1.94372 A66 1.64386 -0.07154 0.00000 -0.07999 -0.08248 1.56138 D1 -2.81285 0.00075 0.00000 0.01094 0.01090 -2.80195 D2 -0.79819 0.00031 0.00000 0.01182 0.01180 -0.78639 D3 1.31571 0.00070 0.00000 0.01437 0.01438 1.33009 D4 -0.77929 0.00018 0.00000 0.01244 0.01244 -0.76685 D5 1.23537 -0.00026 0.00000 0.01332 0.01334 1.24870 D6 -2.93392 0.00013 0.00000 0.01587 0.01591 -2.91800 D7 1.35148 0.00121 0.00000 0.01281 0.01277 1.36425 D8 -2.91705 0.00077 0.00000 0.01370 0.01367 -2.90337 D9 -0.80314 0.00116 0.00000 0.01624 0.01625 -0.78689 D10 2.30704 -0.03274 0.00000 -0.06112 -0.06129 2.24574 D11 0.42410 0.03233 0.00000 0.06446 0.06473 0.48883 D12 0.00583 -0.03172 0.00000 -0.06345 -0.06369 -0.05785 D13 -1.87710 0.03335 0.00000 0.06212 0.06234 -1.81477 D14 -1.97803 -0.03201 0.00000 -0.06264 -0.06279 -2.04082 D15 2.42222 0.03306 0.00000 0.06294 0.06324 2.48546 D16 -0.43952 0.00081 0.00000 -0.00764 -0.00770 -0.44721 D17 -2.46534 0.00083 0.00000 -0.00809 -0.00818 -2.47351 D18 1.70807 0.00206 0.00000 -0.00903 -0.00919 1.69888 D19 -2.58760 -0.00011 0.00000 -0.00425 -0.00422 -2.59182 D20 1.66976 -0.00009 0.00000 -0.00470 -0.00470 1.66506 D21 -0.44002 0.00114 0.00000 -0.00564 -0.00571 -0.44573 D22 1.65618 0.00033 0.00000 -0.00517 -0.00517 1.65102 D23 -0.36964 0.00035 0.00000 -0.00562 -0.00565 -0.37528 D24 -2.47942 0.00158 0.00000 -0.00656 -0.00666 -2.48608 D25 1.69360 -0.00052 0.00000 0.00121 0.00125 1.69485 D26 -0.34073 -0.00014 0.00000 0.00139 0.00140 -0.33933 D27 -2.45716 -0.00095 0.00000 0.00099 0.00107 -2.45609 D28 -2.45487 0.00023 0.00000 -0.00001 -0.00005 -2.45492 D29 1.79398 0.00061 0.00000 0.00016 0.00011 1.79409 D30 -0.32245 -0.00020 0.00000 -0.00024 -0.00023 -0.32268 D31 -0.41670 0.00019 0.00000 0.00046 0.00046 -0.41625 D32 -2.45104 0.00057 0.00000 0.00064 0.00061 -2.45043 D33 1.71572 -0.00024 0.00000 0.00024 0.00028 1.71599 D34 -1.41928 0.00104 0.00000 0.00312 0.00303 -1.41625 D35 0.61319 0.00097 0.00000 0.00288 0.00279 0.61598 D36 2.73405 0.00211 0.00000 0.00494 0.00475 2.73880 D37 0.71362 0.00016 0.00000 0.00282 0.00282 0.71644 D38 2.74609 0.00009 0.00000 0.00259 0.00258 2.74867 D39 -1.41623 0.00124 0.00000 0.00465 0.00454 -1.41169 D40 2.74558 -0.00022 0.00000 0.00265 0.00267 2.74825 D41 -1.50514 -0.00028 0.00000 0.00241 0.00243 -1.50271 D42 0.61573 0.00086 0.00000 0.00447 0.00439 0.62012 D43 -0.34240 -0.00020 0.00000 -0.00991 -0.00990 -0.35230 D44 1.69353 -0.00048 0.00000 -0.01073 -0.01068 1.68285 D45 -2.48494 -0.00094 0.00000 -0.01355 -0.01347 -2.49841 D46 -2.47135 0.00046 0.00000 -0.00787 -0.00792 -2.47927 D47 -0.43542 0.00018 0.00000 -0.00870 -0.00870 -0.44412 D48 1.66930 -0.00029 0.00000 -0.01151 -0.01149 1.65781 D49 1.77716 0.00052 0.00000 -0.00763 -0.00768 1.76948 D50 -2.47010 0.00024 0.00000 -0.00846 -0.00846 -2.47856 D51 -0.36538 -0.00022 0.00000 -0.01127 -0.01125 -0.37663 D52 -2.45265 0.00111 0.00000 0.01234 0.01228 -2.44037 D53 -0.41723 0.00081 0.00000 0.01093 0.01088 -0.40635 D54 1.73387 0.00167 0.00000 0.01400 0.01388 1.74775 D55 1.67514 0.00004 0.00000 0.00875 0.00877 1.68391 D56 -2.57262 -0.00026 0.00000 0.00734 0.00737 -2.56525 D57 -0.42153 0.00060 0.00000 0.01041 0.01037 -0.41115 D58 -0.34867 0.00030 0.00000 0.00952 0.00951 -0.33916 D59 1.68676 0.00000 0.00000 0.00812 0.00811 1.69487 D60 -2.44533 0.00086 0.00000 0.01119 0.01111 -2.43423 D61 1.28308 0.00024 0.00000 -0.00387 -0.00383 1.27925 D62 -2.97739 -0.00015 0.00000 -0.00484 -0.00478 -2.98217 D63 -0.85423 0.00023 0.00000 -0.00471 -0.00466 -0.85889 D64 -0.82637 0.00027 0.00000 -0.00237 -0.00238 -0.82875 D65 1.19635 -0.00013 0.00000 -0.00334 -0.00333 1.19301 D66 -2.96368 0.00025 0.00000 -0.00321 -0.00321 -2.96689 D67 -2.84142 0.00056 0.00000 -0.00106 -0.00108 -2.84250 D68 -0.81870 0.00017 0.00000 -0.00203 -0.00203 -0.82073 D69 1.30446 0.00054 0.00000 -0.00190 -0.00191 1.30255 D70 1.78070 0.00517 0.00000 -0.00413 -0.00414 1.77656 D71 -1.21766 -0.00452 0.00000 0.00455 0.00471 -1.21295 D72 -0.34338 0.00480 0.00000 -0.00503 -0.00507 -0.34845 D73 2.94144 -0.00489 0.00000 0.00366 0.00378 2.94522 D74 -2.40163 0.00532 0.00000 -0.00394 -0.00401 -2.40564 D75 0.88320 -0.00437 0.00000 0.00474 0.00484 0.88804 D76 -2.80948 -0.00393 0.00000 0.00823 0.00813 -2.80135 D77 0.25373 0.00490 0.00000 0.01988 0.01973 0.27345 D78 0.19815 0.00799 0.00000 0.00303 0.00292 0.20107 D79 -3.02183 0.01681 0.00000 0.01468 0.01452 -3.00731 D80 2.82261 0.00397 0.00000 -0.01077 -0.01081 2.81180 D81 -0.20013 -0.00565 0.00000 -0.01195 -0.01201 -0.21214 D82 -0.18476 -0.00790 0.00000 -0.00537 -0.00541 -0.19017 D83 3.07568 -0.01751 0.00000 -0.00656 -0.00660 3.06908 D84 0.59102 0.03446 0.00000 0.05885 0.05854 0.64956 D85 -3.06254 0.02539 0.00000 0.04897 0.04887 -3.01366 D86 -2.47218 0.02555 0.00000 0.04725 0.04699 -2.42519 D87 0.15745 0.01648 0.00000 0.03737 0.03732 0.19477 D88 -0.59909 -0.03669 0.00000 -0.06070 -0.06071 -0.65980 D89 2.97815 -0.02583 0.00000 -0.01064 -0.01080 2.96735 D90 2.42305 -0.02659 0.00000 -0.05838 -0.05838 2.36467 D91 -0.28290 -0.01573 0.00000 -0.00832 -0.00847 -0.29137 D92 3.00719 -0.02111 0.00000 -0.01944 -0.02058 2.98661 D93 -1.22146 -0.02988 0.00000 -0.09104 -0.08959 -1.31105 D94 0.36619 -0.01309 0.00000 -0.00494 -0.00616 0.36003 D95 2.42073 -0.02187 0.00000 -0.07654 -0.07517 2.34556 D96 -2.90771 0.01810 0.00000 0.00834 0.00845 -2.89926 D97 1.22987 0.03201 0.00000 0.08664 0.08487 1.31474 D98 -0.19954 0.00893 0.00000 -0.03749 -0.03671 -0.23625 D99 -2.34515 0.02284 0.00000 0.04081 0.03971 -2.30544 Item Value Threshold Converged? Maximum Force 0.075545 0.000450 NO RMS Force 0.013637 0.000300 NO Maximum Displacement 0.184383 0.001800 NO RMS Displacement 0.029414 0.001200 NO Predicted change in Energy=-3.122386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:28:13 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812423 0.258977 0.877735 2 1 0 -3.015439 0.492130 1.957201 3 1 0 -3.629976 -0.426324 0.527639 4 6 0 -2.875701 1.548080 0.058302 5 1 0 -3.029931 1.283205 -1.020760 6 1 0 -3.788016 2.107988 0.395198 7 6 0 -1.663811 2.453908 0.189687 8 1 0 -1.170603 2.262520 1.179941 9 1 0 -2.009454 3.521584 0.200581 10 6 0 -0.663205 2.274859 -0.940620 11 1 0 -0.833244 3.062648 -1.719964 12 1 0 -0.841956 1.283293 -1.438238 13 6 0 0.775940 2.335973 -0.465039 14 1 0 1.083922 3.408096 -0.352889 15 1 0 0.847319 1.869775 0.554905 16 6 0 1.737402 1.629836 -1.407630 17 1 0 1.185421 0.902134 -2.060549 18 1 0 2.190453 2.396617 -2.090411 19 6 0 2.861221 0.902768 -0.688333 20 1 0 3.810530 1.056580 -1.266613 21 1 0 3.017359 1.356730 0.325494 22 6 0 2.670484 -0.608227 -0.531189 23 1 0 2.827725 -1.101586 -1.527519 24 1 0 3.474487 -0.989252 0.153673 25 6 0 1.335063 -0.952824 0.007502 26 6 0 0.215781 -1.455403 -0.857175 27 6 0 0.919312 -0.654210 1.422759 28 6 0 -1.213314 -1.353032 -0.323143 29 1 0 0.408291 -1.818926 -1.848431 30 6 0 -0.636309 -0.653870 1.698245 31 1 0 1.623289 -0.350969 2.170894 32 6 0 -1.448126 -0.033939 0.496608 33 1 0 -2.032784 -1.803773 -0.852625 34 1 0 -1.029731 -0.609852 2.696803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122863 0.000000 3 H 1.122763 1.806893 0.000000 4 C 1.528810 2.177240 2.165059 0.000000 5 H 2.168095 3.081276 2.383292 1.121750 0.000000 6 H 2.145568 2.376494 2.542686 1.122191 1.805519 7 C 2.571078 2.966408 3.503677 1.518705 2.168412 8 H 2.607888 2.672420 3.701876 2.162372 3.042900 9 H 3.427521 3.643530 4.280074 2.159940 2.746523 10 C 3.462561 4.136241 4.272458 2.534007 2.567332 11 H 4.304156 4.989096 5.004633 3.102866 2.912170 12 H 3.208690 4.108402 3.815824 2.538871 2.227448 13 C 4.358131 4.862258 5.294128 3.772153 3.987706 14 H 5.158768 5.535714 6.139946 4.394013 4.678141 15 H 4.011559 4.334194 5.031797 3.769745 4.226092 16 C 5.272860 5.933460 6.064800 4.841111 4.795548 17 H 5.002991 5.827318 5.625972 4.625958 4.358390 18 H 6.197432 6.863785 6.978579 5.568024 5.443918 19 C 5.920918 6.457755 6.736521 5.821183 5.912776 20 H 7.006990 7.570035 7.796119 6.833934 6.848628 21 H 5.957885 6.309093 6.885289 5.902217 6.195767 22 C 5.727074 6.303379 6.391401 5.979743 6.025938 23 H 6.280737 6.987544 6.810401 6.485725 6.344775 24 H 6.450393 6.896835 7.136535 6.839008 6.989335 25 C 4.407654 4.981575 5.019896 4.897718 5.011020 26 C 3.888320 4.706844 4.215040 4.406390 4.249868 27 C 3.880310 4.133036 4.642110 4.594991 5.031986 28 C 2.568624 3.442709 2.724495 3.365336 3.276662 29 H 4.703474 5.616560 4.888011 5.075133 4.704214 30 C 2.498400 2.653419 3.222443 3.543004 4.107880 31 H 4.660454 4.719563 5.504794 5.320746 5.874490 32 C 1.446501 2.206026 2.217070 2.175516 2.557222 33 H 2.803020 3.759242 2.520619 3.574244 3.248385 34 H 2.691071 2.388391 3.391199 3.876334 4.626526 6 7 8 9 10 6 H 0.000000 7 C 2.161976 0.000000 8 H 2.736886 1.122714 0.000000 9 H 2.280221 1.122283 1.802237 0.000000 10 C 3.402455 1.520153 2.180455 2.160799 0.000000 11 H 3.757121 2.169601 3.027121 2.298387 1.121117 12 H 3.566634 2.167008 2.814561 3.009772 1.123734 13 C 4.649911 2.528825 2.549585 3.099539 1.516921 14 H 5.097616 2.958868 2.957160 3.144548 2.163818 15 H 4.644198 2.603914 2.148704 3.318911 2.163879 16 C 5.831728 3.846916 3.943641 4.494884 2.529241 17 H 5.676253 3.948377 4.231107 4.709719 2.560474 18 H 6.481022 4.478557 4.691469 4.914612 3.078994 19 C 6.843898 4.863422 4.647040 5.601058 3.790496 20 H 7.848883 5.834530 5.679049 6.488537 4.648094 21 H 6.847070 4.809948 4.369160 5.474582 3.999069 22 C 7.067406 5.355599 5.091473 6.284317 4.426431 23 H 7.600410 5.980321 5.885081 6.910741 4.891975 24 H 7.899061 6.185366 5.762300 7.100947 5.382600 25 C 5.980369 4.542275 4.241629 5.589580 3.912792 26 C 5.504233 4.462230 4.460364 5.553460 3.833331 27 C 5.553787 4.225327 3.596389 5.244868 4.082812 28 C 4.373072 3.867653 3.915776 4.966891 3.720953 29 H 6.169564 5.167654 5.321855 6.210072 4.327967 30 C 4.388513 3.604136 3.009890 4.643592 3.942307 31 H 6.203368 4.753687 3.951980 5.663534 4.669533 32 C 3.173834 2.515970 2.411988 3.611712 2.830595 33 H 4.465397 4.398909 4.627031 5.428555 4.303339 34 H 4.504683 4.009279 3.251343 4.925418 4.656902 11 12 13 14 15 11 H 0.000000 12 H 1.801541 0.000000 13 C 2.166187 2.161674 0.000000 14 H 2.379865 3.066232 1.121106 0.000000 15 H 3.069572 2.677729 1.123709 1.801805 0.000000 16 C 2.959514 2.602713 1.520367 2.168345 2.168262 17 H 2.976378 2.154717 2.183854 3.034180 2.809136 18 H 3.118264 3.295500 2.155541 2.294882 3.013183 19 C 4.402093 3.797457 2.540145 3.089981 2.556667 20 H 5.078826 4.661167 3.389411 3.714689 3.572091 21 H 4.682009 4.243873 2.570568 2.899394 2.241633 22 C 5.211969 4.091188 3.501712 4.322015 3.262518 23 H 5.548025 4.377462 4.141920 4.975725 4.133702 24 H 6.203624 5.131307 4.326902 5.030713 3.903465 25 C 4.879520 3.439446 3.369288 4.382987 2.916267 26 C 4.717801 2.992807 3.852542 4.966044 3.667373 27 C 5.173315 3.878309 3.539143 4.436479 2.669991 28 C 4.646912 2.886443 4.193569 5.286447 3.924751 29 H 5.038619 3.369739 4.394556 5.478584 4.424397 30 C 5.053261 3.692210 3.951381 4.864762 3.142796 31 H 5.729407 4.666269 3.858212 4.559711 2.853989 32 C 3.857476 2.417885 3.389353 4.356663 2.982716 33 H 5.086573 3.360206 5.017634 6.093207 4.875561 34 H 5.747494 4.551682 4.683543 5.469191 3.776187 16 17 18 19 20 16 C 0.000000 17 H 1.122736 0.000000 18 H 1.122229 1.801239 0.000000 19 C 1.519535 2.165937 2.155769 0.000000 20 H 2.155544 2.746886 2.258095 1.122164 0.000000 21 H 2.171773 3.042344 2.757125 1.121743 1.803889 22 C 2.578317 2.612574 3.419165 1.531071 2.147588 23 H 2.943442 2.645029 3.600054 2.173198 2.385719 24 H 3.509239 3.704044 4.260137 2.159816 2.513079 25 C 2.972307 2.782102 4.043722 2.501313 3.433512 26 C 3.483824 2.818916 4.500918 3.547934 4.404534 27 C 3.727900 3.824454 4.823454 3.263725 4.303332 28 C 4.333629 3.722671 5.363649 4.671599 5.651139 29 H 3.722204 2.837797 4.583171 3.843216 4.492468 30 C 4.527281 4.457396 5.625831 4.511274 5.611631 31 H 4.091753 4.434760 5.101923 3.358498 4.310646 32 C 4.067168 3.788251 5.083259 4.566396 5.652578 33 H 5.129523 4.374683 6.083676 5.594966 6.518997 34 H 5.433193 5.461262 6.505832 5.374632 6.474085 21 22 23 24 25 21 H 0.000000 22 C 2.171470 0.000000 23 H 3.084305 1.122855 0.000000 24 H 2.396272 1.122780 1.804806 0.000000 25 C 2.874940 1.480636 2.146266 2.144720 0.000000 26 C 4.141937 2.617163 2.719706 3.443585 1.501015 27 C 3.106392 2.624239 3.542079 2.872586 1.504982 28 C 5.065781 3.960039 4.224186 4.726009 2.600715 29 H 4.649514 2.884170 2.543860 3.754774 2.248005 30 C 4.390472 3.988401 4.754528 4.404183 2.614249 31 H 2.874920 2.909304 3.961357 2.811320 2.263972 32 C 4.680149 4.283587 4.849728 5.026165 2.971483 33 H 6.072948 4.863474 4.957126 5.657394 3.578593 34 H 5.086205 4.910348 5.741660 5.186466 3.597530 26 27 28 29 30 26 C 0.000000 27 C 2.516936 0.000000 28 C 1.529046 2.843346 0.000000 29 H 1.073218 3.509756 2.274459 0.000000 30 C 2.810460 1.579825 2.215350 3.876527 0.000000 31 H 3.517109 1.071096 3.907770 4.448156 2.328289 32 C 2.573300 2.616725 1.570711 3.483055 1.577116 33 H 2.275396 3.900479 1.074732 2.636420 3.127197 34 H 3.859665 2.328931 3.115460 4.918223 1.074167 31 32 33 34 31 H 0.000000 32 C 3.512454 0.000000 33 H 4.961772 2.300992 0.000000 34 H 2.717004 2.312485 3.876855 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): 1.0021065 0.6294907 0.4668573 Leave Link 202 at Fri May 8 11:28:16 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 11:28:16 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= 435.656527818 ECS= 5.233076934 EG= 0.642731340 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 441.532336093 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 517.5403653359 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:28:16 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 11:28:16 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 11:28:16 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 11:28:16 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= 0.241238369814141 DIIS: error= 5.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.241238369814141 IErMin= 1 ErrMin= 5.79D-03 ErrMax= 5.79D-03 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.54D-04 MaxDP=1.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.236494274641018 Delta-E= -0.004744095173 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.236494274641018 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: -0.550D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.538D+00 0.154D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=7.37D-04 MaxDP=1.12D-02 DE=-4.74D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.235148024311229 Delta-E= -0.001346250330 Rises=F Damp=F DIIS: error= 5.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.235148024311229 IErMin= 3 ErrMin= 5.88D-04 ErrMax= 5.88D-04 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 2.03D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.88D-03 Coeff-Com: 0.276D+00-0.952D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.274D+00-0.947D+00 0.167D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=3.87D-03 DE=-1.35D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.235003926536365 Delta-E= -0.000144097775 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.235003926536365 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.111D+00 0.403D+00-0.861D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.111D+00 0.402D+00-0.860D+00 0.157D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=9.48D-05 MaxDP=1.77D-03 DE=-1.44D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.234989595616526 Delta-E= -0.000014330920 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.234989595616526 IErMin= 5 ErrMin= 6.21D-05 ErrMax= 6.21D-05 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-02 0.396D-02 0.394D-01-0.525D+00 0.148D+01 Coeff: -0.306D-02 0.396D-02 0.394D-01-0.525D+00 0.148D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=9.19D-04 DE=-1.43D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.234985542170762 Delta-E= -0.000004053446 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.234985542170762 IErMin= 6 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 7.87D-08 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01-0.434D-01 0.714D-01 0.117D+00-0.999D+00 0.184D+01 Coeff: 0.129D-01-0.434D-01 0.714D-01 0.117D+00-0.999D+00 0.184D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.98D-05 MaxDP=6.97D-04 DE=-4.05D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.234983835937555 Delta-E= -0.000001706233 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.234983835937555 IErMin= 7 ErrMin= 2.16D-05 ErrMax= 2.16D-05 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 7.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.168D-01-0.335D-01 0.550D-01 0.249D-01-0.622D+00 Coeff-Com: 0.156D+01 Coeff: -0.491D-02 0.168D-01-0.335D-01 0.550D-01 0.249D-01-0.622D+00 Coeff: 0.156D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=4.57D-04 DE=-1.71D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.234983204007335 Delta-E= -0.000000631930 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.234983204007335 IErMin= 8 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.659D-03-0.196D-02 0.462D-02 0.229D-01-0.311D-01 Coeff-Com: -0.640D+00 0.165D+01 Coeff: -0.182D-03 0.659D-03-0.196D-02 0.462D-02 0.229D-01-0.311D-01 Coeff: -0.640D+00 0.165D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=3.44D-04 DE=-6.32D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.234982924097608 Delta-E= -0.000000279910 Rises=F Damp=F DIIS: error= 8.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.234982924097608 IErMin= 9 ErrMin= 8.07D-06 ErrMax= 8.07D-06 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-03-0.188D-02 0.310D-02-0.493D-02 0.119D-01 0.572D-01 Coeff-Com: -0.193D+00-0.431D+00 0.156D+01 Coeff: 0.554D-03-0.188D-02 0.310D-02-0.493D-02 0.119D-01 0.572D-01 Coeff: -0.193D+00-0.431D+00 0.156D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.28D-04 DE=-2.80D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.234982826996657 Delta-E= -0.000000097101 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.234982826996657 IErMin=10 ErrMin= 3.30D-06 ErrMax= 3.30D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 4.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-03-0.169D-02 0.372D-02-0.638D-02 0.319D-02 0.365D-01 Coeff-Com: -0.423D-01-0.114D+00-0.213D+00 0.133D+01 Coeff: 0.440D-03-0.169D-02 0.372D-02-0.638D-02 0.319D-02 0.365D-01 Coeff: -0.423D-01-0.114D+00-0.213D+00 0.133D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=1.08D-04 DE=-9.71D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.234982807813026 Delta-E= -0.000000019184 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.234982807813026 IErMin=11 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.759D-03 0.135D-02-0.164D-02-0.175D-02 0.632D-02 Coeff-Com: 0.449D-02 0.377D-02-0.755D-01-0.193D+00 0.126D+01 Coeff: 0.224D-03-0.759D-03 0.135D-02-0.164D-02-0.175D-02 0.632D-02 Coeff: 0.449D-02 0.377D-02-0.755D-01-0.193D+00 0.126D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=3.65D-05 DE=-1.92D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.234982805703112 Delta-E= -0.000000002110 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.234982805703112 IErMin=12 ErrMin= 4.15D-07 ErrMax= 4.15D-07 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04-0.101D-03 0.243D-03-0.523D-03 0.647D-03-0.334D-03 Coeff-Com: -0.154D-02 0.669D-02 0.683D-02-0.219D-01-0.241D+00 0.125D+01 Coeff: 0.257D-04-0.101D-03 0.243D-03-0.523D-03 0.647D-03-0.334D-03 Coeff: -0.154D-02 0.669D-02 0.683D-02-0.219D-01-0.241D+00 0.125D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=7.03D-06 DE=-2.11D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.234982805550999 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.234982805550999 IErMin=13 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-04-0.126D-03 0.229D-03-0.393D-03 0.403D-03-0.474D-03 Coeff-Com: 0.143D-02-0.615D-03-0.205D-02 0.748D-02 0.397D-01-0.425D+00 Coeff-Com: 0.138D+01 Coeff: 0.377D-04-0.126D-03 0.229D-03-0.393D-03 0.403D-03-0.474D-03 Coeff: 0.143D-02-0.615D-03-0.205D-02 0.748D-02 0.397D-01-0.425D+00 Coeff: 0.138D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=8.67D-08 MaxDP=1.20D-06 DE=-1.52D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.234982805536447 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.46D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.234982805536447 IErMin=14 ErrMin= 6.46D-08 ErrMax= 6.46D-08 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 2.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-05 0.905D-05-0.120D-04 0.426D-04-0.293D-04 0.144D-03 Coeff-Com: -0.573D-03 0.240D-03 0.579D-03-0.364D-02-0.159D-01 0.158D+00 Coeff-Com: -0.724D+00 0.159D+01 Coeff: -0.321D-05 0.905D-05-0.120D-04 0.426D-04-0.293D-04 0.144D-03 Coeff: -0.573D-03 0.240D-03 0.579D-03-0.364D-02-0.159D-01 0.158D+00 Coeff: -0.724D+00 0.159D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=7.27D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.234982805533036 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.234982805533036 IErMin=15 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 2.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-05-0.203D-04 0.385D-04-0.902D-04 0.119D-03-0.130D-03 Coeff-Com: 0.248D-03-0.164D-03-0.323D-03 0.160D-02 0.470D-02-0.491D-01 Coeff-Com: 0.250D+00-0.766D+00 0.156D+01 Coeff: 0.596D-05-0.203D-04 0.385D-04-0.902D-04 0.119D-03-0.130D-03 Coeff: 0.248D-03-0.164D-03-0.323D-03 0.160D-02 0.470D-02-0.491D-01 Coeff: 0.250D+00-0.766D+00 0.156D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=2.45D-07 DE=-3.41D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.234982805533264 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.35D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.234982805533036 IErMin=16 ErrMin= 5.35D-09 ErrMax= 5.35D-09 EMaxC= 1.00D-01 BMatC= 2.34D-15 BMatP= 2.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.99D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.166D-07-0.113D-06 0.891D-05-0.136D-04 0.227D-04-0.595D-04 Coeff-Com: 0.547D-04 0.316D-04-0.356D-03-0.360D-03 0.647D-02-0.364D-01 Coeff-Com: 0.146D+00-0.565D+00 0.145D+01 Coeff: 0.166D-07-0.113D-06 0.891D-05-0.136D-04 0.227D-04-0.595D-04 Coeff: 0.547D-04 0.316D-04-0.356D-03-0.360D-03 0.647D-02-0.364D-01 Coeff: 0.146D+00-0.565D+00 0.145D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=7.52D-08 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=4.18D-09 MaxDP=7.52D-08 DE= 2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.234982805533 A.U. after 17 cycles Convg = 0.4180D-08 -V/T = 1.0019 KE=-1.235911278879D+02 PE=-8.607387159633D+02 EE= 4.670244613209D+02 Leave Link 502 at Fri May 8 11:28:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:28:17 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 11:28:17 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1425984754 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:28:17 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 3.424D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:28:17 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 11:28:17 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= -230.810930637751 Leave Link 401 at Fri May 8 11:28:18 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 11:28:22 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000709 CU -0.001186 UV -0.001004 TOTAL -230.505787 ITN= 1 MaxIt= 64 E= -230.5028877833 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5071211412 DE=-4.23D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5081939785 DE=-1.07D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5085660991 DE=-3.72D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5087402755 DE=-1.74D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5088293630 DE=-8.91D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5088796526 DE=-5.03D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5089076296 DE=-2.80D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5089238919 DE=-1.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5089332013 DE=-9.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5089386382 DE=-5.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5089417847 DE=-3.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5089436213 DE=-1.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5089446874 DE=-1.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5089453076 DE=-6.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5089456668 DE=-3.59D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5089458743 DE=-2.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5089459934 DE=-1.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5089460612 DE=-6.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5089460993 DE=-3.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5089461205 DE=-2.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5089461318 DE=-1.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5089461377 DE=-5.90D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5552507707 ( 1) 0.8020076 ( 3)-0.2668346 ( 13)-0.2405712 ( 31)-0.2179159 ( 2) 0.1874176 ( 64) 0.1545797 ( 9)-0.1469605 ( 36) 0.1133382 ( 17) 0.1133181 ( 101)-0.0884407 ( 67) 0.0773859 ( 78)-0.0630144 ( 105)-0.0598306 ( 73) 0.0575125 ( 43)-0.0553115 ( 41) 0.0521941 ( 23) 0.0510992 ( 48)-0.0488515 ( 69)-0.0470658 ( 42)-0.0470251 ( 30)-0.0432532 ( 142)-0.0424521 ( 62)-0.0408940 ( 160) 0.0395646 ( 171) 0.0385579 ( 4)-0.0385281 ( 6) 0.0372533 ( 57)-0.0369935 ( 88) 0.0359354 ( 135) 0.0355324 ( 85) 0.0339259 ( 60)-0.0334869 ( 84) 0.0317004 ( 33) 0.0263996 ( 50)-0.0245043 ( 93) 0.0244832 ( 116) 0.0241779 ( 38)-0.0241142 ( 10)-0.0231787 ( 5) 0.0229375 ( 120)-0.0227664 ( 40)-0.0225430 ( 152) 0.0222769 ( 145) 0.0207202 ( 53)-0.0205815 ( 95)-0.0205446 ( 55)-0.0202985 ( 51)-0.0197234 ( 22)-0.0187514 ( 12)-0.0183679 ( ( 2) EIGENVALUE -230.5089461406 ( 4) 0.7794981 ( 6)-0.2594419 ( 5)-0.2349201 ( 20) 0.2165280 ( 7)-0.1654844 ( 47)-0.1531646 ( 22) 0.1382372 ( 24) 0.1312341 ( 37) 0.1190025 ( 21)-0.1037822 ( 71)-0.0852313 ( 70)-0.0843848 ( 113) 0.0834672 ( 137)-0.0834502 ( 106) 0.0790840 ( 19)-0.0759669 ( 58) 0.0728369 ( 45) 0.0693314 ( 49)-0.0685892 ( 76) 0.0644533 ( 52)-0.0554056 ( 32)-0.0490923 ( 99)-0.0484860 ( 26) 0.0478311 ( 72)-0.0462395 ( 16) 0.0439609 ( 39)-0.0435927 ( 166)-0.0424528 ( 25) 0.0417285 ( 103) 0.0394791 ( 66) 0.0393492 ( 125)-0.0373640 ( 108)-0.0371531 ( 154)-0.0355736 ( 107)-0.0342372 ( 2) 0.0335637 ( 1) 0.0331769 ( 44) 0.0318776 ( 149) 0.0317138 ( 56) 0.0314686 ( 173)-0.0297510 ( 61)-0.0294683 ( 63) 0.0286605 ( 150) 0.0279852 ( 123)-0.0278460 ( 168)-0.0269141 ( 124) 0.0266924 ( 112) 0.0262325 ( 18) 0.0260465 ( 28) 0.0249148 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.186346D+01 2 0.239407D-02 0.103912D+01 3 -0.200730D-01 0.399715D-01 0.166672D+01 4 -0.600542D-01 -0.915830D-01 -0.327040D+00 0.985486D+00 5 0.209550D-01 -0.293034D+00 -0.788449D-01 -0.581081D-02 0.298533D+00 6 -0.436400D-02 -0.194566D-01 0.845320D-01 -0.507013D-01 0.184673D-02 6 6 0.146682D+00 Density Matrix for State 1 1 2 3 4 5 1 0.189794D+01 2 -0.239403D-02 0.171908D+01 3 0.200729D-01 -0.399715D-01 0.167410D+01 4 0.600543D-01 0.915831D-01 0.327040D+00 0.325826D+00 5 -0.209550D-01 0.293034D+00 0.788449D-01 0.581081D-02 0.274846D+00 6 0.436406D-02 0.194566D-01 -0.845320D-01 0.507012D-01 -0.184674D-02 6 6 0.108206D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.188070D+01 2 0.186951D-07 0.137910D+01 3 -0.349941D-07 0.670006D-08 0.167041D+01 4 0.466218D-07 0.189871D-07 0.795360D-07 0.655656D+00 5 0.588490D-08 -0.396234D-07 0.196216D-08 -0.429927D-08 0.286690D+00 6 0.320116D-07 0.976093D-08 0.154172D-07 -0.380389D-07 -0.597935D-08 6 6 0.127444D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:31:03 2009, MaxMem= 157286400 cpu: 160.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:31:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:31:04 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0463046 Derivative Coupling 0.0008244167 0.0002518729 0.0023759000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002785452 0.0005070312 0.0011082427 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0134738856 0.0148784280 0.0425447800 -0.0524977085 -0.0043622767 -0.0109468141 0.0382411794 -0.0121635739 -0.0356924937 0.0430425843 -0.0282808514 -0.0289695043 0.0018321773 -0.0064672514 0.0023675320 -0.0560297448 0.0065135709 -0.0187192095 -0.0018719966 0.0073680414 -0.0015417660 0.0121150395 0.0223099314 0.0429353281 -0.0008201759 0.0021910585 0.0026029184 0.0014117977 -0.0027459809 0.0019350862 Unscaled Gradient Difference -0.0006860834 0.0011380336 0.0004167974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004712392 0.0003299865 0.0001517576 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0011870348 0.0114478280 0.0152338309 -0.0416015105 -0.0046511420 0.0048276578 -0.0119420456 -0.0069149941 -0.0056170075 0.0230369589 0.0110478316 -0.0692414858 0.0006723751 -0.0087941239 0.0035209639 0.0193105544 0.0500828542 0.0189160278 -0.0004341580 -0.0053043286 0.0020428327 0.0054094195 -0.0772319003 0.0401677294 0.0006057299 0.0115109505 -0.0155070070 0.0063445551 0.0173390045 0.0050879027 Gradient of iOther State 0.0273283817 -0.0118719976 0.0012876954 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0028737371 0.0072708028 -0.0019747714 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0888120173 -0.0018898733 -0.0396994357 0.0180813434 -0.0210335085 -0.0597087398 0.0574157847 0.0194897533 0.0606703383 -0.0598839169 -0.0785005509 0.0599496358 0.0005137120 0.0095219833 -0.0032991789 -0.0710114565 -0.0871552049 0.0433078483 0.0002189870 0.0077001089 -0.0046442843 -0.0491915764 0.1707134851 -0.0618232316 -0.0020476672 -0.0036235426 0.0115968102 -0.0073618720 -0.0106214555 -0.0056626863 Gradient of iVec State. 0.0266422984 -0.0107339641 0.0017044928 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0024024979 0.0076007892 -0.0018230138 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0876249825 0.0095579548 -0.0244656048 -0.0235201672 -0.0256846505 -0.0548810820 0.0454737391 0.0125747592 0.0550533308 -0.0368469580 -0.0674527193 -0.0092918499 0.0011860872 0.0007278594 0.0002217849 -0.0517009021 -0.0370723507 0.0622238761 -0.0002151710 0.0023957803 -0.0026014516 -0.0437821569 0.0934815848 -0.0216555022 -0.0014419373 0.0078874078 -0.0039101968 -0.0010173169 0.0067175490 -0.0005747836 The angle between DerCp and UGrDif has cos= 0.237 and it is: 1.331 rad or : 76.27 degrees. The length**2 of DerCp is:0.0176 and GrDif is:0.0195 But the length of DerCp is:0.1328 and GrDif is:0.1397 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1328) and UGrDif(L=0.1397) is 76.27 degs Angle of Force (L=0.2096) and UGrDif(L=0.1397) is 112.54 degs Angle of Force (L=0.2096) and DerCp (L=0.1328) is 80.51 degs Projected Gradient of iVec State. 0.0258290929 -0.0100775819 0.0009682954 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0022052187 0.0076055182 -0.0021950558 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0810659465 0.0108815271 -0.0324314284 -0.0290017147 -0.0269419971 -0.0469583618 0.0211020004 0.0131336117 0.0665457005 -0.0397865170 -0.0479408560 -0.0433930516 0.0008540092 -0.0024109710 0.0015733543 -0.0147746325 -0.0062313982 0.0829295858 0.0002938784 -0.0043165398 -0.0005705316 -0.0453311215 0.0320860876 -0.0130473135 -0.0006844960 0.0146790532 -0.0154349809 0.0026387730 0.0195335462 0.0020137876 Projected Ivec Gradient: RMS= 0.01837 MAX= 0.08293 Leave Link 1003 at Fri May 8 11:31:58 2009, MaxMem= 157286400 cpu: 53.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.093481585 RMS 0.020751296 Leave Link 716 at Fri May 8 11:31:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 11:31:59 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.902035106 ECS= 1.832143632 EG= 0.236402962 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.970581699 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 116.2550035335 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:32:01 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 11:32:01 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 11:32:01 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 11:32:02 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= 0.288480208734313 DIIS: error= 5.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.288480208734313 IErMin= 1 ErrMin= 5.51D-03 ErrMax= 5.51D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-03 MaxDP=1.51D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.284137367884227 Delta-E= -0.004342840850 Rises=F Damp=F DIIS: error= 2.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.284137367884227 IErMin= 2 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: -0.575D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.562D+00 0.156D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.84D-03 MaxDP=1.18D-02 DE=-4.34D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.282855799064876 Delta-E= -0.001281568819 Rises=F Damp=F DIIS: error= 5.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.282855799064876 IErMin= 3 ErrMin= 5.71D-04 ErrMax= 5.71D-04 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 Coeff-Com: 0.302D+00-0.100D+01 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.301D+00-0.996D+00 0.170D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=7.35D-04 MaxDP=3.94D-03 DE=-1.28D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.282726517691145 Delta-E= -0.000129281374 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.282726517691145 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 9.31D-07 BMatP= 1.33D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.173D+00 0.592D+00-0.114D+01 0.172D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.591D+00-0.114D+01 0.172D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=1.68D-03 DE=-1.29D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.282713863204236 Delta-E= -0.000012654487 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.282713863204236 IErMin= 5 ErrMin= 5.25D-05 ErrMax= 5.25D-05 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 9.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-01-0.212D+00 0.440D+00-0.100D+01 0.171D+01 Coeff: 0.606D-01-0.212D+00 0.440D+00-0.100D+01 0.171D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=9.52D-04 DE=-1.27D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.282710132361544 Delta-E= -0.000003730843 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.282710132361544 IErMin= 6 ErrMin= 3.47D-05 ErrMax= 3.47D-05 EMaxC= 1.00D-01 BMatC= 6.44D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01 0.989D-01-0.217D+00 0.644D+00-0.174D+01 0.224D+01 Coeff: -0.276D-01 0.989D-01-0.217D+00 0.644D+00-0.174D+01 0.224D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=8.67D-04 DE=-3.73D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.282708340013627 Delta-E= -0.000001792348 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.282708340013627 IErMin= 7 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 6.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-01-0.611D-01 0.142D+00-0.500D+00 0.157D+01-0.259D+01 Coeff-Com: 0.243D+01 Coeff: 0.165D-01-0.611D-01 0.142D+00-0.500D+00 0.157D+01-0.259D+01 Coeff: 0.243D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.29D-05 MaxDP=6.15D-04 DE=-1.79D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.282707712844029 Delta-E= -0.000000627170 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.282707712844029 IErMin= 8 ErrMin= 8.61D-06 ErrMax= 8.61D-06 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-02 0.103D-01-0.248D-01 0.100D+00-0.340D+00 0.706D+00 Coeff-Com: -0.126D+01 0.182D+01 Coeff: -0.271D-02 0.103D-01-0.248D-01 0.100D+00-0.340D+00 0.706D+00 Coeff: -0.126D+01 0.182D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.98D-05 MaxDP=2.89D-04 DE=-6.27D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.282707593920847 Delta-E= -0.000000118923 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.282707593920847 IErMin= 9 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 4.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.613D-02 0.125D-01-0.305D-01 0.712D-01-0.130D+00 Coeff-Com: 0.273D+00-0.739D+00 0.155D+01 Coeff: 0.173D-02-0.613D-02 0.125D-01-0.305D-01 0.712D-01-0.130D+00 Coeff: 0.273D+00-0.739D+00 0.155D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=9.08D-05 DE=-1.19D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.282707583399670 Delta-E= -0.000000010521 Rises=F Damp=F DIIS: error= 6.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.282707583399670 IErMin=10 ErrMin= 6.78D-07 ErrMax= 6.78D-07 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.627D-03-0.172D-02 0.702D-02-0.242D-01 0.493D-01 Coeff-Com: -0.821D-01 0.225D+00-0.690D+00 0.152D+01 Coeff: -0.145D-03 0.627D-03-0.172D-02 0.702D-02-0.242D-01 0.493D-01 Coeff: -0.821D-01 0.225D+00-0.690D+00 0.152D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.41D-05 DE=-1.05D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.282707582856560 Delta-E= -0.000000000543 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.282707582856560 IErMin=11 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 4.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.903D-03 0.202D-02-0.556D-02 0.153D-01-0.267D-01 Coeff-Com: 0.367D-01-0.879D-01 0.270D+00-0.799D+00 0.160D+01 Coeff: 0.246D-03-0.903D-03 0.202D-02-0.556D-02 0.153D-01-0.267D-01 Coeff: 0.367D-01-0.879D-01 0.270D+00-0.799D+00 0.160D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=3.43D-06 DE=-5.43D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.282707582812435 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 7.85D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.282707582812435 IErMin=12 ErrMin= 7.85D-08 ErrMax= 7.85D-08 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 4.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-04 0.205D-03-0.536D-03 0.188D-02-0.606D-02 0.113D-01 Coeff-Com: -0.160D-01 0.397D-01-0.122D+00 0.371D+00-0.886D+00 0.161D+01 Coeff: -0.508D-04 0.205D-03-0.536D-03 0.188D-02-0.606D-02 0.113D-01 Coeff: -0.160D-01 0.397D-01-0.122D+00 0.371D+00-0.886D+00 0.161D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=6.75D-07 DE=-4.41D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.282707582809692 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.42D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.282707582809692 IErMin=13 ErrMin= 2.42D-08 ErrMax= 2.42D-08 EMaxC= 1.00D-01 BMatC= 2.37D-14 BMatP= 2.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-04-0.145D-03 0.341D-03-0.992D-03 0.286D-02-0.503D-02 Coeff-Com: 0.667D-02-0.167D-01 0.524D-01-0.163D+00 0.406D+00-0.941D+00 Coeff-Com: 0.166D+01 Coeff: 0.386D-04-0.145D-03 0.341D-03-0.992D-03 0.286D-02-0.503D-02 Coeff: 0.667D-02-0.167D-01 0.524D-01-0.163D+00 0.406D+00-0.941D+00 Coeff: 0.166D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=2.11D-07 DE=-2.74D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.282707582809451 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.57D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.282707582809451 IErMin=14 ErrMin= 5.57D-09 ErrMax= 5.57D-09 EMaxC= 1.00D-01 BMatC= 1.93D-15 BMatP= 2.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-05 0.292D-04-0.715D-04 0.212D-03-0.648D-03 0.116D-02 Coeff-Com: -0.153D-02 0.403D-02-0.127D-01 0.412D-01-0.107D+00 0.284D+00 Coeff-Com: -0.758D+00 0.155D+01 Coeff: -0.765D-05 0.292D-04-0.715D-04 0.212D-03-0.648D-03 0.116D-02 Coeff: -0.153D-02 0.403D-02-0.127D-01 0.412D-01-0.107D+00 0.284D+00 Coeff: -0.758D+00 0.155D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=5.30D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.282707582809380 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.09D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.282707582809380 IErMin=15 ErrMin= 1.09D-09 ErrMax= 1.09D-09 EMaxC= 1.00D-01 BMatC= 1.34D-16 BMatP= 1.93D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-06-0.183D-05 0.393D-05-0.255D-05 0.634D-05-0.527D-06 Coeff-Com: -0.282D-04-0.796D-04 0.357D-03-0.230D-02 0.780D-02-0.327D-01 Coeff-Com: 0.166D+00-0.617D+00 0.148D+01 Coeff: 0.529D-06-0.183D-05 0.393D-05-0.255D-05 0.634D-05-0.527D-06 Coeff: -0.282D-04-0.796D-04 0.357D-03-0.230D-02 0.780D-02-0.327D-01 Coeff: 0.166D+00-0.617D+00 0.148D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.30D-09 MaxDP=1.48D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.30D-09 MaxDP=1.48D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.282707582809 A.U. after 16 cycles Convg = 0.2300D-08 -V/T = 1.0058 KE=-4.904852003444D+01 PE=-1.632404629332D+02 EE= 9.631668701692D+01 Leave Link 502 at Fri May 8 11:32:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:32:02 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: 0.282707582809 ONIOM: gridpoint 2 method: high system: model energy: -230.508946140584 ONIOM: gridpoint 3 method: low system: real energy: 0.234982805533 ONIOM: extrapolated energy = -230.556670917860 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1332) and UGrDif(L=0.1396) is 76.16 degs Angle of Force (L=0.2057) and UGrDif(L=0.1396) is 112.23 degs Angle of Force (L=0.2057) and DerCp (L=0.1332) is 80.32 degs Conical Intersection: SCoef= 0.66350099 EDif= -0.04630463 (' Scaled Projected Gradient of iVec State. ') 0.0183787497 -0.0067618987 0.0009028225 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0013750650 0.0056613720 -0.0015147552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0798284094 0.0204988855 -0.0229935139 -0.0560975665 -0.0299653246 -0.0438824110 0.0135379102 0.0086159473 0.0627724197 -0.0247260265 -0.0409146741 -0.0882568951 0.0012958884 -0.0081201648 0.0038582932 -0.0025200201 0.0261609725 0.0950789983 0.0000057880 -0.0077149060 0.0007434678 -0.0347763663 -0.0203149686 0.0134279354 -0.0002963330 0.0221268414 -0.0254459920 0.0067446316 0.0307279181 0.0053096305 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:32:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018378750 0.006761899 -0.000902822 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.001375065 -0.005661372 0.001514755 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.079828409 -0.020498885 0.022993514 26 6 0.056097566 0.029965325 0.043882411 27 6 -0.013537910 -0.008615947 -0.062772420 28 6 0.024726026 0.040914674 0.088256895 29 1 -0.001295888 0.008120165 -0.003858293 30 6 0.002520020 -0.026160972 -0.095078998 31 1 -0.000005788 0.007714906 -0.000743468 32 6 0.034776366 0.020314969 -0.013427935 33 1 0.000296333 -0.022126841 0.025445992 34 1 -0.006744632 -0.030727918 -0.005309630 ------------------------------------------------------------------- Cartesian Forces: Max 0.095078998 RMS 0.020247470 Leave Link 716 at Fri May 8 11:32:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093129073 RMS 0.014962347 Search for a local minimum. Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.00450 0.00496 0.00594 0.00725 0.01086 Eigenvalues --- 0.01282 0.01730 0.01764 0.01872 0.01912 Eigenvalues --- 0.02166 0.02257 0.02513 0.03030 0.03224 Eigenvalues --- 0.03520 0.03556 0.03684 0.03767 0.04416 Eigenvalues --- 0.04693 0.04816 0.04896 0.04912 0.05007 Eigenvalues --- 0.05120 0.05881 0.06210 0.06434 0.06677 Eigenvalues --- 0.07135 0.08390 0.08403 0.08407 0.08447 Eigenvalues --- 0.08510 0.08734 0.08789 0.09296 0.09464 Eigenvalues --- 0.10181 0.10594 0.11816 0.12100 0.12263 Eigenvalues --- 0.12330 0.12379 0.12680 0.13248 0.14319 Eigenvalues --- 0.14661 0.15903 0.15975 0.16478 0.18790 Eigenvalues --- 0.20721 0.21152 0.21854 0.21933 0.23767 Eigenvalues --- 0.24389 0.28580 0.29212 0.29334 0.29715 Eigenvalues --- 0.30064 0.30157 0.30307 0.31189 0.31190 Eigenvalues --- 0.31276 0.31276 0.31284 0.31285 0.31289 Eigenvalues --- 0.31289 0.31333 0.31339 0.31342 0.31345 Eigenvalues --- 0.31387 0.31387 0.31451 0.31452 0.32267 Eigenvalues --- 0.34893 0.36485 0.36490 0.36498 0.36514 Eigenvalues --- 0.38718 0.43070 0.44127 0.46420 0.50324 Eigenvalues --- 19.123011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 70.30 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.02670601 RMS(Int)= 0.00065724 Iteration 2 RMS(Cart)= 0.00110070 RMS(Int)= 0.00037453 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00037453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12190 0.00001 0.00000 0.00000 0.00000 2.12191 R2 2.12172 -0.00001 0.00000 0.00000 0.00000 2.12171 R3 2.88903 0.00040 0.00000 -0.00100 -0.00104 2.88799 R4 2.73349 0.01941 0.00000 0.03348 0.03340 2.76689 R5 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 R6 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R7 2.86994 -0.00076 0.00000 0.00134 0.00140 2.87133 R8 2.12162 -0.00001 0.00000 -0.00001 -0.00001 2.12161 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.87267 -0.00048 0.00000 0.00210 0.00214 2.87481 R11 2.11860 0.00000 0.00000 0.00000 0.00000 2.11861 R12 2.12355 0.00001 0.00000 0.00001 0.00001 2.12356 R13 2.86656 -0.00107 0.00000 0.00222 0.00232 2.86889 R14 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 R15 2.12350 -0.00001 0.00000 -0.00001 -0.00001 2.12350 R16 2.87308 -0.00060 0.00000 0.00237 0.00242 2.87550 R17 2.12166 0.00001 0.00000 0.00001 0.00001 2.12167 R18 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 R19 2.87151 -0.00098 0.00000 0.00220 0.00230 2.87381 R20 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 R21 2.11979 0.00000 0.00000 0.00000 0.00000 2.11978 R22 2.89331 -0.00013 0.00000 0.00007 0.00010 2.89340 R23 2.12189 -0.00001 0.00000 -0.00001 -0.00001 2.12188 R24 2.12175 0.00000 0.00000 0.00000 0.00000 2.12175 R25 2.79800 0.00016 0.00000 0.00047 0.00041 2.79840 R26 2.83651 -0.09313 0.00000 0.02450 0.02445 2.86095 R27 2.84400 -0.08252 0.00000 0.02096 0.02078 2.86478 R28 2.88948 -0.00297 0.00000 0.05765 0.05771 2.94719 R29 2.02809 0.00057 0.00000 -0.00222 -0.00222 2.02587 R30 2.98544 -0.02950 0.00000 0.04843 0.04831 3.03375 R31 2.02408 0.00167 0.00000 -0.00213 -0.00213 2.02194 R32 2.96821 -0.06456 0.00000 0.02122 0.02108 2.98930 R33 2.03095 -0.00349 0.00000 0.00048 0.00048 2.03143 R34 2.98032 -0.06035 0.00000 -0.01139 -0.01113 2.96919 R35 2.02988 -0.00372 0.00000 0.00040 0.00040 2.03028 A1 1.87010 0.00066 0.00000 0.00217 0.00203 1.87212 A2 1.90997 -0.00103 0.00000 0.00186 0.00213 1.91210 A3 2.05542 -0.00140 0.00000 -0.00022 -0.00004 2.05538 A4 1.89378 -0.00167 0.00000 0.00441 0.00461 1.89839 A5 2.07262 -0.00056 0.00000 0.00537 0.00551 2.07813 A6 1.63941 0.00409 0.00000 -0.01519 -0.01593 1.62349 A7 1.89883 -0.00004 0.00000 -0.00208 -0.00215 1.89668 A8 1.86863 -0.00095 0.00000 0.00450 0.00470 1.87333 A9 2.00814 0.00162 0.00000 -0.00520 -0.00544 2.00270 A10 1.87007 0.00024 0.00000 0.00090 0.00087 1.87094 A11 1.91110 -0.00083 0.00000 -0.00259 -0.00251 1.90859 A12 1.90199 -0.00010 0.00000 0.00502 0.00506 1.90705 A13 1.90200 0.00019 0.00000 -0.00056 -0.00051 1.90149 A14 1.89917 0.00062 0.00000 0.00039 0.00036 1.89953 A15 1.97216 -0.00133 0.00000 0.00038 0.00033 1.97249 A16 1.86388 -0.00019 0.00000 -0.00002 -0.00002 1.86386 A17 1.92472 0.00088 0.00000 -0.00161 -0.00171 1.92301 A18 1.89863 -0.00010 0.00000 0.00143 0.00157 1.90020 A19 1.91164 -0.00028 0.00000 -0.00168 -0.00153 1.91010 A20 1.90550 0.00004 0.00000 0.00054 0.00049 1.90599 A21 1.96776 0.00041 0.00000 0.00257 0.00241 1.97017 A22 1.86302 0.00006 0.00000 -0.00045 -0.00048 1.86254 A23 1.91084 0.00011 0.00000 -0.00143 -0.00141 1.90942 A24 1.90212 -0.00035 0.00000 0.00030 0.00038 1.90250 A25 1.90765 0.00059 0.00000 -0.00310 -0.00319 1.90446 A26 1.90511 0.00006 0.00000 0.00182 0.00180 1.90690 A27 1.96804 -0.00109 0.00000 0.00280 0.00298 1.97102 A28 1.86346 -0.00016 0.00000 -0.00040 -0.00037 1.86309 A29 1.90970 0.00015 0.00000 -0.00263 -0.00259 1.90711 A30 1.90696 0.00049 0.00000 0.00135 0.00119 1.90815 A31 1.92908 0.00035 0.00000 0.00057 0.00056 1.92965 A32 1.89142 -0.00002 0.00000 -0.00259 -0.00246 1.88896 A33 1.97845 -0.00054 0.00000 0.00446 0.00423 1.98268 A34 1.86243 -0.00009 0.00000 -0.00082 -0.00086 1.86157 A35 1.90579 -0.00010 0.00000 0.00119 0.00129 1.90708 A36 1.89269 0.00043 0.00000 -0.00324 -0.00321 1.88948 A37 1.89245 0.00019 0.00000 0.00009 0.00010 1.89255 A38 1.91467 0.00000 0.00000 -0.00067 -0.00069 1.91397 A39 2.01380 -0.00035 0.00000 0.00119 0.00122 2.01502 A40 1.86767 -0.00005 0.00000 -0.00028 -0.00028 1.86739 A41 1.86873 -0.00008 0.00000 -0.00058 -0.00053 1.86821 A42 1.90071 0.00030 0.00000 0.00016 0.00008 1.90079 A43 1.90192 -0.00054 0.00000 0.00046 0.00063 1.90255 A44 1.88421 -0.00073 0.00000 0.00260 0.00268 1.88689 A45 1.95993 0.00220 0.00000 -0.00681 -0.00727 1.95266 A46 1.86696 0.00029 0.00000 0.00123 0.00117 1.86812 A47 1.92503 -0.00076 0.00000 0.00017 0.00028 1.92530 A48 1.92298 -0.00054 0.00000 0.00277 0.00293 1.92591 A49 2.14229 0.01235 0.00000 0.01026 0.01042 2.15271 A50 2.14732 0.01260 0.00000 0.01264 0.01269 2.16001 A51 1.98467 -0.02355 0.00000 -0.02514 -0.02547 1.95920 A52 2.06386 0.00021 0.00000 -0.01918 -0.01924 2.04462 A53 2.10798 0.00184 0.00000 0.01155 0.01152 2.11950 A54 2.10937 -0.00149 0.00000 0.00860 0.00857 2.11794 A55 2.02199 0.00429 0.00000 -0.00715 -0.00761 2.01438 A56 2.13110 0.00100 0.00000 0.01568 0.01593 2.14703 A57 2.12389 -0.00411 0.00000 -0.00729 -0.00714 2.11675 A58 1.95867 0.01307 0.00000 0.00687 0.00632 1.96500 A59 2.10889 -0.00443 0.00000 -0.02000 -0.01990 2.08899 A60 2.08903 -0.01111 0.00000 0.00922 0.00946 2.09849 A61 1.95420 0.01439 0.00000 0.00422 0.00396 1.95817 A62 2.12088 -0.00541 0.00000 -0.00514 -0.00526 2.11562 A63 2.09862 -0.01187 0.00000 -0.01625 -0.01661 2.08200 A64 2.03596 0.01461 0.00000 -0.04296 -0.04398 1.99198 A65 1.94372 0.02742 0.00000 -0.00438 -0.00764 1.93609 A66 1.56138 -0.06781 0.00000 -0.07952 -0.08085 1.48053 D1 -2.80195 0.00061 0.00000 0.02533 0.02523 -2.77672 D2 -0.78639 0.00037 0.00000 0.02769 0.02762 -0.75877 D3 1.33009 0.00058 0.00000 0.03406 0.03402 1.36411 D4 -0.76685 -0.00011 0.00000 0.03142 0.03146 -0.73540 D5 1.24870 -0.00035 0.00000 0.03379 0.03385 1.28255 D6 -2.91800 -0.00013 0.00000 0.04016 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D25 1.69485 0.00005 0.00000 -0.00225 -0.00224 1.69261 D26 -0.33933 0.00012 0.00000 -0.00106 -0.00108 -0.34040 D27 -2.45609 0.00026 0.00000 -0.00352 -0.00351 -2.45960 D28 -2.45492 0.00000 0.00000 -0.00389 -0.00393 -2.45884 D29 1.79409 0.00006 0.00000 -0.00270 -0.00276 1.79132 D30 -0.32268 0.00021 0.00000 -0.00516 -0.00520 -0.32787 D31 -0.41625 0.00020 0.00000 -0.00398 -0.00401 -0.42026 D32 -2.45043 0.00027 0.00000 -0.00279 -0.00285 -2.45327 D33 1.71599 0.00042 0.00000 -0.00526 -0.00528 1.71071 D34 -1.41625 0.00005 0.00000 0.00965 0.00956 -1.40670 D35 0.61598 0.00023 0.00000 0.00846 0.00834 0.62431 D36 2.73880 0.00017 0.00000 0.01333 0.01313 2.75194 D37 0.71644 0.00005 0.00000 0.00823 0.00822 0.72466 D38 2.74867 0.00022 0.00000 0.00704 0.00700 2.75567 D39 -1.41169 0.00017 0.00000 0.01191 0.01179 -1.39990 D40 2.74825 -0.00002 0.00000 0.00706 0.00708 2.75532 D41 -1.50271 0.00015 0.00000 0.00587 0.00585 -1.49685 D42 0.62012 0.00010 0.00000 0.01074 0.01065 0.63077 D43 -0.35230 0.00024 0.00000 -0.01883 -0.01887 -0.37117 D44 1.68285 0.00032 0.00000 -0.02102 -0.02102 1.66183 D45 -2.49841 0.00050 0.00000 -0.02407 -0.02408 -2.52249 D46 -2.47927 0.00011 0.00000 -0.01489 -0.01495 -2.49422 D47 -0.44412 0.00019 0.00000 -0.01707 -0.01710 -0.46122 D48 1.65781 0.00037 0.00000 -0.02012 -0.02017 1.63764 D49 1.76948 -0.00006 0.00000 -0.01369 -0.01372 1.75575 D50 -2.47856 0.00002 0.00000 -0.01587 -0.01587 -2.49443 D51 -0.37663 0.00020 0.00000 -0.01892 -0.01894 -0.39557 D52 -2.44037 0.00009 0.00000 0.00839 0.00834 -2.43204 D53 -0.40635 0.00014 0.00000 0.00774 0.00768 -0.39866 D54 1.74775 0.00028 0.00000 0.00829 0.00814 1.75588 D55 1.68391 0.00009 0.00000 0.00360 0.00362 1.68753 D56 -2.56525 0.00014 0.00000 0.00295 0.00296 -2.56228 D57 -0.41115 0.00028 0.00000 0.00350 0.00342 -0.40774 D58 -0.33916 0.00001 0.00000 0.00572 0.00570 -0.33346 D59 1.69487 0.00006 0.00000 0.00507 0.00504 1.69991 D60 -2.43423 0.00020 0.00000 0.00561 0.00550 -2.42873 D61 1.27925 0.00022 0.00000 0.00591 0.00594 1.28519 D62 -2.98217 -0.00012 0.00000 0.00901 0.00911 -2.97307 D63 -0.85889 0.00010 0.00000 0.00993 0.00999 -0.84890 D64 -0.82875 0.00026 0.00000 0.00546 0.00542 -0.82333 D65 1.19301 -0.00008 0.00000 0.00856 0.00858 1.20160 D66 -2.96689 0.00013 0.00000 0.00948 0.00946 -2.95743 D67 -2.84250 0.00021 0.00000 0.00602 0.00598 -2.83652 D68 -0.82073 -0.00013 0.00000 0.00911 0.00914 -0.81159 D69 1.30255 0.00008 0.00000 0.01004 0.01002 1.31257 D70 1.77656 0.00512 0.00000 -0.01782 -0.01783 1.75873 D71 -1.21295 -0.00484 0.00000 0.00325 0.00342 -1.20953 D72 -0.34845 0.00483 0.00000 -0.01384 -0.01385 -0.36231 D73 2.94522 -0.00512 0.00000 0.00723 0.00740 2.95262 D74 -2.40564 0.00528 0.00000 -0.01715 -0.01726 -2.42289 D75 0.88804 -0.00468 0.00000 0.00392 0.00399 0.89203 D76 -2.80135 -0.00479 0.00000 0.01246 0.01245 -2.78891 D77 0.27345 0.00465 0.00000 0.02911 0.02905 0.30250 D78 0.20107 0.00691 0.00000 -0.00410 -0.00393 0.19714 D79 -3.00731 0.01634 0.00000 0.01254 0.01267 -2.99464 D80 2.81180 0.00544 0.00000 -0.01556 -0.01577 2.79603 D81 -0.21214 -0.00544 0.00000 -0.02662 -0.02689 -0.23903 D82 -0.19017 -0.00626 0.00000 0.00128 0.00092 -0.18925 D83 3.06908 -0.01714 0.00000 -0.00977 -0.01021 3.05887 D84 0.64956 0.03176 0.00000 0.05168 0.05177 0.70133 D85 -3.01366 0.02411 0.00000 0.04785 0.04768 -2.96598 D86 -2.42519 0.02218 0.00000 0.03490 0.03506 -2.39013 D87 0.19477 0.01453 0.00000 0.03107 0.03097 0.22575 D88 -0.65980 -0.03341 0.00000 -0.05725 -0.05766 -0.71746 D89 2.96735 -0.02458 0.00000 -0.01755 -0.01772 2.94963 D90 2.36467 -0.02221 0.00000 -0.04456 -0.04505 2.31962 D91 -0.29137 -0.01338 0.00000 -0.00486 -0.00511 -0.29648 D92 2.98661 -0.01733 0.00000 -0.00531 -0.00720 2.97941 D93 -1.31105 -0.01993 0.00000 -0.06263 -0.06171 -1.37276 D94 0.36003 -0.01188 0.00000 0.00818 0.00669 0.36672 D95 2.34556 -0.01448 0.00000 -0.04913 -0.04782 2.29774 D96 -2.89926 0.01414 0.00000 -0.02342 -0.02299 -2.92225 D97 1.31474 0.02249 0.00000 0.05941 0.05854 1.37328 D98 -0.23625 0.00733 0.00000 -0.05918 -0.05868 -0.29493 D99 -2.30544 0.01568 0.00000 0.02366 0.02286 -2.28259 Item Value Threshold Converged? Maximum Force 0.093129 0.000450 NO RMS Force 0.014962 0.000300 NO Maximum Displacement 0.145921 0.001800 NO RMS Displacement 0.026818 0.001200 NO Predicted change in Energy=-1.724161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:32:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827996 0.273644 0.863935 2 1 0 -3.049202 0.485990 1.944121 3 1 0 -3.626093 -0.422426 0.490943 4 6 0 -2.895429 1.573389 0.062879 5 1 0 -3.057298 1.321046 -1.018069 6 1 0 -3.802328 2.134615 0.411979 7 6 0 -1.672485 2.465529 0.194036 8 1 0 -1.182456 2.268996 1.184855 9 1 0 -2.005229 3.537305 0.203824 10 6 0 -0.670915 2.271485 -0.934466 11 1 0 -0.832862 3.058306 -1.716510 12 1 0 -0.859108 1.280306 -1.429376 13 6 0 0.770247 2.321345 -0.459761 14 1 0 1.082071 3.392042 -0.344655 15 1 0 0.841394 1.852086 0.558791 16 6 0 1.731078 1.617521 -1.406784 17 1 0 1.180582 0.882177 -2.052360 18 1 0 2.169888 2.386072 -2.096838 19 6 0 2.873093 0.906319 -0.697782 20 1 0 3.814643 1.074259 -1.284753 21 1 0 3.031845 1.363153 0.314347 22 6 0 2.707674 -0.607479 -0.538448 23 1 0 2.869125 -1.099866 -1.534583 24 1 0 3.517286 -0.976910 0.146161 25 6 0 1.375211 -0.963259 0.000890 26 6 0 0.235700 -1.464823 -0.860502 27 6 0 0.933816 -0.665034 1.420192 28 6 0 -1.205405 -1.340201 -0.277408 29 1 0 0.406838 -1.845675 -1.847893 30 6 0 -0.653065 -0.668117 1.663260 31 1 0 1.613618 -0.371974 2.192729 32 6 0 -1.434703 0.024338 0.489250 33 1 0 -2.025112 -1.825667 -0.775407 34 1 0 -1.064450 -0.642975 2.655441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122865 0.000000 3 H 1.122762 1.808245 0.000000 4 C 1.528258 2.178337 2.168037 0.000000 5 H 2.166003 3.077654 2.374940 1.121752 0.000000 6 H 2.148674 2.373315 2.564323 1.122190 1.806101 7 C 2.566774 2.979382 3.499288 1.519443 2.167198 8 H 2.606189 2.690787 3.700895 2.162632 3.044096 9 H 3.429895 3.664565 4.288252 2.160854 2.740744 10 C 3.446536 4.138901 4.245235 2.535843 2.570048 11 H 4.288776 4.992914 4.979004 3.102481 2.907578 12 H 3.185774 4.099747 3.774006 2.541520 2.236710 13 C 4.346562 4.871896 5.268768 3.777535 3.995298 14 H 5.145262 5.545363 6.116796 4.392504 4.677274 15 H 4.006122 4.349953 5.013626 3.779874 4.238902 16 C 5.267573 5.946428 6.038380 4.854527 4.813268 17 H 4.994375 5.832658 5.592361 4.643908 4.384289 18 H 6.181211 6.868665 6.941013 5.566172 5.442563 19 C 5.944884 6.498454 6.739291 5.856572 5.953497 20 H 7.027267 7.608157 7.794723 6.862237 6.881540 21 H 5.985550 6.356470 6.895477 5.936330 6.233359 22 C 5.778122 6.363996 6.419540 6.042561 6.097881 23 H 6.332187 7.045772 6.837363 6.551966 6.422623 24 H 6.507049 6.963583 7.173157 6.901729 7.061245 25 C 4.465616 5.044988 5.054275 4.967574 5.089545 26 C 3.922012 4.739426 4.222137 4.459521 4.316217 27 C 3.916857 4.178970 4.659949 4.638529 5.081203 28 C 2.557335 3.416102 2.700445 3.385407 3.325707 29 H 4.723312 5.635623 4.874456 5.123086 4.766232 30 C 2.501231 2.674381 3.205243 3.551586 4.114199 31 H 4.680860 4.747610 5.509373 5.352775 5.915488 32 C 1.464174 2.221796 2.236468 2.171421 2.566375 33 H 2.781937 3.713267 2.477069 3.607458 3.320557 34 H 2.675776 2.391605 3.360908 3.871192 4.617737 6 7 8 9 10 6 H 0.000000 7 C 2.166387 0.000000 8 H 2.734799 1.122709 0.000000 9 H 2.289199 1.122283 1.802217 0.000000 10 C 3.411362 1.521286 2.180184 2.162960 0.000000 11 H 3.768474 2.169456 3.027069 2.300341 1.121118 12 H 3.575328 2.168363 2.813585 3.012470 1.123739 13 C 4.658674 2.532821 2.553537 3.101962 1.518150 14 H 5.100095 2.955705 2.954440 3.139005 2.162518 15 H 4.654625 2.613225 2.159106 3.327045 2.166285 16 C 5.847552 3.855643 3.953441 4.498846 2.533837 17 H 5.698329 3.961476 4.241082 4.721172 2.570585 18 H 6.482650 4.474176 4.692699 4.904078 3.071547 19 C 6.877610 4.887612 4.674258 5.615426 3.805219 20 H 7.875372 5.850728 5.700645 6.492562 4.655779 21 H 6.878270 4.833262 4.397575 5.487373 4.011862 22 C 7.127588 5.400528 5.135853 6.319941 4.456471 23 H 7.665458 6.027137 5.929576 6.948722 4.925245 24 H 7.957951 6.227873 5.805373 7.132996 5.409331 25 C 6.047539 4.591551 4.288462 5.632374 3.940190 26 C 5.557052 4.494539 4.487321 5.583532 3.845442 27 C 5.593352 4.254020 3.625261 5.270407 4.091787 28 C 4.392450 3.863160 3.894232 4.966022 3.709674 29 H 6.218264 5.203800 5.352937 6.245325 4.352805 30 C 4.397598 3.607987 3.022542 4.652298 3.922978 31 H 6.227884 4.779610 3.975998 5.686322 4.688957 32 C 3.172521 2.470446 2.363469 3.570421 2.767673 33 H 4.500247 4.413448 4.617246 5.451675 4.318079 34 H 4.499345 4.011361 3.264372 4.936622 4.640731 11 12 13 14 15 11 H 0.000000 12 H 1.801226 0.000000 13 C 2.166215 2.163033 0.000000 14 H 2.379146 3.066631 1.121105 0.000000 15 H 3.071660 2.677955 1.123705 1.801556 0.000000 16 C 2.957292 2.612143 1.521649 2.167545 2.170263 17 H 2.983670 2.169552 2.185394 3.037331 2.806043 18 H 3.100492 3.292878 2.154809 2.294660 3.017018 19 C 4.404878 3.821573 2.545764 3.084036 2.569290 20 H 5.071701 4.680526 3.391781 3.704436 3.583835 21 H 4.683362 4.264616 2.575306 2.890033 2.257628 22 C 5.230793 4.132726 3.512524 4.321609 3.276644 23 H 5.570295 4.424478 4.155143 4.978627 4.148243 24 H 6.219027 5.170123 4.334957 5.025825 3.915850 25 C 4.898779 3.474396 3.371469 4.378810 2.919312 26 C 4.725808 3.009644 3.844658 4.956972 3.658297 27 C 5.179122 3.888311 3.532625 4.426797 2.662038 28 C 4.642916 2.883402 4.164537 5.256538 3.883209 29 H 5.059955 3.398461 4.407157 5.490842 4.433329 30 C 5.034024 3.661038 3.933182 4.850496 3.131244 31 H 5.747542 4.686582 3.873105 4.570413 2.865751 32 C 3.799020 2.364295 3.322450 4.286138 2.919952 33 H 5.114716 3.381465 5.011125 6.088072 4.850032 34 H 5.732981 4.519613 4.675232 5.467128 3.775383 16 17 18 19 20 16 C 0.000000 17 H 1.122740 0.000000 18 H 1.122229 1.800668 0.000000 19 C 1.520753 2.167961 2.154420 0.000000 20 H 2.156679 2.750344 2.255117 1.122165 0.000000 21 H 2.172323 3.042994 2.757380 1.121742 1.803705 22 C 2.580382 2.615916 3.417476 1.531122 2.147229 23 H 2.948843 2.654762 3.599559 2.173713 2.383955 24 H 3.511873 3.708084 4.261007 2.161892 2.518578 25 C 2.961185 2.767553 4.031128 2.495419 3.428584 26 C 3.469211 2.796737 4.483191 3.550300 4.408600 27 C 3.719876 3.809642 4.817325 3.273493 4.317526 28 C 4.318165 3.712459 5.346778 4.675223 5.660851 29 H 3.733888 2.842827 4.591079 3.870225 4.522862 30 C 4.509263 4.423970 5.606735 4.526275 5.629127 31 H 4.114411 4.447606 5.129974 3.402259 4.362222 32 C 4.019372 3.746384 5.025805 4.554563 5.639597 33 H 5.134505 4.386286 6.089577 5.609116 6.540010 34 H 5.424619 5.434119 6.497709 5.398950 6.502274 21 22 23 24 25 21 H 0.000000 22 C 2.171574 0.000000 23 H 3.084069 1.122852 0.000000 24 H 2.395795 1.122783 1.805584 0.000000 25 C 2.873131 1.480852 2.146652 2.147038 0.000000 26 C 4.146823 2.636174 2.742718 3.467021 1.513950 27 C 3.120603 2.643133 3.558819 2.897367 1.515977 28 C 5.060887 3.989638 4.270836 4.755544 2.622806 29 H 4.675738 2.922606 2.591766 3.795510 2.265922 30 C 4.418618 4.018179 4.776864 4.448457 2.639032 31 H 2.924098 2.951567 3.999872 2.859779 2.282677 32 C 4.666162 4.314469 4.886990 5.063833 3.018189 33 H 6.076919 4.892790 5.005665 5.682239 3.592851 34 H 5.126881 4.942783 5.765246 5.234530 3.619554 26 27 28 29 30 26 C 0.000000 27 C 2.515669 0.000000 28 C 1.559587 2.813176 0.000000 29 H 1.072044 3.514541 2.306784 0.000000 30 C 2.791776 1.605392 2.126727 3.852043 0.000000 31 H 3.523520 1.069967 3.871166 4.467073 2.346464 32 C 2.613365 2.636621 1.581869 3.514322 1.571226 33 H 2.291008 3.863027 1.074988 2.658007 3.028123 34 H 3.837665 2.349339 3.017879 4.887862 1.074380 31 32 33 34 31 H 0.000000 32 C 3.514423 0.000000 33 H 4.915629 2.317425 0.000000 34 H 2.731226 2.296688 3.753978 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): 1.0096194 0.6237658 0.4629347 Leave Link 202 at Fri May 8 11:32:08 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 11:32:08 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= 435.149300262 ECS= 5.187598117 EG= 0.650309362 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 440.987207742 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 516.9952369848 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:32:08 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 11:32:08 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 11:32:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 11:32:08 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= 0.282242115306417 DIIS: error= 5.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.282242115306417 IErMin= 1 ErrMin= 5.73D-03 ErrMax= 5.73D-03 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.55D-04 MaxDP=1.16D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.277439673409617 Delta-E= -0.004802441897 Rises=F Damp=F DIIS: error= 2.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.277439673409617 IErMin= 2 ErrMin= 2.20D-03 ErrMax= 2.20D-03 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: -0.537D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.525D+00 0.153D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=7.28D-04 MaxDP=8.89D-03 DE=-4.80D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.276116897590100 Delta-E= -0.001322775820 Rises=F Damp=F DIIS: error= 5.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.276116897590100 IErMin= 3 ErrMin= 5.45D-04 ErrMax= 5.45D-04 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 Coeff-Com: 0.264D+00-0.918D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.263D+00-0.913D+00 0.165D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=4.80D-03 DE=-1.32D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.275950194839538 Delta-E= -0.000166702751 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.275950194839538 IErMin= 4 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: -0.660D-01 0.262D+00-0.711D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.659D-01 0.262D+00-0.709D+00 0.151D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=2.47D-03 DE=-1.67D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.275922320783479 Delta-E= -0.000027874056 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.275922320783479 IErMin= 5 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 2.06D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.263D-01 0.820D-01-0.744D-01-0.545D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.263D-01 0.819D-01-0.744D-01-0.544D+00 0.156D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=9.27D-05 MaxDP=1.55D-03 DE=-2.79D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.275912039120271 Delta-E= -0.000010281663 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.275912039120271 IErMin= 6 ErrMin= 5.19D-05 ErrMax= 5.19D-05 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 5.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01-0.691D-01 0.109D+00 0.168D+00-0.104D+01 0.181D+01 Coeff: 0.205D-01-0.691D-01 0.109D+00 0.168D+00-0.104D+01 0.181D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=1.14D-03 DE=-1.03D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.275907532612223 Delta-E= -0.000004506508 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.275907532612223 IErMin= 7 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 9.36D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.669D-02-0.137D-01 0.509D-01-0.515D-01-0.623D+00 Coeff-Com: 0.163D+01 Coeff: -0.205D-02 0.669D-02-0.137D-01 0.509D-01-0.515D-01-0.623D+00 Coeff: 0.163D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=9.40D-04 DE=-4.51D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.275905027313002 Delta-E= -0.000002505299 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.275905027313002 IErMin= 8 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 4.98D-08 BMatP= 9.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.350D-02 0.537D-03 0.340D-01-0.561D-01 0.926D-02 Coeff-Com: -0.711D+00 0.173D+01 Coeff: 0.128D-02-0.350D-02 0.537D-03 0.340D-01-0.561D-01 0.926D-02 Coeff: -0.711D+00 0.173D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=8.38D-04 DE=-2.51D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.275903581491889 Delta-E= -0.000001445821 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.275903581491889 IErMin= 9 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-03 0.115D-02-0.331D-02 0.155D-01-0.223D-01 0.973D-01 Coeff-Com: -0.321D+00-0.280D+00 0.151D+01 Coeff: -0.368D-03 0.115D-02-0.331D-02 0.155D-01-0.223D-01 0.973D-01 Coeff: -0.321D+00-0.280D+00 0.151D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=6.24D-04 DE=-1.45D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.275902984141567 Delta-E= -0.000000597350 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.275902984141567 IErMin=10 ErrMin= 7.84D-06 ErrMax= 7.84D-06 EMaxC= 1.00D-01 BMatC= 8.24D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.261D-03-0.113D-03 0.237D-04 0.280D-02 0.512D-01 Coeff-Com: -0.949D-01-0.152D+00-0.116D+00 0.131D+01 Coeff: 0.104D-03-0.261D-03-0.113D-03 0.237D-04 0.280D-02 0.512D-01 Coeff: -0.949D-01-0.152D+00-0.116D+00 0.131D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=3.56D-04 DE=-5.97D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.275902832122938 Delta-E= -0.000000152019 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.275902832122938 IErMin=11 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 8.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-03-0.126D-02 0.248D-02-0.586D-03-0.735D-02 0.199D-01 Coeff-Com: -0.878D-03 0.197D-01-0.189D+00-0.642D-01 0.122D+01 Coeff: 0.335D-03-0.126D-02 0.248D-02-0.586D-03-0.735D-02 0.199D-01 Coeff: -0.878D-03 0.197D-01-0.189D+00-0.642D-01 0.122D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=7.22D-06 MaxDP=1.35D-04 DE=-1.52D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.275902812140544 Delta-E= -0.000000019982 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.275902812140544 IErMin=12 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-04-0.163D-03 0.203D-03-0.408D-03-0.277D-03-0.720D-03 Coeff-Com: 0.311D-02 0.138D-02 0.251D-01-0.808D-01-0.167D+00 0.122D+01 Coeff: 0.427D-04-0.163D-03 0.203D-03-0.408D-03-0.277D-03-0.720D-03 Coeff: 0.311D-02 0.138D-02 0.251D-01-0.808D-01-0.167D+00 0.122D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.99D-05 DE=-2.00D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.275902810848493 Delta-E= -0.000000001292 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.275902810848493 IErMin=13 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-04-0.233D-03 0.504D-03-0.436D-03-0.169D-04-0.128D-03 Coeff-Com: 0.658D-05 0.293D-02-0.490D-02 0.195D-01 0.850D-02-0.309D+00 Coeff-Com: 0.128D+01 Coeff: 0.685D-04-0.233D-03 0.504D-03-0.436D-03-0.169D-04-0.128D-03 Coeff: 0.658D-05 0.293D-02-0.490D-02 0.195D-01 0.850D-02-0.309D+00 Coeff: 0.128D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=3.24D-06 DE=-1.29D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.275902810740377 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.275902810740377 IErMin=14 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 1.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-05 0.321D-04-0.961D-04 0.116D-03-0.188D-03 0.759D-04 Coeff-Com: 0.515D-04-0.415D-03 0.185D-02-0.705D-02-0.264D-02 0.886D-01 Coeff-Com: -0.547D+00 0.147D+01 Coeff: -0.918D-05 0.321D-04-0.961D-04 0.116D-03-0.188D-03 0.759D-04 Coeff: 0.515D-04-0.415D-03 0.185D-02-0.705D-02-0.264D-02 0.886D-01 Coeff: -0.547D+00 0.147D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=8.91D-08 MaxDP=1.23D-06 DE=-1.08D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.275902810724119 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.10D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.275902810724119 IErMin=15 ErrMin= 5.10D-08 ErrMax= 5.10D-08 EMaxC= 1.00D-01 BMatC= 1.85D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-05-0.200D-04 0.571D-04-0.793D-04 0.177D-03-0.528D-04 Coeff-Com: 0.594D-05-0.567D-04-0.649D-03 0.247D-02 0.984D-04-0.294D-01 Coeff-Com: 0.198D+00-0.753D+00 0.158D+01 Coeff: 0.558D-05-0.200D-04 0.571D-04-0.793D-04 0.177D-03-0.528D-04 Coeff: 0.594D-05-0.567D-04-0.649D-03 0.247D-02 0.984D-04-0.294D-01 Coeff: 0.198D+00-0.753D+00 0.158D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=5.94D-07 DE=-1.63D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.275902810722073 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.275902810722073 IErMin=16 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 2.13D-14 BMatP= 1.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-05-0.409D-05 0.434D-05-0.236D-04-0.985D-05-0.576D-05 Coeff-Com: -0.317D-04 0.643D-04 0.592D-04-0.358D-03 0.459D-03 0.210D-02 Coeff-Com: -0.216D-01 0.130D+00-0.547D+00 0.144D+01 Coeff: 0.117D-05-0.409D-05 0.434D-05-0.236D-04-0.985D-05-0.576D-05 Coeff: -0.317D-04 0.643D-04 0.592D-04-0.358D-03 0.459D-03 0.210D-02 Coeff: -0.216D-01 0.130D+00-0.547D+00 0.144D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.29D-07 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.275902810721618 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.44D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.275902810721618 IErMin=17 ErrMin= 8.44D-09 ErrMax= 8.44D-09 EMaxC= 1.00D-01 BMatC= 3.74D-15 BMatP= 2.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.78D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.78D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.636D-06 0.751D-05-0.587D-05 0.332D-05 0.122D-04-0.731D-05 Coeff-Com: 0.596D-04-0.249D-03-0.211D-03 0.398D-02-0.218D-01 0.726D-01 Coeff-Com: -0.799D-01-0.427D+00 0.145D+01 Coeff: -0.636D-06 0.751D-05-0.587D-05 0.332D-05 0.122D-04-0.731D-05 Coeff: 0.596D-04-0.249D-03-0.211D-03 0.398D-02-0.218D-01 0.726D-01 Coeff: -0.799D-01-0.427D+00 0.145D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=9.49D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=5.79D-09 MaxDP=9.49D-08 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.275902810722 A.U. after 18 cycles Convg = 0.5786D-08 -V/T = 1.0022 KE=-1.235435774445D+02 PE=-8.597330822145D+02 EE= 4.665573254850D+02 Leave Link 502 at Fri May 8 11:32:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:32:08 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:32:09 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4458821719 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:32:09 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 3.624D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:32:09 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 11:32:09 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= -230.778042150026 Leave Link 401 at Fri May 8 11:32:10 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 11:32:12 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000539 CU -0.001148 UV -0.000755 TOTAL -230.495878 ITN= 1 MaxIt= 64 E= -230.4934366902 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4969545680 DE=-3.52D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4977708901 DE=-8.16D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4980706240 DE=-3.00D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4982187088 DE=-1.48D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4982936746 DE=-7.50D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4983355132 DE=-4.18D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4983589574 DE=-2.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4983725156 DE=-1.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4983803320 DE=-7.82D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4983848892 DE=-4.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4983875428 DE=-2.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4983890955 DE=-1.55D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4983900038 DE=-9.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4983905363 DE=-5.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4983908484 DE=-3.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4983910314 DE=-1.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4983911387 DE=-1.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4983912014 DE=-6.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4983912379 DE=-3.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4983912592 DE=-2.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4983912714 DE=-1.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.4983912784 DE=-6.98D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5189903347 ( 1) 0.7712850 ( 3)-0.2606669 ( 13)-0.2446066 ( 2) 0.2130913 ( 31)-0.2105218 ( 9)-0.1830321 ( 64) 0.1545556 ( 4)-0.1266303 ( 36) 0.1068833 ( 17) 0.0949465 ( 101)-0.0872733 ( 67) 0.0744335 ( 23) 0.0631943 ( 6) 0.0618060 ( 30)-0.0616668 ( 78)-0.0615546 ( 73) 0.0613329 ( 43)-0.0606323 ( 105)-0.0605233 ( 41) 0.0571323 ( 48)-0.0550801 ( 69)-0.0521170 ( 5) 0.0445597 ( 42)-0.0443720 ( 57)-0.0434322 ( 160) 0.0421656 ( 85) 0.0405015 ( 142)-0.0399225 ( 33) 0.0395782 ( 171) 0.0390248 ( 88) 0.0389471 ( 62)-0.0377532 ( 84) 0.0365972 ( 135) 0.0354525 ( 38)-0.0340864 ( 60)-0.0324646 ( 22)-0.0320316 ( 47) 0.0300654 ( 50)-0.0287104 ( 152) 0.0286986 ( 15)-0.0269638 ( 93) 0.0268770 ( 20)-0.0266388 ( 120)-0.0258065 ( 53)-0.0247953 ( 10)-0.0236665 ( 116) 0.0235424 ( 55)-0.0235311 ( 12)-0.0234046 ( 40)-0.0233688 ( ( 2) EIGENVALUE -230.4983912823 ( 4) 0.7953338 ( 6)-0.2486872 ( 20) 0.2308769 ( 5)-0.1688735 ( 47)-0.1616539 ( 7)-0.1308571 ( 22) 0.1295163 ( 24) 0.1278660 ( 37) 0.1225306 ( 1) 0.1112791 ( 137)-0.0926185 ( 21)-0.0922498 ( 113) 0.0896364 ( 71)-0.0855171 ( 58) 0.0844677 ( 70)-0.0793514 ( 106) 0.0774174 ( 19)-0.0661048 ( 76) 0.0617508 ( 45) 0.0586553 ( 13)-0.0577262 ( 2) 0.0570334 ( 32)-0.0527762 ( 3)-0.0484682 ( 26) 0.0436166 ( 99)-0.0435435 ( 31)-0.0432867 ( 49)-0.0429263 ( 166)-0.0419538 ( 39)-0.0405101 ( 66) 0.0404971 ( 72)-0.0401064 ( 52)-0.0398572 ( 107)-0.0372103 ( 154)-0.0366572 ( 125)-0.0365066 ( 108)-0.0333648 ( 103) 0.0331802 ( 36) 0.0326524 ( 149) 0.0324749 ( 9)-0.0307162 ( 173)-0.0303396 ( 17) 0.0294749 ( 25) 0.0293827 ( 63) 0.0287922 ( 28) 0.0268615 ( 150) 0.0268278 ( 56) 0.0253871 ( 168)-0.0251066 ( 124) 0.0250923 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.186759D+01 2 0.237329D-02 0.100458D+01 3 -0.976454D-02 0.821753D-01 0.171931D+01 4 -0.658002D-01 -0.270819D+00 -0.351661D+00 0.100484D+01 5 0.367295D-01 -0.349998D+00 -0.178096D+00 -0.568125D-01 0.256423D+00 6 0.197228D-02 -0.496175D-01 0.911419D-01 -0.497933D-01 -0.357338D-03 6 6 0.147258D+00 Density Matrix for State 1 1 2 3 4 5 1 0.188953D+01 2 -0.237328D-02 0.167904D+01 3 0.976451D-02 -0.821753D-01 0.165505D+01 4 0.658002D-01 0.270819D+00 0.351662D+00 0.362031D+00 5 -0.367295D-01 0.349998D+00 0.178096D+00 0.568125D-01 0.294760D+00 6 -0.197224D-02 0.496175D-01 -0.911419D-01 0.497933D-01 0.357347D-03 6 6 0.119585D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.187856D+01 2 0.373966D-08 0.134181D+01 3 -0.146744D-07 -0.122797D-07 0.168718D+01 4 0.337637D-07 -0.163681D-07 0.122705D-06 0.683433D+00 5 0.654603D-08 -0.188123D-07 0.216747D-07 -0.137493D-07 0.275591D+00 6 0.222038D-07 0.968022D-08 0.204363D-07 -0.271463D-07 0.439893D-08 6 6 0.133421D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:34:51 2009, MaxMem= 157286400 cpu: 158.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:34:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:34:52 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0205991 Derivative Coupling 0.0010017814 0.0003092045 0.0028659940 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002089019 0.0003740800 0.0009761330 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0111337002 0.0109649153 0.0342409376 -0.0390566913 -0.0031901611 -0.0100375645 0.0340323959 -0.0095697909 -0.0299998731 0.0358487460 -0.0282100899 -0.0115480708 0.0018313378 -0.0045846589 0.0017289644 -0.0537421103 0.0017535721 -0.0254973990 -0.0017438616 0.0075695531 -0.0015123834 0.0110834346 0.0290079454 0.0333409451 -0.0008276975 0.0014758309 0.0044260220 0.0002300628 -0.0059004005 0.0010162947 Unscaled Gradient Difference 0.0000322810 0.0020149703 0.0017841788 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004675291 0.0008361669 0.0005721076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0055722657 0.0176307157 0.0295717087 -0.0623343960 -0.0061027801 0.0006913360 0.0023747123 -0.0117537655 -0.0182269490 0.0353920936 -0.0117672100 -0.1016667096 0.0015695577 -0.0121173185 0.0049836683 0.0021810559 0.0641512237 0.0312453838 -0.0016344299 -0.0025617889 0.0016635527 0.0086399047 -0.0693132427 0.0585375445 -0.0001916605 0.0128691913 -0.0168772824 0.0079310863 0.0161138378 0.0077214605 Gradient of iOther State 0.0165122446 -0.0131000081 0.0023597959 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0027387433 0.0072377182 -0.0026116438 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0969001738 -0.0042732549 -0.0498984256 0.0301046955 -0.0250955827 -0.0676815575 0.0519263350 0.0233020524 0.0732975453 -0.0761338252 -0.0647545784 0.0879461632 0.0006856616 0.0108119690 -0.0034528286 -0.0708024951 -0.0981824841 0.0294426323 0.0002400454 0.0054772292 -0.0042150410 -0.0376051052 0.1713635052 -0.0681617890 -0.0003338116 -0.0047622831 0.0108240245 -0.0087551757 -0.0080242826 -0.0078488755 Gradient of iVec State. 0.0165445256 -0.0110850379 0.0041439747 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0022712142 0.0080738851 -0.0020395362 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1024724394 0.0133574608 -0.0203267170 -0.0322297004 -0.0311983628 -0.0669902215 0.0543010473 0.0115482869 0.0550705962 -0.0407417316 -0.0765217884 -0.0137205464 0.0022552193 -0.0013053495 0.0015308397 -0.0686214392 -0.0340312603 0.0606880161 -0.0013943845 0.0029154404 -0.0025514884 -0.0289652005 0.1020502625 -0.0096242445 -0.0005254721 0.0081069082 -0.0060532578 -0.0008240894 0.0080895552 -0.0001274150 The angle between DerCp and UGrDif has cos= 0.312 and it is: 1.254 rad or : 71.85 degrees. The length**2 of DerCp is:0.0132 and GrDif is:0.0318 But the length of DerCp is:0.1149 and GrDif is:0.1782 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1149) and UGrDif(L=0.1782) is 71.85 degs Angle of Force (L=0.2302) and UGrDif(L=0.1782) is 98.11 degs Angle of Force (L=0.2302) and DerCp (L=0.1149) is 72.46 degs Projected Gradient of iVec State. 0.0157876633 -0.0106450726 0.0025470315 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0022742398 0.0080681189 -0.0025953904 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0958121999 0.0108775587 -0.0366324793 -0.0232399248 -0.0308038144 -0.0590657634 0.0290183714 0.0149333858 0.0719374821 -0.0563242886 -0.0588563636 -0.0390253213 0.0013790753 -0.0018627005 0.0018801063 -0.0267038900 -0.0138237358 0.0907245099 -0.0006070708 -0.0037460487 -0.0008336214 -0.0345563578 0.0565347370 -0.0155093421 0.0000444396 0.0112992732 -0.0151149630 0.0016640222 0.0180246621 0.0016877512 Projected Ivec Gradient: RMS= 0.02099 MAX= 0.09581 Leave Link 1003 at Fri May 8 11:35:45 2009, MaxMem= 157286400 cpu: 52.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.102472439 RMS 0.022792653 Leave Link 716 at Fri May 8 11:35:46 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 11:35:46 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.724347277 ECS= 1.792260458 EG= 0.242938383 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.759546118 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 116.0439679532 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:35:49 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 11:35:49 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 11:35:49 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. Leave Link 401 at Fri May 8 11:35:49 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= 0.326602462564210 DIIS: error= 4.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.326602462564210 IErMin= 1 ErrMin= 4.96D-03 ErrMax= 4.96D-03 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 8.64D-04 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.12D-03 MaxDP=1.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.323040324933473 Delta-E= -0.003562137631 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.323040324933473 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 8.64D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: -0.567D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.556D+00 0.156D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.71D-03 MaxDP=9.00D-03 DE=-3.56D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.321956088458833 Delta-E= -0.001084236475 Rises=F Damp=F DIIS: error= 5.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.321956088458833 IErMin= 3 ErrMin= 5.20D-04 ErrMax= 5.20D-04 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03 Coeff-Com: 0.315D+00-0.104D+01 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.313D+00-0.104D+01 0.173D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.94D-04 MaxDP=4.68D-03 DE=-1.08D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.321808799194230 Delta-E= -0.000147289265 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.321808799194230 IErMin= 4 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.157D+00 0.554D+00-0.114D+01 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.157D+00 0.553D+00-0.114D+01 0.174D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.53D-04 MaxDP=2.48D-03 DE=-1.47D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.321783266165724 Delta-E= -0.000025533029 Rises=F Damp=F DIIS: error= 8.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.321783266165724 IErMin= 5 ErrMin= 8.73D-05 ErrMax= 8.73D-05 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-01-0.129D+00 0.337D+00-0.972D+00 0.173D+01 Coeff: 0.334D-01-0.129D+00 0.337D+00-0.972D+00 0.173D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=1.61D-03 DE=-2.55D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.321773852612381 Delta-E= -0.000009413553 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.321773852612381 IErMin= 6 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 4.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.523D-01-0.196D+00 0.849D+00-0.222D+01 0.252D+01 Coeff: -0.112D-01 0.523D-01-0.196D+00 0.849D+00-0.222D+01 0.252D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=1.67D-03 DE=-9.41D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.321767815566560 Delta-E= -0.000006037046 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.321767815566560 IErMin= 7 ErrMin= 3.75D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 6.80D-08 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-03-0.727D-02 0.742D-01-0.480D+00 0.155D+01-0.249D+01 Coeff-Com: 0.235D+01 Coeff: -0.372D-03-0.727D-02 0.742D-01-0.480D+00 0.155D+01-0.249D+01 Coeff: 0.235D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=1.32D-03 DE=-6.04D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.321765080751959 Delta-E= -0.000002734815 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.321765080751959 IErMin= 8 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 6.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-03-0.220D-02 0.183D-02 0.119D-01-0.117D+00 0.411D+00 Coeff-Com: -0.125D+01 0.195D+01 Coeff: 0.474D-03-0.220D-02 0.183D-02 0.119D-01-0.117D+00 0.411D+00 Coeff: -0.125D+01 0.195D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=9.37D-04 DE=-2.73D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.321764259902068 Delta-E= -0.000000820850 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.321764259902068 IErMin= 9 ErrMin= 5.32D-06 ErrMax= 5.32D-06 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-03-0.181D-02 0.450D-02-0.728D-02 0.118D-01 0.686D-02 Coeff-Com: 0.654D-01-0.496D+00 0.142D+01 Coeff: 0.534D-03-0.181D-02 0.450D-02-0.728D-02 0.118D-01 0.686D-02 Coeff: 0.654D-01-0.496D+00 0.142D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=2.57D-04 DE=-8.21D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.321764196861466 Delta-E= -0.000000063041 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.321764196861466 IErMin=10 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-03-0.173D-02 0.314D-02-0.562D-02 0.446D-02-0.385D-02 Coeff-Com: -0.188D-01 0.131D+00-0.543D+00 0.143D+01 Coeff: 0.507D-03-0.173D-02 0.314D-02-0.562D-02 0.446D-02-0.385D-02 Coeff: -0.188D-01 0.131D+00-0.543D+00 0.143D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=6.84D-06 MaxDP=4.94D-05 DE=-6.30D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.321764193660300 Delta-E= -0.000000003201 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.321764193660300 IErMin=11 ErrMin= 7.20D-07 ErrMax= 7.20D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-06 0.780D-04-0.434D-03 0.240D-02-0.428D-02 0.396D-02 Coeff-Com: 0.110D-01-0.560D-01 0.202D+00-0.687D+00 0.153D+01 Coeff: -0.690D-06 0.780D-04-0.434D-03 0.240D-02-0.428D-02 0.396D-02 Coeff: 0.110D-01-0.560D-01 0.202D+00-0.687D+00 0.153D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=6.55D-06 DE=-3.20D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.321764193435797 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.321764193435797 IErMin=12 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.458D-03 0.105D-02-0.259D-02 0.396D-02-0.351D-02 Coeff-Com: -0.416D-02 0.234D-01-0.811D-01 0.278D+00-0.786D+00 0.157D+01 Coeff: 0.122D-03-0.458D-03 0.105D-02-0.259D-02 0.396D-02-0.351D-02 Coeff: -0.416D-02 0.234D-01-0.811D-01 0.278D+00-0.786D+00 0.157D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=2.08D-06 DE=-2.25D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.321764193412335 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.81D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.321764193412335 IErMin=13 ErrMin= 6.81D-08 ErrMax= 6.81D-08 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-04 0.114D-03-0.306D-03 0.100D-02-0.181D-02 0.201D-02 Coeff-Com: 0.145D-02-0.975D-02 0.339D-01-0.117D+00 0.357D+00-0.101D+01 Coeff-Com: 0.174D+01 Coeff: -0.275D-04 0.114D-03-0.306D-03 0.100D-02-0.181D-02 0.201D-02 Coeff: 0.145D-02-0.975D-02 0.339D-01-0.117D+00 0.357D+00-0.101D+01 Coeff: 0.174D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=8.38D-07 DE=-2.35D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.321764193409493 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.321764193409493 IErMin=14 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 2.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.514D-04 0.121D-03-0.332D-03 0.607D-03-0.753D-03 Coeff-Com: 0.198D-03 0.624D-03-0.260D-02 0.983D-02-0.370D-01 0.178D+00 Coeff-Com: -0.577D+00 0.143D+01 Coeff: 0.138D-04-0.514D-04 0.121D-03-0.332D-03 0.607D-03-0.753D-03 Coeff: 0.198D-03 0.624D-03-0.260D-02 0.983D-02-0.370D-01 0.178D+00 Coeff: -0.577D+00 0.143D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=2.79D-07 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.321764193408896 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.17D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.321764193408896 IErMin=15 ErrMin= 5.17D-09 ErrMax= 5.17D-09 EMaxC= 1.00D-01 BMatC= 1.97D-15 BMatP= 2.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-05 0.789D-05-0.206D-04 0.719D-04-0.165D-03 0.261D-03 Coeff-Com: -0.297D-03 0.567D-03-0.142D-02 0.437D-02-0.997D-02-0.221D-02 Coeff-Com: 0.103D+00-0.595D+00 0.150D+01 Coeff: -0.210D-05 0.789D-05-0.206D-04 0.719D-04-0.165D-03 0.261D-03 Coeff: -0.297D-03 0.567D-03-0.142D-02 0.437D-02-0.997D-02-0.221D-02 Coeff: 0.103D+00-0.595D+00 0.150D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=8.09D-08 DE=-5.97D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.321764193409038 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.90D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.321764193408896 IErMin=16 ErrMin= 1.90D-09 ErrMax= 1.90D-09 EMaxC= 1.00D-01 BMatC= 1.98D-16 BMatP= 1.97D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.22D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.146D-06 0.135D-07-0.545D-05 0.253D-04-0.641D-04 0.174D-03 Coeff-Com: -0.492D-03 0.145D-02-0.485D-02 0.133D-01-0.260D-01 0.155D-01 Coeff-Com: 0.175D+00-0.805D+00 0.163D+01 Coeff: 0.146D-06 0.135D-07-0.545D-05 0.253D-04-0.641D-04 0.174D-03 Coeff: -0.492D-03 0.145D-02-0.485D-02 0.133D-01-0.260D-01 0.155D-01 Coeff: 0.175D+00-0.805D+00 0.163D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=2.31D-08 DE= 1.42D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=3.10D-09 MaxDP=2.31D-08 DE= 1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.321764193409 A.U. after 17 cycles Convg = 0.3096D-08 -V/T = 1.0066 KE=-4.899721900597D+01 PE=-1.628969441704D+02 EE= 9.617195941650D+01 Leave Link 502 at Fri May 8 11:35:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:35:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.321764193409 ONIOM: gridpoint 2 method: high system: model energy: -230.498391282291 ONIOM: gridpoint 3 method: low system: real energy: 0.275902810722 ONIOM: extrapolated energy = -230.544252664978 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1152) and UGrDif(L=0.1782) is 71.63 degs Angle of Force (L=0.2277) and UGrDif(L=0.1782) is 97.62 degs Angle of Force (L=0.2277) and DerCp (L=0.1152) is 72.36 degs Conical Intersection: SCoef= 0.23114226 EDif= -0.02059905 (' Scaled Projected Gradient of iVec State. ') 0.0114406651 -0.0073847512 0.0021464008 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0015708229 0.0059753713 -0.0017813182 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0965401031 0.0171183661 -0.0305122137 -0.0372492231 -0.0321691830 -0.0590127811 0.0298703214 0.0122702294 0.0676593943 -0.0482364103 -0.0617047396 -0.0613643367 0.0017401160 -0.0045565871 0.0029865291 -0.0267526087 0.0002179714 0.0973059526 -0.0009814381 -0.0042320784 -0.0004847296 -0.0281952916 0.0388485449 -0.0015672852 -0.0000055546 0.0141271313 -0.0187613455 0.0034001436 0.0214897248 0.0033857332 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:35:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011440665 0.007384751 -0.002146401 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.001570823 -0.005975371 0.001781318 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.096540103 -0.017118366 0.030512214 26 6 0.037249223 0.032169183 0.059012781 27 6 -0.029870321 -0.012270229 -0.067659394 28 6 0.048236410 0.061704740 0.061364337 29 1 -0.001740116 0.004556587 -0.002986529 30 6 0.026752609 -0.000217971 -0.097305953 31 1 0.000981438 0.004232078 0.000484730 32 6 0.028195292 -0.038848545 0.001567285 33 1 0.000005555 -0.014127131 0.018761345 34 1 -0.003400144 -0.021489725 -0.003385733 ------------------------------------------------------------------- Cartesian Forces: Max 0.097305953 RMS 0.021185391 Leave Link 716 at Fri May 8 11:35:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.096404309 RMS 0.014634716 Search for a local minimum. Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.00451 0.00495 0.00592 0.00724 0.01082 Eigenvalues --- 0.01279 0.01729 0.01826 0.01871 0.01914 Eigenvalues --- 0.02162 0.02294 0.02538 0.03073 0.03361 Eigenvalues --- 0.03514 0.03564 0.03711 0.03775 0.04383 Eigenvalues --- 0.04706 0.04817 0.04898 0.04911 0.05007 Eigenvalues --- 0.05111 0.05978 0.06255 0.06338 0.06599 Eigenvalues --- 0.07118 0.08410 0.08426 0.08431 0.08452 Eigenvalues --- 0.08551 0.08681 0.08801 0.09338 0.09822 Eigenvalues --- 0.10185 0.10204 0.12008 0.12279 0.12323 Eigenvalues --- 0.12351 0.12644 0.13151 0.13725 0.14374 Eigenvalues --- 0.15632 0.15954 0.16145 0.16495 0.18174 Eigenvalues --- 0.20858 0.21599 0.21845 0.21935 0.23674 Eigenvalues --- 0.27483 0.29187 0.29258 0.29344 0.29709 Eigenvalues --- 0.30065 0.30160 0.30307 0.31189 0.31190 Eigenvalues --- 0.31276 0.31276 0.31284 0.31285 0.31289 Eigenvalues --- 0.31289 0.31333 0.31339 0.31342 0.31345 Eigenvalues --- 0.31387 0.31387 0.31451 0.31452 0.32069 Eigenvalues --- 0.34923 0.36485 0.36491 0.36498 0.36557 Eigenvalues --- 0.38846 0.42200 0.44046 0.47070 0.52596 Eigenvalues --- 19.129021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 82.32 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.03265951 RMS(Int)= 0.00056708 Iteration 2 RMS(Cart)= 0.00085102 RMS(Int)= 0.00022614 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00022614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12191 0.00001 0.00000 0.00001 0.00001 2.12191 R2 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 R3 2.88799 0.00050 0.00000 -0.00088 -0.00093 2.88705 R4 2.76689 0.01402 0.00000 0.03918 0.03923 2.80612 R5 2.11980 0.00000 0.00000 0.00001 0.00001 2.11981 R6 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R7 2.87133 -0.00144 0.00000 0.00364 0.00367 2.87500 R8 2.12161 -0.00001 0.00000 -0.00001 -0.00001 2.12160 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.87481 -0.00190 0.00000 0.00492 0.00479 2.87960 R11 2.11861 0.00000 0.00000 0.00000 0.00000 2.11861 R12 2.12356 0.00001 0.00000 0.00001 0.00001 2.12357 R13 2.86889 -0.00204 0.00000 0.00507 0.00512 2.87401 R14 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 R15 2.12350 -0.00001 0.00000 -0.00001 -0.00001 2.12348 R16 2.87550 -0.00206 0.00000 0.00514 0.00501 2.88051 R17 2.12167 0.00001 0.00000 0.00001 0.00001 2.12168 R18 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 R19 2.87381 -0.00184 0.00000 0.00427 0.00433 2.87813 R20 2.12058 0.00000 0.00000 0.00000 0.00000 2.12059 R21 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R22 2.89340 -0.00042 0.00000 -0.00075 -0.00077 2.89263 R23 2.12188 -0.00001 0.00000 -0.00001 -0.00001 2.12187 R24 2.12175 0.00000 0.00000 0.00001 0.00001 2.12176 R25 2.79840 0.00139 0.00000 -0.00173 -0.00167 2.79674 R26 2.86095 -0.09640 0.00000 -0.00296 -0.00325 2.85770 R27 2.86478 -0.09014 0.00000 -0.00501 -0.00521 2.85957 R28 2.94719 -0.03274 0.00000 0.04142 0.04151 2.98870 R29 2.02587 0.00084 0.00000 -0.00153 -0.00153 2.02434 R30 3.03375 -0.05345 0.00000 0.02299 0.02303 3.05679 R31 2.02194 0.00214 0.00000 -0.00100 -0.00100 2.02095 R32 2.98930 -0.07846 0.00000 0.01751 0.01766 3.00695 R33 2.03143 -0.00232 0.00000 0.00090 0.00090 2.03234 R34 2.96919 -0.06712 0.00000 -0.00859 -0.00831 2.96087 R35 2.03028 -0.00232 0.00000 0.00095 0.00095 2.03124 A1 1.87212 0.00074 0.00000 0.00301 0.00288 1.87501 A2 1.91210 -0.00135 0.00000 0.00336 0.00343 1.91552 A3 2.05538 -0.00100 0.00000 0.00060 0.00076 2.05614 A4 1.89839 -0.00167 0.00000 0.00818 0.00832 1.90671 A5 2.07813 -0.00118 0.00000 0.00884 0.00876 2.08689 A6 1.62349 0.00458 0.00000 -0.02687 -0.02726 1.59623 A7 1.89668 -0.00014 0.00000 -0.00288 -0.00307 1.89361 A8 1.87333 0.00003 0.00000 0.00604 0.00627 1.87959 A9 2.00270 0.00017 0.00000 -0.00694 -0.00708 1.99561 A10 1.87094 0.00002 0.00000 0.00115 0.00115 1.87209 A11 1.90859 0.00004 0.00000 -0.00379 -0.00365 1.90493 A12 1.90705 -0.00014 0.00000 0.00705 0.00696 1.91401 A13 1.90149 0.00035 0.00000 -0.00077 -0.00071 1.90078 A14 1.89953 0.00119 0.00000 -0.00085 -0.00095 1.89858 A15 1.97249 -0.00253 0.00000 0.00330 0.00336 1.97585 A16 1.86386 -0.00038 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0.00000 -0.00314 -0.00304 1.37024 D98 -0.29493 0.00553 0.00000 0.00296 0.00308 -0.29185 D99 -2.28259 0.00786 0.00000 0.05092 0.05133 -2.23126 Item Value Threshold Converged? Maximum Force 0.096404 0.000450 NO RMS Force 0.014635 0.000300 NO Maximum Displacement 0.128577 0.001800 NO RMS Displacement 0.032772 0.001200 NO Predicted change in Energy=-5.315147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:35:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.866178 0.281438 0.850934 2 1 0 -3.110776 0.465627 1.931249 3 1 0 -3.639650 -0.424895 0.446678 4 6 0 -2.930584 1.596238 0.075555 5 1 0 -3.104036 1.362386 -1.007756 6 1 0 -3.826638 2.164285 0.441233 7 6 0 -1.686875 2.462713 0.206028 8 1 0 -1.202847 2.257336 1.197994 9 1 0 -1.997123 3.541231 0.214045 10 6 0 -0.682884 2.245449 -0.919503 11 1 0 -0.835290 3.028902 -1.706831 12 1 0 -0.883040 1.253678 -1.408515 13 6 0 0.762656 2.284035 -0.448399 14 1 0 1.076279 3.353816 -0.329735 15 1 0 0.836062 1.811170 0.568315 16 6 0 1.725899 1.587005 -1.402239 17 1 0 1.178188 0.841361 -2.038309 18 1 0 2.143799 2.359041 -2.101324 19 6 0 2.893710 0.896177 -0.710405 20 1 0 3.822624 1.071417 -1.315108 21 1 0 3.063750 1.362793 0.295406 22 6 0 2.747257 -0.617439 -0.535473 23 1 0 2.913457 -1.119768 -1.525841 24 1 0 3.553532 -0.976541 0.158511 25 6 0 1.407830 -0.955159 -0.004260 26 6 0 0.265193 -1.429612 -0.873808 27 6 0 0.955078 -0.634985 1.403694 28 6 0 -1.191759 -1.282047 -0.276461 29 1 0 0.427873 -1.827823 -1.854883 30 6 0 -0.645988 -0.620909 1.633824 31 1 0 1.621554 -0.354980 2.191798 32 6 0 -1.439197 0.092378 0.486223 33 1 0 -1.998662 -1.817547 -0.744196 34 1 0 -1.063238 -0.661253 2.623598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122868 0.000000 3 H 1.122759 1.810162 0.000000 4 C 1.527763 2.180447 2.173819 0.000000 5 H 2.163274 3.072779 2.365721 1.121755 0.000000 6 H 2.153010 2.370241 2.595929 1.122189 1.806865 7 C 2.562152 2.998705 3.494213 1.521386 2.166180 8 H 2.606011 2.718102 3.700926 2.163792 3.046438 9 H 3.433240 3.694368 4.299090 2.161834 2.732292 10 C 3.429076 4.145987 4.211847 2.542395 2.578675 11 H 4.267930 4.998384 4.942748 3.101562 2.900550 12 H 3.159620 4.091192 3.722667 2.551911 2.259480 13 C 4.343628 4.896204 5.245929 3.793102 4.014178 14 H 5.135801 5.566427 6.092739 4.394120 4.679801 15 H 4.015786 4.386981 5.004677 3.804817 4.267292 16 C 5.279060 5.980222 6.021243 4.885366 4.851221 17 H 5.001814 5.856089 5.566879 4.681910 4.435195 18 H 6.175122 6.888920 6.905860 5.574050 5.452429 19 C 5.999333 6.574006 6.765269 5.918633 6.023182 20 H 7.075018 7.679703 7.812066 6.914854 6.939578 21 H 6.053263 6.450245 6.939329 6.002906 6.303952 22 C 5.851561 6.447813 6.464850 6.124672 6.195191 23 H 6.404422 7.124347 6.878728 6.640330 6.529910 24 H 6.578347 7.045243 7.220058 6.976378 7.152201 25 C 4.530748 5.116896 5.095251 5.033670 5.170586 26 C 3.963321 4.780945 4.242752 4.502228 4.377773 27 C 3.968296 4.245095 4.698037 4.673402 5.126499 28 C 2.553269 3.407487 2.692547 3.381118 3.344342 29 H 4.756176 5.667164 4.879563 5.170109 4.834195 30 C 2.521188 2.710019 3.226415 3.544478 4.117451 31 H 4.726805 4.810013 5.543519 5.385880 5.959672 32 C 1.484936 2.240891 2.260781 2.157425 2.572272 33 H 2.775386 3.688860 2.459777 3.632410 3.376876 34 H 2.698443 2.437544 3.381234 3.882753 4.631058 6 7 8 9 10 6 H 0.000000 7 C 2.173238 0.000000 8 H 2.732329 1.122702 0.000000 9 H 2.301026 1.122283 1.802059 0.000000 10 C 3.426569 1.523818 2.180435 2.165920 0.000000 11 H 3.782843 2.169054 3.027940 2.302629 1.121120 12 H 3.593820 2.171328 2.811316 3.017744 1.123746 13 C 4.676260 2.541733 2.564084 3.104152 1.520860 14 H 5.103721 2.952309 2.954765 3.126759 2.161240 15 H 4.677778 2.630774 2.180071 3.338496 2.170115 16 C 5.878972 3.873037 3.973426 4.504694 2.543387 17 H 5.739908 3.984272 4.260044 4.737616 2.585881 18 H 6.492198 4.473107 4.700626 4.889350 3.065900 19 C 6.935231 4.927031 4.719800 5.636591 3.828352 20 H 7.924033 5.882528 5.742599 6.504440 4.672735 21 H 6.938378 4.877115 4.451822 5.510413 4.036379 22 C 7.204723 5.449650 5.183875 6.353382 4.484359 23 H 7.751339 6.082482 5.980641 6.990416 4.962459 24 H 8.025686 6.268381 5.844795 7.157033 5.430521 25 C 6.109750 4.615547 4.310589 5.644368 3.930986 26 C 5.602544 4.486291 4.476728 5.568732 3.795656 27 C 5.623793 4.243826 3.614482 5.250861 4.046859 28 C 4.397144 3.808039 3.834237 4.914593 3.621558 29 H 6.269764 5.208475 5.354235 6.244022 4.324380 30 C 4.392734 3.553980 2.963838 4.600516 3.838860 31 H 6.252517 4.777905 3.973548 5.673340 4.663996 32 C 3.161439 2.399655 2.291184 3.504276 2.680259 33 H 4.538912 4.395539 4.583678 5.443780 4.274335 34 H 4.514727 3.999091 3.251153 4.933453 4.598603 11 12 13 14 15 11 H 0.000000 12 H 1.800748 0.000000 13 C 2.166081 2.166050 0.000000 14 H 2.378247 3.068106 1.121103 0.000000 15 H 3.074504 2.678426 1.123699 1.801098 0.000000 16 C 2.954916 2.630154 1.524302 2.166539 2.173740 17 H 2.991539 2.194381 2.186730 3.040073 2.802155 18 H 3.078849 3.295993 2.155305 2.295148 3.022799 19 C 4.409854 3.857331 2.556596 3.080252 2.589643 20 H 5.067677 4.710118 3.403678 3.704418 3.607502 21 H 4.689070 4.300279 2.587850 2.881842 2.288693 22 C 5.244285 4.176402 3.516358 4.313393 3.281640 23 H 5.594400 4.478883 4.168057 4.981852 4.158300 24 H 6.227747 5.206978 4.334592 5.012700 3.914578 25 C 4.878840 3.478359 3.332550 4.333951 2.882246 26 C 4.667262 2.967220 3.770890 4.882116 3.592809 27 C 5.128825 3.854120 3.462362 4.350862 2.587605 28 C 4.556019 2.794057 4.070165 5.161207 3.793903 29 H 5.020486 3.378370 4.358630 5.440211 4.390989 30 C 4.951457 3.581353 3.841696 4.756070 3.040853 31 H 5.717171 4.671511 3.830502 4.517811 2.818670 32 C 3.714480 2.290842 3.244231 4.198855 2.852681 33 H 5.076236 3.334420 4.953317 6.030757 4.788104 34 H 5.694015 4.467366 4.630958 5.424065 3.734220 16 17 18 19 20 16 C 0.000000 17 H 1.122746 0.000000 18 H 1.122229 1.799924 0.000000 19 C 1.523043 2.170103 2.153367 0.000000 20 H 2.160943 2.751179 2.257114 1.122166 0.000000 21 H 2.173043 3.045236 2.753749 1.121740 1.804036 22 C 2.579541 2.616981 3.416940 1.530713 2.148599 23 H 2.958410 2.668296 3.609108 2.174710 2.381656 24 H 3.513966 3.711206 4.268525 2.167361 2.537340 25 C 2.918581 2.723523 3.990395 2.476677 3.414171 26 C 3.393064 2.710524 4.403390 3.513558 4.370950 27 C 3.661238 3.751901 4.760504 3.251486 4.304243 28 C 4.244004 3.637255 5.264370 4.650164 5.635745 29 H 3.681143 2.778698 4.531552 3.848423 4.496808 30 C 4.440542 4.353207 5.533022 4.508483 5.615038 31 H 4.086477 4.418326 5.105833 3.406839 4.379235 32 C 3.977189 3.712808 4.966993 4.566409 5.647129 33 H 5.088846 4.340150 6.037025 5.594706 6.523758 34 H 5.388999 5.386577 6.460042 5.403572 6.510544 21 22 23 24 25 21 H 0.000000 22 C 2.170679 0.000000 23 H 3.082635 1.122848 0.000000 24 H 2.393974 1.122786 1.807555 0.000000 25 C 2.864398 1.479969 2.146909 2.151974 0.000000 26 C 4.122682 2.633389 2.744895 3.476224 1.512229 27 C 3.109005 2.640564 3.557026 2.901569 1.513218 28 C 5.042972 4.003079 4.294192 4.774969 2.634163 29 H 4.663864 2.930088 2.605329 3.814208 2.268626 30 C 4.414588 4.027402 4.785602 4.465310 2.648246 31 H 2.937171 2.962110 4.009333 2.872827 2.286605 32 C 4.682616 4.367390 4.946038 5.116378 3.073023 33 H 6.068224 4.899752 5.022626 5.687621 3.591017 34 H 5.152598 4.949900 5.765603 5.243150 3.619142 26 27 28 29 30 26 C 0.000000 27 C 2.508861 0.000000 28 C 1.581553 2.801878 0.000000 29 H 1.071236 3.509862 2.326478 0.000000 30 C 2.787914 1.617582 2.093838 3.844593 0.000000 31 H 3.520296 1.069440 3.855708 4.468755 2.350277 32 C 2.659150 2.665214 1.591212 3.557232 1.566827 33 H 2.300507 3.838810 1.075466 2.668671 2.986076 34 H 3.819286 2.358486 2.968542 4.862210 1.074885 31 32 33 34 31 H 0.000000 32 C 3.532324 0.000000 33 H 4.885194 2.339817 0.000000 34 H 2.736487 2.297319 3.681585 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): 1.0420046 0.6135103 0.4625938 Leave Link 202 at Fri May 8 11:35:53 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 11:35:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 435.647060090 ECS= 5.163880874 EG= 0.654278901 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 441.465219865 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 517.4732491076 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:35:53 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 11:35:53 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 11:35:53 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 11:35:53 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= 0.300215392916812 DIIS: error= 3.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.300215392916812 IErMin= 1 ErrMin= 3.21D-03 ErrMax= 3.21D-03 EMaxC= 1.00D-01 BMatC= 9.96D-04 BMatP= 9.96D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.32D-04 MaxDP=9.19D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.296454728137519 Delta-E= -0.003760664779 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.296454728137519 IErMin= 2 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 9.96D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.542D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.535D+00 0.153D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=5.94D-04 MaxDP=6.96D-03 DE=-3.76D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.295553382116282 Delta-E= -0.000901346021 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.295553382116282 IErMin= 3 ErrMin= 3.67D-04 ErrMax= 3.67D-04 EMaxC= 1.00D-01 BMatC= 7.71D-06 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: 0.193D+00-0.673D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.193D+00-0.671D+00 0.148D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=2.62D-03 DE=-9.01D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.295482601649951 Delta-E= -0.000070780466 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.295482601649951 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 7.71D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.362D-01 0.152D+00-0.579D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.361D-01 0.152D+00-0.578D+00 0.146D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=9.17D-05 MaxDP=1.53D-03 DE=-7.08D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.295468077339706 Delta-E= -0.000014524310 Rises=F Damp=F DIIS: error= 8.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.295468077339706 IErMin= 5 ErrMin= 8.13D-05 ErrMax= 8.13D-05 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-01 0.914D-01-0.111D+00-0.581D+00 0.163D+01 Coeff: -0.290D-01 0.914D-01-0.111D+00-0.581D+00 0.163D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.51D-05 MaxDP=1.28D-03 DE=-1.45D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.295461594886660 Delta-E= -0.000006482453 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.295461594886660 IErMin= 6 ErrMin= 4.61D-05 ErrMax= 4.61D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-01-0.565D-01 0.100D+00 0.205D+00-0.104D+01 0.177D+01 Coeff: 0.169D-01-0.565D-01 0.100D+00 0.205D+00-0.104D+01 0.177D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=4.94D-05 MaxDP=9.08D-04 DE=-6.48D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.295458828533924 Delta-E= -0.000002766353 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.295458828533924 IErMin= 7 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-03 0.276D-02-0.180D-01 0.756D-01-0.531D-01-0.658D+00 Coeff-Com: 0.165D+01 Coeff: -0.421D-03 0.276D-02-0.180D-01 0.756D-01-0.531D-01-0.658D+00 Coeff: 0.165D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=7.66D-04 DE=-2.77D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.295457109866447 Delta-E= -0.000001718667 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.295457109866447 IErMin= 8 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03 0.274D-02-0.151D-01 0.534D-01-0.487D-01-0.811D-01 Coeff-Com: -0.711D+00 0.180D+01 Coeff: -0.635D-03 0.274D-02-0.151D-01 0.534D-01-0.487D-01-0.811D-01 Coeff: -0.711D+00 0.180D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=8.23D-04 DE=-1.72D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.295455843848231 Delta-E= -0.000001266018 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.295455843848231 IErMin= 9 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.107D-02-0.943D-02 0.436D-01-0.524D-01 0.607D-01 Coeff-Com: -0.278D+00-0.192D+00 0.143D+01 Coeff: -0.109D-03 0.107D-02-0.943D-02 0.436D-01-0.524D-01 0.607D-01 Coeff: -0.278D+00-0.192D+00 0.143D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=5.74D-04 DE=-1.27D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.295455280131705 Delta-E= -0.000000563717 Rises=F Damp=F DIIS: error= 8.91D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.295455280131705 IErMin=10 ErrMin= 8.91D-06 ErrMax= 8.91D-06 EMaxC= 1.00D-01 BMatC= 9.04D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.373D-02-0.101D-01 0.204D-01-0.113D-01 0.230D-01 Coeff-Com: -0.590D-01-0.205D+00-0.182D+00 0.142D+01 Coeff: -0.104D-02 0.373D-02-0.101D-01 0.204D-01-0.113D-01 0.230D-01 Coeff: -0.590D-01-0.205D+00-0.182D+00 0.142D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=4.73D-04 DE=-5.64D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.295455040222009 Delta-E= -0.000000239910 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.295455040222009 IErMin=11 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 9.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-03 0.139D-02-0.430D-02 0.120D-01-0.188D-01 0.322D-01 Coeff-Com: -0.236D-01 0.569D-01-0.317D+00 0.736D-01 0.119D+01 Coeff: -0.393D-03 0.139D-02-0.430D-02 0.120D-01-0.188D-01 0.322D-01 Coeff: -0.236D-01 0.569D-01-0.317D+00 0.736D-01 0.119D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.96D-04 DE=-2.40D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.295454992394298 Delta-E= -0.000000047828 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.295454992394298 IErMin=12 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 5.73D-10 BMatP= 3.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-04 0.417D-03-0.179D-02 0.354D-02-0.501D-02 0.240D-02 Coeff-Com: 0.481D-02-0.123D-01 0.443D-01-0.170D+00-0.139D+00 0.127D+01 Coeff: -0.886D-04 0.417D-03-0.179D-02 0.354D-02-0.501D-02 0.240D-02 Coeff: 0.481D-02-0.123D-01 0.443D-01-0.170D+00-0.139D+00 0.127D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=1.04D-04 DE=-4.78D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.295454984664389 Delta-E= -0.000000007730 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.295454984664389 IErMin=13 ErrMin= 5.76D-07 ErrMax= 5.76D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 5.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-04 0.210D-03-0.504D-03 0.190D-02-0.465D-02 0.800D-02 Coeff-Com: -0.561D-02 0.181D-01-0.173D-01-0.665D-02-0.890D-01 0.276D-01 Coeff-Com: 0.107D+01 Coeff: -0.653D-04 0.210D-03-0.504D-03 0.190D-02-0.465D-02 0.800D-02 Coeff: -0.561D-02 0.181D-01-0.173D-01-0.665D-02-0.890D-01 0.276D-01 Coeff: 0.107D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=1.29D-05 DE=-7.73D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.295454984164394 Delta-E= -0.000000000500 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.295454984164394 IErMin=14 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 8.18D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-04-0.570D-04 0.123D-03-0.341D-03 0.789D-03-0.323D-02 Coeff-Com: 0.250D-02-0.159D-02 0.296D-02 0.672D-02 0.204D-01-0.506D-01 Coeff-Com: -0.260D+00 0.128D+01 Coeff: 0.162D-04-0.570D-04 0.123D-03-0.341D-03 0.789D-03-0.323D-02 Coeff: 0.250D-02-0.159D-02 0.296D-02 0.672D-02 0.204D-01-0.506D-01 Coeff: -0.260D+00 0.128D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.26D-06 DE=-5.00D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.295454984113235 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.295454984113235 IErMin=15 ErrMin= 9.29D-08 ErrMax= 9.29D-08 EMaxC= 1.00D-01 BMatC= 9.31D-13 BMatP= 8.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.549D-04-0.151D-03 0.513D-03-0.792D-03 0.170D-02 Coeff-Com: -0.160D-02 0.191D-02-0.185D-02-0.277D-02-0.957D-02 0.193D-01 Coeff-Com: 0.113D+00-0.729D+00 0.161D+01 Coeff: -0.148D-04 0.549D-04-0.151D-03 0.513D-03-0.792D-03 0.170D-02 Coeff: -0.160D-02 0.191D-02-0.185D-02-0.277D-02-0.957D-02 0.193D-01 Coeff: 0.113D+00-0.729D+00 0.161D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=1.07D-06 DE=-5.12D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.295454984104254 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.295454984104254 IErMin=16 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 8.94D-14 BMatP= 9.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-05-0.852D-05 0.201D-04-0.115D-03 0.135D-03-0.483D-03 Coeff-Com: 0.551D-03-0.509D-03 0.291D-03 0.811D-03 0.270D-02-0.549D-02 Coeff-Com: -0.292D-01 0.207D+00-0.673D+00 0.150D+01 Coeff: 0.212D-05-0.852D-05 0.201D-04-0.115D-03 0.135D-03-0.483D-03 Coeff: 0.551D-03-0.509D-03 0.291D-03 0.811D-03 0.270D-02-0.549D-02 Coeff: -0.292D-01 0.207D+00-0.673D+00 0.150D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=4.81D-07 DE=-8.98D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.295454984103799 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.295454984103799 IErMin=17 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 8.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-06 0.238D-05-0.481D-05 0.145D-04 0.275D-04-0.363D-04 Coeff-Com: -0.118D-04-0.999D-04 0.194D-03 0.134D-04 0.478D-03-0.425D-03 Coeff-Com: -0.757D-02 0.407D-01-0.427D-01-0.331D+00 0.134D+01 Coeff: -0.585D-06 0.238D-05-0.481D-05 0.145D-04 0.275D-04-0.363D-04 Coeff: -0.118D-04-0.999D-04 0.194D-03 0.134D-04 0.478D-03-0.425D-03 Coeff: -0.757D-02 0.407D-01-0.427D-01-0.331D+00 0.134D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=8.88D-09 MaxDP=1.61D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=8.88D-09 MaxDP=1.61D-07 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.295454984104 A.U. after 18 cycles Convg = 0.8883D-08 -V/T = 1.0024 KE=-1.235406092194D+02 PE=-8.607231028421D+02 EE= 4.670859179380D+02 Leave Link 502 at Fri May 8 11:35:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:35:54 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:35:54 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9100596339 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:35:54 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 3.628D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:35:54 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 11:35:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.768551484674 Leave Link 401 at Fri May 8 11:35:55 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 11:35:57 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000298 CU -0.000608 UV -0.000330 TOTAL -230.495533 ITN= 1 MaxIt= 64 E= -230.4942972110 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4958996266 DE=-1.60D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4963768713 DE=-4.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4965309630 DE=-1.54D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4965797952 DE=-4.88D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4966058350 DE=-2.60D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4966194318 DE=-1.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4966275203 DE=-8.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4966321698 DE=-4.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4966349017 DE=-2.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4966365057 DE=-1.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4966374523 DE=-9.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4966380131 DE=-5.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4966383461 DE=-3.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4966385446 DE=-1.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4966386631 DE=-1.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4966387342 DE=-7.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4966387769 DE=-4.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4966388026 DE=-2.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4966388181 DE=-1.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4966388276 DE=-9.42D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5066437392 ( 1) 0.7043370 ( 4)-0.3522019 ( 3)-0.2329393 ( 13)-0.2169971 ( 2) 0.1976256 ( 31)-0.1852026 ( 9)-0.1773168 ( 64) 0.1403718 ( 6) 0.1235690 ( 20)-0.0980787 ( 36) 0.0914923 ( 5) 0.0794686 ( 101)-0.0788219 ( 47) 0.0777847 ( 17) 0.0768986 ( 67) 0.0652613 ( 22)-0.0636991 ( 30)-0.0632814 ( 23) 0.0612163 ( 43)-0.0571422 ( 73) 0.0562904 ( 105)-0.0544865 ( 78)-0.0543573 ( 41) 0.0543312 ( 24)-0.0542134 ( 37)-0.0517025 ( 69)-0.0515469 ( 7) 0.0515447 ( 48)-0.0493940 ( 21) 0.0439423 ( 33) 0.0432965 ( 137) 0.0417274 ( 57)-0.0408110 ( 58)-0.0401957 ( 113)-0.0392444 ( 160) 0.0378841 ( 85) 0.0377371 ( 42)-0.0372231 ( 71) 0.0360798 ( 88) 0.0355506 ( 106)-0.0351239 ( 171) 0.0349171 ( 84) 0.0344555 ( 62)-0.0342946 ( 142)-0.0333183 ( 38)-0.0331204 ( 70) 0.0323032 ( 135) 0.0313016 ( 19) 0.0302583 ( 60)-0.0299459 ( ( 2) EIGENVALUE -230.4966388333 ( 4) 0.7365316 ( 1) 0.3208689 ( 6)-0.2191751 ( 20) 0.2163887 ( 47)-0.1498582 ( 5)-0.1265507 ( 13)-0.1246262 ( 3)-0.1212761 ( 2) 0.1168544 ( 24) 0.1156878 ( 22) 0.1122567 ( 37) 0.1116963 ( 7)-0.1038377 ( 31)-0.0983594 ( 9)-0.0933971 ( 137)-0.0875315 ( 113) 0.0830524 ( 58) 0.0811710 ( 71)-0.0782030 ( 21)-0.0780103 ( 70)-0.0693638 ( 106) 0.0683236 ( 64) 0.0648190 ( 36) 0.0580871 ( 19)-0.0561313 ( 76) 0.0544688 ( 17) 0.0528085 ( 45) 0.0502952 ( 32)-0.0479285 ( 30)-0.0418274 ( 99)-0.0381343 ( 166)-0.0370252 ( 26) 0.0367826 ( 66) 0.0360506 ( 101)-0.0359880 ( 39)-0.0351653 ( 107)-0.0347385 ( 41) 0.0339137 ( 154)-0.0329793 ( 72)-0.0327584 ( 125)-0.0321759 ( 23) 0.0321544 ( 67) 0.0311290 ( 48)-0.0294554 ( 149) 0.0290367 ( 52)-0.0282497 ( 108)-0.0280243 ( 49)-0.0275070 ( 103) 0.0273646 ( 173)-0.0273031 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.187264D+01 2 -0.293969D-02 0.109888D+01 3 -0.386903D-02 0.168772D+00 0.172347D+01 4 -0.411836D-01 -0.667530D+00 -0.230679D+00 0.910332D+00 5 0.614372D-01 -0.249380D+00 -0.344507D+00 -0.160698D+00 0.252945D+00 6 0.279947D-02 -0.109185D+00 0.628456D-01 -0.266466D-01 -0.251811D-02 6 6 0.141725D+00 Density Matrix for State 1 1 2 3 4 5 1 0.188580D+01 2 0.293984D-02 0.156284D+01 3 0.386897D-02 -0.168772D+00 0.167593D+01 4 0.411837D-01 0.667530D+00 0.230679D+00 0.469410D+00 5 -0.614373D-01 0.249380D+00 0.344507D+00 0.160698D+00 0.280995D+00 6 -0.279942D-02 0.109185D+00 -0.628455D-01 0.266464D-01 0.251804D-02 6 6 0.125028D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.187922D+01 2 0.728238D-07 0.133086D+01 3 -0.301628D-07 0.315426D-07 0.169970D+01 4 0.652819D-07 0.168228D-06 0.202598D-06 0.689871D+00 5 -0.369585D-07 -0.671290D-07 -0.995367D-07 -0.376662D-08 0.266970D+00 6 0.255549D-07 -0.186470D-07 0.676263D-07 -0.665793D-07 -0.360164D-07 6 6 0.133376D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:38:36 2009, MaxMem= 157286400 cpu: 156.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:38:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:38:37 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0100049 Derivative Coupling 0.0007770899 -0.0003954898 0.0021627110 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000350751 0.0001424833 0.0006596522 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0076433488 0.0034410069 0.0204012971 -0.0142057540 -0.0009132421 -0.0087724838 0.0270643147 -0.0044762321 -0.0193673415 0.0200412641 -0.0182453965 0.0222885589 0.0011740933 -0.0002520477 -0.0000071008 -0.0461388260 -0.0171791665 -0.0336310993 -0.0007337486 0.0070981962 -0.0017730986 0.0064278659 0.0427425444 0.0111045359 -0.0002776878 -0.0022532397 0.0087192798 -0.0018070353 -0.0097094162 -0.0017849108 Unscaled Gradient Difference 0.0012238217 0.0025118072 0.0052084713 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006556697 0.0010083334 0.0015712304 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0159738193 0.0268017735 0.0601883417 -0.0906840298 -0.0079384476 -0.0103915515 0.0360778605 -0.0199473649 -0.0461936827 0.0651593805 -0.0426629021 -0.1003465751 0.0029143140 -0.0148857786 0.0062444498 -0.0535218146 0.0583199339 0.0030329189 -0.0032300367 0.0058081173 -0.0000815267 0.0204645917 -0.0289570508 0.0826205336 -0.0017812935 0.0128101566 -0.0102208631 0.0067477172 0.0071314221 0.0083682534 Gradient of iOther State 0.0041293881 -0.0129422309 0.0013080518 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0034177589 0.0071734543 -0.0031351006 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0935740694 -0.0136109920 -0.0632371837 0.0505708853 -0.0254404373 -0.0670540065 0.0384196379 0.0273215739 0.0863086800 -0.0978442605 -0.0449795472 0.0892132540 0.0003126969 0.0118753153 -0.0035767384 -0.0439773149 -0.0912657894 0.0390686129 0.0005189400 0.0009638843 -0.0030174321 -0.0360607315 0.1531844540 -0.0750167428 0.0018428801 -0.0073933466 0.0068219113 -0.0080684319 -0.0048863384 -0.0076833059 Gradient of iVec State. 0.0053532098 -0.0104304237 0.0065165231 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0027620893 0.0081817877 -0.0015638701 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1095478887 0.0131907816 -0.0030488421 -0.0401131445 -0.0333788850 -0.0774455579 0.0744974984 0.0073742090 0.0401149973 -0.0326848800 -0.0876424492 -0.0111333211 0.0032270109 -0.0030104633 0.0026677114 -0.0974991295 -0.0329458555 0.0421015317 -0.0027110967 0.0067720016 -0.0030989588 -0.0155961398 0.1242274032 0.0076037908 0.0000615866 0.0054168100 -0.0033989518 -0.0013207147 0.0022450837 0.0006849475 The angle between DerCp and UGrDif has cos= 0.273 and it is: 1.294 rad or : 74.13 degrees. The length**2 of DerCp is:0.0089 and GrDif is:0.0481 But the length of DerCp is:0.0944 and GrDif is:0.2193 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0944) and UGrDif(L=0.2193) is 74.13 degs Angle of Force (L=0.2559) and UGrDif(L=0.2193) is 79.29 degs Angle of Force (L=0.2559) and DerCp (L=0.0944) is 57.55 degs Projected Gradient of iVec State. 0.0041870545 -0.0099915832 0.0031820773 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0028443497 0.0079292889 -0.0025800559 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0978835265 0.0069719820 -0.0350488290 -0.0154246058 -0.0316877002 -0.0644498934 0.0342058261 0.0147279148 0.0699532240 -0.0644178148 -0.0595749173 -0.0378982776 0.0014125264 -0.0019173664 0.0023697241 -0.0292043853 -0.0113778705 0.0898078617 -0.0015076311 -0.0036150661 -0.0005718742 -0.0257524768 0.0648348371 -0.0122739741 0.0005446136 0.0079910642 -0.0153019242 0.0009177164 0.0157094166 0.0028119414 Projected Ivec Gradient: RMS= 0.02136 MAX= 0.09788 Leave Link 1003 at Fri May 8 11:39:36 2009, MaxMem= 157286400 cpu: 59.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.124227403 RMS 0.025337724 Leave Link 716 at Fri May 8 11:39:37 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 11:39:37 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.554505744 ECS= 1.773268814 EG= 0.245635460 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.573410018 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 115.8578318523 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:39:41 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 11:39:42 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 11:39:42 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 11:39:42 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= 0.337560225573142 DIIS: error= 2.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.337560225573142 IErMin= 1 ErrMin= 2.63D-03 ErrMax= 2.63D-03 EMaxC= 1.00D-01 BMatC= 3.48D-04 BMatP= 3.48D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.41D-03 MaxDP=9.19D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.336031958699891 Delta-E= -0.001528266873 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.336031958699891 IErMin= 2 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 6.70D-05 BMatP= 3.48D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: -0.624D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.616D+00 0.162D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=7.29D-03 DE=-1.53D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.335554285893664 Delta-E= -0.000477672806 Rises=F Damp=F DIIS: error= 3.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.335554285893664 IErMin= 3 ErrMin= 3.08D-04 ErrMax= 3.08D-04 EMaxC= 1.00D-01 BMatC= 4.76D-06 BMatP= 6.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: 0.282D+00-0.887D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.281D+00-0.884D+00 0.160D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.59D-04 MaxDP=2.67D-03 DE=-4.78D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.335501211714188 Delta-E= -0.000053074179 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.335501211714188 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 7.41D-07 BMatP= 4.76D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.101D+00 0.354D+00-0.924D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.101D+00 0.354D+00-0.923D+00 0.167D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=1.53D-03 DE=-5.31D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.335488787597100 Delta-E= -0.000012424117 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.335488787597100 IErMin= 5 ErrMin= 7.27D-05 ErrMax= 7.27D-05 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 7.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-02-0.427D-01 0.244D+00-0.101D+01 0.180D+01 Coeff: 0.678D-02-0.427D-01 0.244D+00-0.101D+01 0.180D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=1.31D-03 DE=-1.24D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.335483047731586 Delta-E= -0.000005739866 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.335483047731586 IErMin= 6 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 2.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-02 0.233D-02-0.179D+00 0.112D+01-0.267D+01 0.273D+01 Coeff: 0.599D-02 0.233D-02-0.179D+00 0.112D+01-0.267D+01 0.273D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=1.44D-03 DE=-5.74D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.335478894540032 Delta-E= -0.000004153192 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.335478894540032 IErMin= 7 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02 0.668D-02 0.674D-01-0.557D+00 0.160D+01-0.244D+01 Coeff-Com: 0.233D+01 Coeff: -0.460D-02 0.668D-02 0.674D-01-0.557D+00 0.160D+01-0.244D+01 Coeff: 0.233D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=1.22D-03 DE=-4.15D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.335476735320185 Delta-E= -0.000002159220 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.335476735320185 IErMin= 8 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02-0.667D-02 0.100D-01 0.371D-02-0.826D-01 0.348D+00 Coeff-Com: -0.134D+01 0.206D+01 Coeff: 0.189D-02-0.667D-02 0.100D-01 0.371D-02-0.826D-01 0.348D+00 Coeff: -0.134D+01 0.206D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.04D-03 DE=-2.16D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.335475901517611 Delta-E= -0.000000833803 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.335475901517611 IErMin= 9 ErrMin= 6.07D-06 ErrMax= 6.07D-06 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.654D-02-0.117D-01-0.268D-01 0.144D+00-0.219D+00 Coeff-Com: 0.359D+00-0.769D+00 0.152D+01 Coeff: -0.197D-02 0.654D-02-0.117D-01-0.268D-01 0.144D+00-0.219D+00 Coeff: 0.359D+00-0.769D+00 0.152D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=3.15D-04 DE=-8.34D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.335475825698254 Delta-E= -0.000000075819 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.335475825698254 IErMin=10 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 2.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.317D-02 0.324D-02 0.215D-01-0.834D-01 0.122D+00 Coeff-Com: -0.133D+00 0.163D+00-0.493D+00 0.140D+01 Coeff: 0.109D-02-0.317D-02 0.324D-02 0.215D-01-0.834D-01 0.122D+00 Coeff: -0.133D+00 0.163D+00-0.493D+00 0.140D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=7.71D-05 DE=-7.58D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.335475820524124 Delta-E= -0.000000005174 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.335475820524124 IErMin=11 ErrMin= 6.21D-07 ErrMax= 6.21D-07 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 3.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-03 0.103D-02-0.135D-02-0.589D-02 0.252D-01-0.410D-01 Coeff-Com: 0.605D-01-0.794D-01 0.187D+00-0.679D+00 0.153D+01 Coeff: -0.326D-03 0.103D-02-0.135D-02-0.589D-02 0.252D-01-0.410D-01 Coeff: 0.605D-01-0.794D-01 0.187D+00-0.679D+00 0.153D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=8.90D-06 DE=-5.17D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.335475820193238 Delta-E= -0.000000000331 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.335475820193238 IErMin=12 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 3.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.466D-03 0.587D-03 0.273D-02-0.112D-01 0.176D-01 Coeff-Com: -0.247D-01 0.319D-01-0.777D-01 0.282D+00-0.829D+00 0.161D+01 Coeff: 0.148D-03-0.466D-03 0.587D-03 0.273D-02-0.112D-01 0.176D-01 Coeff: -0.247D-01 0.319D-01-0.777D-01 0.282D+00-0.829D+00 0.161D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=3.38D-06 DE=-3.31D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.335475820160639 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.335475820160639 IErMin=13 ErrMin= 5.56D-08 ErrMax= 5.56D-08 EMaxC= 1.00D-01 BMatC= 2.19D-13 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-04 0.259D-03-0.364D-03-0.114D-02 0.520D-02-0.838D-02 Coeff-Com: 0.116D-01-0.151D-01 0.375D-01-0.134D+00 0.401D+00-0.943D+00 Coeff-Com: 0.165D+01 Coeff: -0.818D-04 0.259D-03-0.364D-03-0.114D-02 0.520D-02-0.838D-02 Coeff: 0.116D-01-0.151D-01 0.375D-01-0.134D+00 0.401D+00-0.943D+00 Coeff: 0.165D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=9.52D-07 DE=-3.26D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.335475820158081 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.335475820158081 IErMin=14 ErrMin= 1.85D-08 ErrMax= 1.85D-08 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 2.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-04-0.872D-04 0.120D-03 0.374D-03-0.168D-02 0.271D-02 Coeff-Com: -0.363D-02 0.465D-02-0.113D-01 0.410D-01-0.123D+00 0.309D+00 Coeff-Com: -0.739D+00 0.152D+01 Coeff: 0.280D-04-0.872D-04 0.120D-03 0.374D-03-0.168D-02 0.271D-02 Coeff: -0.363D-02 0.465D-02-0.113D-01 0.410D-01-0.123D+00 0.309D+00 Coeff: -0.739D+00 0.152D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=2.80D-07 DE=-2.56D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.335475820157754 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.10D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.335475820157754 IErMin=15 ErrMin= 6.10D-09 ErrMax= 6.10D-09 EMaxC= 1.00D-01 BMatC= 2.26D-15 BMatP= 1.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-05 0.950D-05-0.179D-04 0.104D-04 0.111D-04-0.690D-04 Coeff-Com: 0.380D-04-0.165D-04 0.729D-04-0.536D-03 0.216D-02-0.103D-01 Coeff-Com: 0.934D-01-0.581D+00 0.150D+01 Coeff: -0.319D-05 0.950D-05-0.179D-04 0.104D-04 0.111D-04-0.690D-04 Coeff: 0.380D-04-0.165D-04 0.729D-04-0.536D-03 0.216D-02-0.103D-01 Coeff: 0.934D-01-0.581D+00 0.150D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=7.88D-08 DE=-3.27D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.335475820157896 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.04D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.335475820157754 IErMin=16 ErrMin= 2.04D-09 ErrMax= 2.04D-09 EMaxC= 1.00D-01 BMatC= 3.06D-16 BMatP= 2.26D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.66D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.604D-06-0.896D-06-0.990D-05 0.591D-04-0.861D-04 0.178D-03 Coeff-Com: -0.275D-03 0.695D-03-0.243D-02 0.737D-02-0.175D-01 0.121D-01 Coeff-Com: 0.160D+00-0.818D+00 0.166D+01 Coeff: 0.604D-06-0.896D-06-0.990D-05 0.591D-04-0.861D-04 0.178D-03 Coeff: -0.275D-03 0.695D-03-0.243D-02 0.737D-02-0.175D-01 0.121D-01 Coeff: 0.160D+00-0.818D+00 0.166D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=3.54D-08 DE= 1.42D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.01D-09 MaxDP=3.54D-08 DE= 1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.335475820158 A.U. after 17 cycles Convg = 0.5010D-08 -V/T = 1.0068 KE=-4.897736708987D+01 PE=-1.625556123755D+02 EE= 9.601062343317D+01 Leave Link 502 at Fri May 8 11:39:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:39:42 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.335475820158 ONIOM: gridpoint 2 method: high system: model energy: -230.496638833275 ONIOM: gridpoint 3 method: low system: real energy: 0.295454984104 ONIOM: extrapolated energy = -230.536659669329 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0945) and UGrDif(L=0.2199) is 73.83 degs Angle of Force (L=0.2541) and UGrDif(L=0.2199) is 78.83 degs Angle of Force (L=0.2541) and DerCp (L=0.0945) is 57.65 degs Conical Intersection: SCoef= 0.09097548 EDif= -0.01000491 (' Scaled Projected Gradient of iVec State. ') 0.0031171683 -0.0070852837 0.0026534510 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0020184382 0.0058035655 -0.0017619778 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0986171079 0.0115163112 -0.0302277010 -0.0233628353 -0.0323758521 -0.0655057086 0.0378020505 0.0129541290 0.0656613753 -0.0585127557 -0.0635460536 -0.0459047593 0.0016823175 -0.0031778765 0.0028961884 -0.0346619335 -0.0068110671 0.0893755981 -0.0017950391 -0.0029800361 -0.0006150242 -0.0227061527 0.0605646975 -0.0040670897 0.0003887117 0.0090252780 -0.0159854921 0.0014497987 0.0161121880 0.0034811401 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:39:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003117168 0.007085284 -0.002653451 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.002018438 -0.005803565 0.001761978 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.098617108 -0.011516311 0.030227701 26 6 0.023362835 0.032375852 0.065505709 27 6 -0.037802050 -0.012954129 -0.065661375 28 6 0.058512756 0.063546054 0.045904759 29 1 -0.001682318 0.003177877 -0.002896188 30 6 0.034661934 0.006811067 -0.089375598 31 1 0.001795039 0.002980036 0.000615024 32 6 0.022706153 -0.060564697 0.004067090 33 1 -0.000388712 -0.009025278 0.015985492 34 1 -0.001449799 -0.016112188 -0.003481140 ------------------------------------------------------------------- Cartesian Forces: Max 0.098617108 RMS 0.021310637 Leave Link 716 at Fri May 8 11:39:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092997266 RMS 0.014234012 Search for a local minimum. Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.00452 0.00487 0.00584 0.00716 0.01073 Eigenvalues --- 0.01285 0.01698 0.01724 0.01825 0.01913 Eigenvalues --- 0.02133 0.02205 0.02411 0.03034 0.03329 Eigenvalues --- 0.03527 0.03562 0.03714 0.03795 0.04302 Eigenvalues --- 0.04727 0.04816 0.04898 0.04906 0.05010 Eigenvalues --- 0.05101 0.06030 0.06231 0.06299 0.06467 Eigenvalues --- 0.07081 0.08422 0.08474 0.08475 0.08490 Eigenvalues --- 0.08612 0.08623 0.08772 0.09159 0.09680 Eigenvalues --- 0.09906 0.10139 0.11929 0.12315 0.12336 Eigenvalues --- 0.12390 0.12612 0.13208 0.14216 0.14625 Eigenvalues --- 0.15894 0.15985 0.16570 0.16673 0.17869 Eigenvalues --- 0.20801 0.21651 0.21827 0.21958 0.23536 Eigenvalues --- 0.28017 0.29224 0.29347 0.29709 0.30066 Eigenvalues --- 0.30162 0.30307 0.30708 0.31189 0.31190 Eigenvalues --- 0.31276 0.31276 0.31284 0.31285 0.31289 Eigenvalues --- 0.31289 0.31333 0.31339 0.31342 0.31345 Eigenvalues --- 0.31387 0.31387 0.31451 0.31452 0.32469 Eigenvalues --- 0.35033 0.36486 0.36491 0.36498 0.36576 Eigenvalues --- 0.38931 0.39191 0.44049 0.47719 0.54314 Eigenvalues --- 17.017261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 85.23 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.03595599 RMS(Int)= 0.00050020 Iteration 2 RMS(Cart)= 0.00072548 RMS(Int)= 0.00021248 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00021248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12191 0.00000 0.00000 0.00001 0.00001 2.12192 R2 2.12171 0.00000 0.00000 -0.00001 -0.00001 2.12170 R3 2.88705 0.00059 0.00000 -0.00048 -0.00052 2.88654 R4 2.80612 0.00673 0.00000 0.03392 0.03405 2.84017 R5 2.11981 0.00000 0.00000 0.00001 0.00001 2.11982 R6 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R7 2.87500 -0.00199 0.00000 0.00399 0.00399 2.87899 R8 2.12160 -0.00001 0.00000 -0.00002 -0.00002 2.12158 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.87960 -0.00297 0.00000 0.00538 0.00517 2.88477 R11 2.11861 0.00000 0.00000 0.00001 0.00001 2.11862 R12 2.12357 0.00001 0.00000 0.00002 0.00002 2.12359 R13 2.87401 -0.00277 0.00000 0.00558 0.00558 2.87958 R14 2.11858 0.00000 0.00000 0.00000 0.00000 2.11857 R15 2.12348 -0.00001 0.00000 -0.00002 -0.00002 2.12347 R16 2.88051 -0.00315 0.00000 0.00555 0.00534 2.88585 R17 2.12168 0.00001 0.00000 0.00002 0.00002 2.12170 R18 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 R19 2.87813 -0.00252 0.00000 0.00427 0.00428 2.88241 R20 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 R21 2.11978 0.00000 0.00000 -0.00001 -0.00001 2.11978 R22 2.89263 -0.00065 0.00000 -0.00166 -0.00170 2.89093 R23 2.12187 -0.00001 0.00000 -0.00001 -0.00001 2.12186 R24 2.12176 0.00000 0.00000 0.00001 0.00001 2.12177 R25 2.79674 0.00291 0.00000 0.00005 0.00017 2.79691 R26 2.85770 -0.09300 0.00000 -0.01270 -0.01294 2.84476 R27 2.85957 -0.08835 0.00000 -0.01323 -0.01335 2.84621 R28 2.98870 -0.04758 0.00000 0.02906 0.02921 3.01791 R29 2.02434 0.00121 0.00000 -0.00047 -0.00047 2.02387 R30 3.05679 -0.06239 0.00000 0.01075 0.01080 3.06759 R31 2.02095 0.00236 0.00000 -0.00024 -0.00024 2.02070 R32 3.00695 -0.08160 0.00000 0.01298 0.01328 3.02023 R33 2.03234 -0.00217 0.00000 -0.00026 -0.00026 2.03207 R34 2.96087 -0.06618 0.00000 -0.00683 -0.00674 2.95414 R35 2.03124 -0.00203 0.00000 -0.00001 -0.00001 2.03122 A1 1.87501 0.00090 0.00000 0.00242 0.00232 1.87732 A2 1.91552 -0.00177 0.00000 0.00345 0.00341 1.91893 A3 2.05614 -0.00074 0.00000 0.00140 0.00153 2.05768 A4 1.90671 -0.00183 0.00000 0.00886 0.00896 1.91567 A5 2.08689 -0.00185 0.00000 0.00869 0.00854 2.09543 A6 1.59623 0.00548 0.00000 -0.02811 -0.02825 1.56798 A7 1.89361 -0.00028 0.00000 -0.00318 -0.00335 1.89027 A8 1.87959 0.00060 0.00000 0.00595 0.00616 1.88575 A9 1.99561 -0.00054 0.00000 -0.00638 -0.00652 1.98909 A10 1.87209 -0.00008 0.00000 0.00102 0.00101 1.87310 A11 1.90493 0.00065 0.00000 -0.00354 -0.00338 1.90155 A12 1.91401 -0.00033 0.00000 0.00657 0.00646 1.92047 A13 1.90078 0.00040 0.00000 -0.00082 -0.00078 1.90000 A14 1.89858 0.00142 0.00000 -0.00142 -0.00150 1.89708 A15 1.97585 -0.00299 0.00000 0.00452 0.00459 1.98044 A16 1.86363 -0.00045 0.00000 -0.00028 -0.00027 1.86336 A17 1.92035 0.00049 0.00000 -0.00290 -0.00307 1.91727 A18 1.90121 0.00127 0.00000 0.00065 0.00078 1.90199 A19 1.90658 0.00188 0.00000 -0.00419 -0.00395 1.90263 A20 1.90700 0.00009 0.00000 0.00135 0.00130 1.90829 A21 1.97558 -0.00329 0.00000 0.00594 0.00562 1.98120 A22 1.86182 -0.00050 0.00000 -0.00063 -0.00067 1.86114 A23 1.90606 0.00151 0.00000 -0.00390 -0.00385 1.90221 A24 1.90338 0.00046 0.00000 0.00105 0.00119 1.90456 A25 1.89958 0.00161 0.00000 -0.00517 -0.00517 1.89441 A26 1.90888 0.00026 0.00000 0.00143 0.00150 1.91038 A27 1.97707 -0.00311 0.00000 0.00774 0.00758 1.98465 A28 1.86242 -0.00047 0.00000 -0.00085 -0.00087 1.86154 A29 1.90266 0.00180 0.00000 -0.00515 -0.00496 1.89770 A30 1.90972 0.00007 0.00000 0.00145 0.00133 1.91105 A31 1.92829 0.00052 0.00000 -0.00218 -0.00233 1.92596 A32 1.88656 0.00171 0.00000 -0.00205 -0.00191 1.88465 A33 1.99073 -0.00371 0.00000 0.00897 0.00898 1.99971 A34 1.86046 -0.00057 0.00000 -0.00106 -0.00107 1.85939 A35 1.90727 0.00050 0.00000 -0.00066 -0.00061 1.90665 A36 1.88544 0.00178 0.00000 -0.00372 -0.00377 1.88168 A37 1.89558 0.00073 0.00000 0.00458 0.00448 1.90006 A38 1.91224 0.00150 0.00000 -0.00197 -0.00181 1.91043 A39 2.01205 -0.00382 0.00000 -0.00589 -0.00601 2.00603 A40 1.86789 -0.00056 0.00000 0.00101 0.00100 1.86889 A41 1.87046 0.00179 0.00000 0.00358 0.00376 1.87422 A42 1.90008 0.00055 0.00000 -0.00070 -0.00082 1.89926 A43 1.90436 -0.00092 0.00000 0.00206 0.00190 1.90627 A44 1.89462 -0.00040 0.00000 0.00942 0.00957 1.90418 A45 1.93184 0.00229 0.00000 -0.02501 -0.02511 1.90673 A46 1.87108 0.00030 0.00000 0.00333 0.00327 1.87435 A47 1.92672 -0.00033 0.00000 0.00169 0.00176 1.92848 A48 1.93379 -0.00103 0.00000 0.00952 0.00945 1.94323 A49 2.15202 0.00599 0.00000 -0.00474 -0.00454 2.14748 A50 2.16093 0.00536 0.00000 -0.00388 -0.00396 2.15697 A51 1.95554 -0.01004 0.00000 0.00535 0.00501 1.96055 A52 2.03713 -0.00115 0.00000 -0.00370 -0.00381 2.03333 A53 2.12763 0.00245 0.00000 0.00563 0.00550 2.13313 A54 2.11822 -0.00116 0.00000 -0.00138 -0.00151 2.11671 A55 2.01568 0.00019 0.00000 0.00480 0.00480 2.02049 A56 2.15869 0.00037 0.00000 0.00584 0.00578 2.16447 A57 2.10565 0.00013 0.00000 -0.00958 -0.00962 2.09604 A58 1.98764 0.01501 0.00000 0.02059 0.02033 2.00797 A59 2.07196 -0.00230 0.00000 -0.00949 -0.01088 2.06108 A60 2.11984 -0.01247 0.00000 0.01986 0.01907 2.13892 A61 1.98323 0.01490 0.00000 0.02192 0.02183 2.00507 A62 2.11168 -0.00726 0.00000 -0.01084 -0.01178 2.09990 A63 2.08864 -0.00786 0.00000 0.01368 0.01311 2.10175 A64 1.95749 0.01354 0.00000 -0.01930 -0.01954 1.93795 A65 1.94396 0.01649 0.00000 0.00628 0.00609 1.95004 A66 1.44962 -0.03834 0.00000 -0.01088 -0.01085 1.43877 D1 -2.74257 0.00039 0.00000 0.02874 0.02870 -2.71387 D2 -0.72156 0.00046 0.00000 0.03142 0.03140 -0.69016 D3 1.41018 0.00013 0.00000 0.04000 0.03986 1.45004 D4 -0.69100 -0.00062 0.00000 0.03888 0.03887 -0.65212 D5 1.33002 -0.00054 0.00000 0.04156 0.04157 1.37159 D6 -2.82143 -0.00088 0.00000 0.05014 0.05003 -2.77140 D7 1.44046 -0.00074 0.00000 0.03850 0.03825 1.47872 D8 -2.82170 -0.00066 0.00000 0.04119 0.04094 -2.78076 D9 -0.68997 -0.00100 0.00000 0.04976 0.04941 -0.64056 D10 2.16816 -0.01686 0.00000 -0.00645 -0.00655 2.16160 D11 0.57810 0.01502 0.00000 0.01118 0.01126 0.58936 D12 -0.16222 -0.01511 0.00000 -0.02339 -0.02356 -0.18578 D13 -1.75228 0.01677 0.00000 -0.00576 -0.00575 -1.75802 D14 -2.13751 -0.01590 0.00000 -0.01855 -0.01860 -2.15611 D15 2.55562 0.01599 0.00000 -0.00092 -0.00079 2.55484 D16 -0.49723 0.00005 0.00000 -0.03151 -0.03163 -0.52886 D17 -2.52224 -0.00041 0.00000 -0.02995 -0.03006 -2.55231 D18 1.64488 -0.00107 0.00000 -0.03275 -0.03302 1.61185 D19 -2.62146 0.00030 0.00000 -0.02036 -0.02040 -2.64187 D20 1.63671 -0.00016 0.00000 -0.01880 -0.01884 1.61787 D21 -0.47935 -0.00082 0.00000 -0.02160 -0.02180 -0.50115 D22 1.61559 0.00021 0.00000 -0.02331 -0.02337 1.59222 D23 -0.40942 -0.00025 0.00000 -0.02175 -0.02180 -0.43122 D24 -2.52549 -0.00091 0.00000 -0.02455 -0.02476 -2.55025 D25 1.68257 0.00091 0.00000 -0.01276 -0.01276 1.66981 D26 -0.34816 0.00040 0.00000 -0.01042 -0.01046 -0.35862 D27 -2.47282 0.00197 0.00000 -0.01675 -0.01676 -2.48958 D28 -2.46940 -0.00031 0.00000 -0.01280 -0.01283 -2.48223 D29 1.78306 -0.00081 0.00000 -0.01045 -0.01053 1.77252 D30 -0.34160 0.00076 0.00000 -0.01679 -0.01683 -0.35843 D31 -0.43201 0.00017 0.00000 -0.01440 -0.01445 -0.44646 D32 -2.46274 -0.00034 0.00000 -0.01206 -0.01215 -2.47489 D33 1.69578 0.00123 0.00000 -0.01839 -0.01845 1.67734 D34 -1.38924 -0.00144 0.00000 0.01986 0.01970 -1.36954 D35 0.63933 -0.00096 0.00000 0.01674 0.01660 0.65593 D36 2.77452 -0.00282 0.00000 0.02497 0.02471 2.79923 D37 0.73885 -0.00018 0.00000 0.01570 0.01565 0.75449 D38 2.76742 0.00031 0.00000 0.01258 0.01254 2.77996 D39 -1.38057 -0.00155 0.00000 0.02082 0.02065 -1.35992 D40 2.76725 0.00032 0.00000 0.01337 0.01336 2.78062 D41 -1.48736 0.00081 0.00000 0.01025 0.01026 -1.47710 D42 0.64783 -0.00105 0.00000 0.01849 0.01837 0.66620 D43 -0.39488 0.00083 0.00000 -0.02105 -0.02109 -0.41597 D44 1.63464 0.00142 0.00000 -0.02471 -0.02474 1.60989 D45 -2.55135 0.00251 0.00000 -0.02514 -0.02515 -2.57650 D46 -2.51257 -0.00044 0.00000 -0.01593 -0.01598 -2.52855 D47 -0.48305 0.00015 0.00000 -0.01959 -0.01963 -0.50268 D48 1.61415 0.00125 0.00000 -0.02003 -0.02004 1.59411 D49 1.73985 -0.00093 0.00000 -0.01282 -0.01289 1.72697 D50 -2.51382 -0.00034 0.00000 -0.01648 -0.01654 -2.53036 D51 -0.41662 0.00076 0.00000 -0.01691 -0.01695 -0.43357 D52 -2.43608 -0.00152 0.00000 -0.01004 -0.01021 -2.44629 D53 -0.40135 -0.00094 0.00000 -0.00732 -0.00749 -0.40883 D54 1.74866 -0.00182 0.00000 -0.01414 -0.01436 1.73430 D55 1.67932 0.00010 0.00000 -0.01317 -0.01322 1.66609 D56 -2.56914 0.00067 0.00000 -0.01046 -0.01050 -2.57964 D57 -0.41913 -0.00020 0.00000 -0.01727 -0.01738 -0.43651 D58 -0.33825 -0.00046 0.00000 -0.00955 -0.00960 -0.34785 D59 1.69648 0.00011 0.00000 -0.00683 -0.00687 1.68961 D60 -2.43670 -0.00076 0.00000 -0.01364 -0.01375 -2.45045 D61 1.30544 0.00004 0.00000 0.02647 0.02635 1.33179 D62 -2.94409 -0.00032 0.00000 0.03680 0.03670 -2.90739 D63 -0.81813 -0.00041 0.00000 0.03902 0.03873 -0.77939 D64 -0.80671 0.00026 0.00000 0.02177 0.02174 -0.78496 D65 1.22695 -0.00010 0.00000 0.03210 0.03209 1.25904 D66 -2.93027 -0.00019 0.00000 0.03432 0.03413 -2.89614 D67 -2.82130 -0.00030 0.00000 0.01906 0.01901 -2.80229 D68 -0.78764 -0.00066 0.00000 0.02939 0.02936 -0.75828 D69 1.33832 -0.00075 0.00000 0.03161 0.03140 1.36972 D70 1.72859 0.00347 0.00000 -0.03238 -0.03250 1.69609 D71 -1.21489 -0.00418 0.00000 -0.01107 -0.01107 -1.22597 D72 -0.38177 0.00333 0.00000 -0.01960 -0.01974 -0.40151 D73 2.95794 -0.00432 0.00000 0.00171 0.00168 2.95962 D74 -2.45182 0.00382 0.00000 -0.03081 -0.03099 -2.48281 D75 0.88789 -0.00384 0.00000 -0.00951 -0.00956 0.87833 D76 -2.79107 -0.00544 0.00000 -0.02243 -0.02243 -2.81350 D77 0.32886 0.00203 0.00000 0.00657 0.00647 0.33533 D78 0.17316 0.00277 0.00000 -0.04231 -0.04249 0.13067 D79 -2.99009 0.01024 0.00000 -0.01331 -0.01359 -3.00367 D80 2.79501 0.00724 0.00000 0.02038 0.02054 2.81556 D81 -0.26147 -0.00202 0.00000 0.00663 0.00673 -0.25474 D82 -0.16816 -0.00108 0.00000 0.04048 0.04079 -0.12737 D83 3.05855 -0.01035 0.00000 0.02673 0.02697 3.08552 D84 0.72533 0.01863 0.00000 0.02176 0.02154 0.74686 D85 -2.88232 0.01587 0.00000 0.09232 0.09170 -2.79062 D86 -2.39473 0.01115 0.00000 -0.00717 -0.00717 -2.40190 D87 0.28080 0.00839 0.00000 0.06338 0.06300 0.34380 D88 -0.74802 -0.01872 0.00000 -0.02819 -0.02804 -0.77606 D89 2.86021 -0.01650 0.00000 -0.08665 -0.08631 2.77390 D90 2.31126 -0.00975 0.00000 -0.01410 -0.01402 2.29724 D91 -0.36369 -0.00753 0.00000 -0.07257 -0.07230 -0.43599 D92 2.99058 -0.00702 0.00000 0.01623 0.01628 3.00686 D93 -1.36749 -0.00386 0.00000 0.01838 0.01854 -1.34896 D94 0.32925 -0.00749 0.00000 -0.04780 -0.04853 0.28072 D95 2.25436 -0.00432 0.00000 -0.04565 -0.04627 2.20809 D96 -2.97354 0.00673 0.00000 -0.04061 -0.04100 -3.01454 D97 1.37024 0.00613 0.00000 -0.01595 -0.01600 1.35424 D98 -0.29185 0.00461 0.00000 0.00980 0.01007 -0.28178 D99 -2.23126 0.00401 0.00000 0.03445 0.03507 -2.19619 Item Value Threshold Converged? Maximum Force 0.092997 0.000450 NO RMS Force 0.014234 0.000300 NO Maximum Displacement 0.118019 0.001800 NO RMS Displacement 0.036047 0.001200 NO Predicted change in Energy=-3.469775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:39:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905478 0.283919 0.842317 2 1 0 -3.165207 0.440947 1.923393 3 1 0 -3.660060 -0.427734 0.412508 4 6 0 -2.965006 1.613981 0.093575 5 1 0 -3.152768 1.399433 -0.991349 6 1 0 -3.848030 2.190047 0.477920 7 6 0 -1.699446 2.452641 0.220265 8 1 0 -1.220880 2.239793 1.213295 9 1 0 -1.985948 3.537729 0.224978 10 6 0 -0.694060 2.209561 -0.902445 11 1 0 -0.838908 2.987030 -1.697101 12 1 0 -0.905358 1.215683 -1.382430 13 6 0 0.756538 2.240748 -0.436839 14 1 0 1.069478 3.310564 -0.316716 15 1 0 0.833888 1.766500 0.578928 16 6 0 1.724387 1.551465 -1.396149 17 1 0 1.180603 0.795030 -2.022793 18 1 0 2.121414 2.326515 -2.104009 19 6 0 2.916898 0.881317 -0.721331 20 1 0 3.833109 1.058146 -1.344667 21 1 0 3.099639 1.360511 0.276302 22 6 0 2.781892 -0.629908 -0.525602 23 1 0 2.955179 -1.146731 -1.507253 24 1 0 3.578202 -0.981121 0.183763 25 6 0 1.428577 -0.936209 -0.010532 26 6 0 0.292881 -1.374097 -0.896320 27 6 0 0.967862 -0.587577 1.380399 28 6 0 -1.179108 -1.219594 -0.296476 29 1 0 0.454835 -1.775604 -1.875900 30 6 0 -0.639433 -0.566361 1.606779 31 1 0 1.624949 -0.302053 2.174210 32 6 0 -1.452916 0.150044 0.480369 33 1 0 -1.968314 -1.804057 -0.734523 34 1 0 -1.049436 -0.665042 2.595476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122872 0.000000 3 H 1.122755 1.811701 0.000000 4 C 1.527489 2.182732 2.180234 0.000000 5 H 2.160522 3.068316 2.359385 1.121760 0.000000 6 H 2.157432 2.369597 2.625336 1.122187 1.807542 7 C 2.558284 3.015959 3.489631 1.523497 2.165502 8 H 2.607861 2.742352 3.702237 2.165037 3.049401 9 H 3.437139 3.723617 4.308447 2.162551 2.722725 10 C 3.412134 4.149689 4.181098 2.550287 2.590262 11 H 4.245723 5.000218 4.906114 3.100335 2.893527 12 H 3.133395 4.078676 3.675731 2.565031 2.288572 13 C 4.344627 4.918340 5.229582 3.811046 4.037074 14 H 5.128763 5.584384 6.072492 4.395883 4.683472 15 H 4.031163 4.422379 5.003791 3.832809 4.300457 16 C 5.296513 6.013380 6.015042 4.920731 4.896286 17 H 5.016587 5.880801 5.554985 4.726073 4.495252 18 H 6.174357 6.908234 6.880711 5.586479 5.469414 19 C 6.058213 6.646841 6.801145 5.983115 6.097721 20 H 7.126772 7.748392 7.838564 6.970787 7.003128 21 H 6.127059 6.542690 6.993561 6.072689 6.379737 22 C 5.920512 6.520145 6.513038 6.200424 6.289303 23 H 6.474144 7.193690 6.925592 6.725532 6.637479 24 H 6.638683 7.107893 7.262987 7.039620 7.235598 25 C 4.582587 5.171023 5.131446 5.081130 5.235069 26 C 4.000172 4.817005 4.270173 4.530158 4.424251 27 C 4.006470 4.293596 4.730753 4.687240 5.152959 28 C 2.556904 3.410250 2.699041 3.372050 3.352236 29 H 4.787697 5.696704 4.897542 5.202253 4.886522 30 C 2.538176 2.737599 3.251105 3.528734 4.114786 31 H 4.758368 4.853922 5.572316 5.391467 5.978495 32 C 1.502952 2.258071 2.282524 2.139892 2.572241 33 H 2.779271 3.679282 2.464132 3.655424 3.425089 34 H 2.723781 2.480201 3.411308 3.888813 4.642346 6 7 8 9 10 6 H 0.000000 7 C 2.179852 0.000000 8 H 2.728583 1.122692 0.000000 9 H 2.312482 1.122284 1.801870 0.000000 10 C 3.442864 1.526554 2.180552 2.168891 0.000000 11 H 3.797461 2.168500 3.028972 2.305072 1.121123 12 H 3.615191 2.174690 2.808228 3.023795 1.123756 13 C 4.694827 2.551185 2.575486 3.105059 1.523810 14 H 5.105770 2.948105 2.955203 3.111377 2.159943 15 H 4.702122 2.649002 2.201931 3.348732 2.173797 16 C 5.913692 3.891985 3.994696 4.509976 2.554549 17 H 5.786777 4.009198 4.280973 4.754147 2.602007 18 H 6.505324 4.474051 4.709879 4.874592 3.063386 19 C 6.993942 4.966518 4.765443 5.655963 3.851760 20 H 7.975144 5.916317 5.786387 6.517173 4.692183 21 H 6.999920 4.922104 4.507547 5.532278 4.062325 22 C 7.274274 5.490065 5.223134 6.376901 4.504091 23 H 7.833177 6.132319 6.025728 7.025633 4.994741 24 H 8.080331 6.296477 5.870725 7.168086 5.441738 25 C 6.152613 4.617587 4.313278 5.632990 3.898329 26 C 5.633720 4.456462 4.449961 5.529593 3.717081 27 C 5.632271 4.207537 3.579461 5.203666 3.974587 28 C 4.398692 3.744741 3.774721 4.853352 3.515903 29 H 6.307258 5.187764 5.336156 6.213100 4.260178 30 C 4.378036 3.487180 2.892648 4.534978 3.742316 31 H 6.248317 4.738971 3.934855 5.619787 4.599110 32 C 3.146139 2.330319 2.226673 3.438860 2.594156 33 H 4.577796 4.370742 4.550316 5.427304 4.214386 34 H 4.524125 3.972919 3.221473 4.915242 4.541485 11 12 13 14 15 11 H 0.000000 12 H 1.800307 0.000000 13 C 2.165790 2.169516 0.000000 14 H 2.377409 3.069894 1.121100 0.000000 15 H 3.077052 2.678675 1.123689 1.800504 0.000000 16 C 2.953286 2.651131 1.527127 2.165296 2.177191 17 H 2.998227 2.222216 2.187506 3.041538 2.798735 18 H 3.060288 3.303933 2.156316 2.295504 3.028117 19 C 4.415001 3.893391 2.568296 3.078622 2.610202 20 H 5.066809 4.741236 3.418770 3.710489 3.632811 21 H 4.695960 4.337322 2.602596 2.876792 2.321645 22 C 5.250223 4.211433 3.514342 4.301547 3.279859 23 H 5.614189 4.527728 4.177897 4.984047 4.164006 24 H 6.228541 5.232706 4.327513 4.996271 3.903439 25 C 4.835060 3.458323 3.275123 4.272913 2.829445 26 C 4.576202 2.894657 3.673310 4.783836 3.511751 27 C 5.051063 3.793932 3.368447 4.252767 2.490378 28 C 4.446704 2.680449 3.967417 5.057557 3.706109 29 H 4.938464 3.322865 4.277033 5.355179 4.326241 30 C 4.856130 3.490239 3.742322 4.653037 2.944383 31 H 5.645857 4.621219 3.746672 4.423150 2.729398 32 C 3.628618 2.214820 3.177106 4.121493 2.802162 33 H 5.015638 3.266265 4.886091 5.963395 4.725078 34 H 5.639873 4.402456 4.571662 5.364336 3.677740 16 17 18 19 20 16 C 0.000000 17 H 1.122754 0.000000 18 H 1.122229 1.799213 0.000000 19 C 1.525307 2.171628 2.152484 0.000000 20 H 2.166270 2.750432 2.261694 1.122167 0.000000 21 H 2.173678 3.047672 2.748812 1.121737 1.804700 22 C 2.575764 2.614604 3.415850 1.529816 2.150686 23 H 2.967736 2.680548 3.621424 2.175342 2.378798 24 H 3.513793 3.711075 4.277450 2.173750 2.561188 25 C 2.862859 2.666060 3.938024 2.454330 3.396931 26 C 3.295141 2.600405 4.300764 3.464531 4.318569 27 C 3.585673 3.679480 4.686546 3.220816 4.282993 28 C 4.161530 3.550651 5.170639 4.622942 5.604385 29 H 3.593232 2.675160 4.433610 3.801843 4.441294 30 C 4.369258 4.282489 5.455360 4.490363 5.599437 31 H 4.024038 4.360719 5.045692 3.384325 4.371339 32 C 3.947221 3.690156 4.918523 4.590655 5.665463 33 H 5.033221 4.281422 5.971850 5.574648 6.497768 34 H 5.342291 5.332288 6.410059 5.396688 6.506408 21 22 23 24 25 21 H 0.000000 22 C 2.169281 0.000000 23 H 3.080292 1.122841 0.000000 24 H 2.391824 1.122791 1.809729 0.000000 25 C 2.854758 1.480060 2.148256 2.158854 0.000000 26 C 4.090356 2.624199 2.740942 3.480566 1.505381 27 C 3.091690 2.631603 3.549735 2.898394 1.506151 28 C 5.029184 4.011203 4.308552 4.787431 2.638578 29 H 4.632729 2.924229 2.604439 3.824766 2.265470 30 C 4.411764 4.031942 4.791165 4.470508 2.651255 31 H 2.922479 2.955502 4.004518 2.870228 2.283378 32 C 4.715149 4.421979 5.006353 5.165235 3.118322 33 H 6.059736 4.897625 5.026925 5.681928 3.579971 34 H 5.166842 4.941805 5.753377 5.227934 3.606294 26 27 28 29 30 26 C 0.000000 27 C 2.501532 0.000000 28 C 1.597009 2.796576 0.000000 29 H 1.070988 3.504010 2.339550 0.000000 30 C 2.790547 1.623298 2.083350 3.845614 0.000000 31 H 3.514518 1.069310 3.848235 4.465861 2.349311 32 C 2.695567 2.685945 1.598239 3.591606 1.563263 33 H 2.307390 3.817571 1.075326 2.678657 2.963024 34 H 3.807521 2.356248 2.947496 4.846585 1.074877 31 32 33 34 31 H 0.000000 32 C 3.542138 0.000000 33 H 4.860893 2.357988 0.000000 34 H 2.731586 2.302355 3.637387 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): 1.0831215 0.6035462 0.4639715 Leave Link 202 at Fri May 8 11:39:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 11:39:45 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= 436.665556302 ECS= 5.154578490 EG= 0.656873077 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 442.477007869 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 518.4850371124 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:39:45 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 11:39:45 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 11:39:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:39:46 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= 0.313189245699505 DIIS: error= 2.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.313189245699505 IErMin= 1 ErrMin= 2.90D-03 ErrMax= 2.90D-03 EMaxC= 1.00D-01 BMatC= 9.88D-04 BMatP= 9.88D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.13D-04 MaxDP=7.89D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.309541100747310 Delta-E= -0.003648144952 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.309541100747310 IErMin= 2 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 9.88D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.530D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.523D+00 0.152D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.55D-04 MaxDP=5.72D-03 DE=-3.65D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.308722250741198 Delta-E= -0.000818850006 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308722250741198 IErMin= 3 ErrMin= 2.82D-04 ErrMax= 2.82D-04 EMaxC= 1.00D-01 BMatC= 5.95D-06 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.174D+00-0.619D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.173D+00-0.617D+00 0.144D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.61D-03 DE=-8.19D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.308675171413938 Delta-E= -0.000047079327 Rises=F Damp=F DIIS: error= 8.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308675171413938 IErMin= 4 ErrMin= 8.75D-05 ErrMax= 8.75D-05 EMaxC= 1.00D-01 BMatC= 5.61D-07 BMatP= 5.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.980D-01-0.411D+00 0.134D+01 Coeff: -0.225D-01 0.980D-01-0.411D+00 0.134D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.63D-05 MaxDP=8.71D-04 DE=-4.71D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.308668793049947 Delta-E= -0.000006378364 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308668793049947 IErMin= 5 ErrMin= 5.37D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 5.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.870D-01-0.131D+00-0.499D+00 0.157D+01 Coeff: -0.264D-01 0.870D-01-0.131D+00-0.499D+00 0.157D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=8.66D-04 DE=-6.38D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.308665796501600 Delta-E= -0.000002996548 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308665796501600 IErMin= 6 ErrMin= 3.54D-05 ErrMax= 3.54D-05 EMaxC= 1.00D-01 BMatC= 6.00D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-01-0.578D-01 0.113D+00 0.203D+00-0.113D+01 0.186D+01 Coeff: 0.167D-01-0.578D-01 0.113D+00 0.203D+00-0.113D+01 0.186D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=7.13D-04 DE=-3.00D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.308664235755032 Delta-E= -0.000001560747 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308664235755032 IErMin= 7 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 6.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-03 0.494D-02-0.218D-01 0.745D-01-0.243D-01-0.689D+00 Coeff-Com: 0.166D+01 Coeff: -0.938D-03 0.494D-02-0.218D-01 0.745D-01-0.243D-01-0.689D+00 Coeff: 0.166D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=5.98D-04 DE=-1.56D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.308663241051477 Delta-E= -0.000000994704 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308663241051477 IErMin= 8 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.575D-02-0.189D-01 0.494D-01-0.245D-01-0.103D+00 Coeff-Com: -0.696D+00 0.179D+01 Coeff: -0.152D-02 0.575D-02-0.189D-01 0.494D-01-0.245D-01-0.103D+00 Coeff: -0.696D+00 0.179D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=6.37D-04 DE=-9.95D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.308662475251140 Delta-E= -0.000000765800 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.308662475251140 IErMin= 9 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.604D-02-0.173D-01 0.415D-01-0.334D-01 0.850D-01 Coeff-Com: -0.398D+00-0.170D+00 0.149D+01 Coeff: -0.164D-02 0.604D-02-0.173D-01 0.415D-01-0.334D-01 0.850D-01 Coeff: -0.398D+00-0.170D+00 0.149D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=5.11D-04 DE=-7.66D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.308662066738066 Delta-E= -0.000000408513 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.308662066738066 IErMin=10 ErrMin= 7.27D-06 ErrMax= 7.27D-06 EMaxC= 1.00D-01 BMatC= 6.53D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.363D-02-0.981D-02 0.184D-01-0.687D-02 0.340D-01 Coeff-Com: -0.637D-01-0.257D+00-0.113D+00 0.140D+01 Coeff: -0.101D-02 0.363D-02-0.981D-02 0.184D-01-0.687D-02 0.340D-01 Coeff: -0.637D-01-0.257D+00-0.113D+00 0.140D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=3.99D-04 DE=-4.09D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.308661885204970 Delta-E= -0.000000181533 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.308661885204970 IErMin=11 ErrMin= 4.01D-06 ErrMax= 4.01D-06 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 6.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.240D-03-0.134D-02 0.113D-01-0.297D-01 0.693D-01 Coeff-Com: -0.709D-01 0.720D-01-0.347D+00 0.569D-01 0.124D+01 Coeff: 0.161D-03-0.240D-03-0.134D-02 0.113D-01-0.297D-01 0.693D-01 Coeff: -0.709D-01 0.720D-01-0.347D+00 0.569D-01 0.124D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.19D-04 DE=-1.82D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.308661835256885 Delta-E= -0.000000049948 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.308661835256885 IErMin=12 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 6.91D-10 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04-0.149D-04 0.302D-03-0.111D-02-0.548D-02 0.245D-01 Coeff-Com: -0.176D-01 0.362D-03 0.271D-01-0.210D+00-0.768D-01 0.126D+01 Coeff: -0.310D-04-0.149D-04 0.302D-03-0.111D-02-0.548D-02 0.245D-01 Coeff: -0.176D-01 0.362D-03 0.271D-01-0.210D+00-0.768D-01 0.126D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=1.10D-04 DE=-4.99D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.308661825806780 Delta-E= -0.000000009450 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.308661825806780 IErMin=13 ErrMin= 7.42D-07 ErrMax= 7.42D-07 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 6.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-05 0.375D-04-0.194D-03 0.904D-03-0.191D-02 0.528D-02 Coeff-Com: -0.188D-02 0.130D-01-0.240D-01 0.226D-01-0.123D+00-0.493D-01 Coeff-Com: 0.116D+01 Coeff: -0.582D-05 0.375D-04-0.194D-03 0.904D-03-0.191D-02 0.528D-02 Coeff: -0.188D-02 0.130D-01-0.240D-01 0.226D-01-0.123D+00-0.493D-01 Coeff: 0.116D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.69D-05 DE=-9.45D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.308661824950491 Delta-E= -0.000000000856 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.308661824950491 IErMin=14 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-05 0.121D-04-0.673D-04 0.806D-03-0.244D-02-0.561D-03 Coeff-Com: 0.206D-02 0.215D-02 0.384D-02-0.594D-02 0.241D-01-0.400D-01 Coeff-Com: -0.230D+00 0.125D+01 Coeff: -0.347D-05 0.121D-04-0.673D-04 0.806D-03-0.244D-02-0.561D-03 Coeff: 0.206D-02 0.215D-02 0.384D-02-0.594D-02 0.241D-01-0.400D-01 Coeff: -0.230D+00 0.125D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.61D-06 DE=-8.56D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.308661824886485 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 9.88D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.308661824886485 IErMin=15 ErrMin= 9.88D-08 ErrMax= 9.88D-08 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-05 0.180D-04-0.749D-04 0.233D-03 0.118D-03 0.561D-05 Coeff-Com: -0.206D-03 0.265D-03-0.126D-02 0.202D-02-0.697D-02 0.119D-01 Coeff-Com: 0.552D-01-0.472D+00 0.141D+01 Coeff: -0.380D-05 0.180D-04-0.749D-04 0.233D-03 0.118D-03 0.561D-05 Coeff: -0.206D-03 0.265D-03-0.126D-02 0.202D-02-0.697D-02 0.119D-01 Coeff: 0.552D-01-0.472D+00 0.141D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=9.15D-08 MaxDP=1.32D-06 DE=-6.40D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.308661824876367 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.49D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.308661824876367 IErMin=16 ErrMin= 4.49D-08 ErrMax= 4.49D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-05 0.120D-04-0.180D-04-0.152D-04-0.179D-03 0.527D-05 Coeff-Com: 0.612D-04-0.544D-04 0.577D-03-0.962D-03 0.274D-02-0.645D-02 Coeff-Com: -0.247D-01 0.215D+00-0.916D+00 0.173D+01 Coeff: -0.423D-05 0.120D-04-0.180D-04-0.152D-04-0.179D-03 0.527D-05 Coeff: 0.612D-04-0.544D-04 0.577D-03-0.962D-03 0.274D-02-0.645D-02 Coeff: -0.247D-01 0.215D+00-0.916D+00 0.173D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=7.60D-07 DE=-1.01D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.308661824874093 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.308661824874093 IErMin=17 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.85D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.88D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.219D-05 0.518D-04-0.625D-04 0.169D-03-0.913D-04-0.755D-04 Coeff-Com: 0.261D-04-0.117D-03-0.136D-03 0.928D-03 0.103D-02-0.143D-01 Coeff-Com: 0.117D+00-0.472D+00 0.137D+01 Coeff: -0.219D-05 0.518D-04-0.625D-04 0.169D-03-0.913D-04-0.755D-04 Coeff: 0.261D-04-0.117D-03-0.136D-03 0.928D-03 0.103D-02-0.143D-01 Coeff: 0.117D+00-0.472D+00 0.137D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.01D-07 DE=-2.27D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.308661824873639 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.30D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.308661824873639 IErMin=16 ErrMin= 6.30D-09 ErrMax= 6.30D-09 EMaxC= 1.00D-01 BMatC= 1.94D-15 BMatP= 1.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.03D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.643D-05-0.497D-05-0.178D-04 0.466D-05 0.302D-04-0.802D-04 Coeff-Com: 0.144D-03-0.182D-03 0.233D-03 0.186D-02-0.132D-01 0.429D-01 Coeff-Com: -0.714D-02-0.473D+00 0.145D+01 Coeff: -0.643D-05-0.497D-05-0.178D-04 0.466D-05 0.302D-04-0.802D-04 Coeff: 0.144D-03-0.182D-03 0.233D-03 0.186D-02-0.132D-01 0.429D-01 Coeff: -0.714D-02-0.473D+00 0.145D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.30D-09 MaxDP=7.24D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=5.30D-09 MaxDP=7.24D-08 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.308661824874 A.U. after 19 cycles Convg = 0.5304D-08 -V/T = 1.0025 KE=-1.235594926799D+02 PE=-8.627424071544D+02 EE= 4.681255245468D+02 Leave Link 502 at Fri May 8 11:39:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:39:46 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:39:46 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.5864356389 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:39:46 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 3.571D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:39:47 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 11:39:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.766543954344 Leave Link 401 at Fri May 8 11:39:49 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 11:39:51 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000247 CU -0.000484 UV -0.000310 TOTAL -230.495013 ITN= 1 MaxIt= 64 E= -230.4939719414 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4952064334 DE=-1.23D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4953709615 DE=-1.65D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4954037505 DE=-3.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4954054019 DE=-1.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4953988343 DE= 6.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4953918904 DE= 6.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4953878411 DE= 4.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4953853372 DE= 2.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4953838594 DE= 1.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4953829831 DE= 8.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4953824686 DE= 5.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4953821675 DE= 3.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4953819926 DE= 1.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4953818919 DE= 1.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4953818347 DE= 5.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4953818028 DE= 3.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4953817855 DE= 1.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4953817765 DE= 8.94D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5042013053 ( 4) 0.6051790 ( 1)-0.5340344 ( 6)-0.1922394 ( 20) 0.1783372 ( 3) 0.1684957 ( 13) 0.1544870 ( 2)-0.1429271 ( 31) 0.1347539 ( 9) 0.1320384 ( 47)-0.1306178 ( 5)-0.1126676 ( 64)-0.1043004 ( 22) 0.0997744 ( 37) 0.0907962 ( 24) 0.0905312 ( 7)-0.0834903 ( 137)-0.0732573 ( 58) 0.0696596 ( 113) 0.0660725 ( 21)-0.0658678 ( 71)-0.0613985 ( 36)-0.0613236 ( 101) 0.0598628 ( 106) 0.0563774 ( 70)-0.0535938 ( 17)-0.0491253 ( 67)-0.0485376 ( 23)-0.0459966 ( 30) 0.0459471 ( 19)-0.0453110 ( 43) 0.0426665 ( 32)-0.0426277 ( 73)-0.0418331 ( 76) 0.0412598 ( 78) 0.0405631 ( 45) 0.0404821 ( 41)-0.0397690 ( 105) 0.0397063 ( 69) 0.0393391 ( 48) 0.0354593 ( 33)-0.0332909 ( 66) 0.0329293 ( 166)-0.0313180 ( 26) 0.0312352 ( 99)-0.0295629 ( 57) 0.0291645 ( 39)-0.0285845 ( 52)-0.0284959 ( 85)-0.0278789 ( 125)-0.0275486 ( ( 2) EIGENVALUE -230.4953817723 ( 1) 0.5582822 ( 4) 0.5554382 ( 3)-0.1981457 ( 13)-0.1981040 ( 2) 0.1825408 ( 20) 0.1633636 ( 9)-0.1621585 ( 6)-0.1598019 ( 31)-0.1593653 ( 64) 0.1126681 ( 47)-0.1108953 ( 37) 0.0857575 ( 36) 0.0840629 ( 24) 0.0821958 ( 22) 0.0817921 ( 5)-0.0797573 ( 17) 0.0754870 ( 7)-0.0708761 ( 137)-0.0672516 ( 30)-0.0636702 ( 101)-0.0623239 ( 58) 0.0615329 ( 113) 0.0612748 ( 71)-0.0581561 ( 23) 0.0562817 ( 41) 0.0530786 ( 21)-0.0528319 ( 67) 0.0524281 ( 70)-0.0501662 ( 106) 0.0499330 ( 43)-0.0460256 ( 48)-0.0459272 ( 78)-0.0452244 ( 105)-0.0441175 ( 69)-0.0433200 ( 73) 0.0425542 ( 33) 0.0391906 ( 19)-0.0388237 ( 76) 0.0379480 ( 57)-0.0366618 ( 84) 0.0359706 ( 42)-0.0354022 ( 32)-0.0352732 ( 45) 0.0350065 ( 160) 0.0341881 ( 142)-0.0319122 ( 88) 0.0318397 ( 85) 0.0313582 ( 62)-0.0311983 ( 171) 0.0295172 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.188044D+01 2 -0.959105D-02 0.134539D+01 3 -0.229713D-02 0.199289D+00 0.169192D+01 4 0.150156D-01 -0.848336D+00 0.487035D-01 0.673402D+00 5 0.663382D-01 0.384901D-01 -0.386618D+00 -0.212160D+00 0.278587D+00 6 -0.275968D-03 -0.128900D+00 -0.815835D-02 0.911389D-02 -0.316613D-02 6 6 0.130254D+00 Density Matrix for State 1 1 2 3 4 5 1 0.188152D+01 2 0.959149D-02 0.130445D+01 3 0.229710D-02 -0.199289D+00 0.172350D+01 4 -0.150155D-01 0.848337D+00 -0.487028D-01 0.708038D+00 5 -0.663384D-01 -0.384906D-01 0.386617D+00 0.212160D+00 0.251576D+00 6 0.276010D-03 0.128900D+00 0.815868D-02 -0.911416D-02 0.316593D-02 6 6 0.130917D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.188098D+01 2 0.218860D-06 0.132492D+01 3 -0.186596D-07 0.757895D-07 0.170771D+01 4 0.467509D-07 0.494699D-06 0.348320D-06 0.690720D+00 5 -0.106553D-06 -0.209403D-06 -0.283495D-06 -0.365083D-07 0.265082D+00 6 0.211642D-07 -0.632897D-07 0.166423D-06 -0.135453D-06 -0.100817D-06 6 6 0.130586D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri May 8 11:42:24 2009, MaxMem= 157286400 cpu: 152.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:42:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:42:24 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0088195 Derivative Coupling -0.0001215842 0.0012807640 0.0002618201 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002399114 0.0001100577 0.0001092134 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002820344 0.0076259521 0.0058663430 -0.0206201338 -0.0020529485 0.0026212674 -0.0070182405 -0.0039966069 -0.0022298966 0.0078016642 -0.0024411822 -0.0517530666 0.0000092351 -0.0050668049 0.0021910685 0.0146036697 0.0329770131 0.0269283129 -0.0007106212 -0.0032107342 0.0013788236 0.0037071245 -0.0411213280 0.0200762512 -0.0009906405 0.0061621264 -0.0100706209 0.0033816498 0.0097336915 0.0046204840 Unscaled Gradient Difference 0.0019194036 0.0014365838 0.0070704502 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005030651 0.0010121635 0.0020528550 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0217154345 0.0233782259 0.0715183467 -0.0819694125 -0.0067712975 -0.0203461916 0.0617711790 -0.0201008026 -0.0586540724 0.0730718517 -0.0534764038 -0.0403377372 0.0034858599 -0.0106195345 0.0043229198 -0.1021309920 0.0173274789 -0.0451360681 -0.0030816427 0.0138080426 -0.0027041288 0.0238295182 0.0364584790 0.0739008157 -0.0016787929 0.0059818137 0.0049024479 0.0025645281 -0.0084347489 0.0034103628 Gradient of iOther State -0.0055237796 -0.0121578560 0.0011485225 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0032939898 0.0069041875 -0.0033945604 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0883051578 -0.0184210764 -0.0650974008 0.0525024141 -0.0243532937 -0.0645262032 0.0274693099 0.0282901709 0.0896937742 -0.1056218068 -0.0365461275 0.0575128416 0.0002382325 0.0097475771 -0.0024993665 -0.0191346063 -0.0669438908 0.0606334134 0.0000944944 -0.0028034634 -0.0016285094 -0.0333986722 0.1215926298 -0.0664909256 0.0032970559 -0.0063836164 -0.0004677247 -0.0049338099 0.0010747588 -0.0048838610 Gradient of iVec State. -0.0036043760 -0.0107212722 0.0082189726 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0027909247 0.0079163510 -0.0013417054 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1100205923 0.0049571496 0.0064209459 -0.0294669984 -0.0311245912 -0.0848723948 0.0892404889 0.0081893683 0.0310397017 -0.0325499551 -0.0900225313 0.0171751044 0.0037240924 -0.0008719574 0.0018235533 -0.1212655983 -0.0496164119 0.0154973452 -0.0029871483 0.0110045791 -0.0043326382 -0.0095691539 0.1580511087 0.0074098901 0.0016182630 -0.0004018027 0.0044347232 -0.0023692818 -0.0073599901 -0.0014734982 The angle between DerCp and UGrDif has cos= 0.135 and it is: 1.436 rad or : 82.26 degrees. The length**2 of DerCp is:0.0078 and GrDif is:0.0515 But the length of DerCp is:0.0883 and GrDif is:0.2269 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0883) and UGrDif(L=0.2269) is 82.26 degs Angle of Force (L=0.2876) and UGrDif(L=0.2269) is 62.83 degs Angle of Force (L=0.2876) and DerCp (L=0.0883) is 114.96 degs Projected Gradient of iVec State. -0.0050719031 -0.0096188132 0.0039517109 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0027395197 0.0074219166 -0.0025274159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0951719573 0.0016936104 -0.0315799434 -0.0082083494 -0.0299293065 -0.0671784681 0.0370296370 0.0151030133 0.0663465328 -0.0684757376 -0.0584871939 -0.0391149020 0.0014279749 -0.0019608809 0.0024730063 -0.0301284700 -0.0081958369 0.0886234025 -0.0020842963 -0.0033006429 -0.0003277883 -0.0194191739 0.0679067922 -0.0093723169 0.0011418444 0.0055189904 -0.0149724598 0.0013560364 0.0138483514 0.0036786419 Projected Ivec Gradient: RMS= 0.02118 MAX= 0.09517 Leave Link 1003 at Fri May 8 11:43:17 2009, MaxMem= 157286400 cpu: 52.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.158051109 RMS 0.028477108 Leave Link 716 at Fri May 8 11:43:17 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 11:43:17 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.441999910 ECS= 1.765252799 EG= 0.246398073 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.453650782 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 115.7380726169 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:43:20 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 11:43:20 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 11:43:20 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 11:43:20 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= 0.341959869903960 DIIS: error= 2.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.341959869903960 IErMin= 1 ErrMin= 2.34D-03 ErrMax= 2.34D-03 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 3.37D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.33D-03 MaxDP=7.89D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.340549926437092 Delta-E= -0.001409943467 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.340549926437092 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 6.15D-05 BMatP= 3.37D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: -0.608D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.601D+00 0.160D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=5.97D-03 DE=-1.41D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.340144256270804 Delta-E= -0.000405670166 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.340144256270804 IErMin= 3 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 6.15D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.266D+00-0.844D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.265D+00-0.842D+00 0.158D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=3.49D-04 MaxDP=1.59D-03 DE=-4.06D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.340111953568098 Delta-E= -0.000032302703 Rises=F Damp=F DIIS: error= 7.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.340111953568098 IErMin= 4 ErrMin= 7.30D-05 ErrMax= 7.30D-05 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 3.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-01 0.323D+00-0.781D+00 0.155D+01 Coeff: -0.958D-01 0.323D+00-0.781D+00 0.155D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=9.62D-04 DE=-3.23D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.340106784096676 Delta-E= -0.000005169471 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.340106784096676 IErMin= 5 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03-0.795D-02 0.101D+00-0.750D+00 0.166D+01 Coeff: -0.296D-03-0.795D-02 0.101D+00-0.750D+00 0.166D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=8.61D-04 DE=-5.17D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.340104124988173 Delta-E= -0.000002659109 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.340104124988173 IErMin= 6 ErrMin= 3.23D-05 ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 5.85D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.352D-01-0.238D-01 0.835D+00-0.264D+01 0.285D+01 Coeff: 0.136D-01-0.352D-01-0.238D-01 0.835D+00-0.264D+01 0.285D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=1.15D-03 DE=-2.66D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.340101657092077 Delta-E= -0.000002467896 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.340101657092077 IErMin= 7 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 5.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.486D-01-0.657D-01-0.237D+00 0.130D+01-0.227D+01 Coeff-Com: 0.224D+01 Coeff: -0.155D-01 0.486D-01-0.657D-01-0.237D+00 0.130D+01-0.227D+01 Coeff: 0.224D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=9.39D-04 DE=-2.47D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.340100335111870 Delta-E= -0.000001321980 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.340100335111870 IErMin= 8 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.276D-02-0.132D-01 0.967D-01-0.356D+00 0.636D+00 Coeff-Com: -0.156D+01 0.220D+01 Coeff: 0.173D-02-0.276D-02-0.132D-01 0.967D-01-0.356D+00 0.636D+00 Coeff: -0.156D+01 0.220D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=9.37D-04 DE=-1.32D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.340099662071893 Delta-E= -0.000000673040 Rises=F Damp=F DIIS: error= 5.53D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.340099662071893 IErMin= 9 ErrMin= 5.53D-06 ErrMax= 5.53D-06 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.516D-02-0.119D-01 0.362D-01-0.399D-01 0.543D-01 Coeff-Com: 0.112D+00-0.709D+00 0.155D+01 Coeff: -0.168D-02 0.516D-02-0.119D-01 0.362D-01-0.399D-01 0.543D-01 Coeff: 0.112D+00-0.709D+00 0.155D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=3.34D-04 DE=-6.73D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.340099569466773 Delta-E= -0.000000092605 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.340099569466773 IErMin=10 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-03-0.174D-02 0.533D-04 0.175D-01-0.636D-01 0.743D-01 Coeff-Com: -0.662D-01 0.106D+00-0.537D+00 0.147D+01 Coeff: 0.699D-03-0.174D-02 0.533D-04 0.175D-01-0.636D-01 0.743D-01 Coeff: -0.662D-01 0.106D+00-0.537D+00 0.147D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.30D-04 DE=-9.26D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.340099557702303 Delta-E= -0.000000011764 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.340099557702303 IErMin=11 ErrMin= 9.34D-07 ErrMax= 9.34D-07 EMaxC= 1.00D-01 BMatC= 6.40D-11 BMatP= 4.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-03 0.157D-02-0.191D-02-0.113D-02 0.166D-01-0.279D-01 Coeff-Com: 0.627D-01-0.935D-01 0.185D+00-0.658D+00 0.152D+01 Coeff: -0.545D-03 0.157D-02-0.191D-02-0.113D-02 0.166D-01-0.279D-01 Coeff: 0.627D-01-0.935D-01 0.185D+00-0.658D+00 0.152D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=2.01D-05 DE=-1.18D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.340099556871451 Delta-E= -0.000000000831 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.340099556871451 IErMin=12 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 6.76D-12 BMatP= 6.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.682D-03 0.616D-03 0.262D-02-0.136D-01 0.184D-01 Coeff-Com: -0.276D-01 0.391D-01-0.781D-01 0.263D+00-0.802D+00 0.160D+01 Coeff: 0.238D-03-0.682D-03 0.616D-03 0.262D-02-0.136D-01 0.184D-01 Coeff: -0.276D-01 0.391D-01-0.781D-01 0.263D+00-0.802D+00 0.160D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=8.40D-07 MaxDP=4.76D-06 DE=-8.31D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.340099556789880 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.340099556789880 IErMin=13 ErrMin= 8.19D-08 ErrMax= 8.19D-08 EMaxC= 1.00D-01 BMatC= 5.86D-13 BMatP= 6.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03 0.519D-03-0.781D-03 0.161D-03 0.381D-02-0.574D-02 Coeff-Com: 0.102D-01-0.153D-01 0.320D-01-0.113D+00 0.362D+00-0.925D+00 Coeff-Com: 0.165D+01 Coeff: -0.171D-03 0.519D-03-0.781D-03 0.161D-03 0.381D-02-0.574D-02 Coeff: 0.102D-01-0.153D-01 0.320D-01-0.113D+00 0.362D+00-0.925D+00 Coeff: 0.165D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=1.40D-06 DE=-8.16D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.340099556783414 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.340099556783414 IErMin=14 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 4.53D-14 BMatP= 5.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-04-0.131D-03 0.177D-03 0.694D-04-0.136D-02 0.165D-02 Coeff-Com: -0.304D-02 0.472D-02-0.904D-02 0.323D-01-0.107D+00 0.303D+00 Coeff-Com: -0.730D+00 0.151D+01 Coeff: 0.436D-04-0.131D-03 0.177D-03 0.694D-04-0.136D-02 0.165D-02 Coeff: -0.304D-02 0.472D-02-0.904D-02 0.323D-01-0.107D+00 0.303D+00 Coeff: -0.730D+00 0.151D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=4.25D-07 DE=-6.47D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.340099556783002 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.64D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.340099556783002 IErMin=15 ErrMin= 8.64D-09 ErrMax= 8.64D-09 EMaxC= 1.00D-01 BMatC= 6.03D-15 BMatP= 4.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-05 0.232D-04-0.710D-04 0.286D-03-0.649D-03 0.862D-03 Coeff-Com: -0.737D-03 0.701D-03-0.125D-02 0.342D-02-0.741D-02 0.619D-02 Coeff-Com: 0.500D-01-0.523D+00 0.147D+01 Coeff: -0.638D-05 0.232D-04-0.710D-04 0.286D-03-0.649D-03 0.862D-03 Coeff: -0.737D-03 0.701D-03-0.125D-02 0.342D-02-0.741D-02 0.619D-02 Coeff: 0.500D-01-0.523D+00 0.147D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=2.41D-07 DE=-4.12D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.340099556782946 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.39D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.340099556782946 IErMin=16 ErrMin= 3.39D-09 ErrMax= 3.39D-09 EMaxC= 1.00D-01 BMatC= 5.25D-16 BMatP= 6.03D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.09D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.154D-05 0.160D-04-0.113D-03 0.322D-03-0.455D-03 0.477D-03 Coeff-Com: -0.534D-03 0.945D-03-0.290D-02 0.796D-02-0.167D-01 0.167D-01 Coeff-Com: 0.143D+00-0.722D+00 0.157D+01 Coeff: -0.154D-05 0.160D-04-0.113D-03 0.322D-03-0.455D-03 0.477D-03 Coeff: -0.534D-03 0.945D-03-0.290D-02 0.796D-02-0.167D-01 0.167D-01 Coeff: 0.143D+00-0.722D+00 0.157D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=3.93D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=6.43D-09 MaxDP=3.93D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.340099556783 A.U. after 17 cycles Convg = 0.6432D-08 -V/T = 1.0069 KE=-4.896880621312D+01 PE=-1.623257355628D+02 EE= 9.589656871587D+01 Leave Link 502 at Fri May 8 11:43:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:43:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.340099556783 ONIOM: gridpoint 2 method: high system: model energy: -230.495381772271 ONIOM: gridpoint 3 method: low system: real energy: 0.308661824874 ONIOM: extrapolated energy = -230.526819504180 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0881) and UGrDif(L=0.2278) is 82.13 degs Angle of Force (L=0.2856) and UGrDif(L=0.2278) is 62.62 degs Angle of Force (L=0.2856) and DerCp (L=0.0881) is 114.57 degs Conical Intersection: SCoef= 0.07742129 EDif= -0.00881953 (' Scaled Projected Gradient of iVec State. ') -0.0035581531 -0.0069009643 0.0032662138 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0019579266 0.0054294776 -0.0017123429 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0961711316 0.0054617267 -0.0266392152 -0.0142997367 -0.0304244537 -0.0688686324 0.0421393481 0.0135848621 0.0616994255 -0.0628019771 -0.0627146835 -0.0411546719 0.0017069947 -0.0026949036 0.0027688481 -0.0386458075 -0.0075670264 0.0843878666 -0.0023147893 -0.0021206418 -0.0005761439 -0.0189528704 0.0691417086 -0.0026688947 0.0010301723 0.0058562953 -0.0143479072 0.0014836140 0.0129486030 0.0038454541 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:43:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003558153 0.006900964 -0.003266214 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.001957927 -0.005429478 0.001712343 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.096171132 -0.005461727 0.026639215 26 6 0.014299737 0.030424454 0.068868632 27 6 -0.042139348 -0.013584862 -0.061699426 28 6 0.062801977 0.062714683 0.041154672 29 1 -0.001706995 0.002694904 -0.002768848 30 6 0.038645807 0.007567026 -0.084387867 31 1 0.002314789 0.002120642 0.000576144 32 6 0.018952870 -0.069141709 0.002668895 33 1 -0.001030172 -0.005856295 0.014347907 34 1 -0.001483614 -0.012948603 -0.003845454 ------------------------------------------------------------------- Cartesian Forces: Max 0.096171132 RMS 0.021139009 Leave Link 716 at Fri May 8 11:43:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089358067 RMS 0.014010617 Search for a local minimum. Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.00453 0.00471 0.00576 0.00710 0.01064 Eigenvalues --- 0.01298 0.01616 0.01680 0.01778 0.01906 Eigenvalues --- 0.02093 0.02164 0.02379 0.02976 0.03231 Eigenvalues --- 0.03524 0.03544 0.03714 0.03806 0.04209 Eigenvalues --- 0.04747 0.04816 0.04897 0.04901 0.05019 Eigenvalues --- 0.05092 0.06098 0.06168 0.06252 0.06465 Eigenvalues --- 0.07042 0.08420 0.08514 0.08529 0.08550 Eigenvalues --- 0.08562 0.08705 0.08714 0.08957 0.09482 Eigenvalues --- 0.09802 0.10124 0.11855 0.12351 0.12361 Eigenvalues --- 0.12428 0.12572 0.13202 0.14594 0.14895 Eigenvalues --- 0.15954 0.15998 0.16614 0.16837 0.17647 Eigenvalues --- 0.20732 0.21615 0.21806 0.22025 0.23417 Eigenvalues --- 0.27972 0.29222 0.29365 0.29716 0.30067 Eigenvalues --- 0.30166 0.30305 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31360 Eigenvalues --- 0.31387 0.31388 0.31451 0.31452 0.32578 Eigenvalues --- 0.34839 0.36486 0.36491 0.36499 0.36569 Eigenvalues --- 0.37959 0.39594 0.44159 0.47900 0.55267 Eigenvalues --- 13.909341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 85.71 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.03802861 RMS(Int)= 0.00045821 Iteration 2 RMS(Cart)= 0.00072155 RMS(Int)= 0.00018058 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12192 0.00000 0.00000 0.00001 0.00001 2.12193 R2 2.12170 0.00000 0.00000 -0.00001 -0.00001 2.12169 R3 2.88654 0.00067 0.00000 -0.00003 -0.00006 2.88648 R4 2.84017 0.00063 0.00000 0.03183 0.03195 2.87212 R5 2.11982 0.00000 0.00000 0.00001 0.00001 2.11983 R6 2.12063 0.00000 0.00000 -0.00001 -0.00001 2.12062 R7 2.87899 -0.00248 0.00000 0.00375 0.00375 2.88274 R8 2.12158 -0.00001 0.00000 -0.00003 -0.00003 2.12155 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.88477 -0.00374 0.00000 0.00540 0.00517 2.88994 R11 2.11862 0.00000 0.00000 0.00001 0.00001 2.11862 R12 2.12359 0.00001 0.00000 0.00003 0.00003 2.12362 R13 2.87958 -0.00333 0.00000 0.00566 0.00567 2.88525 R14 2.11857 0.00000 0.00000 -0.00001 -0.00001 2.11857 R15 2.12347 -0.00001 0.00000 -0.00003 -0.00003 2.12344 R16 2.88585 -0.00392 0.00000 0.00555 0.00533 2.89118 R17 2.12170 0.00001 0.00000 0.00002 0.00002 2.12172 R18 2.12071 0.00000 0.00000 0.00000 0.00000 2.12070 R19 2.88241 -0.00306 0.00000 0.00378 0.00379 2.88620 R20 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 R21 2.11978 0.00000 0.00000 -0.00001 -0.00001 2.11977 R22 2.89093 -0.00079 0.00000 -0.00281 -0.00285 2.88808 R23 2.12186 -0.00001 0.00000 -0.00002 -0.00002 2.12184 R24 2.12177 0.00000 0.00000 0.00002 0.00002 2.12178 R25 2.79691 0.00386 0.00000 0.00250 0.00262 2.79953 R26 2.84476 -0.08936 0.00000 -0.01651 -0.01674 2.82801 R27 2.84621 -0.08479 0.00000 -0.01486 -0.01492 2.83129 R28 3.01791 -0.05481 0.00000 0.02602 0.02613 3.04404 R29 2.02387 0.00125 0.00000 -0.00036 -0.00036 2.02351 R30 3.06759 -0.06599 0.00000 0.00544 0.00551 3.07310 R31 2.02070 0.00243 0.00000 0.00008 0.00008 2.02078 R32 3.02023 -0.08385 0.00000 0.00682 0.00711 3.02734 R33 2.03207 -0.00191 0.00000 -0.00027 -0.00027 2.03180 R34 2.95414 -0.06468 0.00000 -0.00586 -0.00581 2.94833 R35 2.03122 -0.00178 0.00000 -0.00008 -0.00008 2.03114 A1 1.87732 0.00107 0.00000 0.00142 0.00132 1.87865 A2 1.91893 -0.00214 0.00000 0.00340 0.00336 1.92229 A3 2.05768 -0.00068 0.00000 0.00209 0.00223 2.05991 A4 1.91567 -0.00204 0.00000 0.00950 0.00962 1.92529 A5 2.09543 -0.00232 0.00000 0.00863 0.00848 2.10391 A6 1.56798 0.00639 0.00000 -0.02858 -0.02871 1.53927 A7 1.89027 -0.00034 0.00000 -0.00388 -0.00403 1.88624 A8 1.88575 0.00090 0.00000 0.00628 0.00649 1.89224 A9 1.98909 -0.00094 0.00000 -0.00599 -0.00618 1.98291 A10 1.87310 -0.00015 0.00000 0.00091 0.00090 1.87400 A11 1.90155 0.00098 0.00000 -0.00351 -0.00334 1.89821 A12 1.92047 -0.00043 0.00000 0.00647 0.00636 1.92682 A13 1.90000 0.00044 0.00000 -0.00095 -0.00092 1.89907 A14 1.89708 0.00164 0.00000 -0.00154 -0.00162 1.89546 A15 1.98044 -0.00341 0.00000 0.00491 0.00499 1.98542 A16 1.86336 -0.00051 0.00000 -0.00017 -0.00016 1.86320 A17 1.91727 0.00046 0.00000 -0.00343 -0.00360 1.91368 A18 1.90199 0.00156 0.00000 0.00091 0.00103 1.90303 A19 1.90263 0.00231 0.00000 -0.00453 -0.00432 1.89831 A20 1.90829 0.00015 0.00000 0.00161 0.00155 1.90985 A21 1.98120 -0.00410 0.00000 0.00610 0.00581 1.98701 A22 1.86114 -0.00063 0.00000 -0.00062 -0.00066 1.86048 A23 1.90221 0.00184 0.00000 -0.00422 -0.00417 1.89803 A24 1.90456 0.00064 0.00000 0.00124 0.00135 1.90592 A25 1.89441 0.00187 0.00000 -0.00574 -0.00570 1.88871 A26 1.91038 0.00036 0.00000 0.00110 0.00118 1.91156 A27 1.98465 -0.00369 0.00000 0.00949 0.00925 1.99390 A28 1.86154 -0.00056 0.00000 -0.00107 -0.00111 1.86044 A29 1.89770 0.00216 0.00000 -0.00585 -0.00563 1.89207 A30 1.91105 0.00007 0.00000 0.00131 0.00122 1.91227 A31 1.92596 0.00054 0.00000 -0.00307 -0.00325 1.92272 A32 1.88465 0.00202 0.00000 -0.00172 -0.00161 1.88304 A33 1.99971 -0.00424 0.00000 0.01014 0.01025 2.00996 A34 1.85939 -0.00065 0.00000 -0.00112 -0.00112 1.85827 A35 1.90665 0.00058 0.00000 -0.00132 -0.00131 1.90534 A36 1.88168 0.00203 0.00000 -0.00368 -0.00376 1.87791 A37 1.90006 0.00079 0.00000 0.00568 0.00558 1.90564 A38 1.91043 0.00192 0.00000 -0.00165 -0.00146 1.90898 A39 2.00603 -0.00465 0.00000 -0.00909 -0.00929 1.99674 A40 1.86889 -0.00068 0.00000 0.00154 0.00151 1.87040 A41 1.87422 0.00221 0.00000 0.00487 0.00509 1.87930 A42 1.89926 0.00062 0.00000 -0.00055 -0.00067 1.89859 A43 1.90627 -0.00123 0.00000 0.00190 0.00170 1.90797 A44 1.90418 -0.00042 0.00000 0.01110 0.01130 1.91548 A45 1.90673 0.00289 0.00000 -0.02834 -0.02847 1.87827 A46 1.87435 0.00039 0.00000 0.00330 0.00322 1.87756 A47 1.92848 -0.00031 0.00000 0.00215 0.00222 1.93070 A48 1.94323 -0.00140 0.00000 0.01061 0.01053 1.95377 A49 2.14748 0.00557 0.00000 -0.00387 -0.00354 2.14394 A50 2.15697 0.00466 0.00000 -0.00391 -0.00394 2.15302 A51 1.96055 -0.00885 0.00000 0.00685 0.00651 1.96707 A52 2.03333 -0.00079 0.00000 -0.00350 -0.00370 2.02962 A53 2.13313 0.00204 0.00000 0.00588 0.00590 2.13903 A54 2.11671 -0.00129 0.00000 -0.00250 -0.00249 2.11422 A55 2.02049 -0.00055 0.00000 0.00209 0.00211 2.02260 A56 2.16447 -0.00014 0.00000 0.00494 0.00491 2.16938 A57 2.09604 0.00122 0.00000 -0.00663 -0.00664 2.08940 A58 2.00797 0.01496 0.00000 0.01526 0.01513 2.02310 A59 2.06108 -0.00144 0.00000 -0.00876 -0.00967 2.05141 A60 2.13892 -0.01352 0.00000 0.01479 0.01426 2.15318 A61 2.00507 0.01418 0.00000 0.02119 0.02104 2.02611 A62 2.09990 -0.00670 0.00000 -0.01174 -0.01253 2.08737 A63 2.10175 -0.00778 0.00000 0.01111 0.01061 2.11236 A64 1.93795 0.01302 0.00000 -0.01623 -0.01645 1.92151 A65 1.95004 0.01389 0.00000 0.00315 0.00308 1.95312 A66 1.43877 -0.03335 0.00000 -0.00878 -0.00882 1.42995 D1 -2.71387 0.00043 0.00000 0.02650 0.02646 -2.68741 D2 -0.69016 0.00056 0.00000 0.02884 0.02881 -0.66135 D3 1.45004 0.00004 0.00000 0.03774 0.03759 1.48764 D4 -0.65212 -0.00078 0.00000 0.03602 0.03602 -0.61610 D5 1.37159 -0.00065 0.00000 0.03837 0.03838 1.40996 D6 -2.77140 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-0.00124 0.00000 -0.02813 -0.02834 -2.57859 D25 1.66981 0.00111 0.00000 -0.01310 -0.01309 1.65672 D26 -0.35862 0.00048 0.00000 -0.01071 -0.01074 -0.36936 D27 -2.48958 0.00238 0.00000 -0.01769 -0.01767 -2.50725 D28 -2.48223 -0.00037 0.00000 -0.01344 -0.01347 -2.49570 D29 1.77252 -0.00099 0.00000 -0.01105 -0.01112 1.76140 D30 -0.35843 0.00090 0.00000 -0.01802 -0.01805 -0.37648 D31 -0.44646 0.00017 0.00000 -0.01506 -0.01510 -0.46156 D32 -2.47489 -0.00046 0.00000 -0.01267 -0.01275 -2.48764 D33 1.67734 0.00144 0.00000 -0.01964 -0.01968 1.65765 D34 -1.36954 -0.00176 0.00000 0.02287 0.02271 -1.34683 D35 0.65593 -0.00118 0.00000 0.01900 0.01887 0.67479 D36 2.79923 -0.00343 0.00000 0.02819 0.02794 2.82716 D37 0.75449 -0.00023 0.00000 0.01811 0.01805 0.77255 D38 2.77996 0.00035 0.00000 0.01424 0.01421 2.79417 D39 -1.35992 -0.00190 0.00000 0.02343 0.02328 -1.33665 D40 2.78062 0.00040 0.00000 0.01571 0.01570 2.79631 D41 -1.47710 0.00097 0.00000 0.01184 0.01185 -1.46525 D42 0.66620 -0.00127 0.00000 0.02104 0.02092 0.68712 D43 -0.41597 0.00098 0.00000 -0.01965 -0.01969 -0.43566 D44 1.60989 0.00165 0.00000 -0.02364 -0.02369 1.58620 D45 -2.57650 0.00296 0.00000 -0.02307 -0.02306 -2.59957 D46 -2.52855 -0.00053 0.00000 -0.01441 -0.01444 -2.54299 D47 -0.50268 0.00014 0.00000 -0.01840 -0.01844 -0.52113 D48 1.59411 0.00146 0.00000 -0.01782 -0.01782 1.57629 D49 1.72697 -0.00111 0.00000 -0.01056 -0.01063 1.71633 D50 -2.53036 -0.00044 0.00000 -0.01455 -0.01463 -2.54499 D51 -0.43357 0.00088 0.00000 -0.01398 -0.01401 -0.44758 D52 -2.44629 -0.00188 0.00000 -0.01496 -0.01516 -2.46145 D53 -0.40883 -0.00118 0.00000 -0.01081 -0.01099 -0.41982 D54 1.73430 -0.00221 0.00000 -0.01937 -0.01959 1.71470 D55 1.66609 0.00006 0.00000 -0.01732 -0.01739 1.64871 D56 -2.57964 0.00077 0.00000 -0.01317 -0.01321 -2.59285 D57 -0.43651 -0.00027 0.00000 -0.02172 -0.02182 -0.45833 D58 -0.34785 -0.00057 0.00000 -0.01332 -0.01337 -0.36122 D59 1.68961 0.00013 0.00000 -0.00917 -0.00920 1.68041 D60 -2.45045 -0.00090 0.00000 -0.01772 -0.01781 -2.46826 D61 1.33179 -0.00006 0.00000 0.02915 0.02900 1.36078 D62 -2.90739 -0.00053 0.00000 0.04052 0.04039 -2.86701 D63 -0.77939 -0.00071 0.00000 0.04281 0.04246 -0.73694 D64 -0.78496 0.00031 0.00000 0.02421 0.02419 -0.76078 D65 1.25904 -0.00015 0.00000 0.03557 0.03558 1.29462 D66 -2.89614 -0.00033 0.00000 0.03786 0.03764 -2.85850 D67 -2.80229 -0.00037 0.00000 0.02011 0.02006 -2.78223 D68 -0.75828 -0.00083 0.00000 0.03147 0.03145 -0.72684 D69 1.36972 -0.00101 0.00000 0.03376 0.03351 1.40323 D70 1.69609 0.00305 0.00000 -0.02880 -0.02897 1.66712 D71 -1.22597 -0.00416 0.00000 -0.02407 -0.02409 -1.25006 D72 -0.40151 0.00292 0.00000 -0.01448 -0.01466 -0.41617 D73 2.95962 -0.00429 0.00000 -0.00975 -0.00978 2.94984 D74 -2.48281 0.00354 0.00000 -0.02689 -0.02712 -2.50993 D75 0.87833 -0.00367 0.00000 -0.02217 -0.02224 0.85609 D76 -2.81350 -0.00519 0.00000 -0.03759 -0.03756 -2.85106 D77 0.33533 0.00138 0.00000 -0.01823 -0.01832 0.31701 D78 0.13067 0.00262 0.00000 -0.04291 -0.04302 0.08765 D79 -3.00367 0.00919 0.00000 -0.02355 -0.02378 -3.02746 D80 2.81556 0.00747 0.00000 0.03350 0.03369 2.84924 D81 -0.25474 -0.00112 0.00000 0.02737 0.02750 -0.22724 D82 -0.12737 -0.00050 0.00000 0.03884 0.03912 -0.08825 D83 3.08552 -0.00909 0.00000 0.03271 0.03293 3.11845 D84 0.74686 0.01655 0.00000 0.02415 0.02389 0.77075 D85 -2.79062 0.01341 0.00000 0.08096 0.08046 -2.71016 D86 -2.40190 0.01005 0.00000 0.00502 0.00498 -2.39692 D87 0.34380 0.00691 0.00000 0.06183 0.06155 0.40535 D88 -0.77606 -0.01623 0.00000 -0.02322 -0.02314 -0.79919 D89 2.77390 -0.01385 0.00000 -0.07834 -0.07807 2.69583 D90 2.29724 -0.00805 0.00000 -0.01686 -0.01677 2.28047 D91 -0.43599 -0.00567 0.00000 -0.07197 -0.07170 -0.50769 D92 3.00686 -0.00587 0.00000 0.01634 0.01631 3.02316 D93 -1.34896 -0.00300 0.00000 0.01652 0.01662 -1.33233 D94 0.28072 -0.00602 0.00000 -0.03740 -0.03794 0.24277 D95 2.20809 -0.00315 0.00000 -0.03722 -0.03763 2.17046 D96 -3.01454 0.00650 0.00000 -0.03491 -0.03526 -3.04979 D97 1.35424 0.00500 0.00000 -0.01414 -0.01420 1.34004 D98 -0.28178 0.00440 0.00000 0.01448 0.01471 -0.26707 D99 -2.19619 0.00290 0.00000 0.03525 0.03576 -2.16043 Item Value Threshold Converged? Maximum Force 0.089358 0.000450 NO RMS Force 0.014011 0.000300 NO Maximum Displacement 0.144777 0.001800 NO RMS Displacement 0.038149 0.001200 NO Predicted change in Energy=-3.294043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:43:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941970 0.283611 0.835663 2 1 0 -3.212665 0.413513 1.917654 3 1 0 -3.680102 -0.431619 0.383806 4 6 0 -2.997568 1.628933 0.114455 5 1 0 -3.201529 1.433639 -0.971190 6 1 0 -3.866597 2.212417 0.518968 7 6 0 -1.710974 2.439818 0.233782 8 1 0 -1.237288 2.222847 1.228240 9 1 0 -1.973957 3.530853 0.231877 10 6 0 -0.704953 2.167289 -0.885317 11 1 0 -0.843502 2.935702 -1.689850 12 1 0 -0.926864 1.169666 -1.352612 13 6 0 0.751045 2.194153 -0.426521 14 1 0 1.060994 3.264860 -0.306630 15 1 0 0.833560 1.720509 0.589106 16 6 0 1.725853 1.513974 -1.389768 17 1 0 1.187513 0.745932 -2.006945 18 1 0 2.101470 2.291670 -2.106356 19 6 0 2.942554 0.865887 -0.732269 20 1 0 3.845707 1.040268 -1.375052 21 1 0 3.138921 1.359707 0.255590 22 6 0 2.813607 -0.640970 -0.512104 23 1 0 2.994036 -1.175036 -1.483169 24 1 0 3.596024 -0.986435 0.215326 25 6 0 1.442486 -0.906146 -0.017739 26 6 0 0.318039 -1.307734 -0.919914 27 6 0 0.976785 -0.536860 1.357587 28 6 0 -1.168453 -1.156121 -0.318121 29 1 0 0.479956 -1.698992 -1.903433 30 6 0 -0.634089 -0.512900 1.579136 31 1 0 1.625876 -0.241949 2.154596 32 6 0 -1.468187 0.204391 0.472808 33 1 0 -1.938805 -1.780993 -0.732980 34 1 0 -1.036948 -0.668368 2.563412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122878 0.000000 3 H 1.122749 1.812577 0.000000 4 C 1.527457 2.185187 2.187299 0.000000 5 H 2.157465 3.063691 2.354619 1.121768 0.000000 6 H 2.162296 2.370655 2.654049 1.122184 1.808143 7 C 2.554768 3.032558 3.484985 1.525482 2.164742 8 H 2.611646 2.766061 3.704942 2.166065 3.052635 9 H 3.441830 3.754205 4.316851 2.163069 2.711570 10 C 3.393267 4.149819 4.149278 2.558408 2.603557 11 H 4.220826 4.998846 4.866744 3.098897 2.886687 12 H 3.103916 4.060947 3.627613 2.578958 2.321479 13 C 4.345301 4.937290 5.214055 3.829390 4.061759 14 H 5.120196 5.598373 6.051334 4.396077 4.686589 15 H 4.047233 4.454797 5.004692 3.861505 4.335754 16 C 5.315535 6.044751 6.012923 4.958489 4.945782 17 H 5.034560 5.905468 5.549414 4.774404 4.561735 18 H 6.174469 6.925327 6.858847 5.601018 5.490594 19 C 6.117604 6.716655 6.840227 6.048489 6.174883 20 H 7.178604 7.813792 7.867518 7.028198 7.069752 21 H 6.202556 6.633278 7.051550 6.144013 6.458465 22 C 5.983142 6.582674 6.558562 6.270150 6.379390 23 H 6.537645 7.253428 6.970106 6.805436 6.741834 24 H 6.689036 7.156537 7.299192 7.094067 7.312408 25 C 4.622474 5.211302 5.160166 5.114506 5.286826 26 C 4.030148 4.845653 4.295625 4.548317 4.461515 27 C 4.037601 4.332248 4.758773 4.693775 5.173430 28 C 2.559181 3.411927 2.706656 3.359957 3.356599 29 H 4.810710 5.718289 4.913631 5.219207 4.922985 30 C 2.552155 2.760777 3.273166 3.509811 4.109127 31 H 4.783411 4.888481 5.596881 5.388749 5.990156 32 C 1.519861 2.274756 2.303258 2.120553 2.569174 33 H 2.780210 3.669392 2.469845 3.669703 3.461946 34 H 2.742351 2.514202 3.434092 3.888318 4.647284 6 7 8 9 10 6 H 0.000000 7 C 2.186265 0.000000 8 H 2.723314 1.122676 0.000000 9 H 2.324389 1.122284 1.801749 0.000000 10 C 3.459776 1.529292 2.180273 2.172050 0.000000 11 H 3.813283 2.167665 3.029600 2.307633 1.121128 12 H 3.637605 2.178247 2.804701 3.030217 1.123771 13 C 4.713481 2.560838 2.586992 3.105784 1.526809 14 H 5.105919 2.942201 2.953594 3.093811 2.158266 15 H 4.726349 2.668017 2.224691 3.359630 2.177283 16 C 5.950345 3.912146 4.017048 4.515101 2.567122 17 H 5.837367 4.036253 4.304343 4.771060 2.619110 18 H 6.520463 4.475816 4.719276 4.859220 3.063073 19 C 7.052891 5.006579 4.812070 5.674830 3.875742 20 H 8.027508 5.951790 5.832021 6.530982 4.713653 21 H 7.062137 4.968763 4.565333 5.554815 4.090138 22 C 7.336897 5.524440 5.257375 6.393621 4.517286 23 H 7.908962 6.176747 6.066420 7.054625 5.021064 24 H 8.124997 6.316944 5.889516 7.171531 5.445714 25 C 6.180603 4.604676 4.303980 5.605475 3.848400 26 C 5.654470 4.414981 4.415723 5.476477 3.622637 27 C 5.632065 4.165045 3.540457 5.149796 3.895033 28 C 4.396334 3.678274 3.716637 4.787386 3.403175 29 H 6.329271 5.147583 5.304443 6.158938 4.169976 30 C 4.358947 3.418801 2.823347 4.467918 3.641698 31 H 6.234297 4.692118 3.889867 5.557849 4.525292 32 C 3.128366 2.261241 2.167523 3.373308 2.505993 33 H 4.607719 4.336102 4.513230 5.398879 4.139387 34 H 4.526100 3.942373 3.190916 4.893619 4.477154 11 12 13 14 15 11 H 0.000000 12 H 1.799878 0.000000 13 C 2.165288 2.173153 0.000000 14 H 2.376709 3.071725 1.121096 0.000000 15 H 3.079427 2.678207 1.123675 1.799747 0.000000 16 C 2.951770 2.675227 1.529948 2.163523 2.180548 17 H 3.003442 2.253508 2.187599 3.041723 2.795455 18 H 3.043208 3.316298 2.157545 2.295366 3.033041 19 C 4.419876 3.930585 2.580791 3.078394 2.631400 20 H 5.067588 4.774378 3.436291 3.720882 3.659737 21 H 4.704061 4.376419 2.619834 2.874628 2.357138 22 C 5.249201 4.239809 3.507051 4.285952 3.272588 23 H 5.627395 4.570353 4.183174 4.983330 4.164872 24 H 6.222720 5.250116 4.315323 4.977181 3.885675 25 C 4.772995 3.421213 3.202662 4.198367 2.763760 26 C 4.466400 2.806158 3.562884 4.672978 3.422450 27 C 4.965783 3.725760 3.269928 4.150878 2.388889 28 C 4.327846 2.556917 3.862713 4.951327 3.620237 29 H 4.824681 3.242182 4.172689 5.246638 4.246266 30 C 4.756362 3.392918 3.642717 4.549823 2.849959 31 H 5.565524 4.561759 3.655419 4.321393 2.632445 32 C 3.539404 2.134700 3.113348 4.046078 2.758655 33 H 4.935838 3.180307 4.809469 5.885677 4.657729 34 H 5.578260 4.327324 4.508952 5.301772 3.619865 16 17 18 19 20 16 C 0.000000 17 H 1.122767 0.000000 18 H 1.122228 1.798473 0.000000 19 C 1.527311 2.172407 2.151369 0.000000 20 H 2.172187 2.748075 2.267857 1.122170 0.000000 21 H 2.174342 3.050210 2.742927 1.121733 1.805708 22 C 2.568518 2.608108 3.413085 1.528306 2.153247 23 H 2.974522 2.688490 3.633605 2.175286 2.375838 24 H 3.510828 3.706819 4.286009 2.180839 2.588275 25 C 2.796379 2.598329 3.875900 2.429168 3.377321 26 C 3.188219 2.480961 4.188553 3.412905 4.262008 27 C 3.509271 3.606943 4.611333 3.193657 4.264430 28 C 4.081034 3.467061 5.077149 4.600044 5.575216 29 H 3.484144 2.547352 4.312293 3.743610 4.371615 30 C 4.300225 4.214602 5.378823 4.476161 5.586424 31 H 3.956738 4.299593 4.980072 3.360793 4.362355 32 C 3.922511 3.673580 4.873527 4.620002 5.687772 33 H 4.971709 4.216894 5.898861 5.552804 6.467793 34 H 5.293706 5.276044 6.357533 5.389981 6.501635 21 22 23 24 25 21 H 0.000000 22 C 2.167462 0.000000 23 H 3.077206 1.122831 0.000000 24 H 2.390595 1.122799 1.811862 0.000000 25 C 2.843710 1.481448 2.151068 2.167601 0.000000 26 C 4.056406 2.615099 2.737850 3.483847 1.496520 27 C 3.079967 2.623070 3.542099 2.892627 1.498256 28 C 5.021156 4.019926 4.322500 4.797249 2.640022 29 H 4.592071 2.915670 2.602258 3.834939 2.260732 30 C 4.415205 4.034389 4.793686 4.469683 2.648927 31 H 2.908750 2.946389 3.996979 2.862955 2.278997 32 C 4.754722 4.474197 5.063605 5.208704 3.153719 33 H 6.051823 4.892224 5.026219 5.671414 3.565116 34 H 5.184305 4.928115 5.734140 5.203759 3.586987 26 27 28 29 30 26 C 0.000000 27 C 2.493032 0.000000 28 C 1.610838 2.791689 0.000000 29 H 1.070798 3.497376 2.350569 0.000000 30 C 2.789904 1.626214 2.073370 3.843982 0.000000 31 H 3.506986 1.069352 3.841655 4.461357 2.347767 32 C 2.723381 2.703733 1.601999 3.614505 1.560188 33 H 2.313496 3.797236 1.075182 2.688324 2.942147 34 H 3.791879 2.350836 2.925479 4.828652 1.074833 31 32 33 34 31 H 0.000000 32 C 3.549768 0.000000 33 H 4.838771 2.370054 0.000000 34 H 2.727563 2.306144 3.594090 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): 1.1298061 0.5944760 0.4660476 Leave Link 202 at Fri May 8 11:43:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 11:43:25 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= 438.021933940 ECS= 5.154640653 EG= 0.660207057 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 443.836781650 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 519.8448108930 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:43:25 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 11:43:26 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 11:43:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 11:43:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=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= 0.328462990489470 DIIS: error= 3.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.328462990489470 IErMin= 1 ErrMin= 3.18D-03 ErrMax= 3.18D-03 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.30D-04 MaxDP=7.79D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.324662552591917 Delta-E= -0.003800437898 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.324662552591917 IErMin= 2 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: -0.521D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.513D+00 0.151D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.57D-04 MaxDP=5.65D-03 DE=-3.80D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.323828662367760 Delta-E= -0.000833890224 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.323828662367760 IErMin= 3 ErrMin= 2.97D-04 ErrMax= 2.97D-04 EMaxC= 1.00D-01 BMatC= 6.00D-06 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: 0.160D+00-0.585D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.159D+00-0.584D+00 0.142D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=1.61D-03 DE=-8.34D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.323782628155300 Delta-E= -0.000046034212 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.323782628155300 IErMin= 4 ErrMin= 8.53D-05 ErrMax= 8.53D-05 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 6.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.557D-01-0.329D+00 0.128D+01 Coeff: -0.100D-01 0.557D-01-0.329D+00 0.128D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=6.25D-04 DE=-4.60D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.323777393897672 Delta-E= -0.000005234258 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.323777393897672 IErMin= 5 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.865D-01-0.128D+00-0.544D+00 0.161D+01 Coeff: -0.257D-01 0.865D-01-0.128D+00-0.544D+00 0.161D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=5.97D-04 DE=-5.23D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.323775547137302 Delta-E= -0.000001846760 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.323775547137302 IErMin= 6 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01-0.494D-01 0.964D-01 0.161D+00-0.892D+00 0.167D+01 Coeff: 0.141D-01-0.494D-01 0.964D-01 0.161D+00-0.892D+00 0.167D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=3.36D-04 DE=-1.85D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.323775068136115 Delta-E= -0.000000479001 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.323775068136115 IErMin= 7 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 9.36D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.130D-01-0.319D-01 0.994D-02 0.169D+00-0.763D+00 Coeff-Com: 0.161D+01 Coeff: -0.349D-02 0.130D-01-0.319D-01 0.994D-02 0.169D+00-0.763D+00 Coeff: 0.161D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.50D-04 DE=-4.79D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.323774841795625 Delta-E= -0.000000226340 Rises=F Damp=F DIIS: error= 9.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.323774841795625 IErMin= 8 ErrMin= 9.41D-06 ErrMax= 9.41D-06 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 9.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-03 0.341D-02-0.100D-01 0.988D-02 0.149D-01 0.157D-01 Coeff-Com: -0.772D+00 0.174D+01 Coeff: -0.895D-03 0.341D-02-0.100D-01 0.988D-02 0.149D-01 0.157D-01 Coeff: -0.772D+00 0.174D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=2.50D-04 DE=-2.26D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.323774667496195 Delta-E= -0.000000174299 Rises=F Damp=F DIIS: error= 7.62D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.323774667496195 IErMin= 9 ErrMin= 7.62D-06 ErrMax= 7.62D-06 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-03 0.179D-02-0.668D-02 0.122D-01-0.448D-02 0.330D-01 Coeff-Com: -0.859D-01-0.774D+00 0.182D+01 Coeff: -0.422D-03 0.179D-02-0.668D-02 0.122D-01-0.448D-02 0.330D-01 Coeff: -0.859D-01-0.774D+00 0.182D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=2.64D-04 DE=-1.74D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.323774528378408 Delta-E= -0.000000139118 Rises=F Damp=F DIIS: error= 5.66D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.323774528378408 IErMin=10 ErrMin= 5.66D-06 ErrMax= 5.66D-06 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 3.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-03 0.258D-02-0.971D-02 0.274D-01-0.312D-01 0.351D-01 Coeff-Com: -0.614D-02-0.200D+00-0.399D+00 0.158D+01 Coeff: -0.611D-03 0.258D-02-0.971D-02 0.274D-01-0.312D-01 0.351D-01 Coeff: -0.614D-02-0.200D+00-0.399D+00 0.158D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.27D-04 DE=-1.39D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.323774443890898 Delta-E= -0.000000084488 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.323774443890898 IErMin=11 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 2.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.788D-03-0.340D-02 0.112D-01-0.183D-01 0.295D-01 Coeff-Com: 0.852D-02-0.332D-01-0.342D+00-0.134D+00 0.148D+01 Coeff: -0.180D-03 0.788D-03-0.340D-02 0.112D-01-0.183D-01 0.295D-01 Coeff: 0.852D-02-0.332D-01-0.342D+00-0.134D+00 0.148D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=2.11D-04 DE=-8.45D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.323774396906288 Delta-E= -0.000000046985 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.323774396906288 IErMin=12 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 7.88D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03 0.138D-02-0.459D-02 0.889D-02-0.345D-02-0.575D-02 Coeff-Com: -0.639D-02 0.463D-01 0.550D-01-0.484D+00 0.243D+00 0.115D+01 Coeff: -0.359D-03 0.138D-02-0.459D-02 0.889D-02-0.345D-02-0.575D-02 Coeff: -0.639D-02 0.463D-01 0.550D-01-0.484D+00 0.243D+00 0.115D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=1.01D-04 DE=-4.70D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.323774383479986 Delta-E= -0.000000013426 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.323774383479986 IErMin=13 ErrMin= 9.55D-07 ErrMax= 9.55D-07 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 7.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-06-0.162D-05-0.147D-04 0.490D-03-0.179D-02 0.429D-02 Coeff-Com: -0.198D-01 0.315D-01-0.402D-01 0.819D-01-0.349D+00-0.775D-01 Coeff-Com: 0.137D+01 Coeff: 0.279D-06-0.162D-05-0.147D-04 0.490D-03-0.179D-02 0.429D-02 Coeff: -0.198D-01 0.315D-01-0.402D-01 0.819D-01-0.349D+00-0.775D-01 Coeff: 0.137D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=9.40D-05 DE=-1.34D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.323774378870667 Delta-E= -0.000000004609 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.323774378870667 IErMin=14 ErrMin= 4.80D-07 ErrMax= 4.80D-07 EMaxC= 1.00D-01 BMatC= 9.59D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.665D-03-0.152D-02 0.191D-03 0.551D-02-0.113D-01 Coeff-Com: 0.556D-03 0.142D-01 0.425D-01-0.368D-01-0.113D+00-0.187D+00 Coeff-Com: 0.499D+00 0.786D+00 Coeff: -0.191D-03 0.665D-03-0.152D-02 0.191D-03 0.551D-02-0.113D-01 Coeff: 0.556D-03 0.142D-01 0.425D-01-0.368D-01-0.113D+00-0.187D+00 Coeff: 0.499D+00 0.786D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.88D-07 MaxDP=1.36D-05 DE=-4.61D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.323774378413873 Delta-E= -0.000000000457 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.323774378413873 IErMin=15 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 5.43D-12 BMatP= 9.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-04-0.146D-03 0.273D-03 0.306D-03-0.193D-02 0.276D-02 Coeff-Com: -0.312D-02-0.294D-02-0.620D-02 0.965D-02 0.331D-01 0.340D-01 Coeff-Com: -0.183D+00-0.170D+00 0.129D+01 Coeff: 0.436D-04-0.146D-03 0.273D-03 0.306D-03-0.193D-02 0.276D-02 Coeff: -0.312D-02-0.294D-02-0.620D-02 0.965D-02 0.331D-01 0.340D-01 Coeff: -0.183D+00-0.170D+00 0.129D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=6.08D-06 DE=-4.57D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.323774378371127 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 7.56D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.323774378371127 IErMin=16 ErrMin= 7.56D-08 ErrMax= 7.56D-08 EMaxC= 1.00D-01 BMatC= 6.19D-13 BMatP= 5.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.471D-04-0.132D-03 0.276D-03-0.547D-04-0.396D-03 Coeff-Com: -0.509D-04 0.135D-02 0.506D-02-0.699D-02-0.191D-02-0.976D-02 Coeff-Com: 0.248D-01 0.273D-01-0.310D+00 0.127D+01 Coeff: -0.127D-04 0.471D-04-0.132D-03 0.276D-03-0.547D-04-0.396D-03 Coeff: -0.509D-04 0.135D-02 0.506D-02-0.699D-02-0.191D-02-0.976D-02 Coeff: 0.248D-01 0.273D-01-0.310D+00 0.127D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=7.42D-07 DE=-4.27D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.323774378367716 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.323774378367716 IErMin=17 ErrMin= 4.10D-08 ErrMax= 4.10D-08 EMaxC= 1.00D-01 BMatC= 9.09D-14 BMatP= 6.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-05 0.969D-05-0.252D-04 0.352D-04-0.545D-04-0.150D-04 Coeff-Com: -0.409D-04-0.109D-03-0.252D-03 0.152D-02-0.122D-02 0.410D-03 Coeff-Com: 0.190D-02 0.317D-02-0.911D-03-0.436D+00 0.143D+01 Coeff: -0.281D-05 0.969D-05-0.252D-04 0.352D-04-0.545D-04-0.150D-04 Coeff: -0.409D-04-0.109D-03-0.252D-03 0.152D-02-0.122D-02 0.410D-03 Coeff: 0.190D-02 0.317D-02-0.911D-03-0.436D+00 0.143D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=3.35D-07 DE=-3.41D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.323774378366807 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.323774378366807 IErMin=18 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 9.09D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.15D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.16D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.16D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.364D-04-0.723D-04 0.190D-03-0.227D-03 0.215D-03 0.204D-03 Coeff-Com: -0.893D-03 0.221D-03-0.381D-03 0.280D-03-0.702D-03-0.370D-02 Coeff-Com: 0.198D+00-0.936D+00 0.174D+01 Coeff: 0.364D-04-0.723D-04 0.190D-03-0.227D-03 0.215D-03 0.204D-03 Coeff: -0.893D-03 0.221D-03-0.381D-03 0.280D-03-0.702D-03-0.370D-02 Coeff: 0.198D+00-0.936D+00 0.174D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.10D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.323774378366807 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.46D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.323774378366807 IErMin=16 ErrMin= 5.46D-09 ErrMax= 5.46D-09 EMaxC= 1.00D-01 BMatC= 1.50D-15 BMatP= 1.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.88D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.981D-05-0.288D-04 0.953D-04-0.702D-04-0.134D-03 0.241D-03 Coeff-Com: 0.177D-04 0.837D-04-0.977D-04 0.399D-04 0.128D-02-0.339D-01 Coeff-Com: 0.199D+00-0.615D+00 0.145D+01 Coeff: -0.981D-05-0.288D-04 0.953D-04-0.702D-04-0.134D-03 0.241D-03 Coeff: 0.177D-04 0.837D-04-0.977D-04 0.399D-04 0.128D-02-0.339D-01 Coeff: 0.199D+00-0.615D+00 0.145D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=5.60D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=3.55D-09 MaxDP=5.60D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.323774378367 A.U. after 20 cycles Convg = 0.3551D-08 -V/T = 1.0026 KE=-1.235954552044D+02 PE=-8.654191011029D+02 EE= 4.694935197927D+02 Leave Link 502 at Fri May 8 11:43:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:43:26 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 11:43:26 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.4596197333 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:43:26 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 3.481D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:43:27 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 11:43:27 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. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.765774932037 Leave Link 401 at Fri May 8 11:43:27 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 11:43:32 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000230 CU -0.000441 UV -0.000273 TOTAL -230.492577 ITN= 1 MaxIt= 64 E= -230.4916320529 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4926097825 DE=-9.78D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4926887445 DE=-7.90D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4926618805 DE= 2.69D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4926290852 DE= 3.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4926083243 DE= 2.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4925946945 DE= 1.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4925865897 DE= 8.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4925816093 DE= 4.98D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4925785741 DE= 3.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4925767163 DE= 1.86D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4925755772 DE= 1.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4925748762 DE= 7.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4925744431 DE= 4.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4925741742 DE= 2.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4925740065 DE= 1.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4925739013 DE= 1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4925738350 DE= 6.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4925737929 DE= 4.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4925737661 DE= 2.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4925737488 DE= 1.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4925737377 DE= 1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.4925737305 DE= 7.24D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5041692383 ( 4) 0.7504005 ( 1)-0.3359713 ( 6)-0.2289257 ( 20) 0.2253119 ( 47)-0.1601853 ( 5)-0.1222159 ( 22) 0.1195084 ( 37) 0.1148726 ( 24) 0.1057461 ( 3) 0.0987860 ( 7)-0.0972019 ( 137)-0.0924750 ( 13) 0.0899102 ( 58) 0.0869655 ( 2)-0.0847535 ( 31) 0.0801415 ( 113) 0.0793370 ( 9) 0.0772076 ( 71)-0.0742104 ( 21)-0.0736720 ( 106) 0.0673517 ( 70)-0.0635243 ( 64)-0.0632925 ( 32)-0.0523783 ( 19)-0.0503257 ( 45) 0.0471759 ( 76) 0.0465180 ( 66) 0.0391981 ( 101) 0.0379236 ( 166)-0.0379176 ( 26) 0.0356915 ( 99)-0.0336714 ( 125)-0.0332074 ( 39)-0.0329288 ( 107)-0.0328530 ( 36)-0.0323837 ( 154)-0.0318519 ( 108)-0.0303405 ( 67)-0.0301923 ( 149) 0.0301489 ( 72)-0.0296799 ( 52)-0.0291029 ( 23)-0.0272725 ( 30) 0.0268294 ( 173)-0.0261954 ( 43) 0.0260744 ( 73)-0.0257861 ( 63) 0.0252161 ( 78) 0.0250751 ( 28) 0.0243460 ( ( 2) EIGENVALUE -230.4925737257 ( 1) 0.6938891 ( 4) 0.3445273 ( 3)-0.2380508 ( 13)-0.2365255 ( 2) 0.2177613 ( 9)-0.2032650 ( 31)-0.1926548 ( 64) 0.1383669 ( 20) 0.0992155 ( 6)-0.0988400 ( 36) 0.0935558 ( 17) 0.0835382 ( 101)-0.0774399 ( 30)-0.0753252 ( 23) 0.0711783 ( 47)-0.0658619 ( 67) 0.0644858 ( 41) 0.0640937 ( 78)-0.0562013 ( 43)-0.0561744 ( 48)-0.0550208 ( 37) 0.0547459 ( 69)-0.0542179 ( 105)-0.0534138 ( 73) 0.0512348 ( 22) 0.0500177 ( 33) 0.0495858 ( 24) 0.0469848 ( 57)-0.0428066 ( 137)-0.0423624 ( 84) 0.0415420 ( 160) 0.0405644 ( 5)-0.0400105 ( 88) 0.0392991 ( 62)-0.0388631 ( 42)-0.0387655 ( 7)-0.0385164 ( 85) 0.0382558 ( 58) 0.0375317 ( 113) 0.0370609 ( 171) 0.0357127 ( 71)-0.0356546 ( 142)-0.0351934 ( 152) 0.0330383 ( 38)-0.0330359 ( 50)-0.0316325 ( 135) 0.0316008 ( 106) 0.0301640 ( 70)-0.0297839 ( 21)-0.0291457 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.188702D+01 2 -0.103544D-01 0.154622D+01 3 -0.176306D-02 0.145995D+00 0.166780D+01 4 0.523211D-01 -0.640307D+00 0.267981D+00 0.477454D+00 5 0.440020D-01 0.280214D+00 -0.262110D+00 -0.162168D+00 0.300548D+00 6 -0.249532D-02 -0.899013D-01 -0.600800D-01 0.294623D-01 -0.238575D-02 6 6 0.120952D+00 Density Matrix for State 1 1 2 3 4 5 1 0.187947D+01 2 0.103545D-01 0.109206D+01 3 0.176306D-02 -0.145994D+00 0.176106D+01 4 -0.523211D-01 0.640307D+00 -0.267981D+00 0.905346D+00 5 -0.440021D-01 -0.280215D+00 0.262110D+00 0.162168D+00 0.228781D+00 6 0.249531D-02 0.899012D-01 0.600800D-01 -0.294624D-01 0.238570D-02 6 6 0.133279D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.188325D+01 2 0.441732D-07 0.131914D+01 3 0.206625D-08 0.316337D-07 0.171443D+01 4 -0.101341D-07 0.134510D-06 0.508316D-07 0.691400D+00 5 -0.300449D-07 -0.474961D-07 -0.935314D-07 0.470871D-08 0.264665D+00 6 -0.201241D-08 -0.247590D-07 0.424605D-07 -0.370773D-07 -0.279678D-07 6 6 0.127115D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:46:10 2009, MaxMem= 157286400 cpu: 158.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:46:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:46:11 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0115955 Derivative Coupling 0.0004423822 0.0015471258 0.0023636302 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003508172 0.0002738217 0.0006943145 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0056810977 0.0133029157 0.0252665744 -0.0389828885 -0.0036939181 -0.0040581257 0.0116642410 -0.0090111329 -0.0185019543 0.0265345808 -0.0170982656 -0.0543301984 0.0008518364 -0.0071680261 0.0029102138 -0.0175959551 0.0318586728 0.0100281691 -0.0014801008 0.0011797439 0.0003980470 0.0108993966 -0.0236635608 0.0370872068 -0.0017050736 0.0067895083 -0.0069268482 0.0033396661 0.0056831151 0.0050689708 Unscaled Gradient Difference 0.0016783587 -0.0003377281 0.0056396870 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001064439 0.0008424493 0.0015039156 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0180836966 0.0088181025 0.0519848365 -0.0416208032 -0.0029949633 -0.0201107211 0.0574735461 -0.0108833130 -0.0440845134 0.0500668754 -0.0387353634 0.0283328187 0.0028824875 -0.0023410480 0.0007969205 -0.1002361301 -0.0252466019 -0.0701328452 -0.0014449454 0.0149308329 -0.0041170205 0.0139124747 0.0765977128 0.0373754430 0.0003695486 -0.0023806236 0.0159335825 -0.0012715528 -0.0182694561 -0.0031221036 Gradient of iOther State -0.0134086777 -0.0117531613 0.0025884288 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0021852842 0.0064762619 -0.0031908451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0852559456 -0.0165618484 -0.0513015328 0.0381985468 -0.0235309025 -0.0658641458 0.0311463122 0.0241719929 0.0793463772 -0.0967233048 -0.0419802058 0.0218659046 0.0006154546 0.0058177061 -0.0006819471 -0.0191660749 -0.0425042398 0.0703478942 -0.0009064465 -0.0028912382 -0.0009146269 -0.0245798684 0.1023502073 -0.0450191430 0.0036230527 -0.0038990711 -0.0056652648 -0.0018696554 0.0043044989 -0.0015110992 Gradient of iVec State. -0.0117303190 -0.0120908894 0.0082281158 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0020788403 0.0073187112 -0.0016869295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1033396422 -0.0077437459 0.0006833037 -0.0034222564 -0.0265258657 -0.0859748670 0.0886198583 0.0132886798 0.0352618638 -0.0466564293 -0.0807155693 0.0501987232 0.0034979421 0.0034766581 0.0001149733 -0.1194022051 -0.0677508417 0.0002150491 -0.0023513919 0.0120395947 -0.0050316474 -0.0106673937 0.1789479200 -0.0076437000 0.0039926012 -0.0062796946 0.0102683177 -0.0031412082 -0.0139649571 -0.0046332028 The angle between DerCp and UGrDif has cos= 0.248 and it is: 1.320 rad or : 75.65 degrees. The length**2 of DerCp is:0.0106 and GrDif is:0.0394 But the length of DerCp is:0.1031 and GrDif is:0.1985 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1031) and UGrDif(L=0.1985) is 75.65 degs Angle of Force (L=0.3023) and UGrDif(L=0.1985) is 51.89 degs Angle of Force (L=0.3023) and DerCp (L=0.1031) is 101.43 degs Projected Gradient of iVec State. -0.0130595837 -0.0100282240 0.0047238476 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0018090099 0.0067082899 -0.0025511646 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0900207989 -0.0026819037 -0.0278003282 -0.0011938510 -0.0273406805 -0.0686836656 0.0392772794 0.0151687121 0.0626258017 -0.0716750926 -0.0575950212 -0.0400461350 0.0013160231 -0.0018569770 0.0024464374 -0.0303328481 -0.0054986570 0.0870459081 -0.0024130833 -0.0028092622 -0.0001435696 -0.0137507576 0.0701664164 -0.0073619541 0.0017222306 0.0037437196 -0.0145592999 0.0018978943 0.0120235877 0.0043041222 Projected Ivec Gradient: RMS= 0.02090 MAX= 0.09002 Leave Link 1003 at Fri May 8 11:47:04 2009, MaxMem= 157286400 cpu: 52.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.178947920 RMS 0.029930138 Leave Link 716 at Fri May 8 11:47:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 11:47:05 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.393305907 ECS= 1.762537119 EG= 0.246783453 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.402626479 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 115.6870483141 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:47:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 11:47:07 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 11:47:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:47:10 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= 0.345016528516496 DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.345016528516496 IErMin= 1 ErrMin= 2.42D-03 ErrMax= 2.42D-03 EMaxC= 1.00D-01 BMatC= 3.07D-04 BMatP= 3.07D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-03 MaxDP=7.78D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.343723829100327 Delta-E= -0.001292699416 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.343723829100327 IErMin= 2 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 3.07D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: -0.617D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.609D+00 0.161D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=5.95D-03 DE=-1.29D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.343353795363811 Delta-E= -0.000370033737 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.343353795363811 IErMin= 3 ErrMin= 2.51D-04 ErrMax= 2.51D-04 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 5.65D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.267D+00-0.834D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.266D+00-0.831D+00 0.157D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=3.13D-04 MaxDP=1.55D-03 DE=-3.70D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.343327453693377 Delta-E= -0.000026341670 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.343327453693377 IErMin= 4 ErrMin= 6.96D-05 ErrMax= 6.96D-05 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-01 0.299D+00-0.744D+00 0.154D+01 Coeff: -0.898D-01 0.299D+00-0.744D+00 0.154D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=6.30D-04 DE=-2.63D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.343324391623213 Delta-E= -0.000003062070 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.343324391623213 IErMin= 5 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.963D-02 0.550D-01-0.620D+00 0.156D+01 Coeff: -0.508D-02 0.963D-02 0.550D-01-0.620D+00 0.156D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=6.74D-05 MaxDP=4.10D-04 DE=-3.06D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.343323483860488 Delta-E= -0.000000907763 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.343323483860488 IErMin= 6 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01-0.366D-01 0.138D-01 0.479D+00-0.169D+01 0.222D+01 Coeff: 0.129D-01-0.366D-01 0.138D-01 0.479D+00-0.169D+01 0.222D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=4.09D-04 DE=-9.08D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.343322976731798 Delta-E= -0.000000507129 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.343322976731798 IErMin= 7 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 8.41D-09 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.362D-01-0.571D-01-0.798D-01 0.653D+00-0.142D+01 Coeff-Com: 0.188D+01 Coeff: -0.116D-01 0.362D-01-0.571D-01-0.798D-01 0.653D+00-0.142D+01 Coeff: 0.188D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=3.18D-04 DE=-5.07D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.343322692054088 Delta-E= -0.000000284678 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.343322692054088 IErMin= 8 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 8.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.652D-02 0.134D-01-0.526D-01-0.213D-01 0.454D+00 Coeff-Com: -0.236D+01 0.297D+01 Coeff: 0.187D-02-0.652D-02 0.134D-01-0.526D-01-0.213D-01 0.454D+00 Coeff: -0.236D+01 0.297D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=7.60D-05 MaxDP=5.71D-04 DE=-2.85D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.343322353219421 Delta-E= -0.000000338835 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.343322353219421 IErMin= 9 ErrMin= 5.89D-06 ErrMax= 5.89D-06 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 5.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-04 0.739D-03-0.128D-01 0.103D+00-0.246D+00 0.324D+00 Coeff-Com: 0.243D+00-0.134D+01 0.193D+01 Coeff: 0.669D-04 0.739D-03-0.128D-01 0.103D+00-0.246D+00 0.324D+00 Coeff: 0.243D+00-0.134D+01 0.193D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=3.82D-04 DE=-3.39D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.343322237255975 Delta-E= -0.000000115963 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.343322237255975 IErMin=10 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.349D-02-0.404D-02-0.180D-01 0.589D-01-0.876D-01 Coeff-Com: -0.254D-01 0.232D+00-0.806D+00 0.165D+01 Coeff: -0.119D-02 0.349D-02-0.404D-02-0.180D-01 0.589D-01-0.876D-01 Coeff: -0.254D-01 0.232D+00-0.806D+00 0.165D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=2.01D-04 DE=-1.16D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.343322213127919 Delta-E= -0.000000024128 Rises=F Damp=F DIIS: error= 9.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.343322213127919 IErMin=11 ErrMin= 9.01D-07 ErrMax= 9.01D-07 EMaxC= 1.00D-01 BMatC= 9.75D-11 BMatP= 5.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-04 0.337D-04-0.147D-02 0.121D-01-0.329D-01 0.529D-01 Coeff-Com: -0.174D-01-0.471D-01 0.973D-01-0.445D+00 0.138D+01 Coeff: 0.368D-04 0.337D-04-0.147D-02 0.121D-01-0.329D-01 0.529D-01 Coeff: -0.174D-01-0.471D-01 0.973D-01-0.445D+00 0.138D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=6.05D-05 DE=-2.41D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.343322210869815 Delta-E= -0.000000002258 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.343322210869815 IErMin=12 ErrMin= 4.05D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 9.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-04 0.276D-03-0.644D-03 0.107D-02 0.128D-02-0.135D-01 Coeff-Com: 0.146D-01 0.174D-01-0.440D-01 0.936D-01-0.497D+00 0.143D+01 Coeff: -0.823D-04 0.276D-03-0.644D-03 0.107D-02 0.128D-02-0.135D-01 Coeff: 0.146D-01 0.174D-01-0.440D-01 0.936D-01-0.497D+00 0.143D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.18D-05 DE=-2.26D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.343322210704727 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.343322210704727 IErMin=13 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04 0.421D-04-0.300D-03 0.256D-02-0.849D-02 0.153D-01 Coeff-Com: -0.109D-01-0.572D-02 0.207D-01-0.484D-01 0.204D+00-0.752D+00 Coeff-Com: 0.158D+01 Coeff: -0.126D-04 0.421D-04-0.300D-03 0.256D-02-0.849D-02 0.153D-01 Coeff: -0.109D-01-0.572D-02 0.207D-01-0.484D-01 0.204D+00-0.752D+00 Coeff: 0.158D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=2.65D-06 DE=-1.65D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.343322210688370 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.30D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.343322210688370 IErMin=14 ErrMin= 5.30D-08 ErrMax= 5.30D-08 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-04 0.667D-04-0.843D-04-0.555D-03 0.284D-02-0.617D-02 Coeff-Com: 0.380D-02 0.427D-02-0.113D-01 0.245D-01-0.998D-01 0.368D+00 Coeff-Com: -0.987D+00 0.170D+01 Coeff: -0.203D-04 0.667D-04-0.843D-04-0.555D-03 0.284D-02-0.617D-02 Coeff: 0.380D-02 0.427D-02-0.113D-01 0.245D-01-0.998D-01 0.368D+00 Coeff: -0.987D+00 0.170D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.08D-06 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.343322210686509 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.343322210686509 IErMin=15 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 1.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-06-0.200D-05-0.319D-04 0.463D-03-0.179D-02 0.358D-02 Coeff-Com: -0.259D-02-0.160D-02 0.593D-02-0.134D-01 0.545D-01-0.200D+00 Coeff-Com: 0.556D+00-0.115D+01 0.175D+01 Coeff: 0.214D-06-0.200D-05-0.319D-04 0.463D-03-0.179D-02 0.358D-02 Coeff: -0.259D-02-0.160D-02 0.593D-02-0.134D-01 0.545D-01-0.200D+00 Coeff: 0.556D+00-0.115D+01 0.175D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=2.23D-07 DE=-1.86D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.343322210686182 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.84D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.343322210686182 IErMin=16 ErrMin= 3.84D-09 ErrMax= 3.84D-09 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 1.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.44D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.106D-05 0.657D-05-0.130D-03 0.577D-03-0.129D-02 0.100D-02 Coeff-Com: 0.543D-03-0.245D-02 0.578D-02-0.235D-01 0.856D-01-0.242D+00 Coeff-Com: 0.523D+00-0.101D+01 0.167D+01 Coeff: 0.106D-05 0.657D-05-0.130D-03 0.577D-03-0.129D-02 0.100D-02 Coeff: 0.543D-03-0.245D-02 0.578D-02-0.235D-01 0.856D-01-0.242D+00 Coeff: 0.523D+00-0.101D+01 0.167D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=7.89D-08 DE=-3.27D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.343322210686210 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.17D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.343322210686182 IErMin=16 ErrMin= 1.17D-09 ErrMax= 1.17D-09 EMaxC= 1.00D-01 BMatC= 1.09D-16 BMatP= 1.12D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.78D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.295D-05 0.315D-04-0.135D-03 0.300D-03-0.282D-03 0.202D-05 Coeff-Com: 0.501D-03-0.130D-02 0.529D-02-0.192D-01 0.550D-01-0.123D+00 Coeff-Com: 0.287D+00-0.764D+00 0.156D+01 Coeff: -0.295D-05 0.315D-04-0.135D-03 0.300D-03-0.282D-03 0.202D-05 Coeff: 0.501D-03-0.130D-02 0.529D-02-0.192D-01 0.550D-01-0.123D+00 Coeff: 0.287D+00-0.764D+00 0.156D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=2.85D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=3.79D-09 MaxDP=2.85D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.343322210686 A.U. after 18 cycles Convg = 0.3787D-08 -V/T = 1.0070 KE=-4.896534513051D+01 PE=-1.622198111832D+02 EE= 9.584143021030D+01 Leave Link 502 at Fri May 8 11:47:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:47:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.343322210686 ONIOM: gridpoint 2 method: high system: model energy: -230.492573725730 ONIOM: gridpoint 3 method: low system: real energy: 0.323774378367 ONIOM: extrapolated energy = -230.512121558049 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1033) and UGrDif(L=0.1988) is 75.29 degs Angle of Force (L=0.2998) and UGrDif(L=0.1988) is 51.95 degs Angle of Force (L=0.2998) and DerCp (L=0.1033) is 101.09 degs Conical Intersection: SCoef= 0.11663349 EDif= -0.01159551 (' Scaled Projected Gradient of iVec State. ') -0.0093056718 -0.0073064635 0.0039074317 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0013035639 0.0049297612 -0.0017173245 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0917126700 0.0001112119 -0.0222936851 -0.0058516200 -0.0276627899 -0.0711513333 0.0463285384 0.0139333954 0.0573575637 -0.0657730582 -0.0622116603 -0.0356875034 0.0016657472 -0.0020458764 0.0025038349 -0.0426708736 -0.0091393491 0.0780851214 -0.0025729249 -0.0009502598 -0.0006667958 -0.0157120032 0.0773530028 -0.0017194205 0.0017937182 0.0033448148 -0.0124552002 0.0016890417 0.0096442128 0.0038373111 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:47:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009305672 0.007306463 -0.003907432 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.001303564 -0.004929761 0.001717324 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.091712670 -0.000111212 0.022293685 26 6 0.005851620 0.027662790 0.071151333 27 6 -0.046328538 -0.013933395 -0.057357564 28 6 0.065773058 0.062211660 0.035687503 29 1 -0.001665747 0.002045876 -0.002503835 30 6 0.042670874 0.009139349 -0.078085121 31 1 0.002572925 0.000950260 0.000666796 32 6 0.015712003 -0.077353003 0.001719421 33 1 -0.001793718 -0.003344815 0.012455200 34 1 -0.001689042 -0.009644213 -0.003837311 ------------------------------------------------------------------- Cartesian Forces: Max 0.091712670 RMS 0.020908534 Leave Link 716 at Fri May 8 11:47:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084967374 RMS 0.013668353 Search for a local minimum. Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00453 0.00460 0.00582 0.00705 0.01055 Eigenvalues --- 0.01311 0.01519 0.01658 0.01805 0.01876 Eigenvalues --- 0.01998 0.02170 0.02377 0.02943 0.03146 Eigenvalues --- 0.03497 0.03526 0.03720 0.03816 0.04141 Eigenvalues --- 0.04763 0.04818 0.04889 0.04905 0.05028 Eigenvalues --- 0.05099 0.05976 0.06137 0.06356 0.06561 Eigenvalues --- 0.07058 0.08434 0.08493 0.08559 0.08584 Eigenvalues --- 0.08624 0.08650 0.08743 0.08801 0.09578 Eigenvalues --- 0.09767 0.10121 0.11767 0.12375 0.12402 Eigenvalues --- 0.12453 0.12550 0.13162 0.14958 0.15126 Eigenvalues --- 0.15949 0.16009 0.16630 0.17019 0.17474 Eigenvalues --- 0.20671 0.21650 0.21781 0.22171 0.23368 Eigenvalues --- 0.27926 0.29216 0.29385 0.29723 0.30068 Eigenvalues --- 0.30169 0.30303 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.31988 0.32779 Eigenvalues --- 0.34410 0.36487 0.36491 0.36498 0.36547 Eigenvalues --- 0.37706 0.40495 0.44705 0.48171 0.57603 Eigenvalues --- 11.163351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 85.74 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.03755919 RMS(Int)= 0.00045657 Iteration 2 RMS(Cart)= 0.00072186 RMS(Int)= 0.00018449 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00018449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12193 0.00000 0.00000 0.00001 0.00001 2.12195 R2 2.12169 0.00000 0.00000 -0.00001 -0.00001 2.12167 R3 2.88648 0.00075 0.00000 0.00061 0.00059 2.88706 R4 2.87212 -0.00464 0.00000 0.02998 0.03012 2.90224 R5 2.11983 0.00000 0.00000 0.00002 0.00002 2.11985 R6 2.12062 0.00000 0.00000 -0.00001 -0.00001 2.12061 R7 2.88274 -0.00300 0.00000 0.00303 0.00302 2.88576 R8 2.12155 -0.00001 0.00000 -0.00004 -0.00004 2.12151 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.88994 -0.00445 0.00000 0.00497 0.00474 2.89469 R11 2.11862 0.00000 0.00000 0.00001 0.00001 2.11863 R12 2.12362 0.00001 0.00000 0.00004 0.00004 2.12365 R13 2.88525 -0.00390 0.00000 0.00529 0.00527 2.89053 R14 2.11857 0.00000 0.00000 -0.00001 -0.00001 2.11856 R15 2.12344 -0.00001 0.00000 -0.00003 -0.00003 2.12341 R16 2.89118 -0.00463 0.00000 0.00511 0.00488 2.89607 R17 2.12172 0.00001 0.00000 0.00003 0.00003 2.12175 R18 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R19 2.88620 -0.00361 0.00000 0.00276 0.00275 2.88895 R20 2.12059 0.00000 0.00000 0.00001 0.00001 2.12060 R21 2.11977 0.00000 0.00000 -0.00001 -0.00001 2.11976 R22 2.88808 -0.00087 0.00000 -0.00395 -0.00398 2.88410 R23 2.12184 -0.00001 0.00000 -0.00003 -0.00003 2.12182 R24 2.12178 0.00000 0.00000 0.00002 0.00002 2.12180 R25 2.79953 0.00429 0.00000 0.00363 0.00377 2.80330 R26 2.82801 -0.08497 0.00000 -0.02228 -0.02247 2.80554 R27 2.83129 -0.07991 0.00000 -0.01584 -0.01586 2.81544 R28 3.04404 -0.06053 0.00000 0.02245 0.02255 3.06659 R29 2.02351 0.00129 0.00000 -0.00018 -0.00018 2.02334 R30 3.07310 -0.06890 0.00000 -0.00166 -0.00158 3.07152 R31 2.02078 0.00233 0.00000 0.00004 0.00004 2.02082 R32 3.02734 -0.08443 0.00000 0.00098 0.00124 3.02858 R33 2.03180 -0.00158 0.00000 -0.00015 -0.00015 2.03165 R34 2.94833 -0.06243 0.00000 -0.00462 -0.00461 2.94371 R35 2.03114 -0.00148 0.00000 -0.00012 -0.00012 2.03102 A1 1.87865 0.00125 0.00000 -0.00003 -0.00011 1.87854 A2 1.92229 -0.00251 0.00000 0.00316 0.00311 1.92540 A3 2.05991 -0.00067 0.00000 0.00280 0.00291 2.06282 A4 1.92529 -0.00228 0.00000 0.00956 0.00964 1.93494 A5 2.10391 -0.00273 0.00000 0.00802 0.00788 2.11178 A6 1.53927 0.00730 0.00000 -0.02681 -0.02685 1.51242 A7 1.88624 -0.00033 0.00000 -0.00434 -0.00446 1.88178 A8 1.89224 0.00115 0.00000 0.00614 0.00632 1.89857 A9 1.98291 -0.00135 0.00000 -0.00516 -0.00533 1.97757 A10 1.87400 -0.00021 0.00000 0.00073 0.00072 1.87472 A11 1.89821 0.00125 0.00000 -0.00324 -0.00308 1.89512 A12 1.92682 -0.00047 0.00000 0.00595 0.00586 1.93268 A13 1.89907 0.00048 0.00000 -0.00105 -0.00102 1.89805 A14 1.89546 0.00189 0.00000 -0.00146 -0.00151 1.89396 A15 1.98542 -0.00389 0.00000 0.00478 0.00481 1.99024 A16 1.86320 -0.00058 0.00000 0.00001 0.00002 1.86321 A17 1.91368 0.00049 0.00000 -0.00365 -0.00379 1.90989 A18 1.90303 0.00181 0.00000 0.00111 0.00122 1.90425 A19 1.89831 0.00262 0.00000 -0.00492 -0.00474 1.89358 A20 1.90985 0.00021 0.00000 0.00187 0.00180 1.91165 A21 1.98701 -0.00472 0.00000 0.00634 0.00612 1.99312 A22 1.86048 -0.00072 0.00000 -0.00062 -0.00065 1.85983 A23 1.89803 0.00212 0.00000 -0.00442 -0.00438 1.89365 A24 1.90592 0.00074 0.00000 0.00124 0.00132 1.90724 A25 1.88871 0.00212 0.00000 -0.00615 -0.00608 1.88263 A26 1.91156 0.00045 0.00000 0.00079 0.00087 1.91244 A27 1.99390 -0.00423 0.00000 0.01087 0.01056 2.00446 A28 1.86044 -0.00064 0.00000 -0.00130 -0.00135 1.85909 A29 1.89207 0.00244 0.00000 -0.00650 -0.00628 1.88579 A30 1.91227 0.00012 0.00000 0.00131 0.00125 1.91351 A31 1.92272 0.00057 0.00000 -0.00396 -0.00415 1.91857 A32 1.88304 0.00224 0.00000 -0.00131 -0.00124 1.88180 A33 2.00996 -0.00465 0.00000 0.01113 0.01131 2.02127 A34 1.85827 -0.00070 0.00000 -0.00113 -0.00112 1.85715 A35 1.90534 0.00062 0.00000 -0.00205 -0.00207 1.90327 A36 1.87791 0.00224 0.00000 -0.00351 -0.00361 1.87430 A37 1.90564 0.00085 0.00000 0.00650 0.00641 1.91205 A38 1.90898 0.00226 0.00000 -0.00096 -0.00078 1.90819 A39 1.99674 -0.00535 0.00000 -0.01250 -0.01271 1.98403 A40 1.87040 -0.00079 0.00000 0.00211 0.00208 1.87248 A41 1.87930 0.00256 0.00000 0.00613 0.00635 1.88566 A42 1.89859 0.00069 0.00000 -0.00034 -0.00047 1.89812 A43 1.90797 -0.00154 0.00000 0.00174 0.00153 1.90950 A44 1.91548 -0.00051 0.00000 0.01224 0.01243 1.92791 A45 1.87827 0.00361 0.00000 -0.03037 -0.03045 1.84782 A46 1.87756 0.00050 0.00000 0.00288 0.00279 1.88035 A47 1.93070 -0.00034 0.00000 0.00292 0.00298 1.93368 A48 1.95377 -0.00179 0.00000 0.01090 0.01080 1.96457 A49 2.14394 0.00508 0.00000 -0.00179 -0.00151 2.14244 A50 2.15302 0.00390 0.00000 -0.00344 -0.00360 2.14943 A51 1.96707 -0.00764 0.00000 0.00815 0.00789 1.97495 A52 2.02962 -0.00049 0.00000 -0.00385 -0.00399 2.02564 A53 2.13903 0.00176 0.00000 0.00724 0.00729 2.14632 A54 2.11422 -0.00140 0.00000 -0.00367 -0.00363 2.11059 A55 2.02260 -0.00098 0.00000 0.00255 0.00269 2.02529 A56 2.16938 -0.00046 0.00000 0.00430 0.00421 2.17359 A57 2.08940 0.00187 0.00000 -0.00681 -0.00686 2.08253 A58 2.02310 0.01471 0.00000 0.01170 0.01152 2.03462 A59 2.05141 -0.00067 0.00000 -0.00589 -0.00672 2.04470 A60 2.15318 -0.01410 0.00000 0.01261 0.01206 2.16524 A61 2.02611 0.01315 0.00000 0.02190 0.02157 2.04768 A62 2.08737 -0.00566 0.00000 -0.00826 -0.00925 2.07812 A63 2.11236 -0.00774 0.00000 0.00787 0.00710 2.11946 A64 1.92151 0.01234 0.00000 -0.01208 -0.01226 1.90925 A65 1.95312 0.01181 0.00000 0.00499 0.00499 1.95811 A66 1.42995 -0.02801 0.00000 -0.00290 -0.00298 1.42698 D1 -2.68741 0.00049 0.00000 0.02360 0.02358 -2.66384 D2 -0.66135 0.00068 0.00000 0.02538 0.02536 -0.63598 D3 1.48764 0.00001 0.00000 0.03406 0.03393 1.52156 D4 -0.61610 -0.00094 0.00000 0.03146 0.03147 -0.58464 D5 1.40996 -0.00076 0.00000 0.03325 0.03325 1.44322 D6 -2.72424 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0.02450 0.02439 0.71151 D43 -0.43566 0.00112 0.00000 -0.01753 -0.01755 -0.45321 D44 1.58620 0.00185 0.00000 -0.02174 -0.02179 1.56441 D45 -2.59957 0.00335 0.00000 -0.02000 -0.01998 -2.61955 D46 -2.54299 -0.00058 0.00000 -0.01210 -0.01212 -2.55511 D47 -0.52113 0.00015 0.00000 -0.01632 -0.01636 -0.53749 D48 1.57629 0.00165 0.00000 -0.01457 -0.01455 1.56174 D49 1.71633 -0.00125 0.00000 -0.00765 -0.00771 1.70862 D50 -2.54499 -0.00052 0.00000 -0.01186 -0.01195 -2.55694 D51 -0.44758 0.00099 0.00000 -0.01012 -0.01014 -0.45771 D52 -2.46145 -0.00217 0.00000 -0.01996 -0.02016 -2.48161 D53 -0.41982 -0.00135 0.00000 -0.01425 -0.01442 -0.43424 D54 1.71470 -0.00248 0.00000 -0.02421 -0.02442 1.69028 D55 1.64871 0.00003 0.00000 -0.02131 -0.02139 1.62732 D56 -2.59285 0.00085 0.00000 -0.01559 -0.01565 -2.60850 D57 -0.45833 -0.00028 0.00000 -0.02556 -0.02565 -0.48398 D58 -0.36122 -0.00066 0.00000 -0.01705 -0.01710 -0.37832 D59 1.68041 0.00016 0.00000 -0.01134 -0.01136 1.66904 D60 -2.46826 -0.00097 0.00000 -0.02130 -0.02136 -2.48962 D61 1.36078 -0.00014 0.00000 0.02891 0.02875 1.38953 D62 -2.86701 -0.00075 0.00000 0.04060 0.04045 -2.82655 D63 -0.73694 -0.00099 0.00000 0.04233 0.04194 -0.69499 D64 -0.76078 0.00040 0.00000 0.02430 0.02429 -0.73648 D65 1.29462 -0.00021 0.00000 0.03598 0.03600 1.33061 D66 -2.85850 -0.00045 0.00000 0.03772 0.03749 -2.82101 D67 -2.78223 -0.00039 0.00000 0.01873 0.01869 -2.76354 D68 -0.72684 -0.00099 0.00000 0.03041 0.03039 -0.69644 D69 1.40323 -0.00124 0.00000 0.03215 0.03189 1.43512 D70 1.66712 0.00265 0.00000 -0.01973 -0.01993 1.64719 D71 -1.25006 -0.00411 0.00000 -0.03760 -0.03760 -1.28766 D72 -0.41617 0.00251 0.00000 -0.00499 -0.00519 -0.42136 D73 2.94984 -0.00425 0.00000 -0.02286 -0.02286 2.92698 D74 -2.50993 0.00330 0.00000 -0.01790 -0.01814 -2.52806 D75 0.85609 -0.00346 0.00000 -0.03577 -0.03581 0.82028 D76 -2.85106 -0.00478 0.00000 -0.04984 -0.04980 -2.90087 D77 0.31701 0.00087 0.00000 -0.03792 -0.03803 0.27899 D78 0.08765 0.00251 0.00000 -0.03490 -0.03495 0.05270 D79 -3.02746 0.00815 0.00000 -0.02298 -0.02318 -3.05063 D80 2.84924 0.00747 0.00000 0.04001 0.04025 2.88949 D81 -0.22724 -0.00038 0.00000 0.03963 0.03982 -0.18742 D82 -0.08825 -0.00001 0.00000 0.02475 0.02504 -0.06321 D83 3.11845 -0.00786 0.00000 0.02438 0.02462 -3.14012 D84 0.77075 0.01410 0.00000 0.02203 0.02174 0.79249 D85 -2.71016 0.01107 0.00000 0.07885 0.07839 -2.63177 D86 -2.39692 0.00860 0.00000 0.01047 0.01040 -2.38652 D87 0.40535 0.00556 0.00000 0.06729 0.06705 0.47240 D88 -0.79919 -0.01333 0.00000 -0.00406 -0.00392 -0.80312 D89 2.69583 -0.01112 0.00000 -0.06962 -0.06939 2.62645 D90 2.28047 -0.00596 0.00000 -0.00328 -0.00310 2.27737 D91 -0.50769 -0.00374 0.00000 -0.06884 -0.06857 -0.57626 D92 3.02316 -0.00474 0.00000 0.01224 0.01225 3.03541 D93 -1.33233 -0.00180 0.00000 0.01675 0.01679 -1.31554 D94 0.24277 -0.00487 0.00000 -0.04427 -0.04471 0.19807 D95 2.17046 -0.00193 0.00000 -0.03976 -0.04016 2.13030 D96 -3.04979 0.00596 0.00000 -0.03539 -0.03569 -3.08549 D97 1.34004 0.00338 0.00000 -0.02120 -0.02124 1.31880 D98 -0.26707 0.00425 0.00000 0.02774 0.02797 -0.23910 D99 -2.16043 0.00167 0.00000 0.04193 0.04242 -2.11800 Item Value Threshold Converged? Maximum Force 0.084967 0.000450 NO RMS Force 0.013668 0.000300 NO Maximum Displacement 0.171956 0.001800 NO RMS Displacement 0.037659 0.001200 NO Predicted change in Energy=-3.228209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:47:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975737 0.282319 0.830904 2 1 0 -3.255823 0.388370 1.913113 3 1 0 -3.699784 -0.435664 0.361003 4 6 0 -3.027040 1.640952 0.134081 5 1 0 -3.245857 1.461911 -0.951483 6 1 0 -3.882871 2.231394 0.556241 7 6 0 -1.721982 2.426209 0.244381 8 1 0 -1.253473 2.209325 1.241284 9 1 0 -1.963335 3.522164 0.231913 10 6 0 -0.714841 2.121923 -0.868945 11 1 0 -0.847344 2.879110 -1.685065 12 1 0 -0.946345 1.119583 -1.321298 13 6 0 0.746150 2.146521 -0.416644 14 1 0 1.050887 3.218644 -0.296084 15 1 0 0.833910 1.673331 0.598736 16 6 0 1.730711 1.478837 -1.382818 17 1 0 1.199505 0.700394 -1.993135 18 1 0 2.085926 2.260343 -2.105636 19 6 0 2.969344 0.851580 -0.742927 20 1 0 3.860060 1.020500 -1.404259 21 1 0 3.179380 1.359083 0.235133 22 6 0 2.839653 -0.649406 -0.498998 23 1 0 3.025572 -1.200858 -1.459235 24 1 0 3.605254 -0.993453 0.246782 25 6 0 1.449501 -0.865341 -0.028419 26 6 0 0.340093 -1.234710 -0.943246 27 6 0 0.983393 -0.489137 1.335734 28 6 0 -1.159289 -1.093942 -0.338743 29 1 0 0.501291 -1.607997 -1.933741 30 6 0 -0.626647 -0.457952 1.556319 31 1 0 1.627434 -0.191574 2.135874 32 6 0 -1.483945 0.252813 0.467087 33 1 0 -1.909503 -1.758594 -0.727672 34 1 0 -1.024271 -0.671165 2.531799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122886 0.000000 3 H 1.122742 1.812506 0.000000 4 C 1.527769 2.187752 2.194633 0.000000 5 H 2.154369 3.059167 2.351481 1.121778 0.000000 6 H 2.167308 2.372979 2.680455 1.122179 1.808625 7 C 2.551896 3.047970 3.480749 1.527080 2.163829 8 H 2.616860 2.788663 3.708814 2.166677 3.055561 9 H 3.446787 3.783864 4.323924 2.163330 2.699987 10 C 3.374208 4.147486 4.118726 2.565865 2.616958 11 H 4.195649 4.995142 4.828098 3.097322 2.880878 12 H 3.074315 4.041012 3.581948 2.592151 2.354083 13 C 4.345580 4.953246 5.199879 3.846539 4.085445 14 H 5.109384 5.607027 6.029478 4.393591 4.688034 15 H 4.062293 4.483818 5.005872 3.888945 4.369483 16 C 5.336935 6.076002 6.016352 4.996345 4.995254 17 H 5.057928 5.933472 5.552984 4.824250 4.628844 18 H 6.177076 6.941823 6.843040 5.616262 5.513390 19 C 6.176163 6.783938 6.881346 6.111373 6.248578 20 H 7.229730 7.876569 7.898595 7.084039 7.133997 21 H 6.276928 6.720843 7.110545 6.213640 6.534700 22 C 6.037840 6.637023 6.599206 6.329662 6.457231 23 H 6.592439 7.304402 7.009222 6.873766 6.832201 24 H 6.728910 7.194475 7.327192 7.137235 7.375796 25 C 4.651697 5.242271 5.181834 5.132965 5.321140 26 C 4.055085 4.870707 4.319738 4.557154 4.486744 27 C 4.065059 4.367417 4.783837 4.697321 5.188883 28 C 2.561572 3.415195 2.716079 3.345400 3.355831 29 H 4.827658 5.735824 4.928412 5.223091 4.942700 30 C 2.567577 2.784982 3.297490 3.491425 4.103073 31 H 4.807984 4.922616 5.620409 5.387899 6.001229 32 C 1.535798 2.291051 2.322756 2.102134 2.564877 33 H 2.780528 3.660024 2.477995 3.680818 3.493936 34 H 2.758695 2.546607 3.453431 3.886647 4.649593 6 7 8 9 10 6 H 0.000000 7 C 2.191952 0.000000 8 H 2.717261 1.122655 0.000000 9 H 2.335785 1.122285 1.801744 0.000000 10 C 3.475565 1.531802 2.179640 2.175156 0.000000 11 H 3.828500 2.166304 3.029368 2.309493 1.121133 12 H 3.658478 2.181796 2.801552 3.036302 1.123789 13 C 4.730914 2.570380 2.598299 3.107142 1.529600 14 H 5.103243 2.934085 2.948271 3.075133 2.156099 15 H 4.749870 2.687932 2.248850 3.373029 2.180356 16 C 5.986534 3.932731 4.040405 4.519792 2.580378 17 H 5.888449 4.064481 4.330755 4.787148 2.636146 18 H 6.535516 4.477751 4.728219 4.842813 3.064777 19 C 7.109471 5.046065 4.859295 5.693299 3.899086 20 H 8.078540 5.987757 5.878812 6.545786 4.735970 21 H 7.123161 5.016193 4.624439 5.579109 4.118965 22 C 7.389511 5.551624 5.287211 6.403509 4.522339 23 H 7.973022 6.212663 6.101833 7.075034 5.037857 24 H 8.158886 6.330366 5.903731 7.169393 5.441841 25 C 6.194012 4.578976 4.286231 5.564658 3.783464 26 C 5.665312 4.366341 4.378698 5.414299 3.519288 27 C 5.629336 4.124239 3.506306 5.098251 3.816051 28 C 4.390530 3.612218 3.662912 4.720230 3.289443 29 H 6.337335 5.095290 5.266111 6.089581 4.065104 30 C 4.340015 3.352510 2.757993 4.402512 3.541954 31 H 6.223301 4.652862 3.855416 5.505501 4.457293 32 C 3.110880 2.197705 2.116704 3.312669 2.422824 33 H 4.632777 4.300305 4.477895 5.367504 4.062706 34 H 4.527613 3.913158 3.164678 4.873944 4.411593 11 12 13 14 15 11 H 0.000000 12 H 1.799462 0.000000 13 C 2.164440 2.176589 0.000000 14 H 2.376517 3.073444 1.121092 0.000000 15 H 3.081601 2.676280 1.123658 1.798826 0.000000 16 C 2.949319 2.701754 1.532532 2.161036 2.183720 17 H 3.005212 2.287304 2.186810 3.040337 2.792501 18 H 3.027181 3.333345 2.158853 2.294368 3.037392 19 C 4.423303 3.967236 2.593438 3.079470 2.652435 20 H 5.068820 4.808142 3.455394 3.735150 3.687243 21 H 4.712977 4.416044 2.639220 2.875872 2.394199 22 C 5.239382 4.259023 3.493815 4.266458 3.259314 23 H 5.629974 4.602129 4.181830 4.978383 4.159277 24 H 6.209219 5.257456 4.298144 4.955931 3.862118 25 C 4.694771 3.369203 3.117167 4.112112 2.686471 26 C 4.345551 2.709343 3.446000 4.555920 3.328403 27 C 4.880769 3.656732 3.173926 4.051546 2.289493 28 C 4.206546 2.431142 3.759969 4.846142 3.536878 29 H 4.691991 3.148083 4.056839 5.126445 4.158267 30 C 4.657387 3.297196 3.544070 4.445546 2.755460 31 H 5.491193 4.505053 3.571932 4.228051 2.543687 32 C 3.454628 2.058792 3.056213 3.975419 2.721701 33 H 4.853151 3.092566 4.732774 5.807157 4.589529 34 H 5.515224 4.249613 4.446017 5.237731 3.561774 16 17 18 19 20 16 C 0.000000 17 H 1.122783 0.000000 18 H 1.122228 1.797731 0.000000 19 C 1.528765 2.172144 2.149887 0.000000 20 H 2.178224 2.743683 2.275235 1.122172 0.000000 21 H 2.175028 3.052697 2.736258 1.121729 1.807089 22 C 2.557403 2.597016 3.408229 1.526198 2.156227 23 H 2.977124 2.689671 3.644266 2.174572 2.373568 24 H 3.504529 3.697834 4.292949 2.188162 2.616652 25 C 2.721883 2.524705 3.806542 2.401721 3.355612 26 C 3.080646 2.363363 4.076086 3.362395 4.205791 27 C 3.438304 3.541619 4.540732 3.172122 4.249916 28 C 4.007666 3.394197 4.990447 4.581925 5.549781 29 H 3.368016 2.412406 4.183858 3.682234 4.297753 30 C 4.236368 4.156348 5.306326 4.464590 5.575069 31 H 3.896425 4.245874 4.920622 3.343110 4.357326 32 C 3.906315 3.667960 4.836637 4.653434 5.713990 33 H 4.915418 4.161004 5.832160 5.533208 6.439643 34 H 5.247539 5.225073 6.306573 5.384380 6.496998 21 22 23 24 25 21 H 0.000000 22 C 2.165269 0.000000 23 H 3.073733 1.122817 0.000000 24 H 2.390801 1.122810 1.813709 0.000000 25 C 2.830195 1.483440 2.154949 2.177021 0.000000 26 C 4.022175 2.605328 2.734810 3.483626 1.484630 27 C 3.074020 2.614887 3.533963 2.883454 1.489866 28 C 5.017043 4.026764 4.333589 4.801438 2.637109 29 H 4.547498 2.906083 2.600560 3.842776 2.254083 30 C 4.419615 4.034380 4.794182 4.462134 2.643436 31 H 2.902738 2.936262 3.987261 2.850167 2.273716 32 C 4.798358 4.521153 5.114648 5.244203 3.178191 33 H 6.045133 4.882322 5.020081 5.652216 3.545386 34 H 5.202621 4.910816 5.710530 5.172782 3.565385 26 27 28 29 30 26 C 0.000000 27 C 2.482633 0.000000 28 C 1.622771 2.785812 0.000000 29 H 1.070705 3.489088 2.359195 0.000000 30 C 2.790298 1.625380 2.068683 3.843874 0.000000 31 H 3.496621 1.069372 3.834556 4.453787 2.342589 32 C 2.743880 2.718969 1.602658 3.628740 1.557746 33 H 2.319829 3.773329 1.075104 2.699854 2.924723 34 H 3.775581 2.344018 2.904648 4.811033 1.074768 31 32 33 34 31 H 0.000000 32 C 3.558512 0.000000 33 H 4.813042 2.377879 0.000000 34 H 2.723656 2.308262 3.548280 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): 1.1794779 0.5865195 0.4685188 Leave Link 202 at Fri May 8 11:47:13 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 11:47:13 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= 439.581467493 ECS= 5.164703715 EG= 0.664179785 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 445.410350992 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 521.4183802353 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:47:13 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 11:47:14 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 11:47:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:47:14 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= 0.343650292256712 DIIS: error= 3.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.343650292256712 IErMin= 1 ErrMin= 3.16D-03 ErrMax= 3.16D-03 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.16D-04 MaxDP=7.82D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.339990515245972 Delta-E= -0.003659777011 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.339990515245972 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: -0.509D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.502D+00 0.150D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.43D-04 MaxDP=5.55D-03 DE=-3.66D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.339194329216298 Delta-E= -0.000796186030 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.339194329216298 IErMin= 3 ErrMin= 2.89D-04 ErrMax= 2.89D-04 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.153D+00-0.577D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.153D+00-0.575D+00 0.142D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=1.62D-03 DE=-7.96D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.339147353509816 Delta-E= -0.000046975706 Rises=F Damp=F DIIS: error= 7.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.339147353509816 IErMin= 4 ErrMin= 7.58D-05 ErrMax= 7.58D-05 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 6.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.340D-01-0.285D+00 0.125D+01 Coeff: -0.357D-02 0.340D-01-0.285D+00 0.125D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.07D-05 MaxDP=6.73D-04 DE=-4.70D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.339141578247904 Delta-E= -0.000005775262 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.339141578247904 IErMin= 5 ErrMin= 4.21D-05 ErrMax= 4.21D-05 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 5.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-01 0.856D-01-0.109D+00-0.660D+00 0.171D+01 Coeff: -0.253D-01 0.856D-01-0.109D+00-0.660D+00 0.171D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=6.57D-04 DE=-5.78D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.339138908227142 Delta-E= -0.000002670021 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.339138908227142 IErMin= 6 ErrMin= 2.55D-05 ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-01-0.626D-01 0.125D+00 0.180D+00-0.999D+00 0.174D+01 Coeff: 0.173D-01-0.626D-01 0.125D+00 0.180D+00-0.999D+00 0.174D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=4.65D-04 DE=-2.67D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.339137822143471 Delta-E= -0.000001086084 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.339137822143471 IErMin= 7 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-02 0.140D-01-0.291D-01-0.316D-01 0.262D+00-0.950D+00 Coeff-Com: 0.174D+01 Coeff: -0.374D-02 0.140D-01-0.291D-01-0.316D-01 0.262D+00-0.950D+00 Coeff: 0.174D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=4.59D-04 DE=-1.09D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.339137105185046 Delta-E= -0.000000716958 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.339137105185046 IErMin= 8 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-02 0.833D-02-0.938D-02-0.813D-01 0.239D+00-0.372D+00 Coeff-Com: -0.492D+00 0.171D+01 Coeff: -0.249D-02 0.833D-02-0.938D-02-0.813D-01 0.239D+00-0.372D+00 Coeff: -0.492D+00 0.171D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=5.30D-04 DE=-7.17D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.339136478532510 Delta-E= -0.000000626653 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.339136478532510 IErMin= 9 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-03 0.239D-02 0.131D-02-0.530D-01 0.122D+00-0.112D+00 Coeff-Com: -0.223D+00-0.200D+00 0.146D+01 Coeff: -0.872D-03 0.239D-02 0.131D-02-0.530D-01 0.122D+00-0.112D+00 Coeff: -0.223D+00-0.200D+00 0.146D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=4.71D-04 DE=-6.27D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.339136065661478 Delta-E= -0.000000412871 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.339136065661478 IErMin=10 ErrMin= 9.84D-06 ErrMax= 9.84D-06 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-03 0.131D-02 0.745D-03-0.382D-01 0.887D-01-0.802D-01 Coeff-Com: 0.912D-01-0.521D+00-0.399D-01 0.150D+01 Coeff: -0.490D-03 0.131D-02 0.745D-03-0.382D-01 0.887D-01-0.802D-01 Coeff: 0.912D-01-0.521D+00-0.399D-01 0.150D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=5.09D-04 DE=-4.13D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.339135771710744 Delta-E= -0.000000293951 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.339135771710744 IErMin=11 ErrMin= 5.68D-06 ErrMax= 5.68D-06 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 7.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-03 0.727D-03 0.403D-02-0.467D-01 0.911D-01-0.980D-01 Coeff-Com: 0.106D+00-0.559D-02-0.502D+00 0.323D+00 0.113D+01 Coeff: -0.382D-03 0.727D-03 0.403D-02-0.467D-01 0.911D-01-0.980D-01 Coeff: 0.106D+00-0.559D-02-0.502D+00 0.323D+00 0.113D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.72D-04 DE=-2.94D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.339135666376706 Delta-E= -0.000000105334 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.339135666376706 IErMin=12 ErrMin= 3.83D-06 ErrMax= 3.83D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 5.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.126D-02 0.328D-02-0.216D-02-0.333D-02 0.216D-02 Coeff-Com: 0.301D-01-0.389D-01-0.572D-02-0.410D+00 0.364D-01 0.139D+01 Coeff: 0.340D-03-0.126D-02 0.328D-02-0.216D-02-0.333D-02 0.216D-02 Coeff: 0.301D-01-0.389D-01-0.572D-02-0.410D+00 0.364D-01 0.139D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=3.28D-04 DE=-1.05D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.339135610931294 Delta-E= -0.000000055445 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.339135610931294 IErMin=13 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.912D-03 0.244D-02-0.590D-02 0.963D-02-0.237D-01 Coeff-Com: 0.503D-01 0.671D-02-0.542D-01-0.148D+00-0.210D+00 0.747D+00 Coeff-Com: 0.626D+00 Coeff: 0.258D-03-0.912D-03 0.244D-02-0.590D-02 0.963D-02-0.237D-01 Coeff: 0.503D-01 0.671D-02-0.542D-01-0.148D+00-0.210D+00 0.747D+00 Coeff: 0.626D+00 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=4.42D-05 DE=-5.54D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.339135604150442 Delta-E= -0.000000006781 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.339135604150442 IErMin=14 ErrMin= 8.93D-07 ErrMax= 8.93D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-04-0.298D-03 0.748D-03-0.150D-03-0.266D-02 0.983D-02 Coeff-Com: -0.237D-01 0.194D-02 0.228D-01 0.490D-01 0.108D-01-0.315D+00 Coeff-Com: -0.990D-01 0.135D+01 Coeff: 0.774D-04-0.298D-03 0.748D-03-0.150D-03-0.266D-02 0.983D-02 Coeff: -0.237D-01 0.194D-02 0.228D-01 0.490D-01 0.108D-01-0.315D+00 Coeff: -0.990D-01 0.135D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=5.58D-05 DE=-6.78D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.339135602354645 Delta-E= -0.000000001796 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.339135602354645 IErMin=15 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.831D-04 0.224D-03-0.349D-03 0.579D-03-0.237D-02 Coeff-Com: 0.296D-02-0.135D-02 0.300D-02 0.107D-01 0.299D-02-0.829D-01 Coeff-Com: -0.819D-01 0.339D+00 0.810D+00 Coeff: 0.221D-04-0.831D-04 0.224D-03-0.349D-03 0.579D-03-0.237D-02 Coeff: 0.296D-02-0.135D-02 0.300D-02 0.107D-01 0.299D-02-0.829D-01 Coeff: -0.819D-01 0.339D+00 0.810D+00 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=5.45D-06 DE=-1.80D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.339135602221973 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.339135602221973 IErMin=16 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-05 0.207D-05 0.940D-04-0.110D-02 0.207D-02-0.202D-02 Coeff-Com: 0.196D-02 0.220D-02-0.303D-02-0.467D-02-0.494D-02 0.399D-01 Coeff-Com: 0.331D-01-0.256D+00-0.222D+00 0.141D+01 Coeff: -0.214D-05 0.207D-05 0.940D-04-0.110D-02 0.207D-02-0.202D-02 Coeff: 0.196D-02 0.220D-02-0.303D-02-0.467D-02-0.494D-02 0.399D-01 Coeff: 0.331D-01-0.256D+00-0.222D+00 0.141D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=2.98D-06 DE=-1.33D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.339135602194801 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 7.60D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.339135602194801 IErMin=17 ErrMin= 7.60D-08 ErrMax= 7.60D-08 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 3.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.640D-04 0.139D-03 0.756D-04-0.551D-03 0.763D-03 Coeff-Com: -0.211D-03-0.971D-03 0.935D-03 0.125D-02 0.183D-02-0.101D-01 Coeff-Com: -0.102D-01 0.709D-01 0.641D-01-0.565D+00 0.145D+01 Coeff: 0.175D-04-0.640D-04 0.139D-03 0.756D-04-0.551D-03 0.763D-03 Coeff: -0.211D-03-0.971D-03 0.935D-03 0.125D-02 0.183D-02-0.101D-01 Coeff: -0.102D-01 0.709D-01 0.641D-01-0.565D+00 0.145D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=7.57D-07 DE=-2.72D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.339135602190254 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.339135602190254 IErMin=18 ErrMin= 3.39D-08 ErrMax= 3.39D-08 EMaxC= 1.00D-01 BMatC= 4.79D-14 BMatP= 3.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-05 0.620D-05-0.438D-07-0.132D-03 0.300D-03-0.296D-03 Coeff-Com: -0.735D-06 0.173D-03-0.728D-04-0.262D-03-0.365D-03 0.124D-02 Coeff-Com: 0.136D-02-0.830D-02-0.681D-02 0.909D-01-0.573D+00 0.150D+01 Coeff: -0.189D-05 0.620D-05-0.438D-07-0.132D-03 0.300D-03-0.296D-03 Coeff: -0.735D-06 0.173D-03-0.728D-04-0.262D-03-0.365D-03 0.124D-02 Coeff: 0.136D-02-0.830D-02-0.681D-02 0.909D-01-0.573D+00 0.150D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=3.10D-07 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.339135602190822 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= 0.339135602190254 IErMin=19 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 7.04D-15 BMatP= 4.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.37D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.42D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.42D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.44D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.877D-05-0.477D-05 0.348D-04-0.108D-03 0.808D-04 0.742D-04 Coeff-Com: 0.176D-03-0.469D-03-0.622D-03 0.349D-02 0.281D-02-0.301D-01 Coeff-Com: 0.217D+00-0.899D+00 0.171D+01 Coeff: 0.877D-05-0.477D-05 0.348D-04-0.108D-03 0.808D-04 0.742D-04 Coeff: 0.176D-03-0.469D-03-0.622D-03 0.349D-02 0.281D-02-0.301D-01 Coeff: 0.217D+00-0.899D+00 0.171D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.43D-09 MaxDP=1.38D-07 DE= 5.68D-13 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=8.43D-09 MaxDP=1.38D-07 DE= 5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.339135602191 A.U. after 20 cycles Convg = 0.8434D-08 -V/T = 1.0027 KE=-1.236473170620D+02 PE=-8.684882428506D+02 EE= 4.710563152795D+02 Leave Link 502 at Fri May 8 11:47:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:47:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:47:14 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.5009558333 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:47:14 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 3.346D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:47:15 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 11:47:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.767568840998 Leave Link 401 at Fri May 8 11:47:16 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 11:47:18 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000224 CU -0.000423 UV -0.000260 TOTAL -230.491416 ITN= 1 MaxIt= 64 E= -230.4905089483 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4914073972 DE=-8.98D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4914802333 DE=-7.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4914478921 DE= 3.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4914199498 DE= 2.79D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4913989487 DE= 2.10D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4913858058 DE= 1.31D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4913774682 DE= 8.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4913723663 DE= 5.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4913692161 DE= 3.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4913672829 DE= 1.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4913660873 DE= 1.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4913653456 DE= 7.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4913648820 DE= 4.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4913645902 DE= 2.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4913644051 DE= 1.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4913642867 DE= 1.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4913642102 DE= 7.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4913641605 DE= 4.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4913641278 DE= 3.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4913641061 DE= 2.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4913640917 DE= 1.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.4913640819 DE= 9.77D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5058749853 ( 4) 0.8032562 ( 20) 0.2439956 ( 6)-0.2404121 ( 1)-0.2026082 ( 47)-0.1703882 ( 22) 0.1265811 ( 37) 0.1257930 ( 5)-0.1202424 ( 24) 0.1053665 ( 7)-0.1003459 ( 137)-0.1003180 ( 58) 0.0933603 ( 113) 0.0812259 ( 71)-0.0765658 ( 21)-0.0725487 ( 106) 0.0703428 ( 70)-0.0649549 ( 3) 0.0563892 ( 32)-0.0562500 ( 13) 0.0562060 ( 2)-0.0541826 ( 19)-0.0485588 ( 45) 0.0473136 ( 31) 0.0467278 ( 76) 0.0447410 ( 9) 0.0414807 ( 66) 0.0412678 ( 166)-0.0399430 ( 64)-0.0368060 ( 26) 0.0360819 ( 125)-0.0350467 ( 107)-0.0337975 ( 39)-0.0330292 ( 99)-0.0328151 ( 154)-0.0320531 ( 149) 0.0316870 ( 108)-0.0314482 ( 72)-0.0298541 ( 52)-0.0276331 ( 173)-0.0273361 ( 63) 0.0264830 ( 109)-0.0257568 ( 28) 0.0247150 ( 132) 0.0234975 ( 103) 0.0234662 ( 101) 0.0231428 ( 168)-0.0230926 ( 68) 0.0229400 ( 150) 0.0218330 ( 124) 0.0197649 ( ( 2) EIGENVALUE -230.4913640752 ( 1) 0.7431664 ( 3)-0.2498328 ( 13)-0.2487590 ( 2) 0.2281244 ( 9)-0.2195708 ( 4) 0.2055110 ( 31)-0.2039211 ( 64) 0.1458519 ( 36) 0.0920621 ( 17) 0.0833666 ( 101)-0.0829703 ( 23) 0.0779682 ( 30)-0.0772961 ( 67) 0.0692330 ( 6)-0.0680010 ( 41) 0.0678547 ( 78)-0.0608483 ( 43)-0.0585285 ( 48)-0.0582560 ( 69)-0.0576094 ( 105)-0.0557254 ( 20) 0.0548708 ( 33) 0.0524738 ( 73) 0.0524445 ( 57)-0.0434230 ( 84) 0.0425021 ( 62)-0.0422960 ( 88) 0.0422188 ( 160) 0.0420937 ( 85) 0.0402024 ( 42)-0.0380933 ( 171) 0.0374342 ( 47)-0.0363737 ( 152) 0.0359278 ( 142)-0.0346596 ( 37) 0.0337009 ( 22) 0.0335546 ( 38)-0.0335145 ( 135) 0.0326974 ( 50)-0.0326191 ( 126)-0.0289000 ( 60)-0.0279628 ( 53)-0.0278865 ( 55)-0.0262749 ( 120)-0.0261812 ( 93) 0.0261336 ( 46) 0.0256921 ( 24) 0.0254523 ( 137)-0.0254490 ( 51)-0.0246180 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189172D+01 2 -0.691066D-02 0.162765D+01 3 -0.100624D-02 0.963654D-01 0.166166D+01 4 0.606991D-01 -0.401626D+00 0.353032D+00 0.395153D+00 5 0.258816D-01 0.382294D+00 -0.159001D+00 -0.991036D-01 0.309115D+00 6 -0.274429D-02 -0.521975D-01 -0.759328D-01 0.329675D-01 -0.213777D-02 6 6 0.114705D+00 Density Matrix for State 1 1 2 3 4 5 1 0.188079D+01 2 0.691067D-02 0.100267D+01 3 0.100625D-02 -0.963653D-01 0.177724D+01 4 -0.606992D-01 0.401626D+00 -0.353032D+00 0.987832D+00 5 -0.258817D-01 -0.382294D+00 0.159001D+00 0.991036D-01 0.220710D+00 6 0.274427D-02 0.521974D-01 0.759328D-01 -0.329676D-01 0.213775D-02 6 6 0.130759D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.188625D+01 2 0.586114D-08 0.131516D+01 3 0.232324D-08 0.143432D-07 0.171945D+01 4 -0.207946D-07 0.431841D-07 0.175917D-07 0.691492D+00 5 -0.112952D-07 -0.572297D-07 -0.305060D-07 0.133340D-07 0.264912D+00 6 -0.761795D-08 -0.109833D-07 0.330022D-07 -0.315496D-07 -0.681536D-08 6 6 0.122732D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:49:56 2009, MaxMem= 157286400 cpu: 158.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:49:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:49:57 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0145109 Derivative Coupling 0.0006702688 0.0014632592 0.0032379413 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003477766 0.0002754005 0.0008994460 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0080468811 0.0138962960 0.0324409922 -0.0419691867 -0.0041276453 -0.0075072760 0.0202290078 -0.0098640424 -0.0243884655 0.0322024019 -0.0215003774 -0.0469148660 0.0011850293 -0.0070445970 0.0026818930 -0.0336270426 0.0250144620 -0.0016292146 -0.0015602396 0.0034649949 -0.0003194684 0.0134138877 -0.0101810072 0.0408682501 -0.0018338034 0.0059372459 -0.0038894526 0.0028950192 0.0026660109 0.0045202206 Unscaled Gradient Difference 0.0012907443 -0.0013188448 0.0037555028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001198346 0.0007447875 0.0009421051 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0136861059 -0.0018072590 0.0330417169 -0.0137959446 -0.0001942870 -0.0165567238 0.0467428636 -0.0036049363 -0.0288932483 0.0298734446 -0.0244186514 0.0623420897 0.0023148809 0.0028627779 -0.0012145591 -0.0836857394 -0.0457354749 -0.0739059121 -0.0001231158 0.0134080861 -0.0043742166 0.0041254304 0.0877555116 0.0118738949 0.0023779396 -0.0068148741 0.0198615315 -0.0026867749 -0.0208768357 -0.0068721811 Gradient of iOther State -0.0203089081 -0.0119765307 0.0039635876 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007200428 0.0056770192 -0.0029127136 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0801809016 -0.0145570747 -0.0384571243 0.0305181035 -0.0216669953 -0.0673329865 0.0380503448 0.0193786838 0.0676630822 -0.0880432489 -0.0478099094 0.0034389968 0.0007923100 0.0034346656 0.0003180726 -0.0255289990 -0.0286005713 0.0705819479 -0.0018160564 -0.0016531202 -0.0007317878 -0.0166518213 0.0969146938 -0.0296340481 0.0037862216 -0.0030861691 -0.0071307148 -0.0002588050 0.0039453084 0.0002336881 Gradient of iVec State. -0.0190181638 -0.0132953755 0.0077190904 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008398774 0.0064218066 -0.0019706084 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0938670075 -0.0163643336 -0.0054154074 0.0167221589 -0.0218612823 -0.0838897104 0.0847932083 0.0157737475 0.0387698339 -0.0581698043 -0.0722285608 0.0657810864 0.0031071909 0.0062974435 -0.0008964865 -0.1092147385 -0.0743360462 -0.0033239642 -0.0019391721 0.0117549659 -0.0051060043 -0.0125263908 0.1846702054 -0.0177601532 0.0061641612 -0.0099010432 0.0127308166 -0.0029455800 -0.0169315273 -0.0066384930 The angle between DerCp and UGrDif has cos= 0.169 and it is: 1.401 rad or : 80.29 degrees. The length**2 of DerCp is:0.0118 and GrDif is:0.0337 But the length of DerCp is:0.1088 and GrDif is:0.1837 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1088) and UGrDif(L=0.1837) is 80.29 degs Angle of Force (L=0.3038) and UGrDif(L=0.1837) is 45.79 degs Angle of Force (L=0.3038) and DerCp (L=0.1088) is 96.23 degs Projected Gradient of iVec State. -0.0201550251 -0.0107380285 0.0052480329 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004679297 0.0056934577 -0.0025338552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0824232236 -0.0051336746 -0.0245879181 0.0062588190 -0.0243065311 -0.0685983728 0.0409954474 0.0137560954 0.0581208458 -0.0736377932 -0.0564519130 -0.0406459875 0.0010572049 -0.0017671608 0.0023256253 -0.0291190185 -0.0023686481 0.0856486099 -0.0028029558 -0.0023272065 0.0000150316 -0.0088362949 0.0711525820 -0.0056707299 0.0020758794 0.0022584512 -0.0139913856 0.0022084428 0.0102325765 0.0046701035 Projected Ivec Gradient: RMS= 0.02043 MAX= 0.08565 Leave Link 1003 at Fri May 8 11:50:56 2009, MaxMem= 157286400 cpu: 59.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.184670205 RMS 0.030083625 Leave Link 716 at Fri May 8 11:50:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 11:50:57 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.396813280 ECS= 1.765326325 EG= 0.246490354 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.408629959 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 115.6930517939 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:50:59 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 11:50:59 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 11:51:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:51:03 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= 0.344967815888680 DIIS: error= 2.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.344967815888680 IErMin= 1 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.23D-03 MaxDP=7.78D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.343773451268845 Delta-E= -0.001194364620 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.343773451268845 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 5.20D-05 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.620D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.613D+00 0.161D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.79D-04 MaxDP=5.87D-03 DE=-1.19D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.343428154202769 Delta-E= -0.000345297066 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.343428154202769 IErMin= 3 ErrMin= 2.32D-04 ErrMax= 2.32D-04 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 5.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: 0.286D+00-0.879D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.285D+00-0.877D+00 0.159D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.15D-04 MaxDP=1.69D-03 DE=-3.45D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.343401938496413 Delta-E= -0.000026215706 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.343401938496413 IErMin= 4 ErrMin= 5.76D-05 ErrMax= 5.76D-05 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D+00 0.382D+00-0.865D+00 0.160D+01 Coeff: -0.119D+00 0.382D+00-0.865D+00 0.160D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=7.02D-04 DE=-2.62D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.343398039705946 Delta-E= -0.000003898790 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.343398039705946 IErMin= 5 ErrMin= 3.59D-05 ErrMax= 3.59D-05 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 2.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.417D-01 0.154D+00-0.740D+00 0.162D+01 Coeff: 0.113D-01-0.417D-01 0.154D+00-0.740D+00 0.162D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.21D-05 MaxDP=5.73D-04 DE=-3.90D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.343396280379537 Delta-E= -0.000001759326 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.343396280379537 IErMin= 6 ErrMin= 3.23D-05 ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 7.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01-0.670D-01 0.674D-01 0.500D+00-0.212D+01 0.260D+01 Coeff: 0.232D-01-0.670D-01 0.674D-01 0.500D+00-0.212D+01 0.260D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=8.89D-04 DE=-1.76D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.343394544925758 Delta-E= -0.000001735454 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.343394544925758 IErMin= 7 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 4.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.528D-01-0.634D-01-0.287D+00 0.147D+01-0.255D+01 Coeff-Com: 0.240D+01 Coeff: -0.177D-01 0.528D-01-0.634D-01-0.287D+00 0.147D+01-0.255D+01 Coeff: 0.240D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=8.97D-04 DE=-1.74D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.343393284835017 Delta-E= -0.000001260091 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.343393284835017 IErMin= 8 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.112D-01 0.258D-01-0.287D-01-0.136D+00 0.552D+00 Coeff-Com: -0.201D+01 0.261D+01 Coeff: 0.295D-02-0.112D-01 0.258D-01-0.287D-01-0.136D+00 0.552D+00 Coeff: -0.201D+01 0.261D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=1.23D-03 DE=-1.26D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.343392266909646 Delta-E= -0.000001017925 Rises=F Damp=F DIIS: error= 8.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.343392266909646 IErMin= 9 ErrMin= 8.24D-06 ErrMax= 8.24D-06 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02-0.619D-02 0.158D-01-0.472D-01 0.117D+00-0.840D-01 Coeff-Com: 0.823D-01-0.528D+00 0.145D+01 Coeff: 0.188D-02-0.619D-02 0.158D-01-0.472D-01 0.117D+00-0.840D-01 Coeff: 0.823D-01-0.528D+00 0.145D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=6.45D-05 MaxDP=4.81D-04 DE=-1.02D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.343392086093871 Delta-E= -0.000000180816 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.343392086093871 IErMin=10 ErrMin= 4.42D-06 ErrMax= 4.42D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.629D-02 0.729D-02 0.288D-01-0.154D+00 0.258D+00 Coeff-Com: -0.253D+00 0.105D+00-0.518D+00 0.153D+01 Coeff: 0.220D-02-0.629D-02 0.729D-02 0.288D-01-0.154D+00 0.258D+00 Coeff: -0.253D+00 0.105D+00-0.518D+00 0.153D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=3.15D-04 DE=-1.81D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.343392040344028 Delta-E= -0.000000045750 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.343392040344028 IErMin=11 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-03 0.148D-02-0.867D-03-0.120D-01 0.519D-01-0.923D-01 Coeff-Com: 0.143D+00-0.108D+00 0.655D-01-0.416D+00 0.137D+01 Coeff: -0.599D-03 0.148D-02-0.867D-03-0.120D-01 0.519D-01-0.923D-01 Coeff: 0.143D+00-0.108D+00 0.655D-01-0.416D+00 0.137D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=6.59D-05 DE=-4.57D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.343392037515955 Delta-E= -0.000000002828 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.343392037515955 IErMin=12 ErrMin= 4.47D-07 ErrMax= 4.47D-07 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.592D-03 0.335D-03 0.696D-02-0.292D-01 0.471D-01 Coeff-Com: -0.649D-01 0.583D-01-0.203D-01 0.593D-01-0.503D+00 0.145D+01 Coeff: 0.225D-03-0.592D-03 0.335D-03 0.696D-02-0.292D-01 0.471D-01 Coeff: -0.649D-01 0.583D-01-0.203D-01 0.593D-01-0.503D+00 0.145D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.38D-05 DE=-2.83D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.343392037254645 Delta-E= -0.000000000261 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.343392037254645 IErMin=13 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.597D-03-0.111D-02 0.630D-03 0.465D-02-0.130D-01 Coeff-Com: 0.301D-01-0.305D-01 0.101D-01-0.322D-01 0.233D+00-0.836D+00 Coeff-Com: 0.163D+01 Coeff: -0.199D-03 0.597D-03-0.111D-02 0.630D-03 0.465D-02-0.130D-01 Coeff: 0.301D-01-0.305D-01 0.101D-01-0.322D-01 0.233D+00-0.836D+00 Coeff: 0.163D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=3.26D-06 DE=-2.61D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.343392037224049 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 6.41D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.343392037224049 IErMin=14 ErrMin= 6.41D-08 ErrMax= 6.41D-08 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-04-0.179D-03 0.266D-03 0.514D-03-0.402D-02 0.785D-02 Coeff-Com: -0.151D-01 0.144D-01-0.423D-02 0.134D-01-0.109D+00 0.415D+00 Coeff-Com: -0.105D+01 0.173D+01 Coeff: 0.616D-04-0.179D-03 0.266D-03 0.514D-03-0.402D-02 0.785D-02 Coeff: -0.151D-01 0.144D-01-0.423D-02 0.134D-01-0.109D+00 0.415D+00 Coeff: -0.105D+01 0.173D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.50D-06 DE=-3.06D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.343392037220539 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.343392037220539 IErMin=15 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 2.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-04 0.155D-03-0.320D-03 0.486D-03 0.178D-03-0.167D-02 Coeff-Com: 0.540D-02-0.562D-02 0.165D-02-0.513D-02 0.431D-01-0.165D+00 Coeff-Com: 0.448D+00-0.950D+00 0.163D+01 Coeff: -0.503D-04 0.155D-03-0.320D-03 0.486D-03 0.178D-03-0.167D-02 Coeff: 0.540D-02-0.562D-02 0.165D-02-0.513D-02 0.431D-01-0.165D+00 Coeff: 0.448D+00-0.950D+00 0.163D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=3.73D-07 DE=-3.51D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.343392037220099 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.25D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.343392037220099 IErMin=16 ErrMin= 7.25D-09 ErrMax= 7.25D-09 EMaxC= 1.00D-01 BMatC= 2.36D-15 BMatP= 2.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.32D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.161D-05 0.221D-04-0.190D-03 0.536D-03-0.650D-03 0.222D-03 Coeff-Com: 0.475D-04 0.645D-04-0.197D-03-0.953D-03 0.580D-02-0.275D-01 Coeff-Com: 0.116D+00-0.527D+00 0.143D+01 Coeff: -0.161D-05 0.221D-04-0.190D-03 0.536D-03-0.650D-03 0.222D-03 Coeff: 0.475D-04 0.645D-04-0.197D-03-0.953D-03 0.580D-02-0.275D-01 Coeff: 0.116D+00-0.527D+00 0.143D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.08D-07 DE=-4.41D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.343392037219999 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.69D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.343392037219999 IErMin=16 ErrMin= 2.69D-09 ErrMax= 2.69D-09 EMaxC= 1.00D-01 BMatC= 3.18D-16 BMatP= 2.36D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.15D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.528D-05 0.683D-04-0.249D-03 0.376D-03-0.478D-03 0.418D-03 Coeff-Com: -0.141D-03 0.390D-03-0.260D-02 0.953D-02-0.220D-01 0.267D-01 Coeff-Com: 0.731D-01-0.660D+00 0.157D+01 Coeff: -0.528D-05 0.683D-04-0.249D-03 0.376D-03-0.478D-03 0.418D-03 Coeff: -0.141D-03 0.390D-03-0.260D-02 0.953D-02-0.220D-01 0.267D-01 Coeff: 0.731D-01-0.660D+00 0.157D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=3.13D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=4.51D-09 MaxDP=3.13D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.343392037220 A.U. after 18 cycles Convg = 0.4513D-08 -V/T = 1.0070 KE=-4.896888620315D+01 PE=-1.622160587081D+02 EE= 9.583528515456D+01 Leave Link 502 at Fri May 8 11:51:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:51:04 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.343392037220 ONIOM: gridpoint 2 method: high system: model energy: -230.491364075236 ONIOM: gridpoint 3 method: low system: real energy: 0.339135602191 ONIOM: extrapolated energy = -230.495620510265 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1092) and UGrDif(L=0.1836) is 79.99 degs Angle of Force (L=0.3011) and UGrDif(L=0.1836) is 45.92 degs Angle of Force (L=0.3011) and DerCp (L=0.1092) is 96.04 degs Conical Intersection: SCoef= 0.15806304 EDif= -0.01451091 (' Scaled Projected Gradient of iVec State. ') -0.0144353399 -0.0079414215 0.0042425784 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003550567 0.0042111553 -0.0017233600 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0845460196 -0.0039251951 -0.0198799812 0.0042078920 -0.0243118677 -0.0713450851 0.0487563808 0.0132128382 0.0534026913 -0.0688060926 -0.0604334653 -0.0298030550 0.0014403354 -0.0012366893 0.0021026110 -0.0430309909 -0.0102606461 0.0731755668 -0.0028133640 -0.0000854361 -0.0007217165 -0.0137348732 0.0830145525 -0.0023188768 0.0024897608 0.0010677801 -0.0106105596 0.0017353287 0.0066883949 0.0034791868 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:51:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014435340 0.007941421 -0.004242578 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000355057 -0.004211155 0.001723360 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.084546020 0.003925195 0.019879981 26 6 -0.004207892 0.024311868 0.071345085 27 6 -0.048756381 -0.013212838 -0.053402691 28 6 0.068806093 0.060433465 0.029803055 29 1 -0.001440335 0.001236689 -0.002102611 30 6 0.043030991 0.010260646 -0.073175567 31 1 0.002813364 0.000085436 0.000721717 32 6 0.013734873 -0.083014553 0.002318877 33 1 -0.002489761 -0.001067780 0.010610560 34 1 -0.001735329 -0.006688395 -0.003479187 ------------------------------------------------------------------- Cartesian Forces: Max 0.084546020 RMS 0.020493764 Leave Link 716 at Fri May 8 11:51:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082767372 RMS 0.013237195 Search for a local minimum. Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.00448 0.00455 0.00592 0.00698 0.01044 Eigenvalues --- 0.01316 0.01434 0.01643 0.01705 0.01869 Eigenvalues --- 0.02005 0.02166 0.02363 0.02895 0.03082 Eigenvalues --- 0.03451 0.03508 0.03728 0.03816 0.04100 Eigenvalues --- 0.04776 0.04824 0.04880 0.04910 0.05031 Eigenvalues --- 0.05122 0.05805 0.06104 0.06474 0.06668 Eigenvalues --- 0.07133 0.08423 0.08454 0.08502 0.08523 Eigenvalues --- 0.08602 0.08642 0.08750 0.08906 0.09498 Eigenvalues --- 0.09993 0.10163 0.11669 0.12382 0.12422 Eigenvalues --- 0.12475 0.12579 0.13115 0.15298 0.15391 Eigenvalues --- 0.15943 0.16013 0.16574 0.17190 0.17439 Eigenvalues --- 0.20629 0.21647 0.21754 0.22448 0.23412 Eigenvalues --- 0.27802 0.29199 0.29400 0.29731 0.30069 Eigenvalues --- 0.30172 0.30295 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.31675 0.32919 Eigenvalues --- 0.34382 0.36487 0.36490 0.36499 0.36553 Eigenvalues --- 0.37939 0.41160 0.44819 0.48321 0.62094 Eigenvalues --- 8.392901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 85.46 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.03669621 RMS(Int)= 0.00044263 Iteration 2 RMS(Cart)= 0.00068758 RMS(Int)= 0.00017510 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00017510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12195 0.00000 0.00000 0.00001 0.00001 2.12196 R2 2.12167 0.00000 0.00000 -0.00001 -0.00001 2.12166 R3 2.88706 0.00082 0.00000 0.00129 0.00127 2.88834 R4 2.90224 -0.00933 0.00000 0.02813 0.02826 2.93050 R5 2.11985 0.00000 0.00000 0.00002 0.00002 2.11988 R6 2.12061 0.00000 0.00000 -0.00001 -0.00001 2.12060 R7 2.88576 -0.00351 0.00000 0.00184 0.00182 2.88758 R8 2.12151 -0.00001 0.00000 -0.00004 -0.00004 2.12147 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 R10 2.89469 -0.00508 0.00000 0.00410 0.00388 2.89857 R11 2.11863 0.00000 0.00000 0.00001 0.00001 2.11865 R12 2.12365 0.00001 0.00000 0.00004 0.00004 2.12369 R13 2.89053 -0.00443 0.00000 0.00446 0.00444 2.89496 R14 2.11856 0.00000 0.00000 -0.00001 -0.00001 2.11855 R15 2.12341 -0.00001 0.00000 -0.00003 -0.00003 2.12337 R16 2.89607 -0.00524 0.00000 0.00424 0.00402 2.90009 R17 2.12175 0.00001 0.00000 0.00003 0.00003 2.12178 R18 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R19 2.88895 -0.00413 0.00000 0.00126 0.00124 2.89019 R20 2.12060 0.00000 0.00000 0.00001 0.00001 2.12060 R21 2.11976 0.00000 0.00000 -0.00001 -0.00001 2.11975 R22 2.88410 -0.00089 0.00000 -0.00495 -0.00498 2.87912 R23 2.12182 -0.00001 0.00000 -0.00003 -0.00003 2.12179 R24 2.12180 0.00000 0.00000 0.00002 0.00002 2.12182 R25 2.80330 0.00441 0.00000 0.00437 0.00450 2.80780 R26 2.80554 -0.07835 0.00000 -0.02340 -0.02353 2.78202 R27 2.81544 -0.07506 0.00000 -0.01832 -0.01830 2.79714 R28 3.06659 -0.06565 0.00000 0.01670 0.01680 3.08340 R29 2.02334 0.00129 0.00000 -0.00003 -0.00003 2.02331 R30 3.07152 -0.06962 0.00000 -0.00675 -0.00669 3.06483 R31 2.02082 0.00227 0.00000 0.00019 0.00019 2.02101 R32 3.02858 -0.08277 0.00000 -0.00103 -0.00082 3.02777 R33 2.03165 -0.00144 0.00000 -0.00058 -0.00058 2.03107 R34 2.94371 -0.06145 0.00000 -0.01075 -0.01076 2.93296 R35 2.03102 -0.00119 0.00000 -0.00009 -0.00009 2.03093 A1 1.87854 0.00141 0.00000 -0.00171 -0.00177 1.87677 A2 1.92540 -0.00281 0.00000 0.00274 0.00269 1.92809 A3 2.06282 -0.00066 0.00000 0.00353 0.00363 2.06645 A4 1.93494 -0.00249 0.00000 0.00924 0.00931 1.94425 A5 2.11178 -0.00310 0.00000 0.00707 0.00693 2.11871 A6 1.51242 0.00810 0.00000 -0.02353 -0.02352 1.48890 A7 1.88178 -0.00032 0.00000 -0.00480 -0.00489 1.87689 A8 1.89857 0.00138 0.00000 0.00595 0.00611 1.90468 A9 1.97757 -0.00174 0.00000 -0.00427 -0.00444 1.97313 A10 1.87472 -0.00027 0.00000 0.00055 0.00054 1.87526 A11 1.89512 0.00150 0.00000 -0.00286 -0.00272 1.89241 A12 1.93268 -0.00049 0.00000 0.00533 0.00524 1.93792 A13 1.89805 0.00050 0.00000 -0.00111 -0.00110 1.89695 A14 1.89396 0.00211 0.00000 -0.00106 -0.00110 1.89286 A15 1.99024 -0.00431 0.00000 0.00392 0.00395 1.99419 A16 1.86321 -0.00064 0.00000 0.00028 0.00028 1.86350 A17 1.90989 0.00053 0.00000 -0.00381 -0.00391 1.90598 A18 1.90425 0.00201 0.00000 0.00160 0.00168 1.90593 A19 1.89358 0.00286 0.00000 -0.00525 -0.00510 1.88848 A20 1.91165 0.00030 0.00000 0.00211 0.00205 1.91370 A21 1.99312 -0.00523 0.00000 0.00650 0.00632 1.99944 A22 1.85983 -0.00079 0.00000 -0.00060 -0.00062 1.85921 A23 1.89365 0.00235 0.00000 -0.00453 -0.00449 1.88916 A24 1.90724 0.00082 0.00000 0.00119 0.00124 1.90848 A25 1.88263 0.00228 0.00000 -0.00663 -0.00654 1.87610 A26 1.91244 0.00051 0.00000 0.00058 0.00064 1.91308 A27 2.00446 -0.00456 0.00000 0.01222 0.01189 2.01635 A28 1.85909 -0.00069 0.00000 -0.00161 -0.00166 1.85743 A29 1.88579 0.00263 0.00000 -0.00714 -0.00694 1.87885 A30 1.91351 0.00015 0.00000 0.00135 0.00131 1.91482 A31 1.91857 0.00064 0.00000 -0.00457 -0.00474 1.91383 A32 1.88180 0.00242 0.00000 -0.00093 -0.00090 1.88091 A33 2.02127 -0.00507 0.00000 0.01152 0.01175 2.03302 A34 1.85715 -0.00076 0.00000 -0.00107 -0.00105 1.85610 A35 1.90327 0.00069 0.00000 -0.00245 -0.00249 1.90078 A36 1.87430 0.00244 0.00000 -0.00339 -0.00349 1.87081 A37 1.91205 0.00088 0.00000 0.00717 0.00709 1.91914 A38 1.90819 0.00250 0.00000 -0.00035 -0.00019 1.90800 A39 1.98403 -0.00581 0.00000 -0.01542 -0.01564 1.96840 A40 1.87248 -0.00087 0.00000 0.00263 0.00258 1.87506 A41 1.88566 0.00280 0.00000 0.00732 0.00753 1.89318 A42 1.89812 0.00073 0.00000 -0.00036 -0.00048 1.89763 A43 1.90950 -0.00181 0.00000 0.00177 0.00155 1.91105 A44 1.92791 -0.00068 0.00000 0.01253 0.01270 1.94061 A45 1.84782 0.00440 0.00000 -0.03073 -0.03075 1.81707 A46 1.88035 0.00062 0.00000 0.00208 0.00199 1.88235 A47 1.93368 -0.00042 0.00000 0.00373 0.00377 1.93745 A48 1.96457 -0.00217 0.00000 0.01051 0.01040 1.97498 A49 2.14244 0.00481 0.00000 0.00097 0.00111 2.14355 A50 2.14943 0.00319 0.00000 -0.00367 -0.00401 2.14541 A51 1.97495 -0.00688 0.00000 0.00802 0.00778 1.98273 A52 2.02564 -0.00037 0.00000 -0.00371 -0.00372 2.02191 A53 2.14632 0.00148 0.00000 0.00765 0.00767 2.15398 A54 2.11059 -0.00127 0.00000 -0.00412 -0.00412 2.10646 A55 2.02529 -0.00117 0.00000 0.00316 0.00336 2.02865 A56 2.17359 -0.00079 0.00000 0.00356 0.00344 2.17703 A57 2.08253 0.00234 0.00000 -0.00697 -0.00706 2.07548 A58 2.03462 0.01442 0.00000 0.01019 0.00993 2.04454 A59 2.04470 0.00001 0.00000 -0.00315 -0.00404 2.04065 A60 2.16524 -0.01451 0.00000 0.00975 0.00904 2.17428 A61 2.04768 0.01203 0.00000 0.01944 0.01908 2.06675 A62 2.07812 -0.00475 0.00000 -0.00735 -0.00823 2.06989 A63 2.11946 -0.00754 0.00000 0.00507 0.00432 2.12378 A64 1.90925 0.01185 0.00000 -0.00618 -0.00637 1.90288 A65 1.95811 0.00983 0.00000 0.00540 0.00543 1.96354 A66 1.42698 -0.02317 0.00000 0.00141 0.00131 1.42829 D1 -2.66384 0.00055 0.00000 0.01990 0.01988 -2.64396 D2 -0.63598 0.00079 0.00000 0.02110 0.02109 -0.61490 D3 1.52156 -0.00003 0.00000 0.02944 0.02932 1.55088 D4 -0.58464 -0.00108 0.00000 0.02541 0.02541 -0.55922 D5 1.44322 -0.00085 0.00000 0.02661 0.02662 1.46984 D6 -2.68242 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0.00000 -0.02966 -0.02982 -2.63730 D25 1.64537 0.00149 0.00000 -0.00873 -0.00871 1.63666 D26 -0.37829 0.00068 0.00000 -0.00624 -0.00624 -0.38453 D27 -2.52358 0.00311 0.00000 -0.01405 -0.01400 -2.53758 D28 -2.50785 -0.00046 0.00000 -0.01029 -0.01032 -2.51817 D29 1.75168 -0.00126 0.00000 -0.00780 -0.00785 1.74383 D30 -0.39361 0.00117 0.00000 -0.01561 -0.01561 -0.40923 D31 -0.47513 0.00021 0.00000 -0.01120 -0.01123 -0.48636 D32 -2.49878 -0.00059 0.00000 -0.00871 -0.00876 -2.50754 D33 1.63911 0.00183 0.00000 -0.01651 -0.01653 1.62258 D34 -1.32034 -0.00218 0.00000 0.03012 0.02999 -1.29036 D35 0.69680 -0.00147 0.00000 0.02487 0.02479 0.72159 D36 2.85920 -0.00424 0.00000 0.03616 0.03598 2.89518 D37 0.79386 -0.00027 0.00000 0.02441 0.02436 0.81821 D38 2.81099 0.00043 0.00000 0.01916 0.01916 2.83015 D39 -1.30978 -0.00233 0.00000 0.03045 0.03035 -1.27943 D40 2.81515 0.00052 0.00000 0.02184 0.02182 2.83697 D41 -1.45089 0.00122 0.00000 0.01660 0.01662 -1.43427 D42 0.71151 -0.00154 0.00000 0.02789 0.02781 0.73933 D43 -0.45321 0.00123 0.00000 -0.01699 -0.01701 -0.47022 D44 1.56441 0.00201 0.00000 -0.02120 -0.02124 1.54317 D45 -2.61955 0.00364 0.00000 -0.01872 -0.01869 -2.63824 D46 -2.55511 -0.00064 0.00000 -0.01124 -0.01125 -2.56636 D47 -0.53749 0.00015 0.00000 -0.01545 -0.01549 -0.55298 D48 1.56174 0.00178 0.00000 -0.01297 -0.01294 1.54880 D49 1.70862 -0.00135 0.00000 -0.00610 -0.00615 1.70247 D50 -2.55694 -0.00057 0.00000 -0.01031 -0.01039 -2.56733 D51 -0.45771 0.00106 0.00000 -0.00783 -0.00784 -0.46555 D52 -2.48161 -0.00237 0.00000 -0.02377 -0.02395 -2.50555 D53 -0.43424 -0.00146 0.00000 -0.01665 -0.01680 -0.45104 D54 1.69028 -0.00267 0.00000 -0.02792 -0.02808 1.66221 D55 1.62732 0.00002 0.00000 -0.02429 -0.02437 1.60295 D56 -2.60850 0.00092 0.00000 -0.01718 -0.01723 -2.62572 D57 -0.48398 -0.00028 0.00000 -0.02844 -0.02851 -0.51248 D58 -0.37832 -0.00073 0.00000 -0.02002 -0.02007 -0.39839 D59 1.66904 0.00018 0.00000 -0.01290 -0.01292 1.65612 D60 -2.48962 -0.00103 0.00000 -0.02417 -0.02420 -2.51382 D61 1.38953 -0.00018 0.00000 0.02999 0.02982 1.41935 D62 -2.82655 -0.00094 0.00000 0.04117 0.04102 -2.78554 D63 -0.69499 -0.00122 0.00000 0.04201 0.04162 -0.65338 D64 -0.73648 0.00050 0.00000 0.02571 0.02572 -0.71077 D65 1.33061 -0.00026 0.00000 0.03690 0.03692 1.36753 D66 -2.82101 -0.00055 0.00000 0.03774 0.03752 -2.78349 D67 -2.76354 -0.00036 0.00000 0.01886 0.01884 -2.74470 D68 -0.69644 -0.00112 0.00000 0.03005 0.03004 -0.66641 D69 1.43512 -0.00141 0.00000 0.03088 0.03064 1.46576 D70 1.64719 0.00230 0.00000 -0.00904 -0.00925 1.63794 D71 -1.28766 -0.00394 0.00000 -0.04321 -0.04323 -1.33088 D72 -0.42136 0.00210 0.00000 0.00490 0.00471 -0.41666 D73 2.92698 -0.00414 0.00000 -0.02927 -0.02927 2.89771 D74 -2.52806 0.00309 0.00000 -0.00764 -0.00787 -2.53594 D75 0.82028 -0.00315 0.00000 -0.04181 -0.04185 0.77843 D76 -2.90087 -0.00426 0.00000 -0.05493 -0.05497 -2.95583 D77 0.27899 0.00049 0.00000 -0.04957 -0.04973 0.22926 D78 0.05270 0.00236 0.00000 -0.02504 -0.02508 0.02762 D79 -3.05063 0.00710 0.00000 -0.01968 -0.01984 -3.07047 D80 2.88949 0.00723 0.00000 0.04740 0.04758 2.93707 D81 -0.18742 0.00014 0.00000 0.05228 0.05244 -0.13498 D82 -0.06321 0.00040 0.00000 0.01679 0.01702 -0.04619 D83 -3.14012 -0.00670 0.00000 0.02168 0.02187 -3.11824 D84 0.79249 0.01154 0.00000 0.01140 0.01113 0.80362 D85 -2.63177 0.00876 0.00000 0.07284 0.07246 -2.55931 D86 -2.38652 0.00697 0.00000 0.00643 0.00632 -2.38019 D87 0.47240 0.00418 0.00000 0.06787 0.06765 0.54006 D88 -0.80312 -0.01093 0.00000 0.00166 0.00176 -0.80136 D89 2.62645 -0.00873 0.00000 -0.06275 -0.06258 2.56387 D90 2.27737 -0.00435 0.00000 -0.00256 -0.00241 2.27495 D91 -0.57626 -0.00214 0.00000 -0.06698 -0.06675 -0.64301 D92 3.03541 -0.00367 0.00000 0.01290 0.01291 3.04833 D93 -1.31554 -0.00096 0.00000 0.01921 0.01922 -1.29632 D94 0.19807 -0.00374 0.00000 -0.05094 -0.05129 0.14677 D95 2.13030 -0.00103 0.00000 -0.04463 -0.04499 2.08531 D96 -3.08549 0.00567 0.00000 -0.02802 -0.02825 -3.11374 D97 1.31880 0.00193 0.00000 -0.02176 -0.02175 1.29704 D98 -0.23910 0.00400 0.00000 0.03593 0.03609 -0.20302 D99 -2.11800 0.00027 0.00000 0.04219 0.04258 -2.07542 Item Value Threshold Converged? Maximum Force 0.082767 0.000450 NO RMS Force 0.013237 0.000300 NO Maximum Displacement 0.168016 0.001800 NO RMS Displacement 0.036783 0.001200 NO Predicted change in Energy=-3.473104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:51:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005406 0.281058 0.828400 2 1 0 -3.291975 0.366007 1.910782 3 1 0 -3.719288 -0.438119 0.344986 4 6 0 -3.052481 1.651763 0.153797 5 1 0 -3.285377 1.486775 -0.931077 6 1 0 -3.895809 2.248509 0.591938 7 6 0 -1.731649 2.413542 0.253835 8 1 0 -1.268177 2.200128 1.253812 9 1 0 -1.953078 3.513457 0.227664 10 6 0 -0.723813 2.075381 -0.851891 11 1 0 -0.850096 2.819957 -1.680513 12 1 0 -0.965014 1.068039 -1.287816 13 6 0 0.741714 2.097836 -0.406254 14 1 0 1.040173 3.171466 -0.283463 15 1 0 0.834650 1.624230 0.608451 16 6 0 1.737605 1.445890 -1.374939 17 1 0 1.214795 0.658100 -1.980525 18 1 0 2.073035 2.232279 -2.101900 19 6 0 2.996166 0.838917 -0.753055 20 1 0 3.874946 1.000262 -1.432017 21 1 0 3.219629 1.359223 0.215248 22 6 0 2.860556 -0.654870 -0.485734 23 1 0 3.052117 -1.224200 -1.434340 24 1 0 3.606667 -0.999627 0.279241 25 6 0 1.451720 -0.817081 -0.042405 26 6 0 0.359402 -1.163780 -0.966503 27 6 0 0.985845 -0.440563 1.311158 28 6 0 -1.150926 -1.036098 -0.362406 29 1 0 0.520982 -1.519087 -1.963509 30 6 0 -0.620431 -0.405945 1.532620 31 1 0 1.625096 -0.137785 2.113315 32 6 0 -1.498821 0.293512 0.461144 33 1 0 -1.880054 -1.738921 -0.722411 34 1 0 -1.012726 -0.674738 2.496405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122894 0.000000 3 H 1.122734 1.811335 0.000000 4 C 1.528443 2.190325 2.201998 0.000000 5 H 2.151254 3.054886 2.349858 1.121790 0.000000 6 H 2.172463 2.376506 2.703723 1.122175 1.808989 7 C 2.549524 3.061453 3.477210 1.528042 2.162634 8 H 2.623313 2.809158 3.714063 2.166675 3.058056 9 H 3.452055 3.812082 4.329921 2.163342 2.687963 10 C 3.353899 4.141229 4.089385 2.571683 2.629513 11 H 4.169654 4.988190 4.790613 3.095136 2.875695 12 H 3.043174 4.017291 3.538444 2.603171 2.384678 13 C 4.343497 4.963723 5.186133 3.861160 4.106860 14 H 5.094842 5.608282 6.006374 4.387541 4.687001 15 H 4.074128 4.506465 5.006101 3.913726 4.400416 16 C 5.357956 6.103998 6.023730 5.032330 5.042721 17 H 5.083534 5.961423 5.563711 4.873637 4.694634 18 H 6.179359 6.954705 6.831492 5.629927 5.535267 19 C 6.231459 6.845465 6.923427 6.170027 6.317372 20 H 7.277774 7.933559 7.930894 7.136421 7.194294 21 H 6.347398 6.801640 7.169089 6.279229 6.606469 22 C 6.083783 6.681251 6.635618 6.379150 6.523608 23 H 6.639231 7.346163 7.045272 6.932493 6.911331 24 H 6.757311 7.219290 7.347737 7.168672 7.426125 25 C 4.672278 5.264721 5.199328 5.140186 5.342057 26 C 4.078133 4.894035 4.345377 4.563256 4.506785 27 C 4.084590 4.394297 4.803308 4.693122 5.194765 28 C 2.567492 3.423065 2.730287 3.332713 3.353231 29 H 4.844656 5.753464 4.947477 5.225601 4.958779 30 C 2.579923 2.806433 3.318799 3.471337 4.093181 31 H 4.823691 4.946960 5.637343 5.377911 6.001689 32 C 1.550752 2.306970 2.340781 2.086425 2.560066 33 H 2.784196 3.654853 2.492831 3.693110 3.524711 34 H 2.768855 2.573146 3.465555 3.880853 4.645935 6 7 8 9 10 6 H 0.000000 7 C 2.196620 0.000000 8 H 2.710142 1.122633 0.000000 9 H 2.346698 1.122287 1.801916 0.000000 10 C 3.489437 1.533857 2.178504 2.178209 0.000000 11 H 3.842779 2.164257 3.028075 2.310552 1.121139 12 H 3.676486 2.185131 2.798822 3.041877 1.123809 13 C 4.746126 2.579325 2.608820 3.109299 1.531949 14 H 5.097264 2.923378 2.938569 3.055775 2.153175 15 H 4.771502 2.708257 2.273769 3.389041 2.182875 16 C 6.020645 3.952845 4.063734 4.523750 2.593920 17 H 5.938454 4.093345 4.359350 4.802559 2.653432 18 H 6.548597 4.478612 4.735560 4.824714 3.067490 19 C 7.162072 5.083848 4.905612 5.710515 3.921334 20 H 8.126448 6.022738 5.924953 6.560225 4.758258 21 H 7.180681 5.062433 4.682535 5.603371 4.147578 22 C 7.432325 5.572294 5.312576 6.407414 4.520624 23 H 8.027402 6.242397 6.133280 7.089402 5.048181 24 H 8.181401 6.336244 5.912049 7.161100 5.430304 25 C 6.196475 4.545165 4.263985 5.515355 3.708713 26 C 5.672678 4.319601 4.346802 5.352583 3.417405 27 C 5.619513 4.080272 3.472341 5.044353 3.732518 28 C 4.385636 3.552043 3.619263 4.657261 3.178573 29 H 6.342959 5.045446 5.233048 6.020690 3.963005 30 C 4.319619 3.289317 2.699801 4.340572 3.442900 31 H 6.203981 4.608110 3.817802 5.448906 4.382685 32 C 3.095912 2.142828 2.077667 3.260200 2.345156 33 H 4.657293 4.268258 4.449265 5.338113 3.987801 34 H 4.525984 3.883741 3.142316 4.855144 4.342547 11 12 13 14 15 11 H 0.000000 12 H 1.799064 0.000000 13 C 2.163112 2.179577 0.000000 14 H 2.376641 3.074720 1.121087 0.000000 15 H 3.083421 2.672820 1.123640 1.797690 0.000000 16 C 2.945782 2.730295 1.534661 2.157625 2.186543 17 H 3.004564 2.323674 2.185171 3.037683 2.789393 18 H 3.011250 3.353793 2.160024 2.292507 3.041270 19 C 4.424751 4.003675 2.605322 3.080131 2.672558 20 H 5.069424 4.842582 3.474767 3.750899 3.714330 21 H 4.721262 4.455920 2.659300 2.878014 2.431659 22 C 5.222150 4.271619 3.474650 4.242116 3.239727 23 H 5.625218 4.627437 4.175027 4.969338 4.147736 24 H 6.188101 5.256537 4.274592 4.929660 3.831069 25 C 4.605409 3.308372 3.022125 4.016962 2.600844 26 C 4.224080 2.615021 3.331393 4.441210 3.237180 27 C 4.790800 3.582792 3.074504 3.948737 2.186328 28 C 4.086204 2.306153 3.661360 4.744549 3.458673 29 H 4.559303 3.059079 3.944096 5.009331 4.073549 30 C 4.558882 3.200973 3.447259 4.342077 2.663261 31 H 5.409985 4.441889 3.482327 4.127690 2.448290 32 C 3.374975 1.985876 3.004657 3.909418 2.690278 33 H 4.770968 3.005995 4.657717 5.729948 4.522344 34 H 5.448484 4.166518 4.380714 5.170623 3.501774 16 17 18 19 20 16 C 0.000000 17 H 1.122799 0.000000 18 H 1.122227 1.797038 0.000000 19 C 1.529422 2.170866 2.147792 0.000000 20 H 2.184049 2.737580 2.283308 1.122175 0.000000 21 H 2.175455 3.054890 2.728751 1.121724 1.808806 22 C 2.542615 2.582018 3.401148 1.523565 2.159607 23 H 2.976718 2.686471 3.653969 2.173415 2.371769 24 H 3.494318 3.684516 4.297334 2.195129 2.645739 25 C 2.641669 2.447162 3.731775 2.373324 3.332534 26 C 2.979369 2.253704 3.969745 3.317963 4.154375 27 C 3.367338 3.477737 4.469343 3.152688 4.236496 28 C 3.940698 3.329452 4.909384 4.568004 5.527226 29 H 3.258477 2.285128 4.062113 3.626557 4.228319 30 C 4.176545 4.103954 5.236862 4.455757 5.565511 31 H 3.832572 4.190621 4.856531 3.324133 4.350444 32 C 3.895334 3.668567 4.804806 4.687926 5.741161 33 H 4.863771 4.111770 5.770643 5.515769 6.413010 34 H 5.200835 5.175056 6.254364 5.377858 6.490568 21 22 23 24 25 21 H 0.000000 22 C 2.162609 0.000000 23 H 3.069735 1.122803 0.000000 24 H 2.391248 1.122821 1.815026 0.000000 25 C 2.815703 1.485824 2.159745 2.186453 0.000000 26 C 3.992865 2.597286 2.733722 3.481889 1.472180 27 C 3.070837 2.605627 3.524390 2.871605 1.480182 28 C 5.017270 4.031443 4.341658 4.800806 2.631375 29 H 4.507143 2.899016 2.602618 3.849834 2.247159 30 C 4.426889 4.031500 4.791660 4.448795 2.635061 31 H 2.895898 2.923832 3.975241 2.834294 2.266855 32 C 4.843549 4.560721 5.158231 5.269849 3.192596 33 H 6.040237 4.868733 5.009799 5.626186 3.523196 34 H 5.220488 4.888339 5.681163 5.134215 3.541089 26 27 28 29 30 26 C 0.000000 27 C 2.470468 0.000000 28 C 1.631664 2.778717 0.000000 29 H 1.070688 3.478901 2.364759 0.000000 30 C 2.789266 1.621841 2.066311 3.842503 0.000000 31 H 3.484239 1.069473 3.826546 4.443822 2.334847 32 C 2.759506 2.726711 1.602227 3.639239 1.552053 33 H 2.324980 3.746266 1.074798 2.711757 2.906654 34 H 3.756811 2.335366 2.884871 4.791243 1.074721 31 32 33 34 31 H 0.000000 32 C 3.560132 0.000000 33 H 4.784460 2.382630 0.000000 34 H 2.719041 2.305663 3.499359 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): 1.2313590 0.5798187 0.4713254 Leave Link 202 at Fri May 8 11:51:07 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 11:51:07 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= 441.327696017 ECS= 5.185966874 EG= 0.668997782 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 447.182660673 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 523.1906899161 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:51:07 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 11:51:07 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 11:51:07 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 11:51:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=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= 0.359486480508849 DIIS: error= 2.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.359486480508849 IErMin= 1 ErrMin= 2.87D-03 ErrMax= 2.87D-03 EMaxC= 1.00D-01 BMatC= 9.75D-04 BMatP= 9.75D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.98D-04 MaxDP=7.62D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.355976789114948 Delta-E= -0.003509691394 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.355976789114948 IErMin= 2 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 9.75D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: -0.497D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.491D+00 0.149D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.24D-04 MaxDP=5.33D-03 DE=-3.51D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.355225626601055 Delta-E= -0.000751162514 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.355225626601055 IErMin= 3 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 5.79D-06 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.149D+00-0.575D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.149D+00-0.573D+00 0.142D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=1.50D-03 DE=-7.51D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.355181029418986 Delta-E= -0.000044597182 Rises=F Damp=F DIIS: error= 5.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.355181029418986 IErMin= 4 ErrMin= 5.81D-05 ErrMax= 5.81D-05 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 5.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04 0.209D-01-0.250D+00 0.123D+01 Coeff: 0.129D-04 0.209D-01-0.250D+00 0.123D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=5.03D-04 DE=-4.46D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.355176254455955 Delta-E= -0.000004774963 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.355176254455955 IErMin= 5 ErrMin= 3.30D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01 0.805D-01-0.103D+00-0.646D+00 0.169D+01 Coeff: -0.233D-01 0.805D-01-0.103D+00-0.646D+00 0.169D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=4.96D-04 DE=-4.77D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.355174308036908 Delta-E= -0.000001946419 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.355174308036908 IErMin= 6 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.583D-01 0.119D+00 0.163D+00-0.941D+00 0.170D+01 Coeff: 0.157D-01-0.583D-01 0.119D+00 0.163D+00-0.941D+00 0.170D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=3.33D-04 DE=-1.95D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.355173628867760 Delta-E= -0.000000679169 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.355173628867760 IErMin= 7 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02 0.114D-01-0.254D-01-0.250D-01 0.244D+00-0.900D+00 Coeff-Com: 0.170D+01 Coeff: -0.297D-02 0.114D-01-0.254D-01-0.250D-01 0.244D+00-0.900D+00 Coeff: 0.170D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=3.29D-04 DE=-6.79D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.355173197911540 Delta-E= -0.000000430956 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.355173197911540 IErMin= 8 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.987D-02-0.139D-01-0.735D-01 0.229D+00-0.329D+00 Coeff-Com: -0.554D+00 0.173D+01 Coeff: -0.287D-02 0.987D-02-0.139D-01-0.735D-01 0.229D+00-0.329D+00 Coeff: -0.554D+00 0.173D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=3.95D-04 DE=-4.31D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.355172804853964 Delta-E= -0.000000393058 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.355172804853964 IErMin= 9 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-03 0.215D-02 0.747D-03-0.450D-01 0.100D+00-0.807D-01 Coeff-Com: -0.176D+00-0.224D+00 0.142D+01 Coeff: -0.776D-03 0.215D-02 0.747D-03-0.450D-01 0.100D+00-0.807D-01 Coeff: -0.176D+00-0.224D+00 0.142D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=3.25D-04 DE=-3.93D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.355172548961946 Delta-E= -0.000000255892 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.355172548961946 IErMin=10 ErrMin= 9.08D-06 ErrMax= 9.08D-06 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 8.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.155D-03 0.190D-02-0.184D-01 0.361D-01-0.831D-02 Coeff-Com: 0.236D-01-0.606D+00-0.928D-01 0.166D+01 Coeff: 0.125D-04-0.155D-03 0.190D-02-0.184D-01 0.361D-01-0.831D-02 Coeff: 0.236D-01-0.606D+00-0.928D-01 0.166D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=4.77D-04 DE=-2.56D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.355172292935208 Delta-E= -0.000000256027 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.355172292935208 IErMin=11 ErrMin= 5.70D-06 ErrMax= 5.70D-06 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 5.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-03 0.107D-02-0.570D-03-0.208D-01 0.552D-01-0.905D-01 Coeff-Com: 0.139D+00-0.209D+00-0.450D+00 0.849D+00 0.728D+00 Coeff: -0.346D-03 0.107D-02-0.570D-03-0.208D-01 0.552D-01-0.905D-01 Coeff: 0.139D+00-0.209D+00-0.450D+00 0.849D+00 0.728D+00 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=1.39D-04 DE=-2.56D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.355172232792711 Delta-E= -0.000000060142 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.355172232792711 IErMin=12 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 4.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.162D-02 0.349D-02 0.514D-02-0.295D-01 0.835D-01 Coeff-Com: -0.728D-01-0.533D-02-0.184D-01-0.656D+00 0.559D-01 0.163D+01 Coeff: 0.425D-03-0.162D-02 0.349D-02 0.514D-02-0.295D-01 0.835D-01 Coeff: -0.728D-01-0.533D-02-0.184D-01-0.656D+00 0.559D-01 0.163D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=4.32D-04 DE=-6.01D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.355172146694713 Delta-E= -0.000000086098 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.355172146694713 IErMin=13 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.102D-02 0.270D-02 0.503D-04-0.137D-01 0.531D-01 Coeff-Com: -0.513D-01 0.299D-03-0.122D-01-0.431D+00-0.172D+00 0.130D+01 Coeff-Com: 0.328D+00 Coeff: 0.259D-03-0.102D-02 0.270D-02 0.503D-04-0.137D-01 0.531D-01 Coeff: -0.513D-01 0.299D-03-0.122D-01-0.431D+00-0.172D+00 0.130D+01 Coeff: 0.328D+00 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.42D-05 DE=-8.61D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.355172140015839 Delta-E= -0.000000006679 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.355172140015839 IErMin=14 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-04 0.343D-03-0.884D-03-0.574D-03 0.491D-02-0.200D-01 Coeff-Com: 0.388D-01 0.524D-02-0.123D-01 0.141D+00 0.424D-01-0.683D+00 Coeff-Com: -0.598D-01 0.154D+01 Coeff: -0.866D-04 0.343D-03-0.884D-03-0.574D-03 0.491D-02-0.200D-01 Coeff: 0.388D-01 0.524D-02-0.123D-01 0.141D+00 0.424D-01-0.683D+00 Coeff: -0.598D-01 0.154D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=1.02D-04 DE=-6.68D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.355172135797147 Delta-E= -0.000000004219 Rises=F Damp=F DIIS: error= 6.10D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.355172135797147 IErMin=15 ErrMin= 6.10D-07 ErrMax= 6.10D-07 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-05 0.343D-04-0.118D-03-0.590D-03 0.250D-02-0.127D-01 Coeff-Com: 0.235D-01 0.556D-02-0.724D-02 0.110D+00 0.320D-01-0.477D+00 Coeff-Com: -0.991D-01 0.992D+00 0.432D+00 Coeff: -0.579D-05 0.343D-04-0.118D-03-0.590D-03 0.250D-02-0.127D-01 Coeff: 0.235D-01 0.556D-02-0.724D-02 0.110D+00 0.320D-01-0.477D+00 Coeff: -0.991D-01 0.992D+00 0.432D+00 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=3.08D-06 DE=-4.22D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.355172135541579 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.355172135541579 IErMin=16 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 6.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-04-0.317D-03 0.722D-03 0.330D-03-0.365D-02 0.103D-01 Coeff-Com: -0.128D-01 0.391D-02-0.233D-02-0.400D-01-0.119D-01 0.188D+00 Coeff-Com: 0.391D-01-0.560D+00-0.130D+00 0.152D+01 Coeff: 0.840D-04-0.317D-03 0.722D-03 0.330D-03-0.365D-02 0.103D-01 Coeff: -0.128D-01 0.391D-02-0.233D-02-0.400D-01-0.119D-01 0.188D+00 Coeff: 0.391D-01-0.560D+00-0.130D+00 0.152D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=1.03D-05 DE=-2.56D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.355172135458133 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 7.08D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.355172135458133 IErMin=17 ErrMin= 7.08D-08 ErrMax= 7.08D-08 EMaxC= 1.00D-01 BMatC= 9.56D-13 BMatP= 5.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-04-0.889D-04 0.211D-03 0.108D-03-0.101D-02 0.264D-02 Coeff-Com: -0.429D-02 0.193D-02 0.247D-03-0.149D-01-0.263D-02 0.617D-01 Coeff-Com: 0.958D-02-0.160D+00-0.528D-01 0.289D+00 0.870D+00 Coeff: 0.224D-04-0.889D-04 0.211D-03 0.108D-03-0.101D-02 0.264D-02 Coeff: -0.429D-02 0.193D-02 0.247D-03-0.149D-01-0.263D-02 0.617D-01 Coeff: 0.958D-02-0.160D+00-0.528D-01 0.289D+00 0.870D+00 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=6.26D-07 DE=-8.34D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.355172135453813 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.13D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.355172135453813 IErMin=18 ErrMin= 4.13D-08 ErrMax= 4.13D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 9.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-05 0.311D-04-0.715D-04-0.141D-03 0.642D-03-0.181D-02 Coeff-Com: 0.216D-02-0.412D-03 0.970D-04 0.936D-02 0.200D-02-0.399D-01 Coeff-Com: -0.718D-02 0.116D+00 0.345D-01-0.349D+00-0.269D+00 0.150D+01 Coeff: -0.781D-05 0.311D-04-0.715D-04-0.141D-03 0.642D-03-0.181D-02 Coeff: 0.216D-02-0.412D-03 0.970D-04 0.936D-02 0.200D-02-0.399D-01 Coeff: -0.718D-02 0.116D+00 0.345D-01-0.349D+00-0.269D+00 0.150D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=6.25D-07 DE=-4.32D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.355172135452222 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.355172135452222 IErMin=19 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 1.72D-14 BMatP= 1.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.16D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.59D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.83D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.93D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.361D-04 0.169D-03-0.452D-03 0.476D-03-0.295D-03-0.239D-02 Coeff-Com: -0.144D-03 0.916D-02 0.202D-02-0.301D-01-0.117D-01 0.112D+00 Coeff-Com: 0.116D+00-0.792D+00 0.160D+01 Coeff: 0.361D-04 0.169D-03-0.452D-03 0.476D-03-0.295D-03-0.239D-02 Coeff: -0.144D-03 0.916D-02 0.202D-02-0.301D-01-0.117D-01 0.112D+00 Coeff: 0.116D+00-0.792D+00 0.160D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=2.32D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.355172135451994 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.60D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.355172135451994 IErMin=16 ErrMin= 4.60D-09 ErrMax= 4.60D-09 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.30D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.103D-03 0.244D-03-0.200D-03 0.451D-04 0.447D-03-0.179D-05 Coeff-Com: -0.163D-02-0.290D-03 0.539D-02 0.253D-02-0.225D-01-0.294D-01 Coeff-Com: 0.220D+00-0.704D+00 0.153D+01 Coeff: -0.103D-03 0.244D-03-0.200D-03 0.451D-04 0.447D-03-0.179D-05 Coeff: -0.163D-02-0.290D-03 0.539D-02 0.253D-02-0.225D-01-0.294D-01 Coeff: 0.220D+00-0.704D+00 0.153D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=7.17D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=4.56D-09 MaxDP=7.17D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.355172135452 A.U. after 21 cycles Convg = 0.4559D-08 -V/T = 1.0029 KE=-1.237145844701D+02 PE=-8.719179823883D+02 EE= 4.727970490778D+02 Leave Link 502 at Fri May 8 11:51:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:51:08 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:51:08 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.7354080238 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:51:08 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 3.184D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:51:08 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 11:51:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.771741159561 Leave Link 401 at Fri May 8 11:51:09 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 11:51:15 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000200 CU -0.000402 UV -0.000239 TOTAL -230.491729 ITN= 1 MaxIt= 64 E= -230.4908882923 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4916637412 DE=-7.75D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4917377096 DE=-7.40D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4917074395 DE= 3.03D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4916780438 DE= 2.94D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4916567855 DE= 2.13D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4916442270 DE= 1.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4916378205 DE= 6.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4916319392 DE= 5.88D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4916290714 DE= 2.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4916272143 DE= 1.86D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4916260927 DE= 1.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4916253905 DE= 7.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4916249539 DE= 4.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4916246781 DE= 2.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4916245030 DE= 1.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4916243904 DE= 1.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4916243173 DE= 7.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4916242693 DE= 4.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4916242375 DE= 3.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4916242162 DE= 2.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4916242017 DE= 1.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.4916241918 DE= 9.90D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5089325840 ( 4) 0.8205538 ( 20) 0.2519593 ( 6)-0.2439858 ( 47)-0.1731772 ( 1)-0.1343594 ( 37) 0.1313341 ( 22) 0.1297552 ( 5)-0.1170819 ( 137)-0.1032995 ( 7)-0.1007954 ( 24) 0.0999433 ( 58) 0.0953226 ( 113) 0.0788276 ( 71)-0.0748327 ( 106) 0.0704131 ( 21)-0.0692458 ( 70)-0.0634920 ( 32)-0.0581269 ( 45) 0.0456007 ( 19)-0.0449027 ( 2)-0.0428649 ( 13) 0.0427967 ( 66) 0.0418660 ( 76) 0.0409071 ( 166)-0.0404140 ( 3) 0.0360205 ( 125)-0.0354899 ( 26) 0.0354247 ( 107)-0.0328996 ( 149) 0.0320063 ( 39)-0.0317542 ( 108)-0.0316649 ( 154)-0.0308884 ( 31) 0.0306504 ( 99)-0.0304441 ( 72)-0.0290202 ( 109)-0.0278361 ( 173)-0.0271901 ( 52)-0.0263551 ( 63) 0.0262186 ( 28) 0.0236712 ( 132) 0.0236361 ( 64)-0.0232951 ( 68) 0.0231478 ( 168)-0.0230266 ( 9) 0.0226843 ( 103) 0.0224226 ( 150) 0.0208128 ( 123)-0.0194921 ( 124) 0.0187839 ( ( 2) EIGENVALUE -230.4916241850 ( 1) 0.7587768 ( 13)-0.2533253 ( 3)-0.2522489 ( 2) 0.2307191 ( 9)-0.2269563 ( 31)-0.2077034 ( 64) 0.1466245 ( 4) 0.1353693 ( 36) 0.0875314 ( 101)-0.0845842 ( 17) 0.0819459 ( 23) 0.0817275 ( 30)-0.0757050 ( 67) 0.0712551 ( 41) 0.0687025 ( 78)-0.0631811 ( 48)-0.0597584 ( 6)-0.0583210 ( 69)-0.0579768 ( 43)-0.0578677 ( 105)-0.0556012 ( 33) 0.0517588 ( 73) 0.0507127 ( 88) 0.0436639 ( 62)-0.0435995 ( 57)-0.0422670 ( 160) 0.0420964 ( 84) 0.0418830 ( 85) 0.0404378 ( 171) 0.0375332 ( 152) 0.0371919 ( 42)-0.0366374 ( 142)-0.0332429 ( 135) 0.0325069 ( 38)-0.0322476 ( 50)-0.0320075 ( 20) 0.0301947 ( 126)-0.0287051 ( 22) 0.0279594 ( 60)-0.0271038 ( 53)-0.0270604 ( 55)-0.0264992 ( 120)-0.0262782 ( 46) 0.0251891 ( 93) 0.0251570 ( 34)-0.0247682 ( 51)-0.0245796 ( 95)-0.0238744 ( 116) 0.0234431 ( 37) 0.0229443 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189574D+01 2 -0.376056D-02 0.165265D+01 3 -0.477538D-04 0.728194D-01 0.166201D+01 4 0.584880D-01 -0.265160D+00 0.380648D+00 0.367466D+00 5 0.171753D-01 0.418543D+00 -0.109359D+00 -0.604616D-01 0.312509D+00 6 -0.222264D-02 -0.316590D-01 -0.773894D-01 0.316366D-01 -0.222488D-02 6 6 0.109629D+00 Density Matrix for State 1 1 2 3 4 5 1 0.188372D+01 2 0.376055D-02 0.972431D+00 3 0.477500D-04 -0.728193D-01 0.178475D+01 4 -0.584880D-01 0.265160D+00 -0.380648D+00 0.101450D+01 5 -0.171753D-01 -0.418543D+00 0.109359D+00 0.604616D-01 0.218338D+00 6 0.222261D-02 0.316590D-01 0.773895D-01 -0.316367D-01 0.222488D-02 6 6 0.126268D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.188973D+01 2 -0.428578D-08 0.131254D+01 3 -0.191344D-08 0.564598D-08 0.172338D+01 4 -0.199683D-07 0.160640D-07 -0.127921D-07 0.690982D+00 5 0.800701D-09 -0.640131D-07 -0.544296D-08 0.822562D-08 0.265423D+00 6 -0.136702D-07 -0.986652D-08 0.235483D-07 -0.241845D-07 0.142728D-08 6 6 0.117949D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:53:59 2009, MaxMem= 157286400 cpu: 163.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:54:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:54:00 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0173084 Derivative Coupling 0.0007346408 0.0013404158 0.0035286324 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003166071 0.0002435555 0.0009385452 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0087220798 0.0133289452 0.0346178201 -0.0411118247 -0.0043440681 -0.0088926936 0.0234694422 -0.0094496267 -0.0260016404 0.0332832913 -0.0217970435 -0.0421073374 0.0012831138 -0.0065914170 0.0023711742 -0.0404541358 0.0200340408 -0.0072006756 -0.0014808775 0.0043900841 -0.0006953938 0.0143977604 -0.0037163636 0.0413942865 -0.0017981677 0.0051615822 -0.0021277411 0.0026380704 0.0013998951 0.0041750236 Unscaled Gradient Difference 0.0010843892 -0.0016985764 0.0026313599 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001951193 0.0007702148 0.0006271298 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0114500663 -0.0071423988 0.0231294800 -0.0013297538 0.0012134373 -0.0140039652 0.0401982346 0.0002041544 -0.0206540356 0.0196428273 -0.0172321141 0.0748451003 0.0020464438 0.0052546561 -0.0019881052 -0.0725652542 -0.0537487634 -0.0729138132 0.0005414474 0.0122995300 -0.0044253060 -0.0019759476 0.0900019926 0.0004889285 0.0039171799 -0.0086176531 0.0210372120 -0.0028145135 -0.0213044795 -0.0087739854 Gradient of iOther State -0.0264113167 -0.0124250228 0.0051503159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009595660 0.0044437185 -0.0025142774 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0726460780 -0.0132532138 -0.0306672021 0.0306047353 -0.0193240359 -0.0666502890 0.0422696643 0.0158645941 0.0585273402 -0.0835586276 -0.0506202768 -0.0047565019 0.0007292902 0.0024758612 0.0006219304 -0.0290934144 -0.0210246641 0.0679656244 -0.0024423981 -0.0005826273 -0.0006292341 -0.0103959463 0.0949468721 -0.0208029360 0.0041378565 -0.0031731228 -0.0070644050 0.0005545128 0.0026719176 0.0008196345 Gradient of iVec State. -0.0253269275 -0.0141235992 0.0077816758 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007644468 0.0052139333 -0.0018871475 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0840961442 -0.0203956126 -0.0075377221 0.0292749815 -0.0181105986 -0.0806542542 0.0824678988 0.0160687485 0.0378733046 -0.0639158003 -0.0678523909 0.0700885984 0.0027757340 0.0077305174 -0.0013661748 -0.1016586686 -0.0747734275 -0.0049481888 -0.0019009508 0.0117169027 -0.0050545401 -0.0123718939 0.1849488647 -0.0203140074 0.0080550364 -0.0117907759 0.0139728071 -0.0022600007 -0.0186325619 -0.0079543509 The angle between DerCp and UGrDif has cos= 0.113 and it is: 1.457 rad or : 83.49 degrees. The length**2 of DerCp is:0.0121 and GrDif is:0.0321 But the length of DerCp is:0.1099 and GrDif is:0.1792 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1099) and UGrDif(L=0.1792) is 83.49 degs Angle of Force (L=0.3001) and UGrDif(L=0.1792) is 43.11 degs Angle of Force (L=0.3001) and DerCp (L=0.1099) is 93.89 degs Projected Gradient of iVec State. -0.0263779285 -0.0114397465 0.0059585377 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011404833 0.0043515444 -0.0022810165 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0734005538 -0.0059061965 -0.0220629964 0.0138157469 -0.0214383930 -0.0668338289 0.0419397882 0.0118774616 0.0528895368 -0.0746337868 -0.0553670469 -0.0411089091 0.0007492793 -0.0015904056 0.0021093038 -0.0277013406 0.0008309323 0.0832955354 -0.0031952990 -0.0018459849 0.0001935616 -0.0039025016 0.0707743499 -0.0036849348 0.0024042135 0.0011429994 -0.0132389389 0.0023607916 0.0086104859 0.0047641493 Projected Ivec Gradient: RMS= 0.01980 MAX= 0.08330 Leave Link 1003 at Fri May 8 11:55:01 2009, MaxMem= 157286400 cpu: 58.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.184948865 RMS 0.029710260 Leave Link 716 at Fri May 8 11:55:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 11:55:02 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.461152436 ECS= 1.774139508 EG= 0.245686085 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.480978028 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 115.7653998628 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:55:06 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 11:55:07 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 11:55:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:55:08 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= 0.341914727622395 DIIS: error= 2.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.341914727622395 IErMin= 1 ErrMin= 2.29D-03 ErrMax= 2.29D-03 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.16D-03 MaxDP=7.50D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.340833271140269 Delta-E= -0.001081456482 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.340833271140269 IErMin= 2 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.607D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.601D+00 0.160D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.16D-04 MaxDP=5.58D-03 DE=-1.08D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.340526711461777 Delta-E= -0.000306559678 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.340526711461777 IErMin= 3 ErrMin= 2.00D-04 ErrMax= 2.00D-04 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 4.66D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: 0.293D+00-0.907D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.292D+00-0.905D+00 0.161D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.01D-04 MaxDP=1.41D-03 DE=-3.07D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.340502977089699 Delta-E= -0.000023734372 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.340502977089699 IErMin= 4 ErrMin= 4.57D-05 ErrMax= 4.57D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D+00 0.423D+00-0.913D+00 0.162D+01 Coeff: -0.132D+00 0.423D+00-0.913D+00 0.162D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=6.26D-04 DE=-2.37D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.340499522645416 Delta-E= -0.000003454444 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.340499522645416 IErMin= 5 ErrMin= 3.49D-05 ErrMax= 3.49D-05 EMaxC= 1.00D-01 BMatC= 7.14D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-01-0.739D-01 0.201D+00-0.737D+00 0.159D+01 Coeff: 0.219D-01-0.739D-01 0.201D+00-0.737D+00 0.159D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.77D-05 MaxDP=5.76D-04 DE=-3.45D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.340497840481632 Delta-E= -0.000001682164 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.340497840481632 IErMin= 6 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 7.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-01-0.714D-01 0.862D-01 0.416D+00-0.220D+01 0.275D+01 Coeff: 0.239D-01-0.714D-01 0.862D-01 0.416D+00-0.220D+01 0.275D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=1.00D-03 DE=-1.68D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.340495780637838 Delta-E= -0.000002059844 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.340495780637838 IErMin= 7 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.501D-01-0.588D-01-0.306D+00 0.175D+01-0.304D+01 Coeff-Com: 0.262D+01 Coeff: -0.165D-01 0.501D-01-0.588D-01-0.306D+00 0.175D+01-0.304D+01 Coeff: 0.262D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=1.14D-03 DE=-2.06D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.340494087219184 Delta-E= -0.000001693419 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.340494087219184 IErMin= 8 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.492D-01 0.807D-01 0.514D-01-0.722D+00 0.126D+01 Coeff-Com: -0.198D+01 0.234D+01 Coeff: 0.157D-01-0.492D-01 0.807D-01 0.514D-01-0.722D+00 0.126D+01 Coeff: -0.198D+01 0.234D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=1.26D-03 DE=-1.69D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.340492966531912 Delta-E= -0.000001120687 Rises=F Damp=F DIIS: error= 8.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.340492966531912 IErMin= 9 ErrMin= 8.47D-06 ErrMax= 8.47D-06 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.807D-03 0.700D-02-0.709D-01 0.259D+00-0.216D+00 Coeff-Com: 0.648D-01-0.641D+00 0.160D+01 Coeff: 0.221D-03-0.807D-03 0.700D-02-0.709D-01 0.259D+00-0.216D+00 Coeff: 0.648D-01-0.641D+00 0.160D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.19D-05 MaxDP=6.78D-04 DE=-1.12D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.340492686012794 Delta-E= -0.000000280519 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.340492686012794 IErMin=10 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 5.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-03-0.311D-02 0.526D-02 0.160D-01-0.119D+00 0.179D+00 Coeff-Com: -0.131D+00 0.550D-01-0.467D+00 0.146D+01 Coeff: 0.886D-03-0.311D-02 0.526D-02 0.160D-01-0.119D+00 0.179D+00 Coeff: -0.131D+00 0.550D-01-0.467D+00 0.146D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=3.46D-04 DE=-2.81D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.340492634579860 Delta-E= -0.000000051433 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.340492634579860 IErMin=11 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-03-0.247D-02 0.439D-02 0.505D-02-0.438D-01 0.591D-01 Coeff-Com: 0.164D-01-0.436D-01-0.899D-02-0.304D+00 0.132D+01 Coeff: 0.766D-03-0.247D-02 0.439D-02 0.505D-02-0.438D-01 0.591D-01 Coeff: 0.164D-01-0.436D-01-0.899D-02-0.304D+00 0.132D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=7.49D-05 DE=-5.14D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.340492630928551 Delta-E= -0.000000003651 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.340492630928551 IErMin=12 ErrMin= 5.60D-07 ErrMax= 5.60D-07 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.426D-04 0.200D-03-0.217D-02 0.768D-02-0.743D-02 Coeff-Com: -0.130D-01 0.222D-01 0.112D-02 0.301D-01-0.441D+00 0.140D+01 Coeff: 0.209D-04-0.426D-04 0.200D-03-0.217D-02 0.768D-02-0.743D-02 Coeff: -0.130D-01 0.222D-01 0.112D-02 0.301D-01-0.441D+00 0.140D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.90D-05 DE=-3.65D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.340492630561826 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.340492630561826 IErMin=13 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-03 0.897D-03-0.219D-02 0.722D-02-0.176D-01 0.178D-01 Coeff-Com: 0.144D-02-0.105D-01-0.222D-02-0.180D-01 0.219D+00-0.902D+00 Coeff-Com: 0.171D+01 Coeff: -0.282D-03 0.897D-03-0.219D-02 0.722D-02-0.176D-01 0.178D-01 Coeff: 0.144D-02-0.105D-01-0.222D-02-0.180D-01 0.219D+00-0.902D+00 Coeff: 0.171D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=5.28D-06 DE=-3.67D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.340492630512017 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 7.84D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.340492630512017 IErMin=14 ErrMin= 7.84D-08 ErrMax= 7.84D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 3.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D-04-0.269D-03 0.647D-03-0.224D-02 0.558D-02-0.573D-02 Coeff-Com: -0.127D-02 0.491D-02 0.524D-03 0.742D-02-0.101D+00 0.442D+00 Coeff-Com: -0.107D+01 0.172D+01 Coeff: 0.865D-04-0.269D-03 0.647D-03-0.224D-02 0.558D-02-0.573D-02 Coeff: -0.127D-02 0.491D-02 0.524D-03 0.742D-02-0.101D+00 0.442D+00 Coeff: -0.107D+01 0.172D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=1.35D-06 DE=-4.98D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.340492630506873 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.13D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.340492630506873 IErMin=15 ErrMin= 2.13D-08 ErrMax= 2.13D-08 EMaxC= 1.00D-01 BMatC= 3.45D-14 BMatP= 3.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-04 0.232D-03-0.525D-03 0.154D-02-0.338D-02 0.340D-02 Coeff-Com: 0.230D-04-0.195D-02-0.255D-03-0.292D-02 0.409D-01-0.176D+00 Coeff-Com: 0.445D+00-0.945D+00 0.164D+01 Coeff: -0.737D-04 0.232D-03-0.525D-03 0.154D-02-0.338D-02 0.340D-02 Coeff: 0.230D-04-0.195D-02-0.255D-03-0.292D-02 0.409D-01-0.176D+00 Coeff: 0.445D+00-0.945D+00 0.164D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=3.78D-07 DE=-5.14D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.340492630506518 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.41D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.340492630506518 IErMin=16 ErrMin= 7.41D-09 ErrMax= 7.41D-09 EMaxC= 1.00D-01 BMatC= 3.06D-15 BMatP= 3.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.77D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.815D-06 0.217D-04-0.261D-03 0.934D-03-0.124D-02 0.619D-03 Coeff-Com: -0.860D-04 0.270D-03 0.113D-03-0.410D-02 0.179D-01-0.495D-01 Coeff-Com: 0.165D+00-0.570D+00 0.144D+01 Coeff: -0.815D-06 0.217D-04-0.261D-03 0.934D-03-0.124D-02 0.619D-03 Coeff: -0.860D-04 0.270D-03 0.113D-03-0.410D-02 0.179D-01-0.495D-01 Coeff: 0.165D+00-0.570D+00 0.144D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=8.36D-08 DE=-3.55D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.340492630506418 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.74D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.340492630506418 IErMin=16 ErrMin= 2.74D-09 ErrMax= 2.74D-09 EMaxC= 1.00D-01 BMatC= 4.10D-16 BMatP= 3.06D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.56D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.624D-05 0.899D-04-0.341D-03 0.466D-03-0.347D-03 0.218D-03 Coeff-Com: -0.155D-03 0.213D-03-0.810D-03 0.314D-02-0.669D-02-0.111D-01 Coeff-Com: 0.131D+00-0.703D+00 0.159D+01 Coeff: -0.624D-05 0.899D-04-0.341D-03 0.466D-03-0.347D-03 0.218D-03 Coeff: -0.155D-03 0.213D-03-0.810D-03 0.314D-02-0.669D-02-0.111D-01 Coeff: 0.131D+00-0.703D+00 0.159D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=3.76D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=5.09D-09 MaxDP=3.76D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.340492630506 A.U. after 18 cycles Convg = 0.5092D-08 -V/T = 1.0070 KE=-4.898034249203D+01 PE=-1.623295597657D+02 EE= 9.588499502544D+01 Leave Link 502 at Fri May 8 11:55:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:55:08 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.340492630506 ONIOM: gridpoint 2 method: high system: model energy: -230.491624184978 ONIOM: gridpoint 3 method: low system: real energy: 0.355172135452 ONIOM: extrapolated energy = -230.476944680032 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1104) and UGrDif(L=0.1789) is 83.27 degs Angle of Force (L=0.2971) and UGrDif(L=0.1789) is 43.19 degs Angle of Force (L=0.2971) and DerCp (L=0.1104) is 93.81 degs Conical Intersection: SCoef= 0.19344417 EDif= -0.01730840 (' Scaled Projected Gradient of iVec State. ') -0.0189354328 -0.0085340392 0.0046970014 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007962829 0.0032634857 -0.0015598910 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0760241495 -0.0061463741 -0.0180060944 0.0136272503 -0.0211819099 -0.0696747159 0.0500986753 0.0119382083 0.0487256009 -0.0706909782 -0.0588409012 -0.0257447173 0.0011644602 -0.0005043946 0.0016986578 -0.0424335018 -0.0101820130 0.0684251109 -0.0030817770 0.0006560374 -0.0007084370 -0.0115575419 0.0859000962 -0.0018770650 0.0032075131 -0.0006266636 -0.0089400134 0.0017809003 0.0042584680 0.0029645628 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:55:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018935433 0.008534039 -0.004697001 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.000796283 -0.003263486 0.001559891 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.076024149 0.006146374 0.018006094 26 6 -0.013627250 0.021181910 0.069674716 27 6 -0.050098675 -0.011938208 -0.048725601 28 6 0.070690978 0.058840901 0.025744717 29 1 -0.001164460 0.000504395 -0.001698658 30 6 0.042433502 0.010182013 -0.068425111 31 1 0.003081777 -0.000656037 0.000708437 32 6 0.011557542 -0.085900096 0.001877065 33 1 -0.003207513 0.000626664 0.008940013 34 1 -0.001780900 -0.004258468 -0.002964563 ------------------------------------------------------------------- Cartesian Forces: Max 0.085900096 RMS 0.019922505 Leave Link 716 at Fri May 8 11:55:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080841795 RMS 0.012736699 Search for a local minimum. Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- 0.00436 0.00456 0.00605 0.00690 0.01032 Eigenvalues --- 0.01308 0.01381 0.01598 0.01636 0.01867 Eigenvalues --- 0.02029 0.02155 0.02355 0.02868 0.03029 Eigenvalues --- 0.03397 0.03492 0.03731 0.03806 0.04077 Eigenvalues --- 0.04786 0.04832 0.04871 0.04915 0.05030 Eigenvalues --- 0.05154 0.05654 0.06071 0.06527 0.06773 Eigenvalues --- 0.07219 0.08303 0.08352 0.08385 0.08429 Eigenvalues --- 0.08638 0.08702 0.08863 0.09016 0.09376 Eigenvalues --- 0.10099 0.10323 0.11559 0.12347 0.12436 Eigenvalues --- 0.12525 0.12635 0.13067 0.15590 0.15652 Eigenvalues --- 0.15944 0.16024 0.16475 0.17267 0.17503 Eigenvalues --- 0.20609 0.21539 0.21722 0.22651 0.23485 Eigenvalues --- 0.27636 0.29181 0.29412 0.29733 0.30070 Eigenvalues --- 0.30174 0.30286 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.31766 0.32913 Eigenvalues --- 0.34498 0.36487 0.36490 0.36499 0.36568 Eigenvalues --- 0.38101 0.41553 0.44840 0.48348 0.66237 Eigenvalues --- 6.135181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 84.95 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.03565571 RMS(Int)= 0.00042429 Iteration 2 RMS(Cart)= 0.00064676 RMS(Int)= 0.00016235 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12196 0.00000 0.00000 0.00002 0.00002 2.12198 R2 2.12166 0.00000 0.00000 -0.00002 -0.00002 2.12164 R3 2.88834 0.00085 0.00000 0.00197 0.00195 2.89029 R4 2.93050 -0.01353 0.00000 0.02611 0.02622 2.95672 R5 2.11988 0.00000 0.00000 0.00002 0.00002 2.11990 R6 2.12060 0.00000 0.00000 -0.00001 -0.00001 2.12059 R7 2.88758 -0.00397 0.00000 0.00028 0.00026 2.88784 R8 2.12147 -0.00001 0.00000 -0.00005 -0.00005 2.12142 R9 2.12081 0.00000 0.00000 0.00000 0.00000 2.12082 R10 2.89857 -0.00562 0.00000 0.00292 0.00273 2.90130 R11 2.11865 0.00000 0.00000 0.00001 0.00001 2.11866 R12 2.12369 0.00001 0.00000 0.00004 0.00004 2.12373 R13 2.89496 -0.00487 0.00000 0.00332 0.00330 2.89827 R14 2.11855 0.00000 0.00000 -0.00001 -0.00001 2.11854 R15 2.12337 -0.00001 0.00000 -0.00004 -0.00004 2.12333 R16 2.90009 -0.00577 0.00000 0.00305 0.00287 2.90296 R17 2.12178 0.00000 0.00000 0.00003 0.00003 2.12182 R18 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R19 2.89019 -0.00457 0.00000 -0.00055 -0.00057 2.88962 R20 2.12060 0.00000 0.00000 0.00001 0.00001 2.12061 R21 2.11975 0.00000 0.00000 -0.00001 -0.00001 2.11974 R22 2.87912 -0.00085 0.00000 -0.00582 -0.00584 2.87328 R23 2.12179 0.00000 0.00000 -0.00003 -0.00003 2.12176 R24 2.12182 0.00000 0.00000 0.00003 0.00003 2.12185 R25 2.80780 0.00428 0.00000 0.00488 0.00499 2.81279 R26 2.78202 -0.07102 0.00000 -0.02283 -0.02290 2.75911 R27 2.79714 -0.06951 0.00000 -0.01966 -0.01963 2.77751 R28 3.08340 -0.06913 0.00000 0.01092 0.01102 3.09442 R29 2.02331 0.00123 0.00000 -0.00001 -0.00001 2.02329 R30 3.06483 -0.06887 0.00000 -0.01114 -0.01111 3.05373 R31 2.02101 0.00219 0.00000 0.00039 0.00039 2.02140 R32 3.02777 -0.08084 0.00000 -0.00525 -0.00509 3.02268 R33 2.03107 -0.00123 0.00000 -0.00066 -0.00066 2.03041 R34 2.93296 -0.05926 0.00000 -0.01457 -0.01459 2.91837 R35 2.03093 -0.00094 0.00000 -0.00005 -0.00005 2.03087 A1 1.87677 0.00155 0.00000 -0.00351 -0.00355 1.87322 A2 1.92809 -0.00306 0.00000 0.00236 0.00231 1.93039 A3 2.06645 -0.00066 0.00000 0.00412 0.00421 2.07067 A4 1.94425 -0.00267 0.00000 0.00866 0.00873 1.95298 A5 2.11871 -0.00338 0.00000 0.00615 0.00603 2.12474 A6 1.48890 0.00874 0.00000 -0.01948 -0.01945 1.46945 A7 1.87689 -0.00029 0.00000 -0.00544 -0.00550 1.87140 A8 1.90468 0.00156 0.00000 0.00601 0.00614 1.91082 A9 1.97313 -0.00208 0.00000 -0.00355 -0.00372 1.96941 A10 1.87526 -0.00032 0.00000 0.00040 0.00039 1.87565 A11 1.89241 0.00169 0.00000 -0.00265 -0.00253 1.88987 A12 1.93792 -0.00047 0.00000 0.00497 0.00490 1.94282 A13 1.89695 0.00056 0.00000 -0.00115 -0.00115 1.89580 A14 1.89286 0.00233 0.00000 -0.00034 -0.00036 1.89250 A15 1.99419 -0.00477 0.00000 0.00225 0.00228 1.99647 A16 1.86350 -0.00071 0.00000 0.00068 0.00069 1.86419 A17 1.90598 0.00061 0.00000 -0.00393 -0.00401 1.90197 A18 1.90593 0.00221 0.00000 0.00242 0.00248 1.90841 A19 1.88848 0.00298 0.00000 -0.00558 -0.00547 1.88301 A20 1.91370 0.00035 0.00000 0.00233 0.00228 1.91598 A21 1.99944 -0.00549 0.00000 0.00670 0.00657 2.00601 A22 1.85921 -0.00083 0.00000 -0.00060 -0.00061 1.85860 A23 1.88916 0.00248 0.00000 -0.00457 -0.00453 1.88464 A24 1.90848 0.00086 0.00000 0.00104 0.00105 1.90953 A25 1.87610 0.00238 0.00000 -0.00729 -0.00719 1.86891 A26 1.91308 0.00060 0.00000 0.00051 0.00055 1.91363 A27 2.01635 -0.00485 0.00000 0.01361 0.01329 2.02964 A28 1.85743 -0.00073 0.00000 -0.00198 -0.00204 1.85539 A29 1.87885 0.00275 0.00000 -0.00795 -0.00776 1.87109 A30 1.91482 0.00022 0.00000 0.00153 0.00149 1.91632 A31 1.91383 0.00067 0.00000 -0.00497 -0.00513 1.90869 A32 1.88091 0.00252 0.00000 -0.00067 -0.00067 1.88023 A33 2.03302 -0.00527 0.00000 0.01175 0.01202 2.04505 A34 1.85610 -0.00078 0.00000 -0.00099 -0.00096 1.85514 A35 1.90078 0.00073 0.00000 -0.00263 -0.00269 1.89809 A36 1.87081 0.00253 0.00000 -0.00342 -0.00353 1.86728 A37 1.91914 0.00084 0.00000 0.00754 0.00747 1.92660 A38 1.90800 0.00268 0.00000 0.00039 0.00051 1.90851 A39 1.96840 -0.00606 0.00000 -0.01807 -0.01825 1.95014 A40 1.87506 -0.00092 0.00000 0.00312 0.00307 1.87813 A41 1.89318 0.00295 0.00000 0.00834 0.00852 1.90170 A42 1.89763 0.00072 0.00000 -0.00040 -0.00052 1.89712 A43 1.91105 -0.00208 0.00000 0.00163 0.00143 1.91249 A44 1.94061 -0.00085 0.00000 0.01254 0.01268 1.95328 A45 1.81707 0.00520 0.00000 -0.02981 -0.02978 1.78728 A46 1.88235 0.00075 0.00000 0.00097 0.00090 1.88325 A47 1.93745 -0.00048 0.00000 0.00454 0.00458 1.94203 A48 1.97498 -0.00257 0.00000 0.00969 0.00958 1.98455 A49 2.14355 0.00460 0.00000 0.00267 0.00267 2.14621 A50 2.14541 0.00275 0.00000 -0.00379 -0.00430 2.14111 A51 1.98273 -0.00650 0.00000 0.00698 0.00674 1.98947 A52 2.02191 -0.00021 0.00000 -0.00305 -0.00296 2.01895 A53 2.15398 0.00117 0.00000 0.00769 0.00766 2.16165 A54 2.10646 -0.00111 0.00000 -0.00460 -0.00465 2.10182 A55 2.02865 -0.00148 0.00000 0.00263 0.00285 2.03149 A56 2.17703 -0.00105 0.00000 0.00269 0.00256 2.17959 A57 2.07548 0.00290 0.00000 -0.00578 -0.00589 2.06959 A58 2.04454 0.01417 0.00000 0.01008 0.00976 2.05431 A59 2.04065 0.00048 0.00000 -0.00218 -0.00312 2.03754 A60 2.17428 -0.01478 0.00000 0.00610 0.00526 2.17955 A61 2.06675 0.01091 0.00000 0.01714 0.01680 2.08355 A62 2.06989 -0.00389 0.00000 -0.00739 -0.00810 2.06180 A63 2.12378 -0.00730 0.00000 0.00248 0.00184 2.12562 A64 1.90288 0.01121 0.00000 -0.00279 -0.00297 1.89991 A65 1.96354 0.00831 0.00000 0.00630 0.00632 1.96986 A66 1.42829 -0.01926 0.00000 0.00295 0.00288 1.43117 D1 -2.64396 0.00061 0.00000 0.01811 0.01809 -2.62586 D2 -0.61490 0.00089 0.00000 0.01877 0.01876 -0.59613 D3 1.55088 -0.00003 0.00000 0.02720 0.02709 1.57797 D4 -0.55922 -0.00120 0.00000 0.02089 0.02089 -0.53833 D5 1.46984 -0.00092 0.00000 0.02155 0.02156 1.49140 D6 -2.64757 -0.00184 0.00000 0.02998 0.02989 -2.61768 D7 1.56922 -0.00167 0.00000 0.02084 0.02067 1.58989 D8 -2.68491 -0.00139 0.00000 0.02150 0.02134 -2.66357 D9 -0.51913 -0.00231 0.00000 0.02993 0.02967 -0.48946 D10 2.15492 -0.00891 0.00000 0.00292 0.00282 2.15774 D11 0.60388 0.00555 0.00000 -0.00141 -0.00135 0.60253 D12 -0.23581 -0.00593 0.00000 -0.00552 -0.00565 -0.24146 D13 -1.78685 0.00853 0.00000 -0.00985 -0.00981 -1.79666 D14 -2.19505 -0.00769 0.00000 -0.00456 -0.00472 -2.19976 D15 2.53710 0.00677 0.00000 -0.00889 -0.00888 2.52821 D16 -0.63487 0.00001 0.00000 -0.03629 -0.03634 -0.67121 D17 -2.65456 -0.00070 0.00000 -0.03631 -0.03635 -2.69091 D18 1.49843 -0.00204 0.00000 -0.04069 -0.04083 1.45760 D19 -2.71428 0.00053 0.00000 -0.02551 -0.02553 -2.73981 D20 1.54922 -0.00018 0.00000 -0.02553 -0.02554 1.52368 D21 -0.58098 -0.00152 0.00000 -0.02991 -0.03002 -0.61100 D22 1.51259 0.00017 0.00000 -0.02725 -0.02729 1.48530 D23 -0.50710 -0.00054 0.00000 -0.02726 -0.02730 -0.53440 D24 -2.63730 -0.00188 0.00000 -0.03165 -0.03178 -2.66907 D25 1.63666 0.00161 0.00000 -0.00496 -0.00493 1.63172 D26 -0.38453 0.00076 0.00000 -0.00240 -0.00239 -0.38692 D27 -2.53758 0.00336 0.00000 -0.01048 -0.01043 -2.54802 D28 -2.51817 -0.00050 0.00000 -0.00784 -0.00785 -2.52602 D29 1.74383 -0.00135 0.00000 -0.00528 -0.00531 1.73852 D30 -0.40923 0.00125 0.00000 -0.01336 -0.01336 -0.42258 D31 -0.48636 0.00023 0.00000 -0.00787 -0.00789 -0.49426 D32 -2.50754 -0.00062 0.00000 -0.00531 -0.00535 -2.51290 D33 1.62258 0.00198 0.00000 -0.01339 -0.01340 1.60919 D34 -1.29036 -0.00229 0.00000 0.03397 0.03387 -1.25649 D35 0.72159 -0.00155 0.00000 0.02793 0.02787 0.74946 D36 2.89518 -0.00445 0.00000 0.04077 0.04064 2.93583 D37 0.81821 -0.00027 0.00000 0.02789 0.02785 0.84606 D38 2.83015 0.00046 0.00000 0.02185 0.02185 2.85201 D39 -1.27943 -0.00243 0.00000 0.03469 0.03462 -1.24481 D40 2.83697 0.00056 0.00000 0.02523 0.02521 2.86218 D41 -1.43427 0.00130 0.00000 0.01920 0.01921 -1.41506 D42 0.73933 -0.00160 0.00000 0.03203 0.03198 0.77131 D43 -0.47022 0.00129 0.00000 -0.01811 -0.01812 -0.48834 D44 1.54317 0.00210 0.00000 -0.02224 -0.02229 1.52087 D45 -2.63824 0.00381 0.00000 -0.01939 -0.01937 -2.65761 D46 -2.56636 -0.00066 0.00000 -0.01168 -0.01167 -2.57803 D47 -0.55298 0.00014 0.00000 -0.01582 -0.01584 -0.56882 D48 1.54880 0.00185 0.00000 -0.01297 -0.01292 1.53588 D49 1.70247 -0.00142 0.00000 -0.00577 -0.00581 1.69667 D50 -2.56733 -0.00061 0.00000 -0.00991 -0.00998 -2.57731 D51 -0.46555 0.00110 0.00000 -0.00706 -0.00706 -0.47261 D52 -2.50555 -0.00251 0.00000 -0.02645 -0.02660 -2.53215 D53 -0.45104 -0.00154 0.00000 -0.01801 -0.01813 -0.46916 D54 1.66221 -0.00277 0.00000 -0.03022 -0.03032 1.63188 D55 1.60295 -0.00001 0.00000 -0.02645 -0.02653 1.57642 D56 -2.62572 0.00095 0.00000 -0.01801 -0.01806 -2.64378 D57 -0.51248 -0.00027 0.00000 -0.03022 -0.03025 -0.54274 D58 -0.39839 -0.00078 0.00000 -0.02222 -0.02226 -0.42066 D59 1.65612 0.00019 0.00000 -0.01378 -0.01379 1.64233 D60 -2.51382 -0.00104 0.00000 -0.02598 -0.02599 -2.53981 D61 1.41935 -0.00024 0.00000 0.02967 0.02950 1.44885 D62 -2.78554 -0.00116 0.00000 0.03969 0.03953 -2.74601 D63 -0.65338 -0.00150 0.00000 0.03975 0.03937 -0.61401 D64 -0.71077 0.00060 0.00000 0.02610 0.02612 -0.68465 D65 1.36753 -0.00033 0.00000 0.03613 0.03615 1.40368 D66 -2.78349 -0.00067 0.00000 0.03619 0.03599 -2.74750 D67 -2.74470 -0.00031 0.00000 0.01807 0.01806 -2.72664 D68 -0.66641 -0.00123 0.00000 0.02809 0.02809 -0.63831 D69 1.46576 -0.00157 0.00000 0.02815 0.02793 1.49369 D70 1.63794 0.00194 0.00000 -0.00093 -0.00113 1.63681 D71 -1.33088 -0.00374 0.00000 -0.04531 -0.04535 -1.37624 D72 -0.41666 0.00167 0.00000 0.01183 0.01166 -0.40499 D73 2.89771 -0.00401 0.00000 -0.03256 -0.03256 2.86514 D74 -2.53594 0.00287 0.00000 0.00033 0.00014 -2.53580 D75 0.77843 -0.00281 0.00000 -0.04405 -0.04409 0.73434 D76 -2.95583 -0.00354 0.00000 -0.05448 -0.05459 -3.01042 D77 0.22926 0.00036 0.00000 -0.05562 -0.05582 0.17344 D78 0.02762 0.00239 0.00000 -0.01480 -0.01483 0.01279 D79 -3.07047 0.00629 0.00000 -0.01594 -0.01606 -3.08653 D80 2.93707 0.00684 0.00000 0.05123 0.05132 2.98839 D81 -0.13498 0.00038 0.00000 0.05922 0.05931 -0.07567 D82 -0.04619 0.00071 0.00000 0.01083 0.01098 -0.03522 D83 -3.11824 -0.00574 0.00000 0.01883 0.01897 -3.09927 D84 0.80362 0.00938 0.00000 0.00108 0.00086 0.80448 D85 -2.55931 0.00679 0.00000 0.06618 0.06590 -2.49341 D86 -2.38019 0.00566 0.00000 0.00252 0.00237 -2.37782 D87 0.54006 0.00307 0.00000 0.06761 0.06742 0.60748 D88 -0.80136 -0.00905 0.00000 0.00259 0.00263 -0.79872 D89 2.56387 -0.00675 0.00000 -0.05690 -0.05677 2.50710 D90 2.27495 -0.00315 0.00000 -0.00459 -0.00450 2.27045 D91 -0.64301 -0.00085 0.00000 -0.06408 -0.06391 -0.70692 D92 3.04833 -0.00300 0.00000 0.01348 0.01347 3.06180 D93 -1.29632 -0.00049 0.00000 0.02113 0.02111 -1.27521 D94 0.14677 -0.00274 0.00000 -0.05603 -0.05630 0.09047 D95 2.08531 -0.00023 0.00000 -0.04838 -0.04866 2.03665 D96 -3.11374 0.00546 0.00000 -0.02117 -0.02132 -3.13506 D97 1.29704 0.00099 0.00000 -0.01916 -0.01911 1.27793 D98 -0.20302 0.00364 0.00000 0.03901 0.03911 -0.16391 D99 -2.07542 -0.00082 0.00000 0.04102 0.04131 -2.03410 Item Value Threshold Converged? Maximum Force 0.080842 0.000450 NO RMS Force 0.012737 0.000300 NO Maximum Displacement 0.158132 0.001800 NO RMS Displacement 0.035724 0.001200 NO Predicted change in Energy=-3.910438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:55:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030115 0.280398 0.826280 2 1 0 -3.322208 0.345527 1.908568 3 1 0 -3.736239 -0.439083 0.332064 4 6 0 -3.074104 1.662550 0.172816 5 1 0 -3.320242 1.509888 -0.910951 6 1 0 -3.906034 2.264308 0.625633 7 6 0 -1.740494 2.403428 0.261775 8 1 0 -1.281962 2.196927 1.265447 9 1 0 -1.943695 3.506319 0.218498 10 6 0 -0.732692 2.028609 -0.834125 11 1 0 -0.851754 2.759377 -1.676009 12 1 0 -0.984613 1.016368 -1.252332 13 6 0 0.736717 2.047360 -0.395131 14 1 0 1.028674 3.122254 -0.267897 15 1 0 0.834272 1.571877 0.618240 16 6 0 1.745014 1.414488 -1.366034 17 1 0 1.231888 0.618182 -1.968790 18 1 0 2.060831 2.206869 -2.095267 19 6 0 3.021865 0.828137 -0.762667 20 1 0 3.888985 0.981076 -1.458365 21 1 0 3.258166 1.360145 0.196178 22 6 0 2.877042 -0.657431 -0.472919 23 1 0 3.073834 -1.244377 -1.409624 24 1 0 3.602698 -1.004279 0.310584 25 6 0 1.451641 -0.764763 -0.057898 26 6 0 0.376163 -1.096760 -0.987898 27 6 0 0.986174 -0.392698 1.285679 28 6 0 -1.142636 -0.980459 -0.386964 29 1 0 0.538070 -1.435407 -1.990626 30 6 0 -0.614085 -0.359104 1.507887 31 1 0 1.620940 -0.082846 2.088973 32 6 0 -1.510862 0.328541 0.455317 33 1 0 -1.850582 -1.718730 -0.715912 34 1 0 -1.000684 -0.681174 2.457506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122902 0.000000 3 H 1.122726 1.808978 0.000000 4 C 1.529475 2.192929 2.209218 0.000000 5 H 2.147973 3.050480 2.348750 1.121802 0.000000 6 H 2.177933 2.380860 2.724580 1.122169 1.809252 7 C 2.547360 3.073874 3.473875 1.528179 2.160857 8 H 2.630968 2.829115 3.720649 2.165912 3.059953 9 H 3.457784 3.840213 4.335009 2.163191 2.675121 10 C 3.330366 4.130463 4.058423 2.574906 2.640149 11 H 4.141503 4.977852 4.752132 3.091929 2.870534 12 H 3.007716 3.988191 3.492863 2.610473 2.411486 13 C 4.336245 4.967709 5.168998 3.872079 4.124786 14 H 5.074164 5.601552 5.978919 4.376957 4.682554 15 H 4.079790 4.521638 5.001543 3.934721 4.427443 16 C 5.375337 6.127188 6.030207 5.064927 5.086552 17 H 5.107953 5.987324 5.576202 4.921255 4.757736 18 H 6.177739 6.962212 6.819019 5.639862 5.553767 19 C 6.281021 6.900411 6.962489 6.223521 6.380367 20 H 7.320143 7.983825 7.960309 7.183994 7.249293 21 H 6.411346 6.874813 7.223392 6.339530 6.672601 22 C 6.120616 6.716257 6.665670 6.419924 6.579929 23 H 6.677005 7.378858 7.075243 6.982226 6.979889 24 H 6.775732 7.233937 7.360700 7.191011 7.465941 25 C 4.686178 5.281039 5.212700 5.140763 5.354680 26 C 4.097625 4.914027 4.368831 4.567865 4.523709 27 C 4.098131 4.415328 4.817957 4.684908 5.195212 28 C 2.573771 3.431945 2.745336 3.321057 3.349382 29 H 4.859103 5.768638 4.965608 5.227391 4.972628 30 C 2.590512 2.826832 3.337185 3.452708 4.082547 31 H 4.833079 4.964953 5.649159 5.362975 5.995967 32 C 1.564628 2.322327 2.357274 2.074394 2.556585 33 H 2.786784 3.648937 2.508277 3.704038 3.552734 34 H 2.775628 2.597098 3.472660 3.874522 4.639785 6 7 8 9 10 6 H 0.000000 7 C 2.200298 0.000000 8 H 2.701788 1.122609 0.000000 9 H 2.357780 1.122288 1.802359 0.000000 10 C 3.500936 1.535302 2.176747 2.181323 0.000000 11 H 3.856330 2.161381 3.025490 2.310717 1.121146 12 H 3.690367 2.188107 2.796667 3.046807 1.123830 13 C 4.758588 2.587447 2.618196 3.112829 1.533698 14 H 5.087811 2.909563 2.923424 3.036291 2.149205 15 H 4.790618 2.729096 2.299567 3.408659 2.184798 16 C 6.051717 3.971968 4.086500 4.526927 2.607508 17 H 5.986570 4.122813 4.390008 4.817665 2.671394 18 H 6.558207 4.477092 4.740122 4.803988 3.070183 19 C 7.210115 5.119677 4.950733 5.726441 3.942453 20 H 8.170193 6.055824 5.969601 6.573346 4.779843 21 H 7.233789 5.106794 4.738808 5.627247 4.175561 22 C 7.466827 5.588405 5.335409 6.407368 4.513918 23 H 8.072899 6.267201 6.162104 7.098977 5.053045 24 H 8.195363 6.337551 5.917717 7.149576 5.413351 25 C 6.192509 4.508808 4.242102 5.463226 3.629981 26 C 5.677805 4.277059 4.321494 5.293908 3.319809 27 C 5.606161 4.037501 3.442528 4.992528 3.648396 28 C 4.380666 3.496997 3.584083 4.597766 3.069608 29 H 6.346870 5.000182 5.206570 5.954833 3.866747 30 C 4.300883 3.233137 2.652947 4.286243 3.346679 31 H 6.180448 4.562833 3.781851 5.393273 4.306080 32 C 3.084323 2.096508 2.049285 3.215851 2.271220 33 H 4.678592 4.237945 4.425097 5.308760 3.912314 34 H 4.524674 3.857891 3.127872 4.841231 4.271952 11 12 13 14 15 11 H 0.000000 12 H 1.798676 0.000000 13 C 2.161217 2.181907 0.000000 14 H 2.377072 3.075255 1.121082 0.000000 15 H 3.084870 2.667579 1.123620 1.796301 0.000000 16 C 2.940751 2.760850 1.536178 2.153024 2.188964 17 H 3.002000 2.363206 2.182693 3.033927 2.785742 18 H 2.994026 3.376768 2.160830 2.289664 3.044796 19 C 4.423665 4.040677 2.616007 3.079055 2.691768 20 H 5.067971 4.878079 3.493454 3.766064 3.740669 21 H 4.728042 4.496392 2.679481 2.879414 2.469459 22 C 5.198646 4.280358 3.450063 4.212424 3.214553 23 H 5.613488 4.648300 4.162552 4.955167 4.130273 24 H 6.160666 5.250633 4.245513 4.897807 3.794129 25 C 4.510374 3.245679 2.921109 3.915597 2.509620 26 C 4.105005 2.527240 3.219761 4.329463 3.148200 27 C 4.699484 3.508699 2.973421 3.843213 2.080409 28 C 3.966437 2.182006 3.563667 4.643384 3.381275 29 H 4.430215 2.979067 3.835978 4.897015 3.992201 30 C 4.463027 3.106127 3.352195 4.239330 2.572528 31 H 5.326119 4.377385 3.389749 4.022223 2.349470 32 C 3.299385 1.914709 2.954524 3.844101 2.659339 33 H 4.687525 2.918631 4.580442 5.650306 4.451573 34 H 5.380104 4.079804 4.312887 5.100214 3.438925 16 17 18 19 20 16 C 0.000000 17 H 1.122817 0.000000 18 H 1.122225 1.796405 0.000000 19 C 1.529120 2.168601 2.144834 0.000000 20 H 2.189288 2.729906 2.291367 1.122178 0.000000 21 H 2.175566 3.056697 2.720529 1.121720 1.810839 22 C 2.524280 2.563464 3.391523 1.520473 2.163293 23 H 2.972747 2.678535 3.661609 2.171766 2.370545 24 H 3.480298 3.667242 4.298482 2.201587 2.674467 25 C 2.558597 2.369037 3.654118 2.345129 3.309064 26 C 2.884979 2.153007 3.870185 3.279587 4.108364 27 C 3.297475 3.416698 4.398117 3.135315 4.224138 28 C 3.877224 3.270503 4.831103 4.555791 5.505699 29 H 3.157329 2.167738 3.949167 3.577813 4.165491 30 C 4.119514 4.055859 5.169344 4.448043 5.556291 31 H 3.767555 4.136211 4.790007 3.305198 4.342760 32 C 3.885528 3.671903 4.773949 4.720031 5.765963 33 H 4.813317 4.066016 5.710700 5.498132 6.386142 34 H 5.152680 5.124920 6.200114 5.369212 6.481202 21 22 23 24 25 21 H 0.000000 22 C 2.159527 0.000000 23 H 3.065308 1.122786 0.000000 24 H 2.392131 1.122835 1.815616 0.000000 25 C 2.800593 1.488466 2.165341 2.195493 0.000000 26 C 3.967916 2.590870 2.734423 3.479243 1.460060 27 C 3.069433 2.595792 3.514021 2.858503 1.469793 28 C 5.018519 4.033552 4.346734 4.796387 2.623944 29 H 4.471705 2.894731 2.608477 3.856602 2.240493 30 C 4.435169 4.024992 4.785010 4.430693 2.623636 31 H 2.888842 2.910538 3.962352 2.817636 2.258922 32 C 4.886204 4.592109 5.193410 5.286383 3.199239 33 H 6.034127 4.851374 4.995609 5.594854 3.499673 34 H 5.236257 4.860526 5.645670 5.089675 3.513993 26 27 28 29 30 26 C 0.000000 27 C 2.457024 0.000000 28 C 1.637497 2.770384 0.000000 29 H 1.070681 3.467306 2.367167 0.000000 30 C 2.784541 1.615962 2.062985 3.837379 0.000000 31 H 3.470536 1.069680 3.817502 4.432285 2.325793 32 C 2.770418 2.728530 1.599534 3.645857 1.544334 33 H 2.327921 3.716438 1.074448 2.722283 2.884924 34 H 3.733528 2.324651 2.863692 4.766813 1.074692 31 32 33 34 31 H 0.000000 32 C 3.556157 0.000000 33 H 4.753415 2.382962 0.000000 34 H 2.714171 2.299688 3.445204 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): 1.2850403 0.5743705 0.4744194 Leave Link 202 at Fri May 8 11:55:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 11:55:12 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= 443.248413444 ECS= 5.218642336 EG= 0.675077000 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 449.142132780 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 525.1501620232 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:55:12 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 11:55:12 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 11:55:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 11:55:12 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= 0.377624619177141 DIIS: error= 2.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.377624619177141 IErMin= 1 ErrMin= 2.78D-03 ErrMax= 2.78D-03 EMaxC= 1.00D-01 BMatC= 9.52D-04 BMatP= 9.52D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.84D-04 MaxDP=7.48D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.374233023081615 Delta-E= -0.003391596096 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.374233023081615 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 9.52D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.486D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.481D+00 0.148D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.09D-04 MaxDP=5.20D-03 DE=-3.39D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.373513726902729 Delta-E= -0.000719296179 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.373513726902729 IErMin= 3 ErrMin= 2.15D-04 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 5.79D-06 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: 0.150D+00-0.585D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.149D+00-0.584D+00 0.143D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.51D-03 DE=-7.19D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.373469113005740 Delta-E= -0.000044613897 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.373469113005740 IErMin= 4 ErrMin= 6.48D-05 ErrMax= 6.48D-05 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 5.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02 0.119D-01-0.226D+00 0.121D+01 Coeff: 0.236D-02 0.119D-01-0.226D+00 0.121D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=4.60D-04 DE=-4.46D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.373464839192366 Delta-E= -0.000004273813 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.373464839192366 IErMin= 5 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 4.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-01 0.774D-01-0.986D-01-0.649D+00 0.169D+01 Coeff: -0.218D-01 0.774D-01-0.986D-01-0.649D+00 0.169D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=3.47D-04 DE=-4.27D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.373463432467815 Delta-E= -0.000001406725 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.373463432467815 IErMin= 6 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01-0.535D-01 0.110D+00 0.136D+00-0.833D+00 0.163D+01 Coeff: 0.141D-01-0.535D-01 0.110D+00 0.136D+00-0.833D+00 0.163D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.85D-04 DE=-1.41D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.373463183523427 Delta-E= -0.000000248944 Rises=F Damp=F DIIS: error= 7.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.373463183523427 IErMin= 7 ErrMin= 7.83D-06 ErrMax= 7.83D-06 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.121D-01-0.268D-01-0.182D-01 0.225D+00-0.811D+00 Coeff-Com: 0.162D+01 Coeff: -0.310D-02 0.121D-01-0.268D-01-0.182D-01 0.225D+00-0.811D+00 Coeff: 0.162D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=8.50D-06 MaxDP=1.19D-04 DE=-2.49D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.373463088854351 Delta-E= -0.000000094669 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.373463088854351 IErMin= 8 ErrMin= 6.73D-06 ErrMax= 6.73D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 4.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.696D-02-0.115D-01-0.456D-01 0.144D+00-0.156D+00 Coeff-Com: -0.473D+00 0.154D+01 Coeff: -0.191D-02 0.696D-02-0.115D-01-0.456D-01 0.144D+00-0.156D+00 Coeff: -0.473D+00 0.154D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=1.23D-04 DE=-9.47D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.373463024910052 Delta-E= -0.000000063944 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.373463024910052 IErMin= 9 ErrMin= 5.75D-06 ErrMax= 5.75D-06 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-03-0.184D-02 0.398D-02 0.186D-02-0.199D-01 0.610D-01 Coeff-Com: -0.613D-01-0.604D+00 0.162D+01 Coeff: 0.474D-03-0.184D-02 0.398D-02 0.186D-02-0.199D-01 0.610D-01 Coeff: -0.613D-01-0.604D+00 0.162D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=1.22D-04 DE=-6.39D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.373462975044049 Delta-E= -0.000000049866 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.373462975044049 IErMin=10 ErrMin= 4.83D-06 ErrMax= 4.83D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-03 0.956D-03-0.103D-02-0.128D-01 0.385D-01-0.824D-01 Coeff-Com: 0.236D+00-0.483D+00-0.524D+00 0.183D+01 Coeff: -0.276D-03 0.956D-03-0.103D-02-0.128D-01 0.385D-01-0.824D-01 Coeff: 0.236D+00-0.483D+00-0.524D+00 0.183D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=1.59D-04 DE=-4.99D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.373462924475234 Delta-E= -0.000000050569 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.373462924475234 IErMin=11 ErrMin= 3.66D-06 ErrMax= 3.66D-06 EMaxC= 1.00D-01 BMatC= 9.33D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-03 0.152D-02-0.224D-02-0.148D-01 0.531D-01-0.125D+00 Coeff-Com: 0.235D+00-0.219D+00-0.356D+00 0.149D+00 0.128D+01 Coeff: -0.440D-03 0.152D-02-0.224D-02-0.148D-01 0.531D-01-0.125D+00 Coeff: 0.235D+00-0.219D+00-0.356D+00 0.149D+00 0.128D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=1.24D-04 DE=-5.06D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.373462894438035 Delta-E= -0.000000030037 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.373462894438035 IErMin=12 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 9.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.895D-03-0.156D-02-0.475D-02 0.221D-01-0.603D-01 Coeff-Com: 0.131D+00-0.972D-01-0.127D+00-0.459D+00 0.404D-01 0.156D+01 Coeff: -0.263D-03 0.895D-03-0.156D-02-0.475D-02 0.221D-01-0.603D-01 Coeff: 0.131D+00-0.972D-01-0.127D+00-0.459D+00 0.404D-01 0.156D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.88D-04 DE=-3.00D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.373462866500859 Delta-E= -0.000000027937 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.373462866500859 IErMin=13 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 5.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-03 0.101D-02-0.158D-02-0.641D-02 0.258D-01-0.659D-01 Coeff-Com: 0.124D+00-0.101D+00-0.510D-01-0.480D-01-0.406D+00 0.959D+00 Coeff-Com: 0.570D+00 Coeff: -0.292D-03 0.101D-02-0.158D-02-0.641D-02 0.258D-01-0.659D-01 Coeff: 0.124D+00-0.101D+00-0.510D-01-0.480D-01-0.406D+00 0.959D+00 Coeff: 0.570D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.24D-05 DE=-2.79D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.373462863028863 Delta-E= -0.000000003472 Rises=F Damp=F DIIS: error= 9.93D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.373462863028863 IErMin=14 ErrMin= 9.93D-07 ErrMax= 9.93D-07 EMaxC= 1.00D-01 BMatC= 9.11D-11 BMatP= 4.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.958D-03 0.188D-02 0.339D-02-0.175D-01 0.440D-01 Coeff-Com: -0.585D-01 0.111D-01-0.144D-01-0.368D-01 0.337D-01-0.465D+00 Coeff-Com: -0.400D-01 0.154D+01 Coeff: 0.264D-03-0.958D-03 0.188D-02 0.339D-02-0.175D-01 0.440D-01 Coeff: -0.585D-01 0.111D-01-0.144D-01-0.368D-01 0.337D-01-0.465D+00 Coeff: -0.400D-01 0.154D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=1.28D-04 DE=-3.47D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.373462856755396 Delta-E= -0.000000006273 Rises=F Damp=F DIIS: error= 8.37D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.373462856755396 IErMin=15 ErrMin= 8.37D-07 ErrMax= 8.37D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 9.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.855D-03 0.180D-02 0.167D-02-0.129D-01 0.352D-01 Coeff-Com: -0.478D-01 0.113D-01 0.124D-02-0.284D-01 0.140D-01-0.345D+00 Coeff-Com: -0.171D+00 0.125D+01 0.293D+00 Coeff: 0.233D-03-0.855D-03 0.180D-02 0.167D-02-0.129D-01 0.352D-01 Coeff: -0.478D-01 0.113D-01 0.124D-02-0.284D-01 0.140D-01-0.345D+00 Coeff: -0.171D+00 0.125D+01 0.293D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=4.77D-06 DE=-6.27D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.373462856269271 Delta-E= -0.000000000486 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.373462856269271 IErMin=16 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 9.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-04 0.236D-03-0.487D-03-0.805D-03 0.443D-02-0.131D-01 Coeff-Com: 0.183D-01 0.109D-01-0.413D-02 0.172D-01-0.245D-01 0.142D+00 Coeff-Com: 0.646D-01-0.693D+00-0.792D-01 0.156D+01 Coeff: -0.652D-04 0.236D-03-0.487D-03-0.805D-03 0.443D-02-0.131D-01 Coeff: 0.183D-01 0.109D-01-0.413D-02 0.172D-01-0.245D-01 0.142D+00 Coeff: 0.646D-01-0.693D+00-0.792D-01 0.156D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.04D-05 DE=-4.86D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.373462856121250 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.373462856121250 IErMin=17 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 5.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.139D-03-0.277D-03-0.496D-03 0.271D-02-0.842D-02 Coeff-Com: 0.122D-01 0.522D-02 0.159D-02 0.633D-02-0.141D-01 0.110D+00 Coeff-Com: 0.434D-01-0.485D+00-0.865D-01 0.989D+00 0.424D+00 Coeff: -0.397D-04 0.139D-03-0.277D-03-0.496D-03 0.271D-02-0.842D-02 Coeff: 0.122D-01 0.522D-02 0.159D-02 0.633D-02-0.141D-01 0.110D+00 Coeff: 0.434D-01-0.485D+00-0.865D-01 0.989D+00 0.424D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=4.87D-07 DE=-1.48D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.373462856111246 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.28D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.373462856111246 IErMin=18 ErrMin= 5.28D-08 ErrMax= 5.28D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 2.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04-0.812D-04 0.190D-03-0.477D-04-0.752D-03 0.306D-02 Coeff-Com: -0.590D-02 0.158D-03 0.182D-02-0.173D-02 0.311D-02-0.425D-01 Coeff-Com: -0.164D-01 0.193D+00 0.377D-01-0.528D+00-0.128D+00 0.148D+01 Coeff: 0.222D-04-0.812D-04 0.190D-03-0.477D-04-0.752D-03 0.306D-02 Coeff: -0.590D-02 0.158D-03 0.182D-02-0.173D-02 0.311D-02-0.425D-01 Coeff: -0.164D-01 0.193D+00 0.377D-01-0.528D+00-0.128D+00 0.148D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.88D-08 MaxDP=6.97D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.373462856110450 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.373462856110450 IErMin=19 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 2.07D-14 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-05-0.645D-05 0.977D-05 0.431D-04-0.143D-03 0.192D-03 Coeff-Com: -0.119D-03 0.101D-02-0.691D-03-0.976D-04-0.637D-03 0.101D-01 Coeff-Com: 0.440D-02-0.470D-01-0.118D-01 0.147D+00 0.450D-01-0.667D+00 Coeff-Com: 0.152D+01 Coeff: 0.153D-05-0.645D-05 0.977D-05 0.431D-04-0.143D-03 0.192D-03 Coeff: -0.119D-03 0.101D-02-0.691D-03-0.976D-04-0.637D-03 0.101D-01 Coeff: 0.440D-02-0.470D-01-0.118D-01 0.147D+00 0.450D-01-0.667D+00 Coeff: 0.152D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=2.25D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.373462856108517 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.17D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.373462856108517 IErMin=20 ErrMin= 6.17D-09 ErrMax= 6.17D-09 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 2.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.87D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.87D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.87D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.93D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.96D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.166D-03 0.543D-03-0.429D-03 0.345D-03 0.239D-03-0.374D-03 Coeff-Com: 0.158D-02 0.776D-03-0.756D-02-0.577D-04 0.151D-01-0.280D-03 Coeff-Com: 0.513D-01-0.559D+00 0.150D+01 Coeff: -0.166D-03 0.543D-03-0.429D-03 0.345D-03 0.239D-03-0.374D-03 Coeff: 0.158D-02 0.776D-03-0.756D-02-0.577D-04 0.151D-01-0.280D-03 Coeff: 0.513D-01-0.559D+00 0.150D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=1.04D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=5.27D-09 MaxDP=1.04D-07 DE=-1.93D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.373462856109 A.U. after 21 cycles Convg = 0.5274D-08 -V/T = 1.0030 KE=-1.237971950662D+02 PE=-8.756821770020D+02 EE= 4.747026729012D+02 Leave Link 502 at Fri May 8 11:55:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:55:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:55:13 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.1552663076 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:55:13 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 3.015D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:55:13 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 11:55:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.777477696990 Leave Link 401 at Fri May 8 11:55:14 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 11:55:18 2009, MaxMem= 157286400 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000178 CU -0.000373 UV -0.000222 TOTAL -230.492926 ITN= 1 MaxIt= 64 E= -230.4921535097 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4928538337 DE=-7.00D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4929017525 DE=-4.79D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4928638002 DE= 3.80D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4928395197 DE= 2.43D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4928212632 DE= 1.83D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4928092654 DE= 1.20D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4928016612 DE= 7.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4927970286 DE= 4.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4927941851 DE= 2.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4927924530 DE= 1.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4927913876 DE= 1.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4927907305 DE= 6.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4927903208 DE= 4.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4927900634 DE= 2.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4927898998 DE= 1.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4927897946 DE= 1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4927897261 DE= 6.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4927896811 DE= 4.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4927896510 DE= 3.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4927896307 DE= 2.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4927896168 DE= 1.39D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.4927896072 DE= 9.59D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5127657735 ( 4) 0.8283984 ( 20) 0.2563880 ( 6)-0.2456573 ( 47)-0.1736342 ( 37) 0.1347731 ( 22) 0.1315870 ( 5)-0.1140298 ( 137)-0.1044595 ( 7)-0.1003264 ( 58) 0.0958949 ( 1)-0.0955943 ( 24) 0.0941318 ( 113) 0.0756154 ( 71)-0.0722211 ( 106) 0.0696882 ( 21)-0.0660583 ( 70)-0.0615455 ( 32)-0.0592315 ( 45) 0.0436768 ( 66) 0.0419865 ( 19)-0.0412232 ( 166)-0.0403226 ( 2)-0.0382977 ( 76) 0.0372556 ( 13) 0.0367607 ( 125)-0.0354684 ( 26) 0.0347046 ( 149) 0.0319367 ( 107)-0.0316398 ( 108)-0.0315757 ( 39)-0.0303110 ( 154)-0.0295594 ( 109)-0.0291579 ( 99)-0.0281251 ( 72)-0.0280212 ( 173)-0.0266990 ( 63) 0.0255699 ( 52)-0.0253013 ( 3) 0.0250260 ( 132) 0.0234779 ( 68) 0.0230752 ( 168)-0.0227361 ( 28) 0.0224469 ( 31) 0.0217333 ( 103) 0.0212554 ( 150) 0.0196395 ( 123)-0.0191927 ( 151) 0.0180662 ( 86)-0.0180599 ( 102)-0.0178878 ( ( 2) EIGENVALUE -230.4927896005 ( 1) 0.7656641 ( 13)-0.2552997 ( 3)-0.2525900 ( 2) 0.2318021 ( 9)-0.2311425 ( 31)-0.2089360 ( 64) 0.1453955 ( 4) 0.0958965 ( 101)-0.0848373 ( 23) 0.0842292 ( 36) 0.0827758 ( 17) 0.0806687 ( 30)-0.0737392 ( 67) 0.0722434 ( 41) 0.0686757 ( 78)-0.0644860 ( 48)-0.0605858 ( 69)-0.0577499 ( 43)-0.0566337 ( 6)-0.0555800 ( 105)-0.0548263 ( 33) 0.0502619 ( 73) 0.0484964 ( 88) 0.0444231 ( 62)-0.0439879 ( 160) 0.0415953 ( 84) 0.0409958 ( 57)-0.0409316 ( 85) 0.0401571 ( 152) 0.0377485 ( 171) 0.0370891 ( 42)-0.0352413 ( 135) 0.0319848 ( 142)-0.0317300 ( 50)-0.0311325 ( 38)-0.0309057 ( 126)-0.0281607 ( 55)-0.0264192 ( 120)-0.0261259 ( 60)-0.0260251 ( 22) 0.0259620 ( 53)-0.0259562 ( 34)-0.0247454 ( 46) 0.0245071 ( 95)-0.0244958 ( 51)-0.0243377 ( 93) 0.0241121 ( 116) 0.0238342 ( 90)-0.0214003 ( 131)-0.0204970 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189957D+01 2 -0.155994D-02 0.166291D+01 3 0.782570D-03 0.613440D-01 0.166378D+01 4 0.542673D-01 -0.185656D+00 0.393053D+00 0.355481D+00 5 0.126230D-01 0.435085D+00 -0.835919D-01 -0.364902D-01 0.313193D+00 6 -0.174138D-02 -0.203034D-01 -0.753657D-01 0.297922D-01 -0.229988D-02 6 6 0.105066D+00 Density Matrix for State 1 1 2 3 4 5 1 0.188711D+01 2 0.155991D-02 0.959483D+00 3 -0.782586D-03 -0.613440D-01 0.178984D+01 4 -0.542673D-01 0.185656D+00 -0.393053D+00 0.102516D+01 5 -0.126230D-01 -0.435085D+00 0.835920D-01 0.364902D-01 0.216857D+00 6 0.174134D-02 0.203034D-01 0.753657D-01 -0.297922D-01 0.229990D-02 6 6 0.121544D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.189334D+01 2 -0.137753D-07 0.131120D+01 3 -0.805223D-08 -0.553380D-10 0.172681D+01 4 -0.107963D-07 -0.445142D-08 -0.442781D-07 0.690322D+00 5 0.125091D-07 -0.662610D-07 0.172101D-07 0.599227D-08 0.265025D+00 6 -0.161331D-07 -0.932617D-08 0.150090D-07 -0.174821D-07 0.886335D-08 6 6 0.113305D+00 MCSCF converged. Leave Link 510 at Fri May 8 11:58:00 2009, MaxMem= 157286400 cpu: 161.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 11:58:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 11:58:00 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0199762 Derivative Coupling 0.0007446624 0.0012331037 0.0036444702 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002809522 0.0002283213 0.0009235498 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0089299660 0.0127029484 0.0355058096 -0.0399355858 -0.0046201383 -0.0094823875 0.0249912490 -0.0087431620 -0.0265222852 0.0333379214 -0.0209808090 -0.0398170699 0.0012980539 -0.0062136556 0.0021305508 -0.0441146313 0.0165247880 -0.0101603130 -0.0014045689 0.0048431801 -0.0009265106 0.0150563709 -0.0003694341 0.0416208109 -0.0016849050 0.0045359655 -0.0009489574 0.0025005151 0.0008588920 0.0040323323 Unscaled Gradient Difference 0.0009857145 -0.0018166255 0.0019449125 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002007845 0.0008140231 0.0004336643 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0104323228 -0.0101605356 0.0178124643 0.0047900196 0.0020317959 -0.0124012866 0.0363868666 0.0024821099 -0.0160283438 0.0139924033 -0.0139706928 0.0801709551 0.0019424896 0.0065085702 -0.0023020399 -0.0657509358 -0.0576138094 -0.0717502585 0.0009019806 0.0116965627 -0.0044884953 -0.0061718111 0.0908299175 -0.0047594790 0.0052263337 -0.0094480944 0.0214522128 -0.0025345993 -0.0213532217 -0.0100843060 Gradient of iOther State -0.0317930516 -0.0129748770 0.0061121817 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0027056125 0.0029030840 -0.0019543267 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0637730003 -0.0115620772 -0.0256621496 0.0336548628 -0.0171643479 -0.0641113504 0.0444609113 0.0128859841 0.0507732161 -0.0808380777 -0.0512147734 -0.0093110451 0.0005196306 0.0021014242 0.0006706010 -0.0303946588 -0.0159715658 0.0644396013 -0.0028636865 0.0002765485 -0.0005333579 -0.0048272567 0.0926993855 -0.0147675172 0.0044822696 -0.0034036797 -0.0065790523 0.0011204442 0.0014248946 0.0009231991 Gradient of iVec State. -0.0308073371 -0.0147915025 0.0080570942 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0025048281 0.0037171071 -0.0015206625 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0742053231 -0.0217226128 -0.0078496853 0.0384448824 -0.0151325520 -0.0765126370 0.0808477778 0.0153680940 0.0347448724 -0.0668456745 -0.0651854662 0.0708599100 0.0024621202 0.0086099944 -0.0016314389 -0.0961455946 -0.0735853752 -0.0073106571 -0.0019617058 0.0119731113 -0.0050218532 -0.0109990678 0.1835293030 -0.0195269962 0.0097086033 -0.0128517740 0.0148731606 -0.0014141551 -0.0199283271 -0.0091611069 The angle between DerCp and UGrDif has cos= 0.083 and it is: 1.487 rad or : 85.22 degrees. The length**2 of DerCp is:0.0122 and GrDif is:0.0316 But the length of DerCp is:0.1103 and GrDif is:0.1777 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1103) and UGrDif(L=0.1777) is 85.22 degs Angle of Force (L=0.2944) and UGrDif(L=0.1777) is 41.47 degs Angle of Force (L=0.2944) and DerCp (L=0.1103) is 92.55 degs Projected Gradient of iVec State. -0.0318320374 -0.0121549605 0.0066597804 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0028377691 0.0027598805 -0.0018003775 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0636615233 -0.0053092106 -0.0200360067 0.0209604307 -0.0190119068 -0.0636535369 0.0423047524 0.0097391681 0.0472688189 -0.0748547029 -0.0536558289 -0.0413030112 0.0003941641 -0.0013517301 0.0018726716 -0.0261986082 0.0035480684 0.0799229123 -0.0034982707 -0.0013325140 0.0003517107 0.0010783932 0.0692998387 -0.0015970674 0.0026582100 0.0003216337 -0.0123529645 0.0024883765 0.0071475615 0.0046670703 Projected Ivec Gradient: RMS= 0.01905 MAX= 0.07992 Leave Link 1003 at Fri May 8 11:58:53 2009, MaxMem= 157286400 cpu: 52.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.183529303 RMS 0.029153274 Leave Link 716 at Fri May 8 11:58:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 11:58:54 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.585364007 ECS= 1.788257875 EG= 0.244653532 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.618275414 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 115.9026972485 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:58:56 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 11:58:56 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 11:58:56 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. Leave Link 401 at Fri May 8 11:58:56 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= 0.336978696181191 DIIS: error= 2.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.336978696181191 IErMin= 1 ErrMin= 2.10D-03 ErrMax= 2.10D-03 EMaxC= 1.00D-01 BMatC= 2.32D-04 BMatP= 2.32D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.10D-03 MaxDP=7.29D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.336013579246810 Delta-E= -0.000965116934 Rises=F Damp=F DIIS: error= 9.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.336013579246810 IErMin= 2 ErrMin= 9.31D-04 ErrMax= 9.31D-04 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 2.32D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.31D-03 Coeff-Com: -0.594D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D+00 0.159D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=8.52D-04 MaxDP=5.39D-03 DE=-9.65D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.335744028674895 Delta-E= -0.000269550572 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.335744028674895 IErMin= 3 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 4.13D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.292D+00-0.919D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.292D+00-0.917D+00 0.163D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=1.37D-03 DE=-2.70D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.335722705739300 Delta-E= -0.000021322936 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.335722705739300 IErMin= 4 ErrMin= 4.11D-05 ErrMax= 4.11D-05 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D+00 0.417D+00-0.892D+00 0.160D+01 Coeff: -0.128D+00 0.417D+00-0.892D+00 0.160D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=4.89D-04 DE=-2.13D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.335719974831108 Delta-E= -0.000002730908 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.335719974831108 IErMin= 5 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 5.57D-08 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-01-0.669D-01 0.179D+00-0.668D+00 0.154D+01 Coeff: 0.197D-01-0.669D-01 0.179D+00-0.668D+00 0.154D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=7.45D-05 MaxDP=4.76D-04 DE=-2.73D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.335718701447149 Delta-E= -0.000001273384 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.335718701447149 IErMin= 6 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 5.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01-0.698D-01 0.885D-01 0.371D+00-0.213D+01 0.272D+01 Coeff: 0.227D-01-0.698D-01 0.885D-01 0.371D+00-0.213D+01 0.272D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=8.54D-04 DE=-1.27D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.335717051937337 Delta-E= -0.000001649510 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.335717051937337 IErMin= 7 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.613D-01-0.929D-01-0.176D+00 0.148D+01-0.292D+01 Coeff-Com: 0.266D+01 Coeff: -0.194D-01 0.613D-01-0.929D-01-0.176D+00 0.148D+01-0.292D+01 Coeff: 0.266D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=1.08D-03 DE=-1.65D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.335715517340603 Delta-E= -0.000001534597 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.335715517340603 IErMin= 8 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01-0.593D-01 0.114D+00-0.665D-01-0.525D+00 0.128D+01 Coeff-Com: -0.213D+01 0.237D+01 Coeff: 0.180D-01-0.593D-01 0.114D+00-0.665D-01-0.525D+00 0.128D+01 Coeff: -0.213D+01 0.237D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=1.13D-03 DE=-1.53D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.335714489867968 Delta-E= -0.000001027473 Rises=F Damp=F DIIS: error= 9.19D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.335714489867968 IErMin= 9 ErrMin= 9.19D-06 ErrMax= 9.19D-06 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-02-0.188D-01 0.430D-01-0.120D+00 0.288D+00-0.240D+00 Coeff-Com: 0.549D-01-0.791D+00 0.178D+01 Coeff: 0.561D-02-0.188D-01 0.430D-01-0.120D+00 0.288D+00-0.240D+00 Coeff: 0.549D-01-0.791D+00 0.178D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=8.76D-04 DE=-1.03D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.335714112277941 Delta-E= -0.000000377590 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.335714112277941 IErMin=10 ErrMin= 4.01D-06 ErrMax= 4.01D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 5.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.747D-02 0.131D-01 0.163D-01-0.182D+00 0.305D+00 Coeff-Com: -0.172D+00 0.775D-02-0.320D+00 0.134D+01 Coeff: 0.214D-02-0.747D-02 0.131D-01 0.163D-01-0.182D+00 0.305D+00 Coeff: -0.172D+00 0.775D-02-0.320D+00 0.134D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=2.90D-04 DE=-3.78D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.335714064019285 Delta-E= -0.000000048259 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.335714064019285 IErMin=11 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-03 0.266D-02-0.534D-02 0.867D-02 0.651D-02-0.422D-01 Coeff-Com: 0.412D-01-0.127D-03-0.424D-01-0.378D+00 0.141D+01 Coeff: -0.798D-03 0.266D-02-0.534D-02 0.867D-02 0.651D-02-0.422D-01 Coeff: 0.412D-01-0.127D-03-0.424D-01-0.378D+00 0.141D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.45D-04 DE=-4.83D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.335714056184841 Delta-E= -0.000000007834 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.335714056184841 IErMin=12 ErrMin= 5.72D-07 ErrMax= 5.72D-07 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-03-0.602D-03 0.135D-02 0.115D-03-0.116D-01 0.199D-01 Coeff-Com: -0.445D-02 0.557D-02-0.224D-01 0.392D-01-0.303D+00 0.128D+01 Coeff: 0.177D-03-0.602D-03 0.135D-02 0.115D-03-0.116D-01 0.199D-01 Coeff: -0.445D-02 0.557D-02-0.224D-01 0.392D-01-0.303D+00 0.128D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=2.26D-05 DE=-7.83D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.335714055808822 Delta-E= -0.000000000376 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.335714055808822 IErMin=13 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 4.56D-12 BMatP= 2.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.355D-03-0.103D-02 0.410D-02-0.112D-01 0.144D-01 Coeff-Com: -0.841D-02-0.271D-03 0.474D-02 0.816D-02 0.292D-01-0.565D+00 Coeff-Com: 0.152D+01 Coeff: -0.110D-03 0.355D-03-0.103D-02 0.410D-02-0.112D-01 0.144D-01 Coeff: -0.841D-02-0.271D-03 0.474D-02 0.816D-02 0.292D-01-0.565D+00 Coeff: 0.152D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=5.15D-07 MaxDP=3.39D-06 DE=-3.76D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.335714055757450 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.335714055757450 IErMin=14 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 5.53D-13 BMatP= 4.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-04 0.230D-03-0.382D-03 0.272D-04 0.166D-02-0.464D-02 Coeff-Com: 0.435D-02 0.271D-03-0.418D-02-0.206D-02-0.167D-01 0.280D+00 Coeff-Com: -0.969D+00 0.171D+01 Coeff: -0.701D-04 0.230D-03-0.382D-03 0.272D-04 0.166D-02-0.464D-02 Coeff: 0.435D-02 0.271D-03-0.418D-02-0.206D-02-0.167D-01 0.280D+00 Coeff: -0.969D+00 0.171D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=1.95D-06 DE=-5.14D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.335714055750060 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.335714055750060 IErMin=15 ErrMin= 3.22D-08 ErrMax= 3.22D-08 EMaxC= 1.00D-01 BMatC= 5.32D-14 BMatP= 5.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-05 0.123D-04-0.933D-04 0.802D-03-0.268D-02 0.444D-02 Coeff-Com: -0.282D-02-0.342D-03 0.148D-02 0.177D-02 0.667D-02-0.120D+00 Coeff-Com: 0.439D+00-0.102D+01 0.169D+01 Coeff: -0.383D-05 0.123D-04-0.933D-04 0.802D-03-0.268D-02 0.444D-02 Coeff: -0.282D-02-0.342D-03 0.148D-02 0.177D-02 0.667D-02-0.120D+00 Coeff: 0.439D+00-0.102D+01 0.169D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=5.03D-07 DE=-7.39D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.335714055749321 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.98D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.335714055749321 IErMin=16 ErrMin= 5.98D-09 ErrMax= 5.98D-09 EMaxC= 1.00D-01 BMatC= 3.49D-15 BMatP= 5.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.55D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.335D-06 0.227D-04-0.283D-03 0.100D-02-0.167D-02 0.974D-03 Coeff-Com: 0.103D-03-0.226D-03-0.697D-03-0.124D-02 0.277D-01-0.103D+00 Coeff-Com: 0.278D+00-0.667D+00 0.147D+01 Coeff: -0.335D-06 0.227D-04-0.283D-03 0.100D-02-0.167D-02 0.974D-03 Coeff: 0.103D-03-0.226D-03-0.697D-03-0.124D-02 0.277D-01-0.103D+00 Coeff: 0.278D+00-0.667D+00 0.147D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=1.42D-07 DE=-7.39D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.335714055749435 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.42D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.335714055749321 IErMin=16 ErrMin= 2.42D-09 ErrMax= 2.42D-09 EMaxC= 1.00D-01 BMatC= 4.59D-16 BMatP= 3.49D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.58D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.129D-04 0.182D-03-0.678D-03 0.104D-02-0.625D-03 0.103D-03 Coeff-Com: -0.410D-04 0.399D-03-0.190D-03-0.627D-02 0.262D-01-0.786D-01 Coeff-Com: 0.215D+00-0.768D+00 0.161D+01 Coeff: -0.129D-04 0.182D-03-0.678D-03 0.104D-02-0.625D-03 0.103D-03 Coeff: -0.410D-04 0.399D-03-0.190D-03-0.627D-02 0.262D-01-0.786D-01 Coeff: 0.215D+00-0.768D+00 0.161D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=5.67D-09 MaxDP=3.19D-08 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=5.67D-09 MaxDP=3.19D-08 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.335714055749 A.U. after 18 cycles Convg = 0.5666D-08 -V/T = 1.0069 KE=-4.899867397977D+01 PE=-1.625581759252D+02 EE= 9.598986671222D+01 Leave Link 502 at Fri May 8 11:58:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:58:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.335714055749 ONIOM: gridpoint 2 method: high system: model energy: -230.492789600492 ONIOM: gridpoint 3 method: low system: real energy: 0.373462856109 ONIOM: extrapolated energy = -230.455040800133 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1108) and UGrDif(L=0.1774) is 85.06 degs Angle of Force (L=0.2913) and UGrDif(L=0.1774) is 41.43 degs Angle of Force (L=0.2913) and DerCp (L=0.1108) is 92.53 degs Conical Intersection: SCoef= 0.22520796 EDif= -0.01997617 (' Scaled Projected Gradient of iVec State. ') -0.0228745290 -0.0091071116 0.0051543028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020202408 0.0021365095 -0.0012288584 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0668926768 -0.0068710755 -0.0162848764 0.0220497461 -0.0185385303 -0.0665774617 0.0508812983 0.0103146133 0.0434766139 -0.0715348316 -0.0569592436 -0.0224935327 0.0008519844 0.0001725530 0.0013334806 -0.0416954359 -0.0099802246 0.0630469990 -0.0032875295 0.0014214867 -0.0007042665 -0.0090837114 0.0871774422 -0.0007116320 0.0038852341 -0.0018951947 -0.0073109913 0.0018948570 0.0021287758 0.0023002227 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 11:58:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022874529 0.009107112 -0.005154303 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.002020241 -0.002136509 0.001228858 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.066892677 0.006871076 0.016284876 26 6 -0.022049746 0.018538530 0.066577462 27 6 -0.050881298 -0.010314613 -0.043476614 28 6 0.071534832 0.056959244 0.022493533 29 1 -0.000851984 -0.000172553 -0.001333481 30 6 0.041695436 0.009980225 -0.063046999 31 1 0.003287530 -0.001421487 0.000704266 32 6 0.009083711 -0.087177442 0.000711632 33 1 -0.003885234 0.001895195 0.007310991 34 1 -0.001894857 -0.002128776 -0.002300223 ------------------------------------------------------------------- Cartesian Forces: Max 0.087177442 RMS 0.019236099 Leave Link 716 at Fri May 8 11:58:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078239708 RMS 0.012146975 Search for a local minimum. Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.00425 0.00458 0.00624 0.00683 0.01019 Eigenvalues --- 0.01282 0.01351 0.01536 0.01634 0.01874 Eigenvalues --- 0.02029 0.02139 0.02348 0.02872 0.02975 Eigenvalues --- 0.03338 0.03479 0.03718 0.03799 0.04069 Eigenvalues --- 0.04794 0.04840 0.04862 0.04923 0.05028 Eigenvalues --- 0.05194 0.05533 0.06039 0.06544 0.06877 Eigenvalues --- 0.07291 0.08118 0.08179 0.08342 0.08381 Eigenvalues --- 0.08657 0.08764 0.08988 0.09127 0.09257 Eigenvalues --- 0.10132 0.10535 0.11440 0.12300 0.12447 Eigenvalues --- 0.12579 0.12701 0.13024 0.15805 0.15854 Eigenvalues --- 0.15975 0.16076 0.16374 0.17292 0.17609 Eigenvalues --- 0.20589 0.21392 0.21690 0.22812 0.23549 Eigenvalues --- 0.27463 0.29172 0.29421 0.29735 0.30071 Eigenvalues --- 0.30176 0.30283 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.32277 0.32914 Eigenvalues --- 0.34665 0.36487 0.36490 0.36499 0.36585 Eigenvalues --- 0.38154 0.41800 0.44933 0.48374 0.70271 Eigenvalues --- 4.550951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 84.30 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.03435143 RMS(Int)= 0.00041074 Iteration 2 RMS(Cart)= 0.00060374 RMS(Int)= 0.00015357 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12198 0.00000 0.00000 0.00002 0.00002 2.12200 R2 2.12164 0.00000 0.00000 -0.00002 -0.00002 2.12163 R3 2.89029 0.00087 0.00000 0.00265 0.00263 2.89292 R4 2.95672 -0.01726 0.00000 0.02376 0.02384 2.98056 R5 2.11990 0.00000 0.00000 0.00003 0.00003 2.11993 R6 2.12059 0.00000 0.00000 -0.00001 -0.00001 2.12058 R7 2.88784 -0.00438 0.00000 -0.00149 -0.00151 2.88633 R8 2.12142 -0.00001 0.00000 -0.00005 -0.00005 2.12137 R9 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 R10 2.90130 -0.00607 0.00000 0.00153 0.00139 2.90269 R11 2.11866 0.00000 0.00000 0.00001 0.00001 2.11867 R12 2.12373 0.00000 0.00000 0.00005 0.00005 2.12378 R13 2.89827 -0.00524 0.00000 0.00196 0.00195 2.90022 R14 2.11854 0.00000 0.00000 -0.00001 -0.00001 2.11853 R15 2.12333 0.00000 0.00000 -0.00004 -0.00004 2.12329 R16 2.90296 -0.00621 0.00000 0.00163 0.00149 2.90445 R17 2.12182 0.00000 0.00000 0.00004 0.00004 2.12185 R18 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R19 2.88962 -0.00495 0.00000 -0.00257 -0.00258 2.88704 R20 2.12061 0.00000 0.00000 0.00001 0.00001 2.12062 R21 2.11974 0.00000 0.00000 -0.00001 -0.00001 2.11973 R22 2.87328 -0.00077 0.00000 -0.00654 -0.00654 2.86673 R23 2.12176 0.00000 0.00000 -0.00004 -0.00004 2.12172 R24 2.12185 0.00000 0.00000 0.00003 0.00003 2.12188 R25 2.81279 0.00396 0.00000 0.00503 0.00511 2.81791 R26 2.75911 -0.06335 0.00000 -0.02220 -0.02224 2.73687 R27 2.77751 -0.06307 0.00000 -0.01972 -0.01970 2.75781 R28 3.09442 -0.07123 0.00000 0.00487 0.00496 3.09938 R29 2.02329 0.00117 0.00000 0.00004 0.00004 2.02333 R30 3.05373 -0.06728 0.00000 -0.01576 -0.01576 3.03796 R31 2.02140 0.00207 0.00000 0.00051 0.00051 2.02192 R32 3.02268 -0.07824 0.00000 -0.01066 -0.01054 3.01214 R33 2.03041 -0.00098 0.00000 -0.00060 -0.00060 2.02981 R34 2.91837 -0.05595 0.00000 -0.01653 -0.01655 2.90182 R35 2.03087 -0.00071 0.00000 -0.00001 -0.00001 2.03087 A1 1.87322 0.00166 0.00000 -0.00530 -0.00532 1.86790 A2 1.93039 -0.00326 0.00000 0.00191 0.00186 1.93226 A3 2.07067 -0.00068 0.00000 0.00459 0.00466 2.07532 A4 1.95298 -0.00283 0.00000 0.00789 0.00795 1.96093 A5 2.12474 -0.00360 0.00000 0.00518 0.00510 2.12985 A6 1.46945 0.00926 0.00000 -0.01476 -0.01471 1.45473 A7 1.87140 -0.00025 0.00000 -0.00609 -0.00612 1.86528 A8 1.91082 0.00172 0.00000 0.00613 0.00622 1.91704 A9 1.96941 -0.00240 0.00000 -0.00295 -0.00309 1.96633 A10 1.87565 -0.00037 0.00000 0.00026 0.00026 1.87590 A11 1.88987 0.00183 0.00000 -0.00249 -0.00241 1.88747 A12 1.94282 -0.00044 0.00000 0.00471 0.00466 1.94748 A13 1.89580 0.00064 0.00000 -0.00119 -0.00120 1.89460 A14 1.89250 0.00254 0.00000 0.00067 0.00066 1.89316 A15 1.99647 -0.00525 0.00000 -0.00004 -0.00003 1.99644 A16 1.86419 -0.00078 0.00000 0.00120 0.00121 1.86539 A17 1.90197 0.00071 0.00000 -0.00399 -0.00404 1.89793 A18 1.90841 0.00239 0.00000 0.00345 0.00349 1.91190 A19 1.88301 0.00301 0.00000 -0.00599 -0.00593 1.87708 A20 1.91598 0.00038 0.00000 0.00261 0.00256 1.91855 A21 2.00601 -0.00557 0.00000 0.00694 0.00689 2.01290 A22 1.85860 -0.00084 0.00000 -0.00060 -0.00060 1.85799 A23 1.88464 0.00255 0.00000 -0.00454 -0.00452 1.88012 A24 1.90953 0.00085 0.00000 0.00081 0.00079 1.91032 A25 1.86891 0.00243 0.00000 -0.00808 -0.00796 1.86095 A26 1.91363 0.00069 0.00000 0.00052 0.00052 1.91415 A27 2.02964 -0.00505 0.00000 0.01505 0.01475 2.04439 A28 1.85539 -0.00076 0.00000 -0.00241 -0.00246 1.85293 A29 1.87109 0.00280 0.00000 -0.00892 -0.00876 1.86233 A30 1.91632 0.00030 0.00000 0.00184 0.00181 1.91813 A31 1.90869 0.00066 0.00000 -0.00522 -0.00536 1.90334 A32 1.88023 0.00255 0.00000 -0.00050 -0.00054 1.87969 A33 2.04505 -0.00532 0.00000 0.01185 0.01214 2.05719 A34 1.85514 -0.00077 0.00000 -0.00088 -0.00086 1.85428 A35 1.89809 0.00073 0.00000 -0.00269 -0.00277 1.89532 A36 1.86728 0.00255 0.00000 -0.00350 -0.00362 1.86367 A37 1.92660 0.00077 0.00000 0.00762 0.00756 1.93417 A38 1.90851 0.00282 0.00000 0.00127 0.00133 1.90984 A39 1.95014 -0.00619 0.00000 -0.02049 -0.02061 1.92953 A40 1.87813 -0.00096 0.00000 0.00359 0.00355 1.88168 A41 1.90170 0.00305 0.00000 0.00919 0.00932 1.91102 A42 1.89712 0.00069 0.00000 -0.00042 -0.00053 1.89659 A43 1.91249 -0.00232 0.00000 0.00136 0.00120 1.91369 A44 1.95328 -0.00101 0.00000 0.01235 0.01245 1.96574 A45 1.78728 0.00594 0.00000 -0.02789 -0.02782 1.75946 A46 1.88325 0.00088 0.00000 -0.00032 -0.00038 1.88287 A47 1.94203 -0.00052 0.00000 0.00536 0.00539 1.94742 A48 1.98455 -0.00296 0.00000 0.00853 0.00842 1.99298 A49 2.14621 0.00431 0.00000 0.00319 0.00308 2.14929 A50 2.14111 0.00246 0.00000 -0.00391 -0.00450 2.13661 A51 1.98947 -0.00621 0.00000 0.00560 0.00537 1.99484 A52 2.01895 -0.00004 0.00000 -0.00234 -0.00221 2.01674 A53 2.16165 0.00084 0.00000 0.00751 0.00745 2.16909 A54 2.10182 -0.00092 0.00000 -0.00497 -0.00505 2.09677 A55 2.03149 -0.00181 0.00000 0.00256 0.00279 2.03428 A56 2.17959 -0.00123 0.00000 0.00161 0.00148 2.18107 A57 2.06959 0.00341 0.00000 -0.00467 -0.00478 2.06481 A58 2.05431 0.01382 0.00000 0.01007 0.00970 2.06400 A59 2.03754 0.00080 0.00000 -0.00233 -0.00328 2.03425 A60 2.17955 -0.01476 0.00000 0.00252 0.00161 2.18115 A61 2.08355 0.00965 0.00000 0.01534 0.01498 2.09853 A62 2.06180 -0.00292 0.00000 -0.00660 -0.00723 2.05456 A63 2.12562 -0.00698 0.00000 0.00003 -0.00057 2.12505 A64 1.89991 0.01044 0.00000 -0.00021 -0.00038 1.89952 A65 1.96986 0.00696 0.00000 0.00752 0.00750 1.97736 A66 1.43117 -0.01561 0.00000 0.00430 0.00426 1.43543 D1 -2.62586 0.00066 0.00000 0.01684 0.01684 -2.60902 D2 -0.59613 0.00098 0.00000 0.01701 0.01701 -0.57913 D3 1.57797 -0.00002 0.00000 0.02564 0.02557 1.60354 D4 -0.53833 -0.00130 0.00000 0.01665 0.01665 -0.52168 D5 1.49140 -0.00098 0.00000 0.01681 0.01682 1.50821 D6 -2.61768 -0.00198 0.00000 0.02545 0.02538 -2.59230 D7 1.58989 -0.00178 0.00000 0.01725 0.01714 1.60703 D8 -2.66357 -0.00146 0.00000 0.01741 0.01730 -2.64627 D9 -0.48946 -0.00245 0.00000 0.02605 0.02587 -0.46360 D10 2.15774 -0.00732 0.00000 0.00433 0.00425 2.16199 D11 0.60253 0.00373 0.00000 -0.00299 -0.00295 0.59958 D12 -0.24146 -0.00412 0.00000 -0.00025 -0.00034 -0.24180 D13 -1.79666 0.00692 0.00000 -0.00757 -0.00755 -1.80422 D14 -2.19976 -0.00606 0.00000 -0.00109 -0.00124 -2.20100 D15 2.52821 0.00498 0.00000 -0.00841 -0.00844 2.51977 D16 -0.67121 0.00004 0.00000 -0.03737 -0.03739 -0.70860 D17 -2.69091 -0.00073 0.00000 -0.03852 -0.03853 -2.72944 D18 1.45760 -0.00214 0.00000 -0.04345 -0.04352 1.41409 D19 -2.73981 0.00060 0.00000 -0.02639 -0.02640 -2.76621 D20 1.52368 -0.00018 0.00000 -0.02753 -0.02754 1.49614 D21 -0.61100 -0.00159 0.00000 -0.03246 -0.03252 -0.64352 D22 1.48530 0.00018 0.00000 -0.02790 -0.02793 1.45737 D23 -0.53440 -0.00060 0.00000 -0.02905 -0.02907 -0.56347 D24 -2.66907 -0.00201 0.00000 -0.03398 -0.03405 -2.70313 D25 1.63172 0.00170 0.00000 0.00006 0.00007 1.63180 D26 -0.38692 0.00084 0.00000 0.00270 0.00272 -0.38420 D27 -2.54802 0.00354 0.00000 -0.00562 -0.00560 -2.55361 D28 -2.52602 -0.00055 0.00000 -0.00450 -0.00451 -2.53053 D29 1.73852 -0.00141 0.00000 -0.00185 -0.00186 1.73666 D30 -0.42258 0.00130 0.00000 -0.01018 -0.01018 -0.43276 D31 -0.49426 0.00026 0.00000 -0.00338 -0.00340 -0.49765 D32 -2.51290 -0.00061 0.00000 -0.00073 -0.00075 -2.51365 D33 1.60919 0.00210 0.00000 -0.00906 -0.00907 1.60012 D34 -1.25649 -0.00236 0.00000 0.03880 0.03873 -1.21776 D35 0.74946 -0.00160 0.00000 0.03189 0.03186 0.78132 D36 2.93583 -0.00456 0.00000 0.04669 0.04663 2.98246 D37 0.84606 -0.00027 0.00000 0.03233 0.03229 0.87835 D38 2.85201 0.00049 0.00000 0.02542 0.02543 2.87743 D39 -1.24481 -0.00247 0.00000 0.04022 0.04020 -1.20461 D40 2.86218 0.00057 0.00000 0.02956 0.02953 2.89171 D41 -1.41506 0.00134 0.00000 0.02266 0.02267 -1.39239 D42 0.77131 -0.00163 0.00000 0.03745 0.03744 0.80874 D43 -0.48834 0.00133 0.00000 -0.02001 -0.02002 -0.50836 D44 1.52087 0.00213 0.00000 -0.02402 -0.02408 1.49679 D45 -2.65761 0.00388 0.00000 -0.02102 -0.02101 -2.67863 D46 -2.57803 -0.00067 0.00000 -0.01258 -0.01256 -2.59059 D47 -0.56882 0.00014 0.00000 -0.01660 -0.01662 -0.58544 D48 1.53588 0.00189 0.00000 -0.01360 -0.01355 1.52233 D49 1.69667 -0.00145 0.00000 -0.00584 -0.00585 1.69082 D50 -2.57731 -0.00065 0.00000 -0.00986 -0.00991 -2.58722 D51 -0.47261 0.00110 0.00000 -0.00685 -0.00684 -0.47945 D52 -2.53215 -0.00259 0.00000 -0.02821 -0.02831 -2.56046 D53 -0.46916 -0.00159 0.00000 -0.01848 -0.01856 -0.48773 D54 1.63188 -0.00281 0.00000 -0.03129 -0.03133 1.60055 D55 1.57642 -0.00005 0.00000 -0.02787 -0.02794 1.54848 D56 -2.64378 0.00096 0.00000 -0.01815 -0.01819 -2.66198 D57 -0.54274 -0.00026 0.00000 -0.03095 -0.03097 -0.57370 D58 -0.42066 -0.00081 0.00000 -0.02373 -0.02376 -0.44442 D59 1.64233 0.00020 0.00000 -0.01401 -0.01402 1.62831 D60 -2.53981 -0.00102 0.00000 -0.02681 -0.02679 -2.56660 D61 1.44885 -0.00031 0.00000 0.02761 0.02745 1.47630 D62 -2.74601 -0.00139 0.00000 0.03599 0.03584 -2.71017 D63 -0.61401 -0.00179 0.00000 0.03539 0.03505 -0.57896 D64 -0.68465 0.00069 0.00000 0.02514 0.02516 -0.65948 D65 1.40368 -0.00039 0.00000 0.03352 0.03355 1.43723 D66 -2.74750 -0.00079 0.00000 0.03292 0.03276 -2.71474 D67 -2.72664 -0.00024 0.00000 0.01598 0.01599 -2.71065 D68 -0.63831 -0.00132 0.00000 0.02437 0.02438 -0.61393 D69 1.49369 -0.00173 0.00000 0.02377 0.02359 1.51728 D70 1.63681 0.00156 0.00000 0.00456 0.00438 1.64119 D71 -1.37624 -0.00351 0.00000 -0.04471 -0.04477 -1.42101 D72 -0.40499 0.00122 0.00000 0.01591 0.01578 -0.38922 D73 2.86514 -0.00385 0.00000 -0.03337 -0.03338 2.83177 D74 -2.53580 0.00263 0.00000 0.00597 0.00582 -2.52998 D75 0.73434 -0.00244 0.00000 -0.04331 -0.04334 0.69100 D76 -3.01042 -0.00276 0.00000 -0.05183 -0.05197 -3.06239 D77 0.17344 0.00034 0.00000 -0.05711 -0.05732 0.11612 D78 0.01279 0.00242 0.00000 -0.00708 -0.00711 0.00568 D79 -3.08653 0.00552 0.00000 -0.01236 -0.01246 -3.09899 D80 2.98839 0.00630 0.00000 0.05066 0.05068 3.03907 D81 -0.07567 0.00044 0.00000 0.05842 0.05845 -0.01722 D82 -0.03522 0.00099 0.00000 0.00552 0.00561 -0.02961 D83 -3.09927 -0.00487 0.00000 0.01328 0.01338 -3.08589 D84 0.80448 0.00740 0.00000 -0.00542 -0.00560 0.79888 D85 -2.49341 0.00506 0.00000 0.06227 0.06209 -2.43132 D86 -2.37782 0.00447 0.00000 -0.00001 -0.00016 -2.37799 D87 0.60748 0.00213 0.00000 0.06769 0.06752 0.67500 D88 -0.79872 -0.00729 0.00000 0.00507 0.00510 -0.79363 D89 2.50710 -0.00498 0.00000 -0.05343 -0.05333 2.45377 D90 2.27045 -0.00201 0.00000 -0.00191 -0.00187 2.26858 D91 -0.70692 0.00030 0.00000 -0.06041 -0.06030 -0.76721 D92 3.06180 -0.00250 0.00000 0.01237 0.01235 3.07415 D93 -1.27521 -0.00019 0.00000 0.02166 0.02161 -1.25360 D94 0.09047 -0.00179 0.00000 -0.06099 -0.06117 0.02931 D95 2.03665 0.00053 0.00000 -0.05170 -0.05191 1.98474 D96 -3.13506 0.00519 0.00000 -0.01669 -0.01676 3.13137 D97 1.27793 0.00018 0.00000 -0.01805 -0.01796 1.25997 D98 -0.16391 0.00326 0.00000 0.04346 0.04352 -0.12039 D99 -2.03410 -0.00174 0.00000 0.04210 0.04231 -1.99179 Item Value Threshold Converged? Maximum Force 0.078240 0.000450 NO RMS Force 0.012147 0.000300 NO Maximum Displacement 0.149463 0.001800 NO RMS Displacement 0.034386 0.001200 NO Predicted change in Energy=-4.344949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 11:58:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.049129 0.281127 0.824199 2 1 0 -3.346580 0.328104 1.905979 3 1 0 -3.749146 -0.438636 0.321796 4 6 0 -3.092076 1.673766 0.189950 5 1 0 -3.350297 1.530814 -0.892343 6 1 0 -3.914289 2.279089 0.655569 7 6 0 -1.749079 2.397170 0.266980 8 1 0 -1.295502 2.201889 1.275108 9 1 0 -1.936050 3.501881 0.202235 10 6 0 -0.742073 1.982102 -0.816101 11 1 0 -0.852179 2.697694 -1.672133 12 1 0 -1.006251 0.965255 -1.215200 13 6 0 0.730276 1.994572 -0.383177 14 1 0 1.015863 3.070252 -0.248404 15 1 0 0.831323 1.515044 0.627918 16 6 0 1.752142 1.384752 -1.355893 17 1 0 1.250326 0.581021 -1.958355 18 1 0 2.048615 2.184688 -2.084997 19 6 0 3.045484 0.819532 -0.771233 20 1 0 3.901473 0.964702 -1.482217 21 1 0 3.293244 1.361246 0.179242 22 6 0 2.889311 -0.657351 -0.461803 23 1 0 3.090416 -1.260279 -1.387352 24 1 0 3.594839 -1.008103 0.338192 25 6 0 1.450441 -0.711227 -0.074060 26 6 0 0.390447 -1.033205 -1.006949 27 6 0 0.985704 -0.347669 1.260706 28 6 0 -1.133579 -0.926459 -0.410330 29 1 0 0.551722 -1.356314 -2.014912 30 6 0 -0.606051 -0.316733 1.483874 31 1 0 1.617000 -0.032990 2.065219 32 6 0 -1.518841 0.358759 0.450182 33 1 0 -1.820085 -1.697884 -0.705917 34 1 0 -0.987443 -0.691094 2.416264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122912 0.000000 3 H 1.122716 1.805432 0.000000 4 C 1.530869 2.195526 2.216161 0.000000 5 H 2.144513 3.045838 2.347754 1.121817 0.000000 6 H 2.183756 2.385825 2.743120 1.122163 1.809430 7 C 2.545243 3.085346 3.470601 1.527379 2.158356 8 H 2.639669 2.848857 3.728477 2.164292 3.061105 9 H 3.463963 3.868487 4.339272 2.162996 2.661447 10 C 3.302486 4.114473 4.024584 2.574826 2.648076 11 H 4.110725 4.963857 4.712190 3.087543 2.865357 12 H 2.966569 3.952830 3.443362 2.612873 2.432826 13 C 4.321754 4.963679 5.146136 3.878372 4.138284 14 H 5.045182 5.584949 5.944976 4.360905 4.674171 15 H 4.076639 4.527377 4.989115 3.950958 4.449425 16 C 5.387300 6.144370 6.033536 5.093095 5.125534 17 H 5.130094 6.010707 5.588695 4.966464 4.817076 18 H 6.170411 6.962969 6.803567 5.644744 5.567605 19 C 6.322942 6.947478 6.996048 6.270824 6.436349 20 H 7.355115 8.026170 7.984722 7.225556 7.297712 21 H 6.465936 6.938030 7.270154 6.392972 6.731543 22 C 6.148139 6.742689 6.688121 6.452587 6.626170 23 H 6.705290 7.402966 7.097597 7.022800 7.036904 24 H 6.785325 7.240629 7.366049 7.206195 7.496348 25 C 4.694440 5.292653 5.221753 5.137350 5.361289 26 C 4.112329 4.929876 4.388086 4.570364 4.536572 27 C 4.106800 4.431900 4.827901 4.675576 5.192804 28 C 2.579081 3.440435 2.759560 3.310170 3.344304 29 H 4.869075 5.779914 4.979939 5.226860 4.982110 30 C 2.600238 2.846839 3.353256 3.437535 4.073171 31 H 4.838550 4.979244 5.656818 5.348369 5.988881 32 C 1.577243 2.336860 2.372041 2.066890 2.555448 33 H 2.787165 3.640991 2.522533 3.713296 3.577819 34 H 2.780366 2.620054 3.475274 3.870209 4.633232 6 7 8 9 10 6 H 0.000000 7 C 2.202970 0.000000 8 H 2.692180 1.122582 0.000000 9 H 2.369422 1.122290 1.803146 0.000000 10 C 3.509554 1.536037 2.174338 2.184563 0.000000 11 H 3.869101 2.157523 3.021356 2.309708 1.121154 12 H 3.699003 2.190670 2.795454 3.050921 1.123854 13 C 4.767801 2.594609 2.626151 3.118330 1.534728 14 H 5.074397 2.891983 2.901302 3.017146 2.143989 15 H 4.806804 2.750800 2.326800 3.433231 2.186072 16 C 6.079002 3.989644 4.108286 4.529101 2.620937 17 H 6.032353 4.152944 4.423091 4.832449 2.690246 18 H 6.563219 4.472072 4.740646 4.779538 3.072308 19 C 7.252896 5.153122 4.994255 5.740933 3.962217 20 H 8.208769 6.086083 6.011824 6.584173 4.800139 21 H 7.281335 5.148384 4.792097 5.650518 4.202374 22 C 7.494008 5.601418 5.357683 6.405018 4.503241 23 H 8.109657 6.287644 6.189635 7.104246 5.052458 24 H 8.203253 6.337068 5.924297 7.137869 5.392822 25 C 6.185037 4.473855 4.224536 5.412480 3.551305 26 C 5.680317 4.238861 4.303026 5.238484 3.226623 27 C 5.592493 4.000084 3.421163 4.947326 3.567376 28 C 4.375389 3.447333 3.557173 4.541959 2.962711 29 H 6.347667 4.958766 5.186258 5.891248 3.775722 30 C 4.285886 3.186317 2.619615 4.241852 3.254694 31 H 6.158569 4.524360 3.755213 5.346979 4.234126 32 C 3.077015 2.059537 2.031628 3.180370 2.200474 33 H 4.696344 4.209636 4.405437 5.279748 3.836216 34 H 4.526418 3.838866 3.125138 4.835578 4.201711 11 12 13 14 15 11 H 0.000000 12 H 1.798296 0.000000 13 C 2.158692 2.183411 0.000000 14 H 2.378105 3.074842 1.121076 0.000000 15 H 3.085948 2.660082 1.123597 1.794622 0.000000 16 C 2.933652 2.793655 1.536967 2.146986 2.190980 17 H 2.997124 2.406669 2.179395 3.029055 2.781505 18 H 2.974599 3.402319 2.161100 2.285580 3.047972 19 C 4.419376 4.078590 2.625165 3.075460 2.709957 20 H 5.063254 4.914983 3.510700 3.779204 3.765816 21 H 4.732675 4.537283 2.699300 2.879244 2.507193 22 C 5.169136 4.286707 3.420571 4.177364 3.184667 23 H 5.593809 4.665332 4.143994 4.935026 4.106974 24 H 6.127831 5.241871 4.212144 4.860885 3.753297 25 C 4.413235 3.185614 2.817009 3.810360 2.415029 26 C 3.988257 2.447034 3.109985 4.219585 3.059532 27 C 4.610162 3.438280 2.872923 3.736376 1.973310 28 C 3.847833 2.059760 3.465129 4.540928 3.301475 29 H 4.303884 2.908007 3.731338 4.788577 3.912471 30 C 4.371239 3.014740 3.257880 4.135585 2.480748 31 H 5.246073 4.317302 3.300292 3.917184 2.253782 32 C 3.227891 1.845017 2.903257 3.776896 2.625235 33 H 4.603425 2.830902 4.499193 5.566601 4.374013 34 H 5.311984 3.991414 4.242668 5.026074 3.372408 16 17 18 19 20 16 C 0.000000 17 H 1.122837 0.000000 18 H 1.122224 1.795843 0.000000 19 C 1.527754 2.165348 2.140881 0.000000 20 H 2.193633 2.720753 2.298868 1.122181 0.000000 21 H 2.175359 3.058036 2.711814 1.121714 1.813185 22 C 2.502545 2.541555 3.379158 1.517010 2.167204 23 H 2.964483 2.665026 3.666041 2.169617 2.370096 24 H 3.462833 3.646394 4.296111 2.207457 2.701828 25 C 2.475329 2.293583 3.576033 2.318068 3.286215 26 C 2.796872 2.061624 3.777108 3.246139 4.067532 27 C 3.230371 3.360780 4.328549 3.119908 4.212796 28 C 3.816173 3.217434 4.755009 4.543490 5.484267 29 H 3.064109 2.060223 3.845036 3.535519 4.109953 30 C 4.064530 4.012610 5.103058 4.439630 5.545949 31 H 3.705707 4.086638 4.725324 3.288286 4.335725 32 C 3.874778 3.676784 4.742141 4.747339 5.786290 33 H 4.762974 4.023610 5.651820 5.478632 6.358320 34 H 5.103297 5.075744 6.144032 5.357857 6.468487 21 22 23 24 25 21 H 0.000000 22 C 2.156116 0.000000 23 H 3.060678 1.122767 0.000000 24 H 2.393751 1.122850 1.815362 0.000000 25 C 2.784822 1.491172 2.171569 2.203754 0.000000 26 C 3.945463 2.585106 2.736075 3.475366 1.448288 27 C 3.068337 2.585857 3.503552 2.845135 1.459368 28 C 5.017764 4.032209 4.348349 4.787995 2.614682 29 H 4.440201 2.892234 2.616873 3.862501 2.233996 30 C 4.440966 4.014876 4.774734 4.408861 2.609969 31 H 2.882811 2.897317 3.949360 2.800949 2.250392 32 C 4.922860 4.614759 5.219489 5.294392 3.199428 33 H 6.023945 4.829152 4.976833 5.557641 3.474057 34 H 5.247918 4.828419 5.605390 5.041447 3.485025 26 27 28 29 30 26 C 0.000000 27 C 2.442652 0.000000 28 C 1.640123 2.760203 0.000000 29 H 1.070700 3.454761 2.366367 0.000000 30 C 2.776785 1.607621 2.058655 3.829186 0.000000 31 H 3.455876 1.069953 3.806878 4.419669 2.315260 32 C 2.775999 2.725571 1.593956 3.647656 1.535576 33 H 2.327846 3.682816 1.074131 2.730495 2.859482 34 H 3.705942 2.312264 2.840139 4.737812 1.074690 31 32 33 34 31 H 0.000000 32 C 3.548987 0.000000 33 H 4.718540 2.378464 0.000000 34 H 2.709143 2.291299 3.384513 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): 1.3399156 0.5701701 0.4777992 Leave Link 202 at Fri May 8 11:59:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 11:59:02 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= 445.325624893 ECS= 5.263141681 EG= 0.682406863 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.271173438 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 527.2792026806 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 11:59:02 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 11:59:03 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 11:59:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 11:59:03 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= 0.398747849463007 DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.398747849463007 IErMin= 1 ErrMin= 2.82D-03 ErrMax= 2.82D-03 EMaxC= 1.00D-01 BMatC= 9.28D-04 BMatP= 9.28D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.72D-04 MaxDP=7.46D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.395461984336180 Delta-E= -0.003285865127 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.395461984336180 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 9.28D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.477D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.472D+00 0.147D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=5.01D-04 MaxDP=5.15D-03 DE=-3.29D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.394762922892028 Delta-E= -0.000699061444 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.394762922892028 IErMin= 3 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.154D+00-0.611D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.154D+00-0.610D+00 0.146D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=1.54D-03 DE=-6.99D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.394715030830753 Delta-E= -0.000047892061 Rises=F Damp=F DIIS: error= 7.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.394715030830753 IErMin= 4 ErrMin= 7.82D-05 ErrMax= 7.82D-05 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 6.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02 0.172D-01-0.239D+00 0.122D+01 Coeff: 0.135D-02 0.172D-01-0.239D+00 0.122D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=5.06D-04 DE=-4.79D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.394710388195790 Delta-E= -0.000004642635 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.394710388195790 IErMin= 5 ErrMin= 4.22D-05 ErrMax= 4.22D-05 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.726D-01-0.855D-01-0.658D+00 0.169D+01 Coeff: -0.203D-01 0.726D-01-0.855D-01-0.658D+00 0.169D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=3.53D-04 DE=-4.64D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.394708918680408 Delta-E= -0.000001469515 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.394708918680408 IErMin= 6 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01-0.509D-01 0.112D+00 0.557D-01-0.672D+00 0.154D+01 Coeff: 0.129D-01-0.509D-01 0.112D+00 0.557D-01-0.672D+00 0.154D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.66D-04 DE=-1.47D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.394708708347821 Delta-E= -0.000000210333 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.394708708347821 IErMin= 7 ErrMin= 6.21D-06 ErrMax= 6.21D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.602D-02-0.163D-01 0.120D-01 0.107D+00-0.655D+00 Coeff-Com: 0.155D+01 Coeff: -0.141D-02 0.602D-02-0.163D-01 0.120D-01 0.107D+00-0.655D+00 Coeff: 0.155D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=6.18D-06 MaxDP=8.40D-05 DE=-2.10D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.394708657789693 Delta-E= -0.000000050558 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.394708657789693 IErMin= 8 ErrMin= 3.86D-06 ErrMax= 3.86D-06 EMaxC= 1.00D-01 BMatC= 9.65D-10 BMatP= 3.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.438D-02-0.638D-02-0.328D-01 0.884D-01-0.138D-01 Coeff-Com: -0.611D+00 0.157D+01 Coeff: -0.121D-02 0.438D-02-0.638D-02-0.328D-01 0.884D-01-0.138D-01 Coeff: -0.611D+00 0.157D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=6.14D-05 DE=-5.06D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.394708635539018 Delta-E= -0.000000022251 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.394708635539018 IErMin= 9 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 5.21D-10 BMatP= 9.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.124D-02 0.291D-02 0.160D-02-0.160D-01 0.379D-01 Coeff-Com: 0.393D-01-0.562D+00 0.150D+01 Coeff: 0.300D-03-0.124D-02 0.291D-02 0.160D-02-0.160D-01 0.379D-01 Coeff: 0.393D-01-0.562D+00 0.150D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=5.39D-05 DE=-2.23D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.394708622018129 Delta-E= -0.000000013521 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.394708622018129 IErMin=10 ErrMin= 2.90D-06 ErrMax= 2.90D-06 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 5.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-04 0.129D-03 0.284D-03-0.601D-02 0.148D-01-0.375D-01 Coeff-Com: 0.117D+00-0.181D+00-0.760D+00 0.185D+01 Coeff: -0.474D-04 0.129D-03 0.284D-03-0.601D-02 0.148D-01-0.375D-01 Coeff: 0.117D+00-0.181D+00-0.760D+00 0.185D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=7.06D-05 DE=-1.35D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.394708607519306 Delta-E= -0.000000014499 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.394708607519306 IErMin=11 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 4.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-03 0.825D-03-0.116D-02-0.689D-02 0.234D-01-0.568D-01 Coeff-Com: 0.107D+00-0.547D-01-0.381D+00-0.167D+00 0.154D+01 Coeff: -0.234D-03 0.825D-03-0.116D-02-0.689D-02 0.234D-01-0.568D-01 Coeff: 0.107D+00-0.547D-01-0.381D+00-0.167D+00 0.154D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.13D-06 MaxDP=7.35D-05 DE=-1.45D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.394708595565930 Delta-E= -0.000000011953 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.394708595565930 IErMin=12 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-04 0.141D-03 0.640D-04-0.332D-02 0.912D-02-0.283D-01 Coeff-Com: 0.775D-01-0.793D-01-0.117D+00-0.229D+00-0.179D+00 0.155D+01 Coeff: -0.566D-04 0.141D-03 0.640D-04-0.332D-02 0.912D-02-0.283D-01 Coeff: 0.775D-01-0.793D-01-0.117D+00-0.229D+00-0.179D+00 0.155D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=8.56D-05 DE=-1.20D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.394708585580133 Delta-E= -0.000000009986 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.394708585580133 IErMin=13 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.335D-03-0.150D-03-0.451D-02 0.113D-01-0.235D-01 Coeff-Com: 0.370D-01-0.341D-01-0.531D-01 0.268D+00-0.765D+00 0.457D+00 Coeff-Com: 0.111D+01 Coeff: -0.109D-03 0.335D-03-0.150D-03-0.451D-02 0.113D-01-0.235D-01 Coeff: 0.370D-01-0.341D-01-0.531D-01 0.268D+00-0.765D+00 0.457D+00 Coeff: 0.111D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=4.87D-05 DE=-9.99D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.394708581446139 Delta-E= -0.000000004134 Rises=F Damp=F DIIS: error= 7.76D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.394708581446139 IErMin=14 ErrMin= 7.76D-07 ErrMax= 7.76D-07 EMaxC= 1.00D-01 BMatC= 6.33D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.715D-04 0.358D-03-0.133D-02 0.241D-02-0.510D-02 Coeff-Com: 0.188D-01-0.310D-01-0.307D-01-0.428D-01 0.745D-01-0.527D+00 Coeff-Com: 0.264D-01 0.152D+01 Coeff: 0.168D-04-0.715D-04 0.358D-03-0.133D-02 0.241D-02-0.510D-02 Coeff: 0.188D-01-0.310D-01-0.307D-01-0.428D-01 0.745D-01-0.527D+00 Coeff: 0.264D-01 0.152D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=8.39D-05 DE=-4.13D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.394708577976189 Delta-E= -0.000000003470 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.394708577976189 IErMin=15 ErrMin= 6.37D-07 ErrMax= 6.37D-07 EMaxC= 1.00D-01 BMatC= 7.14D-11 BMatP= 6.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-04-0.840D-04 0.386D-03-0.123D-02 0.200D-02-0.527D-02 Coeff-Com: 0.211D-01-0.403D-01-0.238D-01 0.711D-01-0.117D-01-0.447D+00 Coeff-Com: -0.907D-01 0.127D+01 0.255D+00 Coeff: 0.190D-04-0.840D-04 0.386D-03-0.123D-02 0.200D-02-0.527D-02 Coeff: 0.211D-01-0.403D-01-0.238D-01 0.711D-01-0.117D-01-0.447D+00 Coeff: -0.907D-01 0.127D+01 0.255D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=2.89D-06 DE=-3.47D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.394708577678557 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.394708577678557 IErMin=16 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 5.69D-12 BMatP= 6.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.581D-04 0.590D-04 0.354D-03-0.122D-02 0.318D-02 Coeff-Com: -0.676D-02 0.148D-01-0.163D-01-0.315D-01 0.564D-03 0.113D+00 Coeff-Com: -0.215D-01-0.424D+00-0.183D-01 0.139D+01 Coeff: 0.168D-04-0.581D-04 0.590D-04 0.354D-03-0.122D-02 0.318D-02 Coeff: -0.676D-02 0.148D-01-0.163D-01-0.315D-01 0.564D-03 0.113D+00 Coeff: -0.215D-01-0.424D+00-0.183D-01 0.139D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.83D-05 DE=-2.98D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.394708577405027 Delta-E= -0.000000000274 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.394708577405027 IErMin=17 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 5.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04-0.516D-04 0.504D-04 0.384D-03-0.131D-02 0.292D-02 Coeff-Com: -0.493D-02 0.709D-02-0.498D-02-0.430D-02-0.108D-01 0.672D-01 Coeff-Com: -0.125D-01-0.303D+00-0.947D-01 0.979D+00 0.381D+00 Coeff: 0.150D-04-0.516D-04 0.504D-04 0.384D-03-0.131D-02 0.292D-02 Coeff: -0.493D-02 0.709D-02-0.498D-02-0.430D-02-0.108D-01 0.672D-01 Coeff: -0.125D-01-0.303D+00-0.947D-01 0.979D+00 0.381D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=9.35D-07 DE=-2.74D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.394708577380470 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.394708577380470 IErMin=18 ErrMin= 6.10D-08 ErrMax= 6.10D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 5.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-06-0.573D-05 0.556D-04-0.335D-03 0.636D-03-0.939D-03 Coeff-Com: 0.391D-03-0.255D-04 0.308D-02 0.135D-01-0.132D-02-0.350D-01 Coeff-Com: 0.634D-03 0.136D+00 0.397D-01-0.571D+00-0.121D+00 0.154D+01 Coeff: 0.445D-06-0.573D-05 0.556D-04-0.335D-03 0.636D-03-0.939D-03 Coeff: 0.391D-03-0.255D-04 0.308D-02 0.135D-01-0.132D-02-0.350D-01 Coeff: 0.634D-03 0.136D+00 0.397D-01-0.571D+00-0.121D+00 0.154D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=2.27D-06 DE=-2.46D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.394708577376832 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.394708577376832 IErMin=19 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 4.66D-14 BMatP= 2.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-05-0.674D-05 0.290D-04-0.955D-04 0.134D-03-0.979D-04 Coeff-Com: -0.131D-03 0.391D-05 0.769D-03 0.289D-02 0.103D-02-0.967D-02 Coeff-Com: -0.818D-03 0.397D-01 0.988D-02-0.144D+00-0.438D-01 0.253D+00 Coeff-Com: 0.891D+00 Coeff: 0.126D-05-0.674D-05 0.290D-04-0.955D-04 0.134D-03-0.979D-04 Coeff: -0.131D-03 0.391D-05 0.769D-03 0.289D-02 0.103D-02-0.967D-02 Coeff: -0.818D-03 0.397D-01 0.988D-02-0.144D+00-0.438D-01 0.253D+00 Coeff: 0.891D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=9.88D-09 MaxDP=1.35D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=9.88D-09 MaxDP=1.35D-07 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.394708577377 A.U. after 20 cycles Convg = 0.9878D-08 -V/T = 1.0032 KE=-1.238949884272D+02 PE=-8.797449309555D+02 EE= 4.767554252794D+02 Leave Link 502 at Fri May 8 11:59:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 11:59:03 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 11:59:03 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7478262044 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 11:59:04 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 2.853D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 11:59:04 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 11:59:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.784478398863 Leave Link 401 at Fri May 8 11:59:05 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 11:59:07 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000167 CU -0.000345 UV -0.000219 TOTAL -230.495001 ITN= 1 MaxIt= 64 E= -230.4942696088 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4949287102 DE=-6.59D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4949736142 DE=-4.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4949337465 DE= 3.99D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4949077902 DE= 2.60D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4948886220 DE= 1.92D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4948771772 DE= 1.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4948699444 DE= 7.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4948656264 DE= 4.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4948629862 DE= 2.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4948613983 DE= 1.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4948604295 DE= 9.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4948598390 DE= 5.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4948594745 DE= 3.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4948592480 DE= 2.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4948591053 DE= 1.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4948590145 DE= 9.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4948589557 DE= 5.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4948589173 DE= 3.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4948588917 DE= 2.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4948588744 DE= 1.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4948588625 DE= 1.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.4948588543 DE= 8.21D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5171683832 ( 4) 0.8334440 ( 20) 0.2591862 ( 6)-0.2468834 ( 47)-0.1731367 ( 37) 0.1371679 ( 22) 0.1327738 ( 5)-0.1114097 ( 137)-0.1047416 ( 7)-0.0996229 ( 58) 0.0958850 ( 24) 0.0890020 ( 113) 0.0725336 ( 71)-0.0696744 ( 106) 0.0687461 ( 1)-0.0660701 ( 21)-0.0634796 ( 32)-0.0598837 ( 70)-0.0597800 ( 45) 0.0419468 ( 66) 0.0418985 ( 166)-0.0399755 ( 19)-0.0379945 ( 2)-0.0357059 ( 125)-0.0352656 ( 76) 0.0342415 ( 26) 0.0341521 ( 13) 0.0330684 ( 149) 0.0317203 ( 108)-0.0313498 ( 107)-0.0304204 ( 109)-0.0299878 ( 39)-0.0289920 ( 154)-0.0283507 ( 72)-0.0271060 ( 99)-0.0261915 ( 173)-0.0261406 ( 63) 0.0248861 ( 52)-0.0244363 ( 132) 0.0232361 ( 68) 0.0229748 ( 168)-0.0223716 ( 28) 0.0213315 ( 103) 0.0202066 ( 123)-0.0189049 ( 150) 0.0185678 ( 86)-0.0180151 ( 74)-0.0177443 ( 151) 0.0175316 ( 3) 0.0172361 ( 102)-0.0171467 ( ( 2) EIGENVALUE -230.4948588486 ( 1) 0.7704273 ( 13)-0.2559438 ( 3)-0.2526780 ( 9)-0.2333265 ( 2) 0.2327033 ( 31)-0.2088657 ( 64) 0.1434399 ( 23) 0.0859345 ( 101)-0.0845522 ( 17) 0.0798191 ( 36) 0.0785213 ( 67) 0.0727235 ( 30)-0.0719531 ( 41) 0.0682724 ( 4) 0.0662502 ( 78)-0.0651612 ( 48)-0.0609795 ( 69)-0.0574972 ( 43)-0.0554382 ( 6)-0.0544014 ( 105)-0.0538883 ( 33) 0.0486515 ( 73) 0.0464449 ( 88) 0.0447570 ( 62)-0.0439529 ( 160) 0.0408792 ( 84) 0.0400884 ( 57)-0.0397722 ( 85) 0.0396653 ( 152) 0.0378536 ( 171) 0.0364115 ( 42)-0.0340749 ( 135) 0.0314008 ( 142)-0.0303214 ( 50)-0.0302942 ( 38)-0.0297697 ( 126)-0.0275241 ( 55)-0.0262208 ( 120)-0.0258896 ( 60)-0.0250487 ( 53)-0.0248616 ( 95)-0.0248299 ( 22) 0.0247935 ( 34)-0.0245518 ( 51)-0.0240876 ( 116) 0.0240179 ( 46) 0.0238687 ( 93) 0.0231901 ( 90)-0.0209080 ( 14)-0.0197938 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190326D+01 2 0.293058D-03 0.167014D+01 3 0.156279D-02 0.536193D-01 0.166570D+01 4 0.500507D-01 -0.125423D+00 0.401223D+00 0.348265D+00 5 0.947220D-02 0.444565D+00 -0.661807D-01 -0.177940D-01 0.311741D+00 6 -0.141628D-02 -0.124857D-01 -0.727590D-01 0.282882D-01 -0.234584D-02 6 6 0.100889D+00 Density Matrix for State 1 1 2 3 4 5 1 0.189050D+01 2 -0.293112D-03 0.952092D+00 3 -0.156282D-02 -0.536193D-01 0.179375D+01 4 -0.500507D-01 0.125423D+00 -0.401224D+00 0.103109D+01 5 -0.947214D-02 -0.444565D+00 0.661809D-01 0.177940D-01 0.215467D+00 6 0.141625D-02 0.124857D-01 0.727590D-01 -0.282882D-01 0.234588D-02 6 6 0.117095D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.189688D+01 2 -0.269503D-07 0.131112D+01 3 -0.143972D-07 -0.123145D-07 0.172973D+01 4 0.595607D-09 -0.507826D-07 -0.838021D-07 0.689679D+00 5 0.303013D-07 -0.685713D-07 0.637626D-07 0.412669D-08 0.263604D+00 6 -0.165485D-07 -0.508852D-08 0.278880D-08 -0.723448D-08 0.202624D-07 6 6 0.108992D+00 MCSCF converged. Leave Link 510 at Fri May 8 12:01:51 2009, MaxMem= 157286400 cpu: 162.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:01:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:01:52 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0223095 Derivative Coupling 0.0007351652 0.0011345267 0.0036895614 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002485169 0.0002256755 0.0008920917 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0090600336 0.0120763003 0.0360979192 -0.0389075346 -0.0049544613 -0.0097728543 0.0260774032 -0.0079068138 -0.0268256927 0.0331172925 -0.0198292154 -0.0386487156 0.0012875205 -0.0059010532 0.0019392323 -0.0468120692 0.0134471094 -0.0122444995 -0.0013298694 0.0051853330 -0.0011096197 0.0155973693 0.0020343957 0.0419525887 -0.0014737876 0.0039491509 0.0000701607 0.0023999597 0.0005390523 0.0039598278 Unscaled Gradient Difference 0.0009306955 -0.0018075384 0.0014038604 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001761307 0.0008490209 0.0002829496 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0098610576 -0.0123592995 0.0140911753 0.0088285461 0.0027007421 -0.0112146451 0.0336213663 0.0041255760 -0.0127540110 0.0098413149 -0.0125072747 0.0833049002 0.0018960226 0.0073711575 -0.0024677833 -0.0605653113 -0.0599216429 -0.0704545211 0.0011539790 0.0113084514 -0.0045269535 -0.0097102025 0.0914869846 -0.0079703698 0.0064577718 -0.0099176457 0.0215765683 -0.0021391093 -0.0213285314 -0.0112711702 Gradient of iOther State -0.0364871950 -0.0135022000 0.0068820433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0043397626 0.0011665189 -0.0012735861 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0543082455 -0.0092437831 -0.0218849758 0.0373299322 -0.0152465914 -0.0602944632 0.0453849896 0.0099268043 0.0433204006 -0.0782931187 -0.0503441415 -0.0123260713 0.0002275229 0.0019202154 0.0006294465 -0.0306047773 -0.0118643841 0.0603858414 -0.0031785019 0.0010269026 -0.0004556498 0.0006446640 0.0894389552 -0.0098355281 0.0047793857 -0.0035683109 -0.0059289787 0.0015490903 0.0002900145 0.0007815211 Gradient of iVec State. -0.0355564995 -0.0153097384 0.0082859037 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0041636319 0.0020155398 -0.0009906364 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0641693032 -0.0216030826 -0.0077938005 0.0461584783 -0.0125458492 -0.0715091083 0.0790063560 0.0140523803 0.0305663896 -0.0684518038 -0.0628514162 0.0709788289 0.0021235455 0.0092913729 -0.0018383368 -0.0911700886 -0.0717860270 -0.0100686796 -0.0020245229 0.0123353540 -0.0049826033 -0.0090655386 0.1809259397 -0.0178058979 0.0112371575 -0.0134859565 0.0156475896 -0.0005900190 -0.0210385169 -0.0104896491 The angle between DerCp and UGrDif has cos= 0.064 and it is: 1.507 rad or : 86.35 degrees. The length**2 of DerCp is:0.0123 and GrDif is:0.0313 But the length of DerCp is:0.1108 and GrDif is:0.1770 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1108) and UGrDif(L=0.1770) is 86.35 degs Angle of Force (L=0.2877) and UGrDif(L=0.1770) is 40.03 degs Angle of Force (L=0.2877) and DerCp (L=0.1108) is 91.52 degs Projected Gradient of iVec State. -0.0365779190 -0.0128236601 0.0072511287 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0044329293 0.0009965196 -0.0011700917 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0535961107 -0.0037574684 -0.0183637760 0.0274743184 -0.0168994202 -0.0593805107 0.0420133992 0.0073356236 0.0412795957 -0.0742838548 -0.0510755512 -0.0409243960 0.0000014962 -0.0010967306 0.0016323557 -0.0244991433 0.0058926158 0.0757638899 -0.0037304188 -0.0008101029 0.0004691465 0.0061528066 0.0667518627 0.0004005142 0.0028608884 -0.0002914507 -0.0113598808 0.0025593870 0.0057777627 0.0044020245 Projected Ivec Gradient: RMS= 0.01820 MAX= 0.07576 Leave Link 1003 at Fri May 8 12:02:45 2009, MaxMem= 157286400 cpu: 53.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.180925940 RMS 0.028485536 Leave Link 716 at Fri May 8 12:02:45 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 12:02:46 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.765881171 ECS= 1.807311565 EG= 0.243449230 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.816641966 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 116.1010638004 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:02:50 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 12:02:50 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 12:02:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 12:02:51 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= 0.330557166563381 DIIS: error= 1.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.330557166563381 IErMin= 1 ErrMin= 1.92D-03 ErrMax= 1.92D-03 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.05D-03 MaxDP=7.21D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.329672130780907 Delta-E= -0.000885035782 Rises=F Damp=F DIIS: error= 8.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.329672130780907 IErMin= 2 ErrMin= 8.54D-04 ErrMax= 8.54D-04 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.54D-03 Coeff-Com: -0.580D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.575D+00 0.157D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.10D-04 MaxDP=5.29D-03 DE=-8.85D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.329425519452173 Delta-E= -0.000246611329 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.329425519452173 IErMin= 3 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 3.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: 0.291D+00-0.935D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.291D+00-0.933D+00 0.164D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=1.40D-03 DE=-2.47D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.329404348635791 Delta-E= -0.000021170816 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.329404348635791 IErMin= 4 ErrMin= 4.36D-05 ErrMax= 4.36D-05 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D+00 0.408D+00-0.863D+00 0.158D+01 Coeff: -0.123D+00 0.408D+00-0.863D+00 0.158D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=5.31D-04 DE=-2.12D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.329401409108073 Delta-E= -0.000002939528 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.329401409108073 IErMin= 5 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 6.91D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-01-0.765D-01 0.195D+00-0.708D+00 0.157D+01 Coeff: 0.223D-01-0.765D-01 0.195D+00-0.708D+00 0.157D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.63D-05 MaxDP=5.65D-04 DE=-2.94D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.329399713915947 Delta-E= -0.000001695192 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.329399713915947 IErMin= 6 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 6.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-01-0.876D-01 0.110D+00 0.483D+00-0.268D+01 0.314D+01 Coeff: 0.275D-01-0.876D-01 0.110D+00 0.483D+00-0.268D+01 0.314D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=1.17D-03 DE=-1.70D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.329397027974636 Delta-E= -0.000002685941 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.329397027974636 IErMin= 7 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 4.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.670D-01-0.115D+00-0.393D-01 0.962D+00-0.219D+01 Coeff-Com: 0.234D+01 Coeff: -0.199D-01 0.670D-01-0.115D+00-0.393D-01 0.962D+00-0.219D+01 Coeff: 0.234D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=1.33D-03 DE=-2.69D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.329394792193568 Delta-E= -0.000002235781 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.329394792193568 IErMin= 8 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-01-0.735D-01 0.127D+00-0.256D-03-0.669D+00 0.114D+01 Coeff-Com: -0.184D+01 0.229D+01 Coeff: 0.221D-01-0.735D-01 0.127D+00-0.256D-03-0.669D+00 0.114D+01 Coeff: -0.184D+01 0.229D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=1.43D-03 DE=-2.24D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.329393286294646 Delta-E= -0.000001505899 Rises=F Damp=F DIIS: error= 9.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.329393286294646 IErMin= 9 ErrMin= 9.67D-06 ErrMax= 9.67D-06 EMaxC= 1.00D-01 BMatC= 7.02D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-02-0.331D-01 0.631D-01-0.481D-01-0.134D+00 0.342D+00 Coeff-Com: -0.332D+00-0.516D+00 0.165D+01 Coeff: 0.967D-02-0.331D-01 0.631D-01-0.481D-01-0.134D+00 0.342D+00 Coeff: -0.332D+00-0.516D+00 0.165D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=9.78D-04 DE=-1.51D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.329392790889429 Delta-E= -0.000000495405 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.329392790889429 IErMin=10 ErrMin= 4.38D-06 ErrMax= 4.38D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 7.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D-03-0.393D-02 0.125D-01-0.316D-01 0.347D-01 0.473D-01 Coeff-Com: -0.912D-01 0.528D-02-0.386D+00 0.141D+01 Coeff: 0.933D-03-0.393D-02 0.125D-01-0.316D-01 0.347D-01 0.473D-01 Coeff: -0.912D-01 0.528D-02-0.386D+00 0.141D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.94D-05 MaxDP=4.27D-04 DE=-4.95D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.329392711323862 Delta-E= -0.000000079566 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.329392711323862 IErMin=11 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.546D-02 0.965D-02-0.242D-02-0.400D-01 0.498D-01 Coeff-Com: -0.247D-01 0.233D-01-0.460D-02-0.335D+00 0.133D+01 Coeff: 0.167D-02-0.546D-02 0.965D-02-0.242D-02-0.400D-01 0.498D-01 Coeff: -0.247D-01 0.233D-01-0.460D-02-0.335D+00 0.133D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=1.36D-04 DE=-7.96D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.329392703816666 Delta-E= -0.000000007507 Rises=F Damp=F DIIS: error= 6.63D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.329392703816666 IErMin=12 ErrMin= 6.63D-07 ErrMax= 6.63D-07 EMaxC= 1.00D-01 BMatC= 4.59D-11 BMatP= 3.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.282D-03-0.545D-03 0.102D-01-0.430D-01 0.561D-01 Coeff-Com: -0.126D-01-0.142D-01-0.162D-02 0.141D-01-0.331D+00 0.132D+01 Coeff: 0.123D-03-0.282D-03-0.545D-03 0.102D-01-0.430D-01 0.561D-01 Coeff: -0.126D-01-0.142D-01-0.162D-02 0.141D-01-0.331D+00 0.132D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=2.73D-05 DE=-7.51D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.329392703270557 Delta-E= -0.000000000546 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.329392703270557 IErMin=13 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 4.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-04-0.159D-03 0.422D-03-0.187D-02 0.684D-02-0.102D-01 Coeff-Com: 0.575D-03 0.630D-02 0.613D-02-0.112D-01 0.821D-01-0.560D+00 Coeff-Com: 0.148D+01 Coeff: 0.435D-04-0.159D-03 0.422D-03-0.187D-02 0.684D-02-0.102D-01 Coeff: 0.575D-03 0.630D-02 0.613D-02-0.112D-01 0.821D-01-0.560D+00 Coeff: 0.148D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=3.61D-06 DE=-5.46D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.329392703210942 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.329392703210942 IErMin=14 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 8.17D-13 BMatP= 5.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.815D-03-0.182D-02 0.522D-02-0.123D-01 0.134D-01 Coeff-Com: -0.269D-02-0.438D-02-0.251D-02 0.332D-02-0.421D-01 0.309D+00 Coeff-Com: -0.105D+01 0.179D+01 Coeff: -0.246D-03 0.815D-03-0.182D-02 0.522D-02-0.123D-01 0.134D-01 Coeff: -0.269D-02-0.438D-02-0.251D-02 0.332D-02-0.421D-01 0.309D+00 Coeff: -0.105D+01 0.179D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=2.32D-06 DE=-5.96D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.329392703199716 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.329392703199716 IErMin=15 ErrMin= 4.41D-08 ErrMax= 4.41D-08 EMaxC= 1.00D-01 BMatC= 8.05D-14 BMatP= 8.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.415D-03 0.923D-03-0.263D-02 0.606D-02-0.635D-02 Coeff-Com: 0.154D-02 0.155D-02 0.127D-02-0.150D-02 0.192D-01-0.145D+00 Coeff-Com: 0.514D+00-0.112D+01 0.173D+01 Coeff: 0.125D-03-0.415D-03 0.923D-03-0.263D-02 0.606D-02-0.635D-02 Coeff: 0.154D-02 0.155D-02 0.127D-02-0.150D-02 0.192D-01-0.145D+00 Coeff: 0.514D+00-0.112D+01 0.173D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=8.10D-07 DE=-1.12D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.329392703198309 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.329392703198309 IErMin=16 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 7.24D-15 BMatP= 8.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.11D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.875D-06-0.263D-04 0.290D-03-0.999D-03 0.112D-02-0.701D-03 Coeff-Com: 0.292D-03 0.965D-04-0.191D-03 0.791D-03-0.146D-02-0.181D-02 Coeff-Com: 0.594D-01-0.381D+00 0.132D+01 Coeff: 0.875D-06-0.263D-04 0.290D-03-0.999D-03 0.112D-02-0.701D-03 Coeff: 0.292D-03 0.965D-04-0.191D-03 0.791D-03-0.146D-02-0.181D-02 Coeff: 0.594D-01-0.381D+00 0.132D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=1.72D-07 DE=-1.41D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.329392703198209 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.56D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.329392703198209 IErMin=16 ErrMin= 3.56D-09 ErrMax= 3.56D-09 EMaxC= 1.00D-01 BMatC= 1.05D-15 BMatP= 7.24D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.75D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.706D-05-0.901D-04 0.330D-03-0.366D-03 0.266D-03-0.169D-03 Coeff-Com: -0.184D-05 0.555D-04-0.434D-03 0.168D-02-0.296D-02-0.114D-01 Coeff-Com: 0.138D+00-0.819D+00 0.169D+01 Coeff: 0.706D-05-0.901D-04 0.330D-03-0.366D-03 0.266D-03-0.169D-03 Coeff: -0.184D-05 0.555D-04-0.434D-03 0.168D-02-0.296D-02-0.114D-01 Coeff: 0.138D+00-0.819D+00 0.169D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.49D-09 MaxDP=5.72D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=8.49D-09 MaxDP=5.72D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.329392703198 A.U. after 18 cycles Convg = 0.8492D-08 -V/T = 1.0067 KE=-4.902317701804D+01 PE=-1.628953111993D+02 EE= 9.614681712010D+01 Leave Link 502 at Fri May 8 12:02:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:02:51 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: 0.329392703198 ONIOM: gridpoint 2 method: high system: model energy: -230.494858848562 ONIOM: gridpoint 3 method: low system: real energy: 0.394708577377 ONIOM: extrapolated energy = -230.429542974384 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1112) and UGrDif(L=0.1767) is 86.23 degs Angle of Force (L=0.2843) and UGrDif(L=0.1767) is 39.84 degs Angle of Force (L=0.2843) and DerCp (L=0.1112) is 91.56 degs Conical Intersection: SCoef= 0.25254143 EDif= -0.02230953 (' Scaled Projected Gradient of iVec State. ') -0.0263005711 -0.0096219808 0.0055229551 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0031762099 0.0008824094 -0.0007914507 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0574121316 -0.0066102690 -0.0148698242 0.0296556921 -0.0162098879 -0.0623408312 0.0508780966 0.0083878502 0.0378626649 -0.0716075367 -0.0544056554 -0.0192903717 0.0005008208 0.0008095979 0.0009940213 -0.0404674284 -0.0097147688 0.0573233208 -0.0034332758 0.0021600412 -0.0007167586 -0.0063653309 0.0869829057 0.0005596614 0.0045428218 -0.0028691187 -0.0057242626 0.0020083700 0.0002088761 0.0014708755 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:02:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026300571 0.009621981 -0.005522955 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.003176210 -0.000882409 0.000791451 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.057412132 0.006610269 0.014869824 26 6 -0.029655692 0.016209888 0.062340831 27 6 -0.050878097 -0.008387850 -0.037862665 28 6 0.071607537 0.054405655 0.019290372 29 1 -0.000500821 -0.000809598 -0.000994021 30 6 0.040467428 0.009714769 -0.057323321 31 1 0.003433276 -0.002160041 0.000716759 32 6 0.006365331 -0.086982906 -0.000559661 33 1 -0.004542822 0.002869119 0.005724263 34 1 -0.002008370 -0.000208876 -0.001470875 ------------------------------------------------------------------- Cartesian Forces: Max 0.086982906 RMS 0.018438998 Leave Link 716 at Fri May 8 12:02:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074571152 RMS 0.011466500 Search for a local minimum. Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- 0.00415 0.00459 0.00644 0.00677 0.01005 Eigenvalues --- 0.01254 0.01337 0.01506 0.01638 0.01892 Eigenvalues --- 0.02014 0.02128 0.02342 0.02884 0.02921 Eigenvalues --- 0.03276 0.03471 0.03685 0.03806 0.04072 Eigenvalues --- 0.04799 0.04844 0.04859 0.04935 0.05026 Eigenvalues --- 0.05239 0.05444 0.06011 0.06547 0.06969 Eigenvalues --- 0.07334 0.07968 0.07986 0.08274 0.08335 Eigenvalues --- 0.08654 0.08828 0.09106 0.09172 0.09246 Eigenvalues --- 0.10150 0.10711 0.11322 0.12252 0.12448 Eigenvalues --- 0.12629 0.12775 0.12994 0.15897 0.15923 Eigenvalues --- 0.16050 0.16259 0.16276 0.17328 0.17709 Eigenvalues --- 0.20520 0.21232 0.21657 0.22954 0.23596 Eigenvalues --- 0.27293 0.29165 0.29428 0.29739 0.30072 Eigenvalues --- 0.30179 0.30280 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.32719 0.32928 Eigenvalues --- 0.34982 0.36488 0.36491 0.36499 0.36604 Eigenvalues --- 0.38291 0.42055 0.45067 0.48419 0.74708 Eigenvalues --- 3.427331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 83.56 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.03313318 RMS(Int)= 0.00039781 Iteration 2 RMS(Cart)= 0.00055952 RMS(Int)= 0.00014479 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12200 0.00000 0.00000 0.00002 0.00002 2.12202 R2 2.12163 0.00000 0.00000 -0.00002 -0.00002 2.12160 R3 2.89292 0.00089 0.00000 0.00334 0.00332 2.89625 R4 2.98056 -0.02053 0.00000 0.02099 0.02102 3.00158 R5 2.11993 0.00000 0.00000 0.00003 0.00003 2.11996 R6 2.12058 0.00000 0.00000 -0.00001 -0.00001 2.12057 R7 2.88633 -0.00471 0.00000 -0.00335 -0.00335 2.88298 R8 2.12137 0.00000 0.00000 -0.00006 -0.00006 2.12131 R9 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 R10 2.90269 -0.00643 0.00000 0.00002 -0.00005 2.90264 R11 2.11867 0.00000 0.00000 0.00002 0.00002 2.11869 R12 2.12378 0.00000 0.00000 0.00005 0.00005 2.12383 R13 2.90022 -0.00554 0.00000 0.00044 0.00045 2.90066 R14 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11851 R15 2.12329 0.00000 0.00000 -0.00005 -0.00005 2.12324 R16 2.90445 -0.00657 0.00000 0.00005 -0.00001 2.90443 R17 2.12185 0.00000 0.00000 0.00004 0.00004 2.12190 R18 2.12070 0.00000 0.00000 0.00000 0.00000 2.12069 R19 2.88704 -0.00526 0.00000 -0.00470 -0.00469 2.88235 R20 2.12062 0.00000 0.00000 0.00001 0.00001 2.12062 R21 2.11973 0.00000 0.00000 -0.00001 -0.00001 2.11972 R22 2.86673 -0.00066 0.00000 -0.00707 -0.00707 2.85966 R23 2.12172 0.00000 0.00000 -0.00004 -0.00004 2.12168 R24 2.12188 0.00000 0.00000 0.00003 0.00003 2.12191 R25 2.81791 0.00351 0.00000 0.00493 0.00496 2.82287 R26 2.73687 -0.05522 0.00000 -0.02115 -0.02118 2.71569 R27 2.75781 -0.05602 0.00000 -0.01924 -0.01926 2.73854 R28 3.09938 -0.07221 0.00000 -0.00157 -0.00149 3.09789 R29 2.02333 0.00110 0.00000 0.00011 0.00011 2.02344 R30 3.03796 -0.06479 0.00000 -0.02028 -0.02032 3.01765 R31 2.02192 0.00193 0.00000 0.00064 0.00064 2.02256 R32 3.01214 -0.07457 0.00000 -0.01583 -0.01574 2.99640 R33 2.02981 -0.00073 0.00000 -0.00051 -0.00051 2.02930 R34 2.90182 -0.05198 0.00000 -0.01805 -0.01808 2.88374 R35 2.03087 -0.00049 0.00000 0.00005 0.00005 2.03092 A1 1.86790 0.00176 0.00000 -0.00696 -0.00696 1.86094 A2 1.93226 -0.00342 0.00000 0.00135 0.00129 1.93355 A3 2.07532 -0.00069 0.00000 0.00491 0.00494 2.08026 A4 1.96093 -0.00293 0.00000 0.00697 0.00702 1.96795 A5 2.12985 -0.00376 0.00000 0.00414 0.00410 2.13395 A6 1.45473 0.00964 0.00000 -0.00954 -0.00950 1.44524 A7 1.86528 -0.00021 0.00000 -0.00669 -0.00669 1.85859 A8 1.91704 0.00184 0.00000 0.00623 0.00625 1.92329 A9 1.96633 -0.00267 0.00000 -0.00242 -0.00250 1.96382 A10 1.87590 -0.00041 0.00000 0.00015 0.00016 1.87606 A11 1.88747 0.00194 0.00000 -0.00235 -0.00233 1.88514 A12 1.94748 -0.00039 0.00000 0.00449 0.00447 1.95195 A13 1.89460 0.00071 0.00000 -0.00123 -0.00125 1.89335 A14 1.89316 0.00272 0.00000 0.00191 0.00192 1.89508 A15 1.99644 -0.00571 0.00000 -0.00289 -0.00290 1.99353 A16 1.86539 -0.00084 0.00000 0.00180 0.00181 1.86720 A17 1.89793 0.00080 0.00000 -0.00397 -0.00398 1.89395 A18 1.91190 0.00256 0.00000 0.00464 0.00465 1.91655 A19 1.87708 0.00297 0.00000 -0.00648 -0.00648 1.87060 A20 1.91855 0.00041 0.00000 0.00295 0.00290 1.92145 A21 2.01290 -0.00553 0.00000 0.00720 0.00726 2.02016 A22 1.85799 -0.00084 0.00000 -0.00060 -0.00059 1.85741 A23 1.88012 0.00257 0.00000 -0.00449 -0.00450 1.87562 A24 1.91032 0.00083 0.00000 0.00054 0.00047 1.91079 A25 1.86095 0.00242 0.00000 -0.00897 -0.00885 1.85210 A26 1.91415 0.00077 0.00000 0.00057 0.00053 1.91469 A27 2.04439 -0.00512 0.00000 0.01656 0.01628 2.06067 A28 1.85293 -0.00076 0.00000 -0.00290 -0.00294 1.84999 A29 1.86233 0.00279 0.00000 -0.01007 -0.00994 1.85238 A30 1.91813 0.00038 0.00000 0.00226 0.00223 1.92035 A31 1.90334 0.00064 0.00000 -0.00529 -0.00540 1.89793 A32 1.87969 0.00253 0.00000 -0.00041 -0.00049 1.87920 A33 2.05719 -0.00526 0.00000 0.01171 0.01203 2.06922 A34 1.85428 -0.00075 0.00000 -0.00075 -0.00072 1.85356 A35 1.89532 0.00073 0.00000 -0.00262 -0.00271 1.89261 A36 1.86367 0.00252 0.00000 -0.00362 -0.00373 1.85994 A37 1.93417 0.00066 0.00000 0.00750 0.00745 1.94162 A38 1.90984 0.00292 0.00000 0.00216 0.00215 1.91199 A39 1.92953 -0.00619 0.00000 -0.02256 -0.02261 1.90692 A40 1.88168 -0.00097 0.00000 0.00405 0.00400 1.88568 A41 1.91102 0.00310 0.00000 0.00988 0.00995 1.92097 A42 1.89659 0.00064 0.00000 -0.00047 -0.00057 1.89602 A43 1.91369 -0.00253 0.00000 0.00110 0.00098 1.91467 A44 1.96574 -0.00116 0.00000 0.01189 0.01195 1.97769 A45 1.75946 0.00660 0.00000 -0.02519 -0.02509 1.73438 A46 1.88287 0.00101 0.00000 -0.00167 -0.00172 1.88115 A47 1.94742 -0.00054 0.00000 0.00615 0.00616 1.95358 A48 1.99298 -0.00332 0.00000 0.00714 0.00705 2.00003 A49 2.14929 0.00399 0.00000 0.00312 0.00295 2.15224 A50 2.13661 0.00222 0.00000 -0.00408 -0.00465 2.13196 A51 1.99484 -0.00593 0.00000 0.00400 0.00379 1.99863 A52 2.01674 0.00015 0.00000 -0.00139 -0.00125 2.01549 A53 2.16909 0.00048 0.00000 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D79 -3.09899 0.00475 0.00000 -0.00931 -0.00938 -3.10837 D80 3.03907 0.00566 0.00000 0.04767 0.04763 3.08670 D81 -0.01722 0.00038 0.00000 0.05254 0.05253 0.03531 D82 -0.02961 0.00126 0.00000 0.00233 0.00237 -0.02723 D83 -3.08589 -0.00402 0.00000 0.00720 0.00727 -3.07862 D84 0.79888 0.00554 0.00000 -0.00952 -0.00965 0.78923 D85 -2.43132 0.00350 0.00000 0.06039 0.06030 -2.37103 D86 -2.37799 0.00332 0.00000 -0.00241 -0.00256 -2.38055 D87 0.67500 0.00128 0.00000 0.06750 0.06738 0.74238 D88 -0.79363 -0.00559 0.00000 0.00656 0.00658 -0.78705 D89 2.45377 -0.00332 0.00000 -0.05027 -0.05019 2.40358 D90 2.26858 -0.00092 0.00000 0.00221 0.00221 2.27079 D91 -0.76721 0.00135 0.00000 -0.05463 -0.05455 -0.82177 D92 3.07415 -0.00206 0.00000 0.01091 0.01088 3.08503 D93 -1.25360 0.00003 0.00000 0.02144 0.02136 -1.23225 D94 0.02931 -0.00087 0.00000 -0.06542 -0.06549 -0.03619 D95 1.98474 0.00122 0.00000 -0.05488 -0.05501 1.92973 D96 3.13137 0.00489 0.00000 -0.01201 -0.01198 3.11939 D97 1.25997 -0.00056 0.00000 -0.01681 -0.01668 1.24329 D98 -0.12039 0.00286 0.00000 0.04702 0.04705 -0.07334 D99 -1.99179 -0.00259 0.00000 0.04221 0.04236 -1.94943 Item Value Threshold Converged? Maximum Force 0.074571 0.000450 NO RMS Force 0.011466 0.000300 NO Maximum Displacement 0.139159 0.001800 NO RMS Displacement 0.033125 0.001200 NO Predicted change in Energy=-4.725281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:02:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061916 0.283880 0.822262 2 1 0 -3.364231 0.314818 1.903282 3 1 0 -3.757558 -0.436480 0.314689 4 6 0 -3.106432 1.685895 0.204752 5 1 0 -3.375675 1.549541 -0.875722 6 1 0 -3.920802 2.293385 0.681188 7 6 0 -1.757499 2.395652 0.268800 8 1 0 -1.308818 2.216335 1.282038 9 1 0 -1.930242 3.500822 0.177712 10 6 0 -0.752406 1.936200 -0.797980 11 1 0 -0.851340 2.635170 -1.668989 12 1 0 -1.030935 0.915330 -1.176601 13 6 0 0.721764 1.938897 -0.370275 14 1 0 1.001398 3.014628 -0.223972 15 1 0 0.824769 1.452408 0.637264 16 6 0 1.758418 1.356804 -1.344319 17 1 0 1.269898 0.547022 -1.949640 18 1 0 2.035837 2.166324 -2.070335 19 6 0 3.066349 0.813468 -0.778135 20 1 0 3.912036 0.952820 -1.502492 21 1 0 3.323430 1.362254 0.165779 22 6 0 2.897771 -0.654846 -0.453150 23 1 0 3.102486 -1.271167 -1.369010 24 1 0 3.584260 -1.011523 0.360694 25 6 0 1.448704 -0.658894 -0.090355 26 6 0 0.402254 -0.973597 -1.023683 27 6 0 0.984902 -0.306127 1.236503 28 6 0 -1.123451 -0.874907 -0.432162 29 1 0 0.562027 -1.282675 -2.036334 30 6 0 -0.595924 -0.278978 1.460657 31 1 0 1.613903 0.009805 2.042773 32 6 0 -1.522193 0.384175 0.445294 33 1 0 -1.788155 -1.677379 -0.691748 34 1 0 -0.972654 -0.703545 2.373255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122923 0.000000 3 H 1.122705 1.800772 0.000000 4 C 1.532628 2.198026 2.222730 0.000000 5 H 2.140909 3.040976 2.346740 1.121833 0.000000 6 H 2.189909 2.391237 2.759191 1.122156 1.809541 7 C 2.543109 3.095640 3.467464 1.525606 2.155070 8 H 2.649364 2.868176 3.737582 2.161788 3.061444 9 H 3.470569 3.896735 4.342833 2.162895 2.646979 10 C 3.269432 4.092350 3.987303 2.570907 2.652752 11 H 4.076953 4.945683 4.670773 3.081796 2.860093 12 H 2.918744 3.910315 3.389072 2.609520 2.447562 13 C 4.298541 4.949954 5.116240 3.879400 4.146816 14 H 5.006207 5.556339 5.903216 4.338617 4.661548 15 H 4.062758 4.521574 4.966858 3.961808 4.465680 16 C 5.392667 6.154200 6.032758 5.116120 5.159035 17 H 5.149495 6.031092 5.600873 5.009061 4.872339 18 H 6.156119 6.955461 6.784272 5.643559 5.576019 19 C 6.355892 6.985056 7.022986 6.311134 6.484674 20 H 7.381597 8.059181 8.003435 7.260232 7.338914 21 H 6.508955 6.988622 7.307394 6.438119 6.782168 22 C 6.166502 6.760598 6.703034 6.477835 6.662883 23 H 6.724559 7.419007 7.112788 7.054899 7.082817 24 H 6.786955 7.240185 7.364447 7.215659 7.518542 25 C 4.697594 5.299721 5.226729 5.131704 5.363639 26 C 4.121800 4.941006 4.402701 4.570867 4.545423 27 C 4.110528 4.443549 4.832976 4.666013 5.188413 28 C 2.583411 3.448310 2.772819 3.300845 3.338743 29 H 4.874282 5.786887 4.990208 5.224219 4.987381 30 C 2.608730 2.865664 3.366598 3.426467 4.065608 31 H 4.840253 4.989420 5.660216 5.335650 5.981997 32 C 1.588368 2.350243 2.384825 2.064497 2.557060 33 H 2.785898 3.631397 2.536000 3.721986 3.600983 34 H 2.783092 2.641510 3.473429 3.868442 4.626744 6 7 8 9 10 6 H 0.000000 7 C 2.204631 0.000000 8 H 2.681309 1.122551 0.000000 9 H 2.381957 1.122292 1.804331 0.000000 10 C 3.514862 1.536011 2.171300 2.187994 0.000000 11 H 3.880946 2.152561 3.015505 2.307311 1.121162 12 H 3.701587 2.192814 2.795486 3.054127 1.123881 13 C 4.773327 2.600728 2.632560 3.126185 1.534964 14 H 5.056437 2.870099 2.870964 2.998708 2.137363 15 H 4.819711 2.773731 2.356165 3.463708 2.186655 16 C 6.101918 4.005375 4.128496 4.529857 2.634088 17 H 6.075722 4.183783 4.458713 4.846798 2.710322 18 H 6.562665 4.462459 4.735781 4.750198 3.073457 19 C 7.289722 5.183521 5.035318 5.753384 3.980428 20 H 8.241294 6.112517 6.050404 6.591480 4.818754 21 H 7.321990 5.185977 4.840786 5.672273 4.227372 22 C 7.514767 5.612333 5.380515 6.401349 4.489567 23 H 8.138545 6.304557 6.216939 7.105813 5.047124 24 H 8.206771 6.336535 5.933814 7.127726 5.370127 25 C 6.175988 4.442857 4.213589 5.365853 3.475648 26 C 5.680543 4.205578 4.291828 5.186937 3.138646 27 C 5.579585 3.969486 3.409698 4.910393 3.490757 28 C 4.370675 3.404397 3.539579 4.491087 2.858988 29 H 6.345777 4.921781 5.172497 5.830544 3.690854 30 C 4.275446 3.150147 2.601290 4.208710 3.167482 31 H 6.140164 4.495064 3.740293 5.312873 4.168968 32 C 3.074745 2.032869 2.025458 3.154615 2.132389 33 H 4.711699 4.184874 4.391652 5.252611 3.760587 34 H 4.531695 3.827497 3.135197 4.838811 4.132009 11 12 13 14 15 11 H 0.000000 12 H 1.797930 0.000000 13 C 2.155484 2.183989 0.000000 14 H 2.380063 3.073261 1.121069 0.000000 15 H 3.086595 2.649943 1.123572 1.792611 0.000000 16 C 2.924118 2.829049 1.536960 2.139307 2.192604 17 H 2.989779 2.455009 2.175353 3.023094 2.776677 18 H 2.952403 3.430574 2.160721 2.280074 3.050812 19 C 4.411406 4.117874 2.632493 3.068586 2.726954 20 H 5.054480 4.953844 3.525918 3.789126 3.789375 21 H 4.734489 4.578451 2.718186 2.876469 2.544353 22 C 5.134033 4.292268 3.386647 4.136881 3.150692 23 H 5.566165 4.680059 4.119444 4.908535 4.078112 24 H 6.090364 5.232214 4.175306 4.819014 3.709749 25 C 4.316613 3.131569 2.712068 3.703066 2.318690 26 C 3.874419 2.376018 3.001941 4.111502 2.970314 27 C 4.523814 3.373222 2.773284 3.627763 1.864719 28 C 3.731544 1.941055 3.365433 4.436981 3.218016 29 H 4.181155 2.847436 3.630398 4.684496 3.833776 30 C 4.283944 2.927582 3.163476 4.029547 2.386220 31 H 5.171764 4.263744 3.215604 3.813431 2.163168 32 C 3.160255 1.775951 2.849150 3.706172 2.585770 33 H 4.520034 2.744194 4.413671 5.478627 4.288265 34 H 5.244185 3.902004 4.168994 4.946442 3.300384 16 17 18 19 20 16 C 0.000000 17 H 1.122859 0.000000 18 H 1.122222 1.795374 0.000000 19 C 1.525274 2.161170 2.135873 0.000000 20 H 2.196882 2.710260 2.305463 1.122185 0.000000 21 H 2.174784 3.058855 2.702708 1.121708 1.815825 22 C 2.477709 2.516732 3.364107 1.513268 2.171277 23 H 2.951840 2.646001 3.666871 2.167059 2.370509 24 H 3.442345 3.622565 4.290248 2.212636 2.727186 25 C 2.394032 2.223319 3.499558 2.292960 3.264928 26 C 2.715282 1.980527 3.690959 3.217343 4.032234 27 C 3.166118 3.310678 4.260593 3.105588 4.201803 28 C 3.757357 3.170605 4.681217 4.530422 5.462812 29 H 2.979443 1.963768 3.750848 3.499786 4.062633 30 C 4.010810 3.974128 5.037219 4.429207 5.533469 31 H 3.647969 4.043056 4.663288 3.273071 4.328925 32 C 3.861493 3.682119 4.707868 4.768205 5.800696 33 H 4.712781 3.985215 5.594414 5.456922 6.329885 34 H 5.052143 5.027960 6.085447 5.342858 6.451757 21 22 23 24 25 21 H 0.000000 22 C 2.152429 0.000000 23 H 3.056027 1.122747 0.000000 24 H 2.396005 1.122866 1.814222 0.000000 25 C 2.768617 1.493797 2.178264 2.210970 0.000000 26 C 3.924830 2.579673 2.738439 3.470317 1.437080 27 C 3.065722 2.575965 3.493446 2.832187 1.449175 28 C 5.013698 4.027293 4.346636 4.775963 2.603743 29 H 4.412515 2.890733 2.626667 3.866931 2.227585 30 C 4.442036 4.001230 4.761270 4.384117 2.594317 31 H 2.876579 2.884390 3.936627 2.784744 2.241580 32 C 4.951245 4.628482 5.236364 5.294430 3.193923 33 H 6.008579 4.802125 4.953995 5.514875 3.446193 34 H 5.253267 4.792821 5.561790 4.991064 3.454612 26 27 28 29 30 26 C 0.000000 27 C 2.427640 0.000000 28 C 1.639333 2.748291 0.000000 29 H 1.070756 3.441501 2.362303 0.000000 30 C 2.766008 1.596870 2.053334 3.818011 0.000000 31 H 3.440686 1.070293 3.794881 4.406365 2.303387 32 C 2.775776 2.718097 1.585626 3.644288 1.526011 33 H 2.324518 3.645317 1.073862 2.736249 2.830158 34 H 3.674573 2.298298 2.814689 4.704797 1.074718 31 32 33 34 31 H 0.000000 32 C 3.539377 0.000000 33 H 4.679551 2.369305 0.000000 34 H 2.703399 2.280825 3.317776 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): 1.3953268 0.5672113 0.4814750 Leave Link 202 at Fri May 8 12:02:54 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 12:02:54 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= 447.543616848 ECS= 5.320072368 EG= 0.690840547 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 453.554529763 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 529.5625590064 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:02:54 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 12:02:54 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 12:02:54 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 12:02:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=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= 0.423526835824987 DIIS: error= 2.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.423526835824987 IErMin= 1 ErrMin= 2.72D-03 ErrMax= 2.72D-03 EMaxC= 1.00D-01 BMatC= 9.18D-04 BMatP= 9.18D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.67D-04 MaxDP=7.27D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.420291312791505 Delta-E= -0.003235523033 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.420291312791505 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 9.18D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.471D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.466D+00 0.147D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=4.99D-04 MaxDP=4.97D-03 DE=-3.24D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.419594391912028 Delta-E= -0.000696920879 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.419594391912028 IErMin= 3 ErrMin= 1.94D-04 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.164D+00-0.651D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.164D+00-0.650D+00 0.149D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=1.67D-03 DE=-6.97D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.419540161942791 Delta-E= -0.000054229969 Rises=F Damp=F DIIS: error= 9.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.419540161942791 IErMin= 4 ErrMin= 9.22D-05 ErrMax= 9.22D-05 EMaxC= 1.00D-01 BMatC= 6.28D-07 BMatP= 6.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.514D-01-0.315D+00 0.127D+01 Coeff: -0.706D-02 0.514D-01-0.315D+00 0.127D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=6.19D-04 DE=-5.42D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.419534322010691 Delta-E= -0.000005839932 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.419534322010691 IErMin= 5 ErrMin= 5.07D-05 ErrMax= 5.07D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 6.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.632D-01-0.642D-01-0.665D+00 0.168D+01 Coeff: -0.176D-01 0.632D-01-0.642D-01-0.665D+00 0.168D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=5.17D-04 DE=-5.84D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.419532455389231 Delta-E= -0.000001866621 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.419532455389231 IErMin= 6 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-01-0.598D-01 0.135D+00-0.103D-01-0.605D+00 0.153D+01 Coeff: 0.149D-01-0.598D-01 0.135D+00-0.103D-01-0.605D+00 0.153D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.09D-04 DE=-1.87D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.419532183481806 Delta-E= -0.000000271907 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.419532183481806 IErMin= 7 ErrMin= 7.75D-06 ErrMax= 7.75D-06 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-03 0.384D-02-0.119D-01 0.240D-01 0.496D-01-0.559D+00 Coeff-Com: 0.149D+01 Coeff: -0.851D-03 0.384D-02-0.119D-01 0.240D-01 0.496D-01-0.559D+00 Coeff: 0.149D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=9.13D-05 DE=-2.72D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.419532141130617 Delta-E= -0.000000042351 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.419532141130617 IErMin= 8 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-03 0.215D-02-0.312D-02-0.189D-01 0.545D-01 0.510D-03 Coeff-Com: -0.489D+00 0.145D+01 Coeff: -0.570D-03 0.215D-02-0.312D-02-0.189D-01 0.545D-01 0.510D-03 Coeff: -0.489D+00 0.145D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=3.19D-05 DE=-4.24D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.419532135766872 Delta-E= -0.000000005364 Rises=F Damp=F DIIS: error= 7.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.419532135766872 IErMin= 9 ErrMin= 7.26D-07 ErrMax= 7.26D-07 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 4.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.127D-02 0.267D-02 0.228D-02-0.161D-01 0.320D-01 Coeff-Com: 0.224D-01-0.424D+00 0.138D+01 Coeff: 0.322D-03-0.127D-02 0.267D-02 0.228D-02-0.161D-01 0.320D-01 Coeff: 0.224D-01-0.424D+00 0.138D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=6.08D-07 MaxDP=9.61D-06 DE=-5.36D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.419532135292343 Delta-E= -0.000000000475 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.419532135292343 IErMin=10 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 5.45D-12 BMatP= 4.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.506D-03-0.938D-03-0.172D-02 0.783D-02-0.165D-01 Coeff-Com: 0.204D-01 0.566D-01-0.482D+00 0.142D+01 Coeff: -0.132D-03 0.506D-03-0.938D-03-0.172D-02 0.783D-02-0.165D-01 Coeff: 0.204D-01 0.566D-01-0.482D+00 0.142D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=2.51D-06 DE=-4.75D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.419532135221289 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.419532135221289 IErMin=11 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 5.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-04-0.207D-03 0.413D-03 0.438D-03-0.261D-02 0.585D-02 Coeff-Com: -0.820D-02-0.137D-01 0.169D+00-0.774D+00 0.162D+01 Coeff: 0.532D-04-0.207D-03 0.413D-03 0.438D-03-0.261D-02 0.585D-02 Coeff: -0.820D-02-0.137D-01 0.169D+00-0.774D+00 0.162D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=2.51D-06 DE=-7.11D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.419532135185023 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.419532135185023 IErMin=12 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-05 0.297D-04-0.410D-04-0.210D-03 0.736D-03-0.214D-02 Coeff-Com: 0.512D-02-0.852D-02 0.423D-02 0.116D+00-0.790D+00 0.167D+01 Coeff: -0.823D-05 0.297D-04-0.410D-04-0.210D-03 0.736D-03-0.214D-02 Coeff: 0.512D-02-0.852D-02 0.423D-02 0.116D+00-0.790D+00 0.167D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.61D-06 DE=-3.63D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.419532135155009 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.419532135155009 IErMin=13 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 7.86D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-05 0.743D-05 0.131D-04-0.211D-03 0.521D-03-0.129D-02 Coeff-Com: 0.262D-02-0.442D-02 0.544D-02 0.302D-01-0.850D-01-0.766D+00 Coeff-Com: 0.182D+01 Coeff: -0.261D-05 0.743D-05 0.131D-04-0.211D-03 0.521D-03-0.129D-02 Coeff: 0.262D-02-0.442D-02 0.544D-02 0.302D-01-0.850D-01-0.766D+00 Coeff: 0.182D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=3.19D-06 DE=-3.00D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.419532135127383 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.419532135127383 IErMin=14 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 6.03D-13 BMatP= 7.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-05 0.594D-05 0.198D-04-0.266D-03 0.578D-03-0.121D-02 Coeff-Com: 0.269D-02-0.430D-02 0.249D-02 0.367D-01-0.626D-01-0.222D+00 Coeff-Com: -0.362D+00 0.161D+01 Coeff: -0.243D-05 0.594D-05 0.198D-04-0.266D-03 0.578D-03-0.121D-02 Coeff: 0.269D-02-0.430D-02 0.249D-02 0.367D-01-0.626D-01-0.222D+00 Coeff: -0.362D+00 0.161D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=3.32D-06 DE=-2.76D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.419532135103850 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.419532135103850 IErMin=15 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 4.28D-13 BMatP= 6.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-06-0.213D-05 0.242D-04-0.101D-03 0.176D-03-0.733D-03 Coeff-Com: 0.183D-02-0.344D-02 0.117D-01-0.246D-01 0.460D-01 0.238D-01 Coeff-Com: -0.611D+00 0.874D-01 0.147D+01 Coeff: -0.398D-06-0.213D-05 0.242D-04-0.101D-03 0.176D-03-0.733D-03 Coeff: 0.183D-02-0.344D-02 0.117D-01-0.246D-01 0.460D-01 0.238D-01 Coeff: -0.611D+00 0.874D-01 0.147D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=3.62D-06 DE=-2.35D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.419532135084523 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 5.59D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.419532135084523 IErMin=16 ErrMin= 5.59D-08 ErrMax= 5.59D-08 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 4.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-06 0.126D-05 0.157D-04-0.141D-03 0.375D-03-0.116D-02 Coeff-Com: 0.250D-02-0.327D-02 0.517D-02-0.696D-02-0.219D-01 0.124D+00 Coeff-Com: -0.348D-01-0.621D+00 0.424D+00 0.113D+01 Coeff: -0.984D-06 0.126D-05 0.157D-04-0.141D-03 0.375D-03-0.116D-02 Coeff: 0.250D-02-0.327D-02 0.517D-02-0.696D-02-0.219D-01 0.124D+00 Coeff: -0.348D-01-0.621D+00 0.424D+00 0.113D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=2.28D-06 DE=-1.93D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.419532135075883 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.419532135075883 IErMin=17 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 3.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-05 0.108D-04-0.117D-04-0.499D-04 0.150D-03-0.173D-03 Coeff-Com: 0.222D-03-0.657D-03 0.169D-02-0.544D-02-0.596D-02 0.113D-01 Coeff-Com: -0.295D-01 0.300D-01-0.586D+00 0.829D-01 0.150D+01 Coeff: -0.329D-05 0.108D-04-0.117D-04-0.499D-04 0.150D-03-0.173D-03 Coeff: 0.222D-03-0.657D-03 0.169D-02-0.544D-02-0.596D-02 0.113D-01 Coeff: -0.295D-01 0.300D-01-0.586D+00 0.829D-01 0.150D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=3.48D-06 DE=-8.64D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.419532135070767 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.419532135070767 IErMin=18 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-05 0.113D-04-0.114D-04-0.533D-04 0.152D-03-0.204D-03 Coeff-Com: 0.276D-03-0.746D-03 0.265D-02-0.842D-02-0.852D-02 0.417D-01 Coeff-Com: -0.215D-01 0.211D-01-0.489D+00-0.497D-01 0.128D+01 0.232D+00 Coeff: -0.347D-05 0.113D-04-0.114D-04-0.533D-04 0.152D-03-0.204D-03 Coeff: 0.276D-03-0.746D-03 0.265D-02-0.842D-02-0.852D-02 0.417D-01 Coeff: -0.215D-01 0.211D-01-0.489D+00-0.497D-01 0.128D+01 0.232D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.46D-07 DE=-5.12D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.419532135068153 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.419532135068153 IErMin=19 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-05-0.408D-05 0.554D-05 0.996D-05-0.355D-04 0.781D-04 Coeff-Com: -0.198D-03 0.822D-03-0.284D-02 0.847D-02-0.794D-02-0.324D-01 Coeff-Com: 0.224D-02-0.619D-02 0.128D+00-0.535D-01-0.431D+00 0.142D-01 Coeff-Com: 0.138D+01 Coeff: 0.121D-05-0.408D-05 0.554D-05 0.996D-05-0.355D-04 0.781D-04 Coeff: -0.198D-03 0.822D-03-0.284D-02 0.847D-02-0.794D-02-0.324D-01 Coeff: 0.224D-02-0.619D-02 0.128D+00-0.535D-01-0.431D+00 0.142D-01 Coeff: 0.138D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=7.72D-08 MaxDP=1.32D-06 DE=-2.61D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.419532135068039 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.81D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.419532135068039 IErMin=20 ErrMin= 8.81D-09 ErrMax= 8.81D-09 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 1.26D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.85D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.86D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.86D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.86D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.87D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.120D-04-0.456D-04 0.470D-03-0.255D-02 0.900D-02-0.139D-01 Coeff-Com: -0.636D-02 0.105D-01-0.107D-01 0.680D-01-0.271D-01-0.326D+00 Coeff-Com: -0.718D-01 0.102D+01 0.346D+00 Coeff: 0.120D-04-0.456D-04 0.470D-03-0.255D-02 0.900D-02-0.139D-01 Coeff: -0.636D-02 0.105D-01-0.107D-01 0.680D-01-0.271D-01-0.326D+00 Coeff: -0.718D-01 0.102D+01 0.346D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=5.35D-09 MaxDP=6.12D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=5.35D-09 MaxDP=6.12D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.419532135068 A.U. after 21 cycles Convg = 0.5351D-08 -V/T = 1.0034 KE=-1.240082468311D+02 PE=-8.840747231330D+02 EE= 4.789399430929D+02 Leave Link 502 at Fri May 8 12:02:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:02:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:02:55 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5049939531 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 12:02:55 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 2.705D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:02:55 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 12:02:56 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= -230.792502358210 Leave Link 401 at Fri May 8 12:02:56 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 12:02:58 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000158 CU -0.000319 UV -0.000215 TOTAL -230.497891 ITN= 1 MaxIt= 64 E= -230.4971982116 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4978160665 DE=-6.18D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4978521669 DE=-3.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4978139623 DE= 3.82D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4977891057 DE= 2.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4977708366 DE= 1.83D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4977601079 DE= 1.07D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4977533169 DE= 6.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4977493228 DE= 3.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4977468930 DE= 2.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4977454533 DE= 1.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4977445843 DE= 8.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4977440630 DE= 5.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4977437458 DE= 3.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4977435520 DE= 1.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4977434319 DE= 1.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4977433566 DE= 7.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4977433086 DE= 4.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4977432776 DE= 3.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4977432571 DE= 2.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4977432434 DE= 1.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4977432340 DE= 9.39D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5220326827 ( 4) 0.8369784 ( 20) 0.2608942 ( 6)-0.2479535 ( 47)-0.1720789 ( 37) 0.1388795 ( 22) 0.1335270 ( 5)-0.1092670 ( 137)-0.1044642 ( 7)-0.0989466 ( 58) 0.0955162 ( 24) 0.0846878 ( 113) 0.0698103 ( 106) 0.0677200 ( 71)-0.0674345 ( 21)-0.0615306 ( 32)-0.0602130 ( 70)-0.0583346 ( 66) 0.0416906 ( 1)-0.0412421 ( 45) 0.0404836 ( 166)-0.0394890 ( 19)-0.0352747 ( 125)-0.0349808 ( 2)-0.0340857 ( 26) 0.0337919 ( 76) 0.0318638 ( 149) 0.0314344 ( 108)-0.0310487 ( 13) 0.0304764 ( 109)-0.0304522 ( 107)-0.0293399 ( 39)-0.0278363 ( 154)-0.0273125 ( 72)-0.0263234 ( 173)-0.0255939 ( 99)-0.0246557 ( 63) 0.0242655 ( 52)-0.0237394 ( 132) 0.0229725 ( 68) 0.0228851 ( 168)-0.0219841 ( 28) 0.0203686 ( 103) 0.0193276 ( 123)-0.0186364 ( 74)-0.0185586 ( 86)-0.0179211 ( 150) 0.0176533 ( 151) 0.0170484 ( 102)-0.0164608 ( 124) 0.0160960 ( ( 2) EIGENVALUE -230.4977432275 ( 1) 0.7742112 ( 13)-0.2557568 ( 3)-0.2528309 ( 9)-0.2339959 ( 2) 0.2336654 ( 31)-0.2079097 ( 64) 0.1411304 ( 23) 0.0870282 ( 101)-0.0839790 ( 17) 0.0794113 ( 36) 0.0749363 ( 67) 0.0728666 ( 30)-0.0704025 ( 41) 0.0676460 ( 78)-0.0653729 ( 48)-0.0610663 ( 69)-0.0572829 ( 43)-0.0544087 ( 6)-0.0538352 ( 105)-0.0529236 ( 33) 0.0470885 ( 88) 0.0448044 ( 73) 0.0446902 ( 62)-0.0436936 ( 4) 0.0416983 ( 160) 0.0400704 ( 84) 0.0392067 ( 85) 0.0390684 ( 57)-0.0388514 ( 152) 0.0376337 ( 171) 0.0356147 ( 42)-0.0331497 ( 135) 0.0308262 ( 50)-0.0295604 ( 142)-0.0290825 ( 38)-0.0288518 ( 126)-0.0268624 ( 55)-0.0259655 ( 120)-0.0256292 ( 95)-0.0249659 ( 34)-0.0242921 ( 60)-0.0242280 ( 116) 0.0240527 ( 22) 0.0239479 ( 51)-0.0238763 ( 53)-0.0238622 ( 46) 0.0233018 ( 93) 0.0224212 ( 14)-0.0207193 ( 90)-0.0205401 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190673D+01 2 0.194445D-02 0.167635D+01 3 0.234269D-02 0.477821D-01 0.166739D+01 4 0.462149D-01 -0.753816D-01 0.407296D+00 0.343669D+00 5 0.713972D-02 0.449884D+00 -0.531466D-01 -0.211956D-02 0.308727D+00 6 -0.121979D-02 -0.666462D-02 -0.702348D-01 0.272516D-01 -0.235961D-02 6 6 0.971270D-01 Density Matrix for State 1 1 2 3 4 5 1 0.189372D+01 2 -0.194455D-02 0.947769D+00 3 -0.234275D-02 -0.477821D-01 0.179671D+01 4 -0.462149D-01 0.753814D-01 -0.407296D+00 0.103461D+01 5 -0.713959D-02 -0.449885D+00 0.531469D-01 0.211959D-02 0.214140D+00 6 0.121975D-02 0.666461D-02 0.702347D-01 -0.272516D-01 0.235970D-02 6 6 0.113043D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190023D+01 2 -0.533060D-07 0.131206D+01 3 -0.305512D-07 -0.275739D-07 0.173205D+01 4 0.202042D-07 -0.122263D-06 -0.172751D-06 0.689141D+00 5 0.636993D-07 -0.986006D-07 0.142829D-06 0.142680D-07 0.261434D+00 6 -0.221495D-07 -0.683102D-08 -0.895106D-08 0.155334D-08 0.417023D-07 6 6 0.105085D+00 MCSCF converged. Leave Link 510 at Fri May 8 12:05:36 2009, MaxMem= 157286400 cpu: 157.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:05:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:05:37 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0242895 Derivative Coupling 0.0007146384 0.0010397779 0.0036813235 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002216307 0.0002317489 0.0008534898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0091939302 0.0114680817 0.0365901031 -0.0380659560 -0.0053353872 -0.0098984390 0.0270072166 -0.0070195924 -0.0271042577 0.0327295666 -0.0185313425 -0.0381711103 0.0012639930 -0.0056477353 0.0017881693 -0.0490222229 0.0106254093 -0.0138183725 -0.0012581374 0.0054972087 -0.0012622047 0.0160669776 0.0039853617 0.0424269107 -0.0011644443 0.0033878141 0.0010047990 0.0023128074 0.0002986552 0.0039095889 Unscaled Gradient Difference 0.0009043110 -0.0016978715 0.0009381322 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001351352 0.0008815905 0.0001523145 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0095202174 -0.0141206038 0.0112474411 0.0118173328 0.0033162155 -0.0102948175 0.0314536291 0.0053272024 -0.0102610657 0.0064940277 -0.0122345595 0.0854179389 0.0018726737 0.0080354818 -0.0025665825 -0.0562997434 -0.0612280843 -0.0690313329 0.0013398394 0.0110552694 -0.0045306506 -0.0128969916 0.0921335149 -0.0101461714 0.0076344248 -0.0101555251 0.0215159785 -0.0017045856 -0.0213126300 -0.0124411846 Gradient of iOther State -0.0404933011 -0.0138952769 0.0075378470 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0057630725 -0.0006522207 -0.0005131121 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0446549308 -0.0066011801 -0.0188440188 0.0408814738 -0.0134643678 -0.0554466727 0.0451284779 0.0070720482 0.0359753709 -0.0755504972 -0.0482296765 -0.0143125936 -0.0001080402 0.0018327948 0.0005474288 -0.0300619679 -0.0083832146 0.0558124600 -0.0033954290 0.0016922643 -0.0003823678 0.0062637563 0.0849664502 -0.0057113330 0.0050378092 -0.0036396074 -0.0051248952 0.0018797150 -0.0006980135 0.0004618864 Gradient of iVec State. -0.0395889901 -0.0155931484 0.0084759792 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0056279373 0.0002293698 -0.0003607976 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0541751482 -0.0207217840 -0.0075965777 0.0526988065 -0.0101481523 -0.0657414902 0.0765821070 0.0123992506 0.0257143052 -0.0690564695 -0.0604642360 0.0711053453 0.0017646335 0.0098682766 -0.0020191537 -0.0863617113 -0.0696112989 -0.0132188729 -0.0020555896 0.0127475337 -0.0049130184 -0.0066332353 0.1770999651 -0.0158575044 0.0126722340 -0.0137951325 0.0163910833 0.0001751294 -0.0220106435 -0.0119792981 The angle between DerCp and UGrDif has cos= 0.049 and it is: 1.521 rad or : 87.17 degrees. The length**2 of DerCp is:0.0124 and GrDif is:0.0312 But the length of DerCp is:0.1114 and GrDif is:0.1766 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1114) and UGrDif(L=0.1766) is 87.17 degs Angle of Force (L=0.2800) and UGrDif(L=0.1766) is 38.64 degs Angle of Force (L=0.2800) and DerCp (L=0.1114) is 90.69 degs Projected Gradient of iVec State. -0.0406213469 -0.0133514832 0.0077795339 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0058240447 -0.0008362774 -0.0004412865 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0435197235 -0.0017193195 -0.0169076708 0.0331693097 -0.0149474493 -0.0542135538 0.0409487914 0.0048872221 0.0350084611 -0.0729543538 -0.0476263712 -0.0398690661 -0.0004007048 -0.0008333938 0.0013970193 -0.0226674116 0.0078038313 0.0707760694 -0.0038803007 -0.0002857596 0.0005544616 0.0114350315 0.0631533425 0.0021515084 0.0030399102 -0.0007476964 -0.0102094803 0.0025873067 0.0045033545 0.0039740036 Projected Ivec Gradient: RMS= 0.01725 MAX= 0.07295 Leave Link 1003 at Fri May 8 12:06:31 2009, MaxMem= 157286400 cpu: 54.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.177099965 RMS 0.027720669 Leave Link 716 at Fri May 8 12:06:31 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 12:06:32 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.000246729 ECS= 1.831091628 EG= 0.242098763 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 85.073437120 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 116.3578589546 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:06:34 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 12:06:34 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 12:06:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 12:06:34 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= 0.322852886180243 DIIS: error= 1.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.322852886180243 IErMin= 1 ErrMin= 1.75D-03 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.75D-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=1.01D-03 MaxDP=6.96D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.322041840994416 Delta-E= -0.000811045186 Rises=F Damp=F DIIS: error= 7.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.322041840994416 IErMin= 2 ErrMin= 7.83D-04 ErrMax= 7.83D-04 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.83D-03 Coeff-Com: -0.564D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.560D+00 0.156D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=7.68D-04 MaxDP=5.05D-03 DE=-8.11D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.321817003513559 Delta-E= -0.000224837481 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.321817003513559 IErMin= 3 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 3.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.287D+00-0.945D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.287D+00-0.944D+00 0.166D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=1.40D-03 DE=-2.25D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.321796038907280 Delta-E= -0.000020964606 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.321796038907280 IErMin= 4 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D+00 0.446D+00-0.920D+00 0.161D+01 Coeff: -0.131D+00 0.446D+00-0.920D+00 0.161D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=6.14D-04 DE=-2.10D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.321792788715612 Delta-E= -0.000003250192 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.321792788715612 IErMin= 5 ErrMin= 4.23D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 8.18D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-01-0.985D-01 0.238D+00-0.744D+00 0.158D+01 Coeff: 0.280D-01-0.985D-01 0.238D+00-0.744D+00 0.158D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=9.58D-05 MaxDP=6.31D-04 DE=-3.25D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.321790691291938 Delta-E= -0.000002097424 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.321790691291938 IErMin= 6 ErrMin= 3.88D-05 ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 6.29D-08 BMatP= 8.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-01-0.942D-01 0.117D+00 0.462D+00-0.292D+01 0.341D+01 Coeff: 0.296D-01-0.942D-01 0.117D+00 0.462D+00-0.292D+01 0.341D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=1.47D-03 DE=-2.10D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.321786820686441 Delta-E= -0.000003870605 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.321786820686441 IErMin= 7 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 6.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-02 0.271D-01-0.470D-01 0.177D-01 0.483D+00-0.172D+01 Coeff-Com: 0.225D+01 Coeff: -0.809D-02 0.271D-01-0.470D-01 0.177D-01 0.483D+00-0.172D+01 Coeff: 0.225D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=1.72D-03 DE=-3.87D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.321783573513102 Delta-E= -0.000003247173 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.321783573513102 IErMin= 8 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-02-0.119D-01 0.224D-01 0.108D-01-0.193D+00 0.424D+00 Coeff-Com: -0.136D+01 0.211D+01 Coeff: 0.304D-02-0.119D-01 0.224D-01 0.108D-01-0.193D+00 0.424D+00 Coeff: -0.136D+01 0.211D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=1.70D-03 DE=-3.25D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.321781694867440 Delta-E= -0.000001878646 Rises=F Damp=F DIIS: error= 9.74D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.321781694867440 IErMin= 9 ErrMin= 9.74D-06 ErrMax= 9.74D-06 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-01-0.755D-01 0.158D+00-0.282D+00 0.255D+00-0.431D-01 Coeff-Com: 0.129D+00-0.789D+00 0.163D+01 Coeff: 0.215D-01-0.755D-01 0.158D+00-0.282D+00 0.255D+00-0.431D-01 Coeff: 0.129D+00-0.789D+00 0.163D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=8.01D-04 DE=-1.88D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.321781253998012 Delta-E= -0.000000440869 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.321781253998012 IErMin=10 ErrMin= 5.28D-06 ErrMax= 5.28D-06 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 9.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.115D-01-0.263D-01 0.720D-01-0.117D+00 0.133D+00 Coeff-Com: -0.262D+00 0.217D+00-0.502D+00 0.148D+01 Coeff: -0.325D-02 0.115D-01-0.263D-01 0.720D-01-0.117D+00 0.133D+00 Coeff: -0.262D+00 0.217D+00-0.502D+00 0.148D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=8.51D-05 MaxDP=5.81D-04 DE=-4.41D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.321781128763917 Delta-E= -0.000000125234 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.321781128763917 IErMin=11 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 5.37D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.114D-01 0.229D-01-0.172D-01-0.753D-01 0.143D+00 Coeff-Com: -0.627D-01 0.412D-02-0.140D+00 0.171D-01 0.112D+01 Coeff: 0.317D-02-0.114D-01 0.229D-01-0.172D-01-0.753D-01 0.143D+00 Coeff: -0.627D-01 0.412D-02-0.140D+00 0.171D-01 0.112D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.05D-04 DE=-1.25D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.321781121842250 Delta-E= -0.000000006922 Rises=F Damp=F DIIS: error= 6.41D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.321781121842250 IErMin=12 ErrMin= 6.41D-07 ErrMax= 6.41D-07 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 5.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-03-0.750D-03 0.150D-02-0.941D-02 0.355D-01-0.427D-01 Coeff-Com: 0.178D-01-0.556D-02 0.561D-01-0.921D-01-0.321D+00 0.136D+01 Coeff: 0.290D-03-0.750D-03 0.150D-02-0.941D-02 0.355D-01-0.427D-01 Coeff: 0.178D-01-0.556D-02 0.561D-01-0.921D-01-0.321D+00 0.136D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=3.08D-05 DE=-6.92D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.321781121233286 Delta-E= -0.000000000609 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.321781121233286 IErMin=13 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 5.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03 0.589D-03-0.136D-02 0.490D-02-0.150D-01 0.158D-01 Coeff-Com: -0.696D-02 0.479D-02-0.154D-01 0.257D-01 0.697D-01-0.461D+00 Coeff-Com: 0.138D+01 Coeff: -0.187D-03 0.589D-03-0.136D-02 0.490D-02-0.150D-01 0.158D-01 Coeff: -0.696D-02 0.479D-02-0.154D-01 0.257D-01 0.697D-01-0.461D+00 Coeff: 0.138D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=3.37D-06 DE=-6.09D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.321781121203571 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 8.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.321781121203571 IErMin=14 ErrMin= 8.44D-08 ErrMax= 8.44D-08 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 3.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-04-0.146D-03 0.366D-03-0.111D-02 0.300D-02-0.271D-02 Coeff-Com: 0.271D-02-0.369D-02 0.608D-02-0.126D-01-0.106D-01 0.132D+00 Coeff-Com: -0.604D+00 0.149D+01 Coeff: 0.438D-04-0.146D-03 0.366D-03-0.111D-02 0.300D-02-0.271D-02 Coeff: 0.271D-02-0.369D-02 0.608D-02-0.126D-01-0.106D-01 0.132D+00 Coeff: -0.604D+00 0.149D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=7.76D-07 DE=-2.97D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.321781121200104 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.321781121200104 IErMin=15 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 4.39D-14 BMatP= 3.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-05 0.225D-04-0.840D-04 0.372D-03-0.142D-02 0.143D-02 Coeff-Com: -0.136D-02 0.144D-02-0.273D-02 0.636D-02 0.501D-02-0.638D-01 Coeff-Com: 0.304D+00-0.974D+00 0.172D+01 Coeff: -0.694D-05 0.225D-04-0.840D-04 0.372D-03-0.142D-02 0.143D-02 Coeff: -0.136D-02 0.144D-02-0.273D-02 0.636D-02 0.501D-02-0.638D-01 Coeff: 0.304D+00-0.974D+00 0.172D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=6.86D-07 DE=-3.47D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.321781121199606 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.321781121199606 IErMin=16 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 5.60D-15 BMatP= 4.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.05D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.199D-05-0.152D-04 0.142D-03-0.413D-03 0.420D-03 0.338D-03 Coeff-Com: -0.720D-03 0.104D-02-0.192D-02-0.704D-03 0.142D-01-0.643D-01 Coeff-Com: 0.224D+00-0.615D+00 0.144D+01 Coeff: 0.199D-05-0.152D-04 0.142D-03-0.413D-03 0.420D-03 0.338D-03 Coeff: -0.720D-03 0.104D-02-0.192D-02-0.704D-03 0.142D-01-0.643D-01 Coeff: 0.224D+00-0.615D+00 0.144D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=2.14D-07 DE=-4.97D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.321781121199351 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.90D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.321781121199351 IErMin=16 ErrMin= 3.90D-09 ErrMax= 3.90D-09 EMaxC= 1.00D-01 BMatC= 8.66D-16 BMatP= 5.60D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.45D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.466D-05-0.579D-04 0.224D-03-0.242D-03-0.355D-04 0.208D-03 Coeff-Com: -0.286D-03 0.250D-03 0.322D-03-0.196D-02 0.785D-03 0.115D-01 Coeff-Com: -0.727D-02-0.428D+00 0.142D+01 Coeff: 0.466D-05-0.579D-04 0.224D-03-0.242D-03-0.355D-04 0.208D-03 Coeff: -0.286D-03 0.250D-03 0.322D-03-0.196D-02 0.785D-03 0.115D-01 Coeff: -0.727D-02-0.428D+00 0.142D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=8.76D-08 DE=-2.56D-13 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.321781121199351 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.54D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.321781121199351 IErMin=16 ErrMin= 1.54D-09 ErrMax= 1.54D-09 EMaxC= 1.00D-01 BMatC= 1.36D-16 BMatP= 8.66D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.00D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.477D-05-0.421D-04 0.487D-04-0.208D-05-0.494D-04 0.796D-04 Coeff-Com: -0.171D-04-0.164D-03 0.309D-03 0.328D-02-0.228D-01 0.782D-01 Coeff-Com: -0.768D-01-0.459D+00 0.148D+01 Coeff: 0.477D-05-0.421D-04 0.487D-04-0.208D-05-0.494D-04 0.796D-04 Coeff: -0.171D-04-0.164D-03 0.309D-03 0.328D-02-0.228D-01 0.782D-01 Coeff: -0.768D-01-0.459D+00 0.148D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=2.72D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=3.04D-09 MaxDP=2.72D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.321781121199 A.U. after 19 cycles Convg = 0.3039D-08 -V/T = 1.0066 KE=-4.905319554011D+01 PE=-1.633365037940D+02 EE= 9.635362150075D+01 Leave Link 502 at Fri May 8 12:06:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:06:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.321781121199 ONIOM: gridpoint 2 method: high system: model energy: -230.497743227468 ONIOM: gridpoint 3 method: low system: real energy: 0.419532135068 ONIOM: extrapolated energy = -230.399992213599 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1119) and UGrDif(L=0.1763) is 87.08 degs Angle of Force (L=0.2763) and UGrDif(L=0.1763) is 38.24 degs Angle of Force (L=0.2763) and DerCp (L=0.1119) is 90.77 degs Conical Intersection: SCoef= 0.27555450 EDif= -0.02428946 (' Scaled Projected Gradient of iVec State. ') -0.0292176175 -0.0100085807 0.0058367130 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0041890942 -0.0004241613 -0.0002851992 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0478541827 -0.0058150033 -0.0136551660 0.0363196781 -0.0140367416 -0.0571725955 0.0499733940 0.0063579217 0.0319732262 -0.0709558022 -0.0511766760 -0.0159167981 0.0001348846 0.0014096077 0.0006805122 -0.0388241984 -0.0094486873 0.0511962482 -0.0035078784 0.0028662853 -0.0007323676 -0.0032746816 0.0853961457 0.0017215227 0.0051918964 -0.0036011662 -0.0041232126 0.0021170480 -0.0015189441 0.0004771166 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:06:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029217618 0.010008581 -0.005836713 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.004189094 0.000424161 0.000285199 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.047854183 0.005815003 0.013655166 26 6 -0.036319678 0.014036742 0.057172595 27 6 -0.049973394 -0.006357922 -0.031973226 28 6 0.070955802 0.051176676 0.015916798 29 1 -0.000134885 -0.001409608 -0.000680512 30 6 0.038824198 0.009448687 -0.051196248 31 1 0.003507878 -0.002866285 0.000732368 32 6 0.003274682 -0.085396146 -0.001721523 33 1 -0.005191896 0.003601166 0.004123213 34 1 -0.002117048 0.001518944 -0.000477117 ------------------------------------------------------------------- Cartesian Forces: Max 0.085396146 RMS 0.017539690 Leave Link 716 at Fri May 8 12:06:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072102628 RMS 0.010697275 Search for a local minimum. Step number 16 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- 0.00404 0.00461 0.00657 0.00680 0.00990 Eigenvalues --- 0.01240 0.01326 0.01504 0.01645 0.01918 Eigenvalues --- 0.01997 0.02126 0.02335 0.02867 0.02890 Eigenvalues --- 0.03215 0.03470 0.03642 0.03819 0.04084 Eigenvalues --- 0.04800 0.04837 0.04865 0.04953 0.05025 Eigenvalues --- 0.05288 0.05391 0.05986 0.06544 0.07041 Eigenvalues --- 0.07342 0.07776 0.07860 0.08158 0.08307 Eigenvalues --- 0.08624 0.08893 0.09068 0.09296 0.09357 Eigenvalues --- 0.10153 0.10839 0.11208 0.12203 0.12437 Eigenvalues --- 0.12667 0.12852 0.12989 0.15902 0.15950 Eigenvalues --- 0.16114 0.16144 0.16498 0.17388 0.17804 Eigenvalues --- 0.20341 0.21100 0.21627 0.23068 0.23631 Eigenvalues --- 0.27147 0.29159 0.29432 0.29746 0.30073 Eigenvalues --- 0.30181 0.30278 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.32876 0.33026 Eigenvalues --- 0.35328 0.36488 0.36492 0.36499 0.36615 Eigenvalues --- 0.38590 0.42452 0.45233 0.48522 0.79837 Eigenvalues --- 2.623231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 82.80 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.242 Iteration 1 RMS(Cart)= 0.03205839 RMS(Int)= 0.00038766 Iteration 2 RMS(Cart)= 0.00052736 RMS(Int)= 0.00013744 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12202 0.00000 0.00000 0.00002 0.00002 2.12204 R2 2.12160 0.00000 0.00000 -0.00002 -0.00002 2.12158 R3 2.89625 0.00091 0.00000 0.00400 0.00398 2.90023 R4 3.00158 -0.02336 0.00000 0.01759 0.01756 3.01913 R5 2.11996 0.00000 0.00000 0.00003 0.00003 2.11999 R6 2.12057 0.00000 0.00000 -0.00001 -0.00001 2.12055 R7 2.88298 -0.00496 0.00000 -0.00514 -0.00511 2.87787 R8 2.12131 0.00000 0.00000 -0.00006 -0.00006 2.12125 R9 2.12082 0.00000 0.00000 0.00000 0.00000 2.12083 R10 2.90264 -0.00668 0.00000 -0.00149 -0.00147 2.90117 R11 2.11869 0.00000 0.00000 0.00002 0.00002 2.11871 R12 2.12383 0.00000 0.00000 0.00005 0.00005 2.12388 R13 2.90066 -0.00574 0.00000 -0.00115 -0.00111 2.89955 R14 2.11851 0.00000 0.00000 -0.00001 -0.00001 2.11850 R15 2.12324 0.00000 0.00000 -0.00005 -0.00005 2.12319 R16 2.90443 -0.00683 0.00000 -0.00156 -0.00154 2.90289 R17 2.12190 0.00000 0.00000 0.00005 0.00005 2.12194 R18 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 R19 2.88235 -0.00548 0.00000 -0.00677 -0.00673 2.87562 R20 2.12062 0.00000 0.00000 0.00001 0.00001 2.12063 R21 2.11972 0.00000 0.00000 -0.00001 -0.00001 2.11971 R22 2.85966 -0.00054 0.00000 -0.00741 -0.00740 2.85226 R23 2.12168 0.00000 0.00000 -0.00004 -0.00004 2.12164 R24 2.12191 0.00000 0.00000 0.00003 0.00003 2.12194 R25 2.82287 0.00298 0.00000 0.00457 0.00454 2.82740 R26 2.71569 -0.04673 0.00000 -0.01984 -0.01987 2.69582 R27 2.73854 -0.04852 0.00000 -0.01848 -0.01855 2.71999 R28 3.09789 -0.07210 0.00000 -0.00829 -0.00824 3.08965 R29 2.02344 0.00103 0.00000 0.00020 0.00020 2.02364 R30 3.01765 -0.06142 0.00000 -0.02433 -0.02440 2.99325 R31 2.02256 0.00177 0.00000 0.00075 0.00075 2.02331 R32 2.99640 -0.06977 0.00000 -0.02029 -0.02023 2.97617 R33 2.02930 -0.00047 0.00000 -0.00037 -0.00037 2.02894 R34 2.88374 -0.04731 0.00000 -0.01887 -0.01889 2.86485 R35 2.03092 -0.00026 0.00000 0.00015 0.00015 2.03107 A1 1.86094 0.00182 0.00000 -0.00835 -0.00834 1.85260 A2 1.93355 -0.00355 0.00000 0.00067 0.00062 1.93417 A3 2.08026 -0.00070 0.00000 0.00499 0.00496 2.08522 A4 1.96795 -0.00300 0.00000 0.00585 0.00590 1.97385 A5 2.13395 -0.00387 0.00000 0.00304 0.00307 2.13701 A6 1.44524 0.00987 0.00000 -0.00400 -0.00398 1.44126 A7 1.85859 -0.00017 0.00000 -0.00716 -0.00713 1.85146 A8 1.92329 0.00194 0.00000 0.00621 0.00616 1.92945 A9 1.96382 -0.00288 0.00000 -0.00189 -0.00189 1.96194 A10 1.87606 -0.00044 0.00000 0.00006 0.00008 1.87614 A11 1.88514 0.00200 0.00000 -0.00226 -0.00231 1.88283 A12 1.95195 -0.00034 0.00000 0.00429 0.00430 1.95625 A13 1.89335 0.00078 0.00000 -0.00123 -0.00126 1.89209 A14 1.89508 0.00289 0.00000 0.00331 0.00333 1.89841 A15 1.99353 -0.00613 0.00000 -0.00619 -0.00622 1.98731 A16 1.86720 -0.00090 0.00000 0.00246 0.00246 1.86967 A17 1.89395 0.00090 0.00000 -0.00380 -0.00378 1.89017 A18 1.91655 0.00270 0.00000 0.00588 0.00586 1.92241 A19 1.87060 0.00286 0.00000 -0.00705 -0.00712 1.86348 A20 1.92145 0.00043 0.00000 0.00334 0.00328 1.92472 A21 2.02016 -0.00537 0.00000 0.00747 0.00767 2.02782 A22 1.85741 -0.00081 0.00000 -0.00059 -0.00055 1.85685 A23 1.87562 0.00252 0.00000 -0.00443 -0.00447 1.87114 A24 1.91079 0.00079 0.00000 0.00024 0.00013 1.91091 A25 1.85210 0.00234 0.00000 -0.00992 -0.00979 1.84231 A26 1.91469 0.00083 0.00000 0.00064 0.00055 1.91524 A27 2.06067 -0.00505 0.00000 0.01804 0.01779 2.07846 A28 1.84999 -0.00075 0.00000 -0.00343 -0.00347 1.84652 A29 1.85238 0.00270 0.00000 -0.01133 -0.01123 1.84115 A30 1.92035 0.00046 0.00000 0.00275 0.00271 1.92306 A31 1.89793 0.00060 0.00000 -0.00518 -0.00527 1.89267 A32 1.87920 0.00247 0.00000 -0.00036 -0.00048 1.87872 A33 2.06922 -0.00509 0.00000 0.01128 0.01162 2.08084 A34 1.85356 -0.00072 0.00000 -0.00058 -0.00055 1.85302 A35 1.89261 0.00071 0.00000 -0.00243 -0.00253 1.89008 A36 1.85994 0.00243 0.00000 -0.00370 -0.00382 1.85612 A37 1.94162 0.00053 0.00000 0.00717 0.00713 1.94875 A38 1.91199 0.00298 0.00000 0.00299 0.00291 1.91490 A39 1.90692 -0.00610 0.00000 -0.02415 -0.02409 1.88283 A40 1.88568 -0.00098 0.00000 0.00445 0.00441 1.89009 A41 1.92097 0.00309 0.00000 0.01036 0.01035 1.93132 A42 1.89602 0.00058 0.00000 -0.00056 -0.00065 1.89538 A43 1.91467 -0.00268 0.00000 0.00090 0.00083 1.91550 A44 1.97769 -0.00128 0.00000 0.01111 0.01115 1.98884 A45 1.73438 0.00711 0.00000 -0.02186 -0.02175 1.71263 A46 1.88115 0.00111 0.00000 -0.00297 -0.00300 1.87815 A47 1.95358 -0.00053 0.00000 0.00682 0.00682 1.96039 A48 2.00003 -0.00362 0.00000 0.00558 0.00553 2.00556 A49 2.15224 0.00364 0.00000 0.00269 0.00251 2.15476 A50 2.13196 0.00201 0.00000 -0.00403 -0.00452 2.12744 A51 1.99863 -0.00556 0.00000 0.00242 0.00227 2.00090 A52 2.01549 0.00035 0.00000 -0.00034 -0.00022 2.01527 A53 2.17581 0.00008 0.00000 0.00566 0.00559 2.18140 A54 2.09151 -0.00047 0.00000 -0.00514 -0.00521 2.08630 A55 2.03699 -0.00255 0.00000 0.00240 0.00255 2.03954 A56 2.18157 -0.00136 0.00000 -0.00024 -0.00031 2.18125 A57 2.06125 0.00425 0.00000 -0.00216 -0.00224 2.05901 A58 2.07319 0.01253 0.00000 0.00859 0.00812 2.08130 A59 2.03071 0.00139 0.00000 -0.00275 -0.00368 2.02703 A60 2.17912 -0.01395 0.00000 -0.00459 -0.00553 2.17360 A61 2.11166 0.00682 0.00000 0.01154 0.01117 2.12283 A62 2.04823 -0.00094 0.00000 -0.00482 -0.00531 2.04292 A63 2.12222 -0.00597 0.00000 -0.00432 -0.00480 2.11742 A64 1.90177 0.00861 0.00000 0.00490 0.00474 1.90651 A65 1.98564 0.00433 0.00000 0.00905 0.00889 1.99453 A66 1.44092 -0.00860 0.00000 0.00653 0.00656 1.44748 D1 -2.59361 0.00073 0.00000 0.01389 0.01391 -2.57970 D2 -0.56403 0.00110 0.00000 0.01315 0.01315 -0.55087 D3 1.62746 0.00000 0.00000 0.02219 0.02219 1.64965 D4 -0.50953 -0.00143 0.00000 0.00763 0.00765 -0.50189 D5 1.52005 -0.00105 0.00000 0.00690 0.00689 1.52694 D6 -2.57165 -0.00216 0.00000 0.01593 0.01593 -2.55572 D7 1.62053 -0.00189 0.00000 0.00995 0.01000 1.63053 D8 -2.63307 -0.00152 0.00000 0.00921 0.00925 -2.62383 D9 -0.44159 -0.00262 0.00000 0.01825 0.01829 -0.42330 D10 2.16734 -0.00425 0.00000 0.00613 0.00612 2.17346 D11 0.59484 0.00032 0.00000 -0.00662 -0.00666 0.58819 D12 -0.23693 -0.00077 0.00000 0.00986 0.00985 -0.22708 D13 -1.80942 0.00380 0.00000 -0.00290 -0.00293 -1.81235 D14 -2.19901 -0.00295 0.00000 0.00505 0.00497 -2.19404 D15 2.51169 0.00161 0.00000 -0.00771 -0.00781 2.50388 D16 -0.74703 0.00011 0.00000 -0.03905 -0.03901 -0.78604 D17 -2.77037 -0.00079 0.00000 -0.04307 -0.04303 -2.81340 D18 1.36769 -0.00223 0.00000 -0.04891 -0.04882 1.31887 D19 -2.79345 0.00071 0.00000 -0.02774 -0.02774 -2.82119 D20 1.46640 -0.00019 0.00000 -0.03176 -0.03176 1.43464 D21 -0.67873 -0.00163 0.00000 -0.03760 -0.03755 -0.71628 D22 1.42879 0.00019 0.00000 -0.02889 -0.02888 1.39990 D23 -0.59455 -0.00071 0.00000 -0.03291 -0.03290 -0.62745 D24 -2.73968 -0.00215 0.00000 -0.03875 -0.03869 -2.77837 D25 1.63769 0.00178 0.00000 0.01216 0.01213 1.64982 D26 -0.37554 0.00094 0.00000 0.01502 0.01503 -0.36051 D27 -2.55360 0.00370 0.00000 0.00606 0.00600 -2.54760 D28 -2.53111 -0.00062 0.00000 0.00372 0.00373 -2.52738 D29 1.73885 -0.00146 0.00000 0.00658 0.00663 1.74548 D30 -0.43921 0.00130 0.00000 -0.00238 -0.00240 -0.44161 D31 -0.49574 0.00030 0.00000 0.00777 0.00777 -0.48797 D32 -2.50897 -0.00053 0.00000 0.01062 0.01067 -2.49830 D33 1.59616 0.00223 0.00000 0.00166 0.00164 1.59780 D34 -1.17323 -0.00232 0.00000 0.05094 0.05095 -1.12228 D35 0.81802 -0.00158 0.00000 0.04208 0.04213 0.86015 D36 3.03635 -0.00446 0.00000 0.06196 0.06208 3.09843 D37 0.91593 -0.00023 0.00000 0.04342 0.04340 0.95933 D38 2.90718 0.00052 0.00000 0.03456 0.03457 2.94176 D39 -1.15767 -0.00236 0.00000 0.05444 0.05453 -1.10314 D40 2.92641 0.00058 0.00000 0.04046 0.04041 2.96682 D41 -1.36552 0.00133 0.00000 0.03160 0.03159 -1.33394 D42 0.85281 -0.00155 0.00000 0.05148 0.05154 0.90435 D43 -0.53106 0.00130 0.00000 -0.02587 -0.02591 -0.55697 D44 1.47024 0.00205 0.00000 -0.02936 -0.02945 1.44079 D45 -2.70222 0.00378 0.00000 -0.02674 -0.02681 -2.72903 D46 -2.60451 -0.00064 0.00000 -0.01559 -0.01553 -2.62005 D47 -0.60321 0.00010 0.00000 -0.01909 -0.01907 -0.62229 D48 1.50752 0.00183 0.00000 -0.01646 -0.01643 1.49108 D49 1.68456 -0.00142 0.00000 -0.00691 -0.00686 1.67770 D50 -2.59733 -0.00068 0.00000 -0.01040 -0.01040 -2.60773 D51 -0.48660 0.00105 0.00000 -0.00777 -0.00776 -0.49436 D52 -2.58973 -0.00263 0.00000 -0.02962 -0.02960 -2.61933 D53 -0.50606 -0.00158 0.00000 -0.01767 -0.01766 -0.52372 D54 1.56907 -0.00275 0.00000 -0.03103 -0.03094 1.53813 D55 1.51969 -0.00012 0.00000 -0.02910 -0.02914 1.49055 D56 -2.67983 0.00093 0.00000 -0.01716 -0.01720 -2.69703 D57 -0.60470 -0.00024 0.00000 -0.03051 -0.03048 -0.63518 D58 -0.46921 -0.00083 0.00000 -0.02544 -0.02544 -0.49465 D59 1.61445 0.00022 0.00000 -0.01349 -0.01350 1.60096 D60 -2.59360 -0.00095 0.00000 -0.02685 -0.02678 -2.62038 D61 1.50086 -0.00047 0.00000 0.02088 0.02078 1.52164 D62 -2.67919 -0.00182 0.00000 0.02517 0.02506 -2.65413 D63 -0.54928 -0.00235 0.00000 0.02356 0.02335 -0.52593 D64 -0.63594 0.00087 0.00000 0.02108 0.02111 -0.61483 D65 1.46719 -0.00049 0.00000 0.02536 0.02539 1.49257 D66 -2.68609 -0.00102 0.00000 0.02376 0.02368 -2.66240 D67 -2.69729 -0.00008 0.00000 0.01005 0.01009 -2.68720 D68 -0.59416 -0.00144 0.00000 0.01433 0.01437 -0.57979 D69 1.53575 -0.00197 0.00000 0.01273 0.01267 1.54842 D70 1.64933 0.00075 0.00000 0.01093 0.01082 1.66015 D71 -1.46215 -0.00287 0.00000 -0.03508 -0.03513 -1.49728 D72 -0.37130 0.00027 0.00000 0.01884 0.01879 -0.35251 D73 2.80040 -0.00335 0.00000 -0.02717 -0.02716 2.77324 D74 -2.52010 0.00203 0.00000 0.01297 0.01291 -2.50719 D75 0.65161 -0.00159 0.00000 -0.03303 -0.03304 0.61857 D76 -3.11008 -0.00116 0.00000 -0.04211 -0.04225 3.13086 D77 0.06124 0.00048 0.00000 -0.04917 -0.04931 0.01193 D78 0.00350 0.00232 0.00000 0.00059 0.00056 0.00406 D79 -3.10837 0.00396 0.00000 -0.00646 -0.00649 -3.11487 D80 3.08670 0.00495 0.00000 0.04271 0.04265 3.12935 D81 0.03531 0.00028 0.00000 0.04284 0.04281 0.07812 D82 -0.02723 0.00149 0.00000 0.00044 0.00045 -0.02678 D83 -3.07862 -0.00318 0.00000 0.00056 0.00062 -3.07800 D84 0.78923 0.00375 0.00000 -0.01134 -0.01142 0.77781 D85 -2.37103 0.00203 0.00000 0.05866 0.05865 -2.31238 D86 -2.38055 0.00221 0.00000 -0.00446 -0.00458 -2.38513 D87 0.74238 0.00048 0.00000 0.06554 0.06548 0.80787 D88 -0.78705 -0.00393 0.00000 0.00775 0.00777 -0.77927 D89 2.40358 -0.00176 0.00000 -0.04678 -0.04669 2.35689 D90 2.27079 0.00014 0.00000 0.00772 0.00770 2.27850 D91 -0.82177 0.00230 0.00000 -0.04681 -0.04677 -0.86853 D92 3.08503 -0.00165 0.00000 0.00861 0.00858 3.09360 D93 -1.23225 0.00021 0.00000 0.02026 0.02014 -1.21210 D94 -0.03619 0.00003 0.00000 -0.06786 -0.06783 -0.10401 D95 1.92973 0.00189 0.00000 -0.05621 -0.05626 1.87346 D96 3.11939 0.00453 0.00000 -0.00743 -0.00731 3.11208 D97 1.24329 -0.00127 0.00000 -0.01554 -0.01538 1.22791 D98 -0.07334 0.00244 0.00000 0.04945 0.04949 -0.02385 D99 -1.94943 -0.00336 0.00000 0.04134 0.04142 -1.90801 Item Value Threshold Converged? Maximum Force 0.072103 0.000450 NO RMS Force 0.010697 0.000300 NO Maximum Displacement 0.131105 0.001800 NO RMS Displacement 0.032005 0.001200 NO Predicted change in Energy=-4.999727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:06:36 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068197 0.289101 0.820633 2 1 0 -3.374704 0.306653 1.900784 3 1 0 -3.761206 -0.432417 0.311134 4 6 0 -3.117112 1.699186 0.216742 5 1 0 -3.396385 1.565901 -0.861584 6 1 0 -3.925610 2.307617 0.701882 7 6 0 -1.765613 2.399326 0.266569 8 1 0 -1.321605 2.240794 1.285280 9 1 0 -1.926091 3.503326 0.144198 10 6 0 -0.763986 1.891382 -0.780180 11 1 0 -0.849304 2.572397 -1.666725 12 1 0 -1.059341 0.867446 -1.137242 13 6 0 0.710737 1.880145 -0.356647 14 1 0 0.985015 2.954890 -0.193937 15 1 0 0.813829 1.383031 0.645653 16 6 0 1.763466 1.331102 -1.331356 17 1 0 1.290560 0.517087 -1.943407 18 1 0 2.022274 2.152692 -2.050653 19 6 0 3.083897 0.810403 -0.782776 20 1 0 3.920512 0.947058 -1.518105 21 1 0 3.347434 1.363024 0.157103 22 6 0 2.902759 -0.650101 -0.447718 23 1 0 3.110487 -1.276341 -1.356115 24 1 0 3.571994 -1.015057 0.376781 25 6 0 1.446624 -0.609726 -0.106177 26 6 0 0.411387 -0.918612 -1.037824 27 6 0 0.984243 -0.268873 1.213584 28 6 0 -1.112160 -0.827100 -0.451681 29 1 0 0.568898 -1.215519 -2.054576 30 6 0 -0.583448 -0.246037 1.438863 31 1 0 1.612435 0.043610 2.022354 32 6 0 -1.520695 0.404665 0.440641 33 1 0 -1.754980 -1.658001 -0.673375 34 1 0 -0.956137 -0.717535 2.329917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122935 0.000000 3 H 1.122693 1.795160 0.000000 4 C 1.534736 2.200340 2.228788 0.000000 5 H 2.137236 3.035927 2.345557 1.121849 0.000000 6 H 2.196285 2.396815 2.772635 1.122149 1.809600 7 C 2.541016 3.104692 3.464556 1.522901 2.150986 8 H 2.659997 2.887033 3.747889 2.158462 3.060917 9 H 3.477530 3.924639 4.345755 2.163034 2.631915 10 C 3.230989 4.063838 3.946433 2.562810 2.653693 11 H 4.040281 4.923247 4.628175 3.074557 2.854628 12 H 2.864133 3.860699 3.329791 2.599901 2.454709 13 C 4.265882 4.925718 5.078597 3.874784 4.149959 14 H 4.956239 5.514360 5.852825 4.309629 4.644535 15 H 4.037007 4.503082 4.933427 3.966890 4.475612 16 C 5.390898 6.156055 6.027418 5.133433 5.186509 17 H 5.166300 6.048701 5.612919 5.048879 4.923190 18 H 6.134342 6.938955 6.760878 5.635605 5.578537 19 C 6.378945 7.012046 7.042491 6.343618 6.524648 20 H 7.398963 8.082023 8.016100 7.287218 7.372310 21 H 6.538647 7.024492 7.333492 6.473556 6.823340 22 C 6.176012 6.770331 6.710564 6.496114 6.690378 23 H 6.735352 7.427716 7.121242 7.078886 7.117743 24 H 6.781591 7.233680 7.356603 7.220587 7.533472 25 C 4.695793 5.302155 5.227531 5.124748 5.362716 26 C 4.125523 4.946836 4.412098 4.569148 4.550054 27 C 4.109503 4.450156 4.833265 4.657044 5.182916 28 C 2.586652 3.455227 2.784799 3.293743 3.333490 29 H 4.874337 5.789117 4.995961 5.219297 4.988285 30 C 2.615828 2.882698 3.377078 3.420077 4.060516 31 H 4.838669 4.995551 5.659585 5.326329 5.976851 32 C 1.597657 2.361985 2.395280 2.067477 2.561731 33 H 2.783488 3.620728 2.548775 3.730739 3.622592 34 H 2.784251 2.661313 3.467736 3.869866 4.621101 6 7 8 9 10 6 H 0.000000 7 C 2.205333 0.000000 8 H 2.669393 1.122518 0.000000 9 H 2.395580 1.122294 1.805951 0.000000 10 C 3.516479 1.535235 2.167752 2.191650 0.000000 11 H 3.891538 2.146439 3.007883 2.303377 1.121171 12 H 3.697562 2.194575 2.797048 3.056339 1.123910 13 C 4.774822 2.605812 2.637500 3.136627 1.534377 14 H 5.033457 2.843708 2.831698 2.981553 2.129257 15 H 4.829110 2.798229 2.388505 3.500610 2.186531 16 C 6.119904 4.018565 4.146322 4.528648 2.646832 17 H 6.116534 4.215094 4.496553 4.860305 2.731839 18 H 6.555744 4.447296 4.724165 4.714995 3.073375 19 C 7.319771 5.209947 5.072605 5.762907 3.996839 20 H 8.266867 6.134017 6.083790 6.593976 4.835369 21 H 7.354333 5.218157 4.882949 5.691321 4.249875 22 C 7.529694 5.621647 5.404240 6.396805 4.473777 23 H 8.160071 6.318226 6.244249 7.103751 5.037629 24 H 8.207309 6.337209 5.947542 7.120311 5.346650 25 C 6.166421 4.417217 4.210072 5.324950 3.405380 26 C 5.678440 4.177258 4.287414 5.139506 3.056787 27 C 5.568375 3.946877 3.408886 4.882942 3.420248 28 C 4.367226 3.369378 3.531695 4.446363 2.760304 29 H 6.341226 4.889249 5.164759 5.772961 3.612962 30 C 4.270168 3.125657 2.598613 4.187669 3.086309 31 H 6.126934 4.476985 3.738916 5.293229 4.112886 32 C 3.077838 2.017166 2.030867 3.139096 2.067206 33 H 4.725367 4.164794 4.384602 5.228480 3.686677 34 H 4.540905 3.824589 3.158567 4.851170 4.063997 11 12 13 14 15 11 H 0.000000 12 H 1.797589 0.000000 13 C 2.151569 2.183590 0.000000 14 H 2.383303 3.070284 1.121062 0.000000 15 H 3.086697 2.636913 1.123546 1.790240 0.000000 16 C 2.912019 2.867211 1.536146 2.129882 2.193871 17 H 2.979911 2.508922 2.170698 3.016105 2.771347 18 H 2.927374 3.461579 2.159646 2.273065 3.053323 19 C 4.399553 4.158765 2.637769 3.057918 2.742539 20 H 5.041325 4.995031 3.538685 3.794990 3.810958 21 H 4.733027 4.619588 2.735603 2.870242 2.580356 22 C 5.093962 4.298445 3.348940 4.091224 3.113312 23 H 5.530751 4.693740 4.089149 4.875613 4.044004 24 H 6.049267 5.223538 4.136050 4.772700 3.664778 25 C 4.222855 3.086259 2.608395 3.595452 2.221881 26 C 3.764573 2.315800 2.895972 4.005648 2.879864 27 C 4.441947 3.315697 2.675577 3.517636 1.755099 28 C 3.619669 1.828734 3.265143 4.332208 3.130216 29 H 4.063254 2.798465 3.533584 4.585569 3.755488 30 C 4.202253 2.846513 3.069107 3.920720 2.288105 31 H 5.105314 4.219022 3.137764 3.712298 2.080175 32 C 3.096905 1.707843 2.791415 3.631105 2.539534 33 H 4.438835 2.660257 4.324182 5.386668 4.193624 34 H 5.177665 3.813661 4.091948 4.860516 3.222096 16 17 18 19 20 16 C 0.000000 17 H 1.122883 0.000000 18 H 1.122221 1.795024 0.000000 19 C 1.521711 2.156190 2.129858 0.000000 20 H 2.198911 2.698592 2.310944 1.122189 0.000000 21 H 2.173818 3.059164 2.693290 1.121702 1.818727 22 C 2.450300 2.489698 3.346685 1.509354 2.175424 23 H 2.934934 2.621722 3.663994 2.164238 2.371895 24 H 3.419498 3.596621 4.281203 2.217006 2.749901 25 C 2.316952 2.160898 3.426852 2.270510 3.246111 26 C 2.641116 1.911612 3.612989 3.193251 4.003168 27 C 3.105452 3.267745 4.194846 3.091737 4.190739 28 C 3.701471 3.131318 4.610916 4.516407 5.441754 29 H 2.904362 1.880181 3.668401 3.470887 4.024656 30 C 3.958470 3.941322 4.971962 4.416012 5.518405 31 H 3.595527 4.006875 4.604952 3.259129 4.321838 32 C 3.844993 3.687748 4.670629 4.781594 5.808409 33 H 4.663382 3.952126 5.539487 5.433205 6.301675 34 H 4.999807 4.983296 6.024826 5.324033 6.431162 21 22 23 24 25 21 H 0.000000 22 C 2.148539 0.000000 23 H 3.051593 1.122725 0.000000 24 H 2.398741 1.122884 1.812232 0.000000 25 C 2.752115 1.496198 2.185214 2.216921 0.000000 26 C 3.905648 2.574345 2.741244 3.464079 1.426567 27 C 3.060051 2.566313 3.484144 2.820193 1.439356 28 C 5.005521 4.018820 4.341724 4.760565 2.591139 29 H 4.388699 2.889394 2.636517 3.869143 2.221182 30 C 4.436645 3.984482 4.745375 4.357421 2.576938 31 H 2.868839 2.871833 3.924345 2.769216 2.232707 32 C 4.969661 4.633429 5.244231 5.287266 3.183235 33 H 5.987563 4.770881 4.927937 5.467436 3.416265 34 H 5.250769 4.755090 5.516931 4.940368 3.423366 26 27 28 29 30 26 C 0.000000 27 C 2.412295 0.000000 28 C 1.634972 2.734892 0.000000 29 H 1.070863 3.427758 2.355015 0.000000 30 C 2.752460 1.583959 2.047273 3.804197 0.000000 31 H 3.425358 1.070691 3.781852 4.392691 2.290472 32 C 2.769452 2.706624 1.574924 3.635588 1.516012 33 H 2.317901 3.604668 1.073667 2.739327 2.797799 34 H 3.640362 2.283105 2.788124 4.668779 1.074795 31 32 33 34 31 H 0.000000 32 C 3.528269 0.000000 33 H 4.637016 2.355952 0.000000 34 H 2.696572 2.268794 3.246905 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): 1.4501195 0.5654941 0.4854278 Leave Link 202 at Fri May 8 12:06:38 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 12:06:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 449.868681418 ECS= 5.389751423 EG= 0.700176882 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 455.958609722 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 531.9666389650 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:06:38 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 12:06:39 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 12:06:39 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 12:06:39 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= 0.452521953808514 DIIS: error= 3.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.452521953808514 IErMin= 1 ErrMin= 3.05D-03 ErrMax= 3.05D-03 EMaxC= 1.00D-01 BMatC= 9.27D-04 BMatP= 9.27D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.70D-04 MaxDP=6.94D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.449261105942469 Delta-E= -0.003260847866 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.449261105942469 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 9.27D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.468D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.462D+00 0.146D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.08D-04 MaxDP=4.68D-03 DE=-3.26D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.448540714777664 Delta-E= -0.000720391165 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.448540714777664 IErMin= 3 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 7.45D-06 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.178D+00-0.704D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.177D+00-0.702D+00 0.152D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=1.87D-03 DE=-7.20D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.448474278125332 Delta-E= -0.000066436652 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.448474278125332 IErMin= 4 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 8.50D-07 BMatP= 7.45D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.255D-01 0.126D+00-0.477D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.255D-01 0.126D+00-0.477D+00 0.138D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.77D-05 MaxDP=8.78D-04 DE=-6.64D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.448465237089295 Delta-E= -0.000009041036 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.448465237089295 IErMin= 5 ErrMin= 6.00D-05 ErrMax= 6.00D-05 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 8.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.495D-01-0.298D-01-0.694D+00 0.169D+01 Coeff: -0.140D-01 0.495D-01-0.298D-01-0.694D+00 0.169D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=7.27D-04 DE=-9.04D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.448462215726522 Delta-E= -0.000003021363 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.448462215726522 IErMin= 6 ErrMin= 2.64D-05 ErrMax= 2.64D-05 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-01-0.705D-01 0.166D+00-0.103D+00-0.504D+00 0.149D+01 Coeff: 0.171D-01-0.705D-01 0.166D+00-0.103D+00-0.504D+00 0.149D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.24D-04 DE=-3.02D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.448461703589373 Delta-E= -0.000000512137 Rises=F Damp=F DIIS: error= 9.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.448461703589373 IErMin= 7 ErrMin= 9.07D-06 ErrMax= 9.07D-06 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 3.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-03 0.490D-02-0.186D-01 0.567D-01 0.156D-02-0.559D+00 Coeff-Com: 0.151D+01 Coeff: -0.920D-03 0.490D-02-0.186D-01 0.567D-01 0.156D-02-0.559D+00 Coeff: 0.151D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=1.31D-04 DE=-5.12D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.448461607239324 Delta-E= -0.000000096350 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.448461607239324 IErMin= 8 ErrMin= 3.95D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 6.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03 0.833D-03 0.447D-03-0.194D-01 0.396D-01 0.591D-01 Coeff-Com: -0.564D+00 0.148D+01 Coeff: -0.278D-03 0.833D-03 0.447D-03-0.194D-01 0.396D-01 0.591D-01 Coeff: -0.564D+00 0.148D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=5.36D-05 DE=-9.64D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.448461583775043 Delta-E= -0.000000023464 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.448461583775043 IErMin= 9 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.120D-02 0.208D-02 0.469D-02-0.204D-01 0.325D-01 Coeff-Com: 0.399D-01-0.531D+00 0.147D+01 Coeff: 0.311D-03-0.120D-02 0.208D-02 0.469D-02-0.204D-01 0.325D-01 Coeff: 0.399D-01-0.531D+00 0.147D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.65D-05 DE=-2.35D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.448461570905465 Delta-E= -0.000000012870 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.448461570905465 IErMin=10 ErrMin= 2.93D-06 ErrMax= 2.93D-06 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 5.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-04 0.308D-03-0.587D-03-0.567D-03 0.210D-02-0.361D-02 Coeff-Com: 0.165D-01 0.434D-01-0.817D+00 0.176D+01 Coeff: -0.849D-04 0.308D-03-0.587D-03-0.567D-03 0.210D-02-0.361D-02 Coeff: 0.165D-01 0.434D-01-0.817D+00 0.176D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=5.50D-05 DE=-1.29D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.448461558485633 Delta-E= -0.000000012420 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.448461558485633 IErMin=11 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 3.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-04-0.284D-03 0.286D-03 0.250D-02-0.940D-02 0.210D-01 Coeff-Com: -0.251D-01 0.587D-01-0.281D+00-0.606D+00 0.184D+01 Coeff: 0.773D-04-0.284D-03 0.286D-03 0.250D-02-0.940D-02 0.210D-01 Coeff: -0.251D-01 0.587D-01-0.281D+00-0.606D+00 0.184D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=7.34D-05 DE=-1.24D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.448461545016926 Delta-E= -0.000000013469 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.448461545016926 IErMin=12 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.989D-04-0.359D-03 0.612D-03 0.122D-02-0.640D-02 0.146D-01 Coeff-Com: -0.199D-01 0.437D-01-0.172D+00-0.172D+00-0.177D-01 0.133D+01 Coeff: 0.989D-04-0.359D-03 0.612D-03 0.122D-02-0.640D-02 0.146D-01 Coeff: -0.199D-01 0.437D-01-0.172D+00-0.172D+00-0.177D-01 0.133D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=6.11D-05 DE=-1.35D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.448461536161176 Delta-E= -0.000000008856 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.448461536161176 IErMin=13 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 2.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.356D-03 0.399D-03 0.183D-02-0.588D-02 0.116D-01 Coeff-Com: -0.181D-01 0.220D-01-0.659D-01 0.759D-01-0.612D+00 0.995D-02 Coeff-Com: 0.158D+01 Coeff: 0.109D-03-0.356D-03 0.399D-03 0.183D-02-0.588D-02 0.116D-01 Coeff: -0.181D-01 0.220D-01-0.659D-01 0.759D-01-0.612D+00 0.995D-02 Coeff: 0.158D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=8.87D-05 DE=-8.86D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.448461527423319 Delta-E= -0.000000008738 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.448461527423319 IErMin=14 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.312D-03 0.276D-03 0.219D-02-0.671D-02 0.132D-01 Coeff-Com: -0.198D-01 0.176D-01-0.798D-01 0.200D+00-0.242D+00-0.479D+00 Coeff-Com: 0.973D+00 0.621D+00 Coeff: 0.101D-03-0.312D-03 0.276D-03 0.219D-02-0.671D-02 0.132D-01 Coeff: -0.198D-01 0.176D-01-0.798D-01 0.200D+00-0.242D+00-0.479D+00 Coeff: 0.973D+00 0.621D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.23D-07 MaxDP=1.55D-05 DE=-8.74D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.448461526000756 Delta-E= -0.000000001423 Rises=F Damp=F DIIS: error= 8.20D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.448461526000756 IErMin=15 ErrMin= 8.20D-07 ErrMax= 8.20D-07 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-04 0.254D-03-0.544D-03 0.657D-03-0.551D-04-0.153D-02 Coeff-Com: 0.463D-02 0.158D-01-0.233D-01-0.164D+00 0.666D-02 0.538D-01 Coeff-Com: -0.548D+00-0.191D-01 0.167D+01 Coeff: -0.665D-04 0.254D-03-0.544D-03 0.657D-03-0.551D-04-0.153D-02 Coeff: 0.463D-02 0.158D-01-0.233D-01-0.164D+00 0.666D-02 0.538D-01 Coeff: -0.548D+00-0.191D-01 0.167D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=9.61D-05 DE=-1.42D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.448461522503749 Delta-E= -0.000000003497 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.448461522503749 IErMin=16 ErrMin= 5.43D-07 ErrMax= 5.43D-07 EMaxC= 1.00D-01 BMatC= 7.34D-11 BMatP= 3.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-04 0.251D-03-0.560D-03 0.877D-03-0.559D-03-0.459D-03 Coeff-Com: 0.201D-02 0.160D-01-0.267D-01-0.101D+00-0.187D-01 0.402D-01 Coeff-Com: -0.506D+00-0.103D+00 0.156D+01 0.142D+00 Coeff: -0.654D-04 0.251D-03-0.560D-03 0.877D-03-0.559D-03-0.459D-03 Coeff: 0.201D-02 0.160D-01-0.267D-01-0.101D+00-0.187D-01 0.402D-01 Coeff: -0.506D+00-0.103D+00 0.156D+01 0.142D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=2.48D-06 DE=-3.50D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.448461522212710 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.448461522212710 IErMin=17 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 3.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.786D-04 0.130D-03 0.194D-03-0.972D-03 0.188D-02 Coeff-Com: -0.604D-02 0.309D-02 0.155D-01 0.614D-01 0.892D-02-0.466D-01 Coeff-Com: 0.193D+00 0.271D-01-0.800D+00-0.161D-01 0.156D+01 Coeff: 0.208D-04-0.786D-04 0.130D-03 0.194D-03-0.972D-03 0.188D-02 Coeff: -0.604D-02 0.309D-02 0.155D-01 0.614D-01 0.892D-02-0.466D-01 Coeff: 0.193D+00 0.271D-01-0.800D+00-0.161D-01 0.156D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=1.62D-05 DE=-2.91D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.448461522126991 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 8.17D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.448461522126991 IErMin=18 ErrMin= 8.17D-08 ErrMax= 8.17D-08 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 2.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-04-0.499D-04 0.794D-04 0.121D-03-0.647D-03 0.145D-02 Coeff-Com: -0.447D-02 0.243D-02 0.836D-02 0.519D-01 0.105D-01-0.397D-01 Coeff-Com: 0.140D+00 0.234D-01-0.588D+00-0.453D-01 0.109D+01 0.346D+00 Coeff: 0.134D-04-0.499D-04 0.794D-04 0.121D-03-0.647D-03 0.145D-02 Coeff: -0.447D-02 0.243D-02 0.836D-02 0.519D-01 0.105D-01-0.397D-01 Coeff: 0.140D+00 0.234D-01-0.588D+00-0.453D-01 0.109D+01 0.346D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=3.16D-07 DE=-8.57D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.448461522120624 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.448461522120624 IErMin=19 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-05 0.207D-04-0.363D-04-0.189D-04 0.183D-03-0.386D-03 Coeff-Com: 0.155D-02-0.175D-02-0.204D-02-0.145D-01-0.411D-02 0.123D-01 Coeff-Com: -0.621D-01-0.880D-02 0.251D+00 0.243D-01-0.611D+00-0.122D+00 Coeff-Com: 0.154D+01 Coeff: -0.549D-05 0.207D-04-0.363D-04-0.189D-04 0.183D-03-0.386D-03 Coeff: 0.155D-02-0.175D-02-0.204D-02-0.145D-01-0.411D-02 0.123D-01 Coeff: -0.621D-01-0.880D-02 0.251D+00 0.243D-01-0.611D+00-0.122D+00 Coeff: 0.154D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=6.41D-07 DE=-6.37D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.448461522119715 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.448461522119715 IErMin=20 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 1.40D-14 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.58D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.76D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.76D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.79D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.79D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.140D-03-0.848D-03 0.189D-02-0.228D-02 0.488D-02 0.363D-03 Coeff-Com: -0.242D-02 0.159D-01 0.226D-02-0.650D-01-0.104D-01 0.189D+00 Coeff-Com: 0.483D-01-0.772D+00 0.159D+01 Coeff: 0.140D-03-0.848D-03 0.189D-02-0.228D-02 0.488D-02 0.363D-03 Coeff: -0.242D-02 0.159D-01 0.226D-02-0.650D-01-0.104D-01 0.189D+00 Coeff: 0.483D-01-0.772D+00 0.159D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.10D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.448461522118578 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.91D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.448461522118578 IErMin=16 ErrMin= 4.91D-09 ErrMax= 4.91D-09 EMaxC= 1.00D-01 BMatC= 1.98D-15 BMatP= 1.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.19D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.740D-04-0.993D-04 0.818D-03 0.455D-04 0.751D-03-0.888D-03 Coeff-Com: 0.143D-02 0.135D-04-0.639D-02 0.153D-02 0.898D-02-0.268D-02 Coeff-Com: 0.666D-01-0.525D+00 0.145D+01 Coeff: -0.740D-04-0.993D-04 0.818D-03 0.455D-04 0.751D-03-0.888D-03 Coeff: 0.143D-02 0.135D-04-0.639D-02 0.153D-02 0.898D-02-0.268D-02 Coeff: 0.666D-01-0.525D+00 0.145D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=9.81D-08 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 22 Pass 2 IDiag 1: RMSDP=5.99D-09 MaxDP=9.81D-08 DE=-1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.448461522119 A.U. after 22 cycles Convg = 0.5994D-08 -V/T = 1.0036 KE=-1.241372113745D+02 PE=-8.886041560044D+02 EE= 4.812231899360D+02 Leave Link 502 at Fri May 8 12:06:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:06:39 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 12:06:40 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4121559283 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 12:06:40 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 2.572D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:06:40 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 12:06:40 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= -230.801333905725 Leave Link 401 at Fri May 8 12:06:41 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 12:06:43 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000147 CU -0.000292 UV -0.000204 TOTAL -230.501529 ITN= 1 MaxIt= 64 E= -230.5008858207 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5013674414 DE=-4.82D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5014623333 DE=-9.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5014313423 DE= 3.10D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5014145580 DE= 1.68D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5013989153 DE= 1.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5013900080 DE= 8.91D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5013842300 DE= 5.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5013808668 DE= 3.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5013788298 DE= 2.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5013776365 DE= 1.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5013769258 DE= 7.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5013765065 DE= 4.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5013762562 DE= 2.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5013761066 DE= 1.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5013760159 DE= 9.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5013759604 DE= 5.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5013759258 DE= 3.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5013759039 DE= 2.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5013758896 DE= 1.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5013758802 DE= 9.44D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5272099955 ( 4) 0.8394547 ( 20) 0.2617777 ( 6)-0.2490626 ( 47)-0.1706340 ( 37) 0.1401782 ( 22) 0.1340230 ( 5)-0.1076840 ( 137)-0.1037943 ( 7)-0.0985221 ( 58) 0.0948810 ( 24) 0.0811153 ( 113) 0.0674845 ( 106) 0.0666822 ( 71)-0.0655673 ( 32)-0.0603151 ( 21)-0.0601581 ( 70)-0.0572488 ( 66) 0.0414225 ( 45) 0.0392704 ( 166)-0.0389290 ( 125)-0.0346745 ( 26) 0.0336239 ( 19)-0.0330353 ( 2)-0.0329597 ( 149) 0.0311234 ( 108)-0.0307187 ( 109)-0.0306522 ( 76) 0.0300381 ( 107)-0.0284095 ( 13) 0.0283693 ( 39)-0.0268392 ( 154)-0.0264360 ( 72)-0.0257015 ( 173)-0.0250929 ( 63) 0.0237341 ( 99)-0.0234730 ( 52)-0.0232250 ( 68) 0.0227893 ( 132) 0.0227176 ( 168)-0.0216039 ( 28) 0.0195348 ( 74)-0.0191502 ( 103) 0.0186359 ( 1)-0.0185241 ( 123)-0.0184047 ( 86)-0.0178042 ( 150) 0.0169010 ( 151) 0.0166439 ( 102)-0.0158480 ( 114) 0.0155884 ( ( 2) EIGENVALUE -230.5013758738 ( 1) 0.7773729 ( 13)-0.2551100 ( 3)-0.2531408 ( 2) 0.2347460 ( 9)-0.2334538 ( 31)-0.2063827 ( 64) 0.1386616 ( 23) 0.0876230 ( 101)-0.0832486 ( 17) 0.0793905 ( 67) 0.0728078 ( 36) 0.0720441 ( 30)-0.0689997 ( 41) 0.0668746 ( 78)-0.0652540 ( 48)-0.0609749 ( 69)-0.0570571 ( 43)-0.0535583 ( 6)-0.0534238 ( 105)-0.0519939 ( 33) 0.0455537 ( 88) 0.0446700 ( 62)-0.0433218 ( 73) 0.0432345 ( 160) 0.0392384 ( 85) 0.0384323 ( 84) 0.0383465 ( 57)-0.0381523 ( 152) 0.0371662 ( 171) 0.0347658 ( 42)-0.0324522 ( 135) 0.0302865 ( 50)-0.0289212 ( 38)-0.0280823 ( 142)-0.0280423 ( 126)-0.0261854 ( 55)-0.0256764 ( 120)-0.0253770 ( 95)-0.0249942 ( 34)-0.0240036 ( 116) 0.0239823 ( 51)-0.0237151 ( 60)-0.0235703 ( 22) 0.0231874 ( 53)-0.0229548 ( 46) 0.0227732 ( 93) 0.0217976 ( 14)-0.0215268 ( 90)-0.0202540 ( 4) 0.0195614 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190994D+01 2 0.351576D-02 0.168205D+01 3 0.320697D-02 0.428148D-01 0.166871D+01 4 0.428376D-01 -0.302189D-01 0.412207D+00 0.340844D+00 5 0.534286D-02 0.452183D+00 -0.423760D-01 0.118909D-01 0.304698D+00 6 -0.109952D-02 -0.196589D-02 -0.680201D-01 0.266929D-01 -0.234021D-02 6 6 0.937510D-01 Density Matrix for State 1 1 2 3 4 5 1 0.189672D+01 2 -0.351593D-02 0.945522D+00 3 -0.320708D-02 -0.428149D-01 0.179873D+01 4 -0.428375D-01 0.302184D-01 -0.412208D+00 0.103665D+01 5 -0.534264D-02 -0.452183D+00 0.423765D-01 -0.118908D-01 0.213002D+00 6 0.109946D-02 0.196585D-02 0.680201D-01 -0.266929D-01 0.234034D-02 6 6 0.109378D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190333D+01 2 -0.872712D-07 0.131379D+01 3 -0.573513D-07 -0.465240D-07 0.173372D+01 4 0.529534D-07 -0.232230D-06 -0.300374D-06 0.688749D+00 5 0.111179D-06 -0.135954D-06 0.250839D-06 0.465614D-07 0.258850D+00 6 -0.283246D-07 -0.181449D-07 -0.239922D-07 0.113410D-07 0.681547D-07 6 6 0.101564D+00 MCSCF converged. Leave Link 510 at Fri May 8 12:09:22 2009, MaxMem= 157286400 cpu: 156.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:09:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:09:23 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0258341 Derivative Coupling 0.0006876817 0.0009470065 0.0036240378 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002009279 0.0002404638 0.0008122818 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0093692001 0.0108739075 0.0370608421 -0.0373955246 -0.0057368110 -0.0099391379 0.0279137814 -0.0061319916 -0.0274441638 0.0322168784 -0.0172206450 -0.0380433624 0.0012379575 -0.0054452472 0.0016696901 -0.0509622593 0.0079751794 -0.0150671428 -0.0011874438 0.0058185206 -0.0013897950 0.0164574183 0.0057589075 0.0430077289 -0.0007656931 0.0028618646 0.0018686296 0.0022270753 0.0000588449 0.0038403915 Unscaled Gradient Difference 0.0008978976 -0.0014978984 0.0005075863 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000856247 0.0009179909 0.0000328111 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0092701921 -0.0156302507 0.0088684163 0.0142931611 0.0039244889 -0.0095475905 0.0296340674 0.0061623904 -0.0082392182 0.0036363948 -0.0127415490 0.0871181040 0.0018470788 0.0086077026 -0.0026409185 -0.0525245245 -0.0618127418 -0.0674233861 0.0014800455 0.0108794124 -0.0044843501 -0.0159212375 0.0927444342 -0.0118932028 0.0087445862 -0.0102281662 0.0213316207 -0.0012720368 -0.0213258133 -0.0136298722 Gradient of iOther State -0.0437832122 -0.0140662030 0.0080976596 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0069126814 -0.0024348463 0.0002641598 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0350849326 -0.0039073230 -0.0162021779 0.0438255240 -0.0117229910 -0.0497796110 0.0437457140 0.0044148109 0.0286784307 -0.0723971038 -0.0450827694 -0.0155274265 -0.0004603693 0.0017790905 0.0004499242 -0.0289152424 -0.0053523004 0.0507494718 -0.0035120653 0.0022730897 -0.0003032909 0.0121110317 0.0792516255 -0.0022774949 0.0052679558 -0.0036104140 -0.0041650141 0.0021201534 -0.0015417694 0.0000153692 Gradient of iVec State. -0.0428853146 -0.0155641014 0.0086052460 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0068270567 -0.0015168554 0.0002969709 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0443551248 -0.0195375737 -0.0073337615 0.0581186851 -0.0077985021 -0.0593272015 0.0733797814 0.0105772013 0.0204392125 -0.0687607090 -0.0578243184 0.0715906775 0.0013867095 0.0103867931 -0.0021909943 -0.0814397668 -0.0671650422 -0.0166739142 -0.0020320198 0.0131525020 -0.0047876410 -0.0038102059 0.1719960597 -0.0141706978 0.0140125421 -0.0138385803 0.0171666066 0.0008481166 -0.0228675827 -0.0136145030 The angle between DerCp and UGrDif has cos= 0.038 and it is: 1.533 rad or : 87.83 degrees. The length**2 of DerCp is:0.0126 and GrDif is:0.0311 But the length of DerCp is:0.1123 and GrDif is:0.1763 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1123) and UGrDif(L=0.1763) is 87.83 degs Angle of Force (L=0.2713) and UGrDif(L=0.1763) is 37.22 degs Angle of Force (L=0.2713) and DerCp (L=0.1123) is 90.00 degs Projected Gradient of iVec State. -0.0439368345 -0.0136576859 0.0082460068 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0069467048 -0.0026255357 0.0003157685 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0336638565 0.0004275864 -0.0155190887 0.0378658222 -0.0130299758 -0.0483370618 0.0390548880 0.0025716160 0.0285517487 -0.0708796986 -0.0434452680 -0.0380485214 -0.0007892320 -0.0005686975 0.0011701764 -0.0207091337 0.0092445524 0.0649435625 -0.0039340126 0.0002289772 0.0006125802 0.0169178230 0.0586388890 0.0035459570 0.0032293093 -0.0010829584 -0.0088664822 0.0025705077 0.0032985003 0.0033853542 Projected Ivec Gradient: RMS= 0.01623 MAX= 0.07088 Leave Link 1003 at Fri May 8 12:10:16 2009, MaxMem= 157286400 cpu: 52.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.171996060 RMS 0.026862493 Leave Link 716 at Fri May 8 12:10:16 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 12:10:17 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.283560576 ECS= 1.859277640 EG= 0.240610854 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 85.383449070 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 116.6678709043 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:10:19 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 12:10:19 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 12:10:19 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 12:10:19 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= 0.314095534232678 DIIS: error= 1.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.314095534232678 IErMin= 1 ErrMin= 1.58D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.51D-04 MaxDP=6.53D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.313366813800343 Delta-E= -0.000728720432 Rises=F Damp=F DIIS: error= 7.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.313366813800343 IErMin= 2 ErrMin= 7.11D-04 ErrMax= 7.11D-04 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03 Coeff-Com: -0.547D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.543D+00 0.154D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=7.17D-04 MaxDP=4.69D-03 DE=-7.29D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.313166901173432 Delta-E= -0.000199912627 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.313166901173432 IErMin= 3 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 3.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.279D+00-0.945D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D+00-0.944D+00 0.167D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.36D-03 DE=-2.00D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.313146752038861 Delta-E= -0.000020149135 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.313146752038861 IErMin= 4 ErrMin= 5.44D-05 ErrMax= 5.44D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.405D+00-0.845D+00 0.156D+01 Coeff: -0.115D+00 0.405D+00-0.845D+00 0.156D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=6.31D-04 DE=-2.01D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.313143446506373 Delta-E= -0.000003305532 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.313143446506373 IErMin= 5 ErrMin= 4.76D-05 ErrMax= 4.76D-05 EMaxC= 1.00D-01 BMatC= 9.17D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-01-0.859D-01 0.213D+00-0.749D+00 0.160D+01 Coeff: 0.235D-01-0.859D-01 0.213D+00-0.749D+00 0.160D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=6.71D-04 DE=-3.31D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.313141024870518 Delta-E= -0.000002421636 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.313141024870518 IErMin= 6 ErrMin= 4.34D-05 ErrMax= 4.34D-05 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 9.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-01-0.717D-01 0.745D-01 0.625D+00-0.334D+01 0.369D+01 Coeff: 0.223D-01-0.717D-01 0.745D-01 0.625D+00-0.334D+01 0.369D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=1.68D-03 DE=-2.42D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.313136165111445 Delta-E= -0.000004859759 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.313136165111445 IErMin= 7 ErrMin= 3.24D-05 ErrMax= 3.24D-05 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 7.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.473D-01-0.601D-01-0.846D-01 0.808D+00-0.221D+01 Coeff-Com: 0.252D+01 Coeff: -0.153D-01 0.473D-01-0.601D-01-0.846D-01 0.808D+00-0.221D+01 Coeff: 0.252D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.44D-04 MaxDP=2.29D-03 DE=-4.86D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.313131695823188 Delta-E= -0.000004469288 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.313131695823188 IErMin= 8 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-02-0.218D-01 0.401D-01 0.568D-01-0.531D+00 0.691D+00 Coeff-Com: -0.916D+00 0.168D+01 Coeff: 0.567D-02-0.218D-01 0.401D-01 0.568D-01-0.531D+00 0.691D+00 Coeff: -0.916D+00 0.168D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=1.45D-03 DE=-4.47D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.313130144392929 Delta-E= -0.000001551430 Rises=F Damp=F DIIS: error= 8.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.313130144392929 IErMin= 9 ErrMin= 8.38D-06 ErrMax= 8.38D-06 EMaxC= 1.00D-01 BMatC= 7.21D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-03 0.862D-04-0.198D-03-0.173D-01 0.166D+00-0.185D+00 Coeff-Com: 0.497D-02-0.573D+00 0.160D+01 Coeff: -0.310D-03 0.862D-04-0.198D-03-0.173D-01 0.166D+00-0.185D+00 Coeff: 0.497D-02-0.573D+00 0.160D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=9.35D-04 DE=-1.55D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.313129683192443 Delta-E= -0.000000461200 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.313129683192443 IErMin=10 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 7.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.551D-02 0.130D-01-0.366D-01 0.562D-01 0.401D-01 Coeff-Com: -0.869D-01-0.767D-01-0.252D+00 0.135D+01 Coeff: 0.150D-02-0.551D-02 0.130D-01-0.366D-01 0.562D-01 0.401D-01 Coeff: -0.869D-01-0.767D-01-0.252D+00 0.135D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.96D-05 MaxDP=3.83D-04 DE=-4.61D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.313129623315632 Delta-E= -0.000000059877 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.313129623315632 IErMin=11 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.624D-02 0.131D-01-0.952D-02-0.390D-01 0.516D-01 Coeff-Com: 0.398D-02-0.399D-02-0.467D-01-0.174D+00 0.121D+01 Coeff: 0.161D-02-0.624D-02 0.131D-01-0.952D-02-0.390D-01 0.516D-01 Coeff: 0.398D-02-0.399D-02-0.467D-01-0.174D+00 0.121D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=6.42D-05 DE=-5.99D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.313129620689679 Delta-E= -0.000000002626 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.313129620689679 IErMin=12 ErrMin= 4.55D-07 ErrMax= 4.55D-07 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-04-0.484D-04 0.290D-03-0.745D-02 0.321D-01-0.411D-01 Coeff-Com: 0.164D-01-0.136D-02 0.174D-01 0.124D-01-0.381D+00 0.135D+01 Coeff: 0.528D-04-0.484D-04 0.290D-03-0.745D-02 0.321D-01-0.411D-01 Coeff: 0.164D-01-0.136D-02 0.174D-01 0.124D-01-0.381D+00 0.135D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=1.19D-05 DE=-2.63D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.313129620491480 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.313129620491480 IErMin=13 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 2.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.908D-04-0.371D-03 0.646D-03 0.212D-02-0.138D-01 0.201D-01 Coeff-Com: -0.990D-02 0.298D-02-0.680D-02-0.125D-01 0.166D+00-0.730D+00 Coeff-Com: 0.158D+01 Coeff: 0.908D-04-0.371D-03 0.646D-03 0.212D-02-0.138D-01 0.201D-01 Coeff: -0.990D-02 0.298D-02-0.680D-02-0.125D-01 0.166D+00-0.730D+00 Coeff: 0.158D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=3.03D-06 DE=-1.98D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.313129620463556 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 9.58D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.313129620463556 IErMin=14 ErrMin= 9.58D-08 ErrMax= 9.58D-08 EMaxC= 1.00D-01 BMatC= 4.36D-13 BMatP= 2.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.676D-03 0.144D-02-0.484D-02 0.131D-01-0.145D-01 Coeff-Com: 0.591D-02-0.195D-02 0.295D-02 0.812D-02-0.911D-01 0.406D+00 Coeff-Com: -0.113D+01 0.180D+01 Coeff: 0.204D-03-0.676D-03 0.144D-02-0.484D-02 0.131D-01-0.145D-01 Coeff: 0.591D-02-0.195D-02 0.295D-02 0.812D-02-0.911D-01 0.406D+00 Coeff: -0.113D+01 0.180D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=2.33D-06 DE=-2.79D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.313129620457374 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.313129620457374 IErMin=15 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D-01 BMatC= 6.38D-14 BMatP= 4.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.473D-03-0.979D-03 0.258D-02-0.562D-02 0.530D-02 Coeff-Com: -0.151D-02 0.877D-04-0.217D-03-0.424D-02 0.344D-01-0.147D+00 Coeff-Com: 0.449D+00-0.109D+01 0.176D+01 Coeff: -0.140D-03 0.473D-03-0.979D-03 0.258D-02-0.562D-02 0.530D-02 Coeff: -0.151D-02 0.877D-04-0.217D-03-0.424D-02 0.344D-01-0.147D+00 Coeff: 0.449D+00-0.109D+01 0.176D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=8.88D-08 MaxDP=9.09D-07 DE=-6.18D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.313129620456351 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.313129620456351 IErMin=16 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 6.89D-15 BMatP= 6.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.17D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.412D-05 0.144D-04 0.727D-04-0.473D-03 0.708D-03-0.366D-03 Coeff-Com: 0.263D-03-0.484D-03-0.405D-03 0.834D-02-0.386D-01 0.105D+00 Coeff-Com: -0.120D+00-0.239D+00 0.129D+01 Coeff: -0.412D-05 0.144D-04 0.727D-04-0.473D-03 0.708D-03-0.366D-03 Coeff: 0.263D-03-0.484D-03-0.405D-03 0.834D-02-0.386D-01 0.105D+00 Coeff: -0.120D+00-0.239D+00 0.129D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=2.11D-07 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.313129620456323 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.91D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.313129620456323 IErMin=16 ErrMin= 3.91D-09 ErrMax= 3.91D-09 EMaxC= 1.00D-01 BMatC= 8.15D-16 BMatP= 6.89D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.84D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.721D-06-0.341D-04 0.149D-03-0.254D-03 0.165D-03-0.110D-03 Coeff-Com: 0.231D-03 0.670D-04-0.275D-02 0.134D-01-0.384D-01 0.538D-01 Coeff-Com: 0.930D-01-0.752D+00 0.163D+01 Coeff: 0.721D-06-0.341D-04 0.149D-03-0.254D-03 0.165D-03-0.110D-03 Coeff: 0.231D-03 0.670D-04-0.275D-02 0.134D-01-0.384D-01 0.538D-01 Coeff: 0.930D-01-0.752D+00 0.163D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=5.14D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=8.47D-09 MaxDP=5.14D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.313129620456 A.U. after 18 cycles Convg = 0.8465D-08 -V/T = 1.0064 KE=-4.908788764097D+01 PE=-1.638727025510D+02 EE= 9.660584890813D+01 Leave Link 502 at Fri May 8 12:10:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:10:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.313129620456 ONIOM: gridpoint 2 method: high system: model energy: -230.501375873775 ONIOM: gridpoint 3 method: low system: real energy: 0.448461522119 ONIOM: extrapolated energy = -230.366043972112 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1128) and UGrDif(L=0.1761) is 87.78 degs Angle of Force (L=0.2673) and UGrDif(L=0.1761) is 36.55 degs Angle of Force (L=0.2673) and DerCp (L=0.1128) is 90.12 degs Conical Intersection: SCoef= 0.29345247 EDif= -0.02583412 (' Scaled Projected Gradient of iVec State. ') -0.0316079572 -0.0102061242 0.0060955450 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0050110298 -0.0017010028 0.0002394021 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0384034852 -0.0048208038 -0.0125439701 0.0418978912 -0.0118941623 -0.0512517842 0.0480830711 0.0043733497 0.0259168427 -0.0695893256 -0.0473601361 -0.0122689115 -0.0002296910 0.0019677655 0.0003919612 -0.0367204474 -0.0091673678 0.0447097548 -0.0034994745 0.0035153707 -0.0007356342 0.0002104058 0.0824837233 0.0025913403 0.0058363235 -0.0041198055 -0.0024832214 0.0022046892 -0.0030708066 -0.0006613248 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:10:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031607957 0.010206124 -0.006095545 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.005011030 0.001701003 -0.000239402 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.038403485 0.004820804 0.012543970 26 6 -0.041897891 0.011894162 0.051251784 27 6 -0.048083071 -0.004373350 -0.025916843 28 6 0.069589326 0.047360136 0.012268912 29 1 0.000229691 -0.001967766 -0.000391961 30 6 0.036720447 0.009167368 -0.044709755 31 1 0.003499474 -0.003515371 0.000735634 32 6 -0.000210406 -0.082483723 -0.002591340 33 1 -0.005836323 0.004119805 0.002483221 34 1 -0.002204689 0.003070807 0.000661325 ------------------------------------------------------------------- Cartesian Forces: Max 0.082483723 RMS 0.016547424 Leave Link 716 at Fri May 8 12:10:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070876808 RMS 0.009849061 Search for a local minimum. Step number 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- 0.00393 0.00462 0.00654 0.00696 0.00975 Eigenvalues --- 0.01241 0.01318 0.01527 0.01655 0.01946 Eigenvalues --- 0.01991 0.02131 0.02331 0.02819 0.02871 Eigenvalues --- 0.03163 0.03476 0.03596 0.03829 0.04107 Eigenvalues --- 0.04798 0.04825 0.04871 0.04976 0.05025 Eigenvalues --- 0.05338 0.05377 0.05963 0.06542 0.07087 Eigenvalues --- 0.07315 0.07556 0.07788 0.08005 0.08287 Eigenvalues --- 0.08561 0.08955 0.09044 0.09464 0.09467 Eigenvalues --- 0.10140 0.10909 0.11111 0.12149 0.12413 Eigenvalues --- 0.12689 0.12913 0.13035 0.15879 0.15958 Eigenvalues --- 0.16025 0.16132 0.16681 0.17481 0.17903 Eigenvalues --- 0.20040 0.21010 0.21600 0.23143 0.23664 Eigenvalues --- 0.27047 0.29153 0.29434 0.29753 0.30074 Eigenvalues --- 0.30182 0.30277 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.32883 0.33129 Eigenvalues --- 0.35529 0.36488 0.36493 0.36499 0.36613 Eigenvalues --- 0.38982 0.43059 0.45448 0.48740 0.85635 Eigenvalues --- 2.053011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 82.04 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.226 Iteration 1 RMS(Cart)= 0.03128650 RMS(Int)= 0.00038285 Iteration 2 RMS(Cart)= 0.00052645 RMS(Int)= 0.00013478 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12204 0.00000 0.00000 0.00002 0.00002 2.12206 R2 2.12158 0.00000 0.00000 -0.00002 -0.00002 2.12156 R3 2.90023 0.00092 0.00000 0.00459 0.00457 2.90480 R4 3.01913 -0.02574 0.00000 0.01350 0.01339 3.03253 R5 2.11999 0.00000 0.00000 0.00003 0.00003 2.12002 R6 2.12055 0.00000 0.00000 -0.00001 -0.00001 2.12054 R7 2.87787 -0.00509 0.00000 -0.00670 -0.00663 2.87123 R8 2.12125 0.00000 0.00000 -0.00006 -0.00006 2.12119 R9 2.12083 0.00000 0.00000 0.00000 0.00000 2.12083 R10 2.90117 -0.00681 0.00000 -0.00285 -0.00272 2.89845 R11 2.11871 0.00000 0.00000 0.00002 0.00002 2.11872 R12 2.12388 0.00000 0.00000 0.00006 0.00006 2.12394 R13 2.89955 -0.00584 0.00000 -0.00268 -0.00259 2.89696 R14 2.11850 0.00000 0.00000 -0.00001 -0.00001 2.11849 R15 2.12319 0.00000 0.00000 -0.00005 -0.00005 2.12314 R16 2.90289 -0.00697 0.00000 -0.00308 -0.00295 2.89994 R17 2.12194 0.00000 0.00000 0.00005 0.00005 2.12199 R18 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 R19 2.87562 -0.00561 0.00000 -0.00862 -0.00854 2.86708 R20 2.12063 0.00000 0.00000 0.00001 0.00001 2.12064 R21 2.11971 0.00000 0.00000 -0.00001 -0.00001 2.11970 R22 2.85226 -0.00042 0.00000 -0.00753 -0.00751 2.84475 R23 2.12164 0.00000 0.00000 -0.00004 -0.00004 2.12160 R24 2.12194 0.00000 0.00000 0.00003 0.00003 2.12198 R25 2.82740 0.00239 0.00000 0.00397 0.00385 2.83126 R26 2.69582 -0.03799 0.00000 -0.01836 -0.01839 2.67744 R27 2.71999 -0.04071 0.00000 -0.01762 -0.01775 2.70224 R28 3.08965 -0.07088 0.00000 -0.01497 -0.01496 3.07469 R29 2.02364 0.00095 0.00000 0.00032 0.00032 2.02396 R30 2.99325 -0.05715 0.00000 -0.02749 -0.02760 2.96565 R31 2.02331 0.00158 0.00000 0.00084 0.00084 2.02415 R32 2.97617 -0.06384 0.00000 -0.02365 -0.02362 2.95256 R33 2.02894 -0.00021 0.00000 -0.00018 -0.00018 2.02876 R34 2.86485 -0.04204 0.00000 -0.01896 -0.01900 2.84585 R35 2.03107 -0.00003 0.00000 0.00026 0.00026 2.03133 A1 1.85260 0.00185 0.00000 -0.00936 -0.00935 1.84325 A2 1.93417 -0.00362 0.00000 -0.00007 -0.00013 1.93404 A3 2.08522 -0.00070 0.00000 0.00476 0.00466 2.08988 A4 1.97385 -0.00301 0.00000 0.00456 0.00460 1.97845 A5 2.13701 -0.00393 0.00000 0.00194 0.00203 2.13905 A6 1.44126 0.00993 0.00000 0.00153 0.00152 1.44278 A7 1.85146 -0.00014 0.00000 -0.00745 -0.00740 1.84406 A8 1.92945 0.00199 0.00000 0.00602 0.00589 1.93534 A9 1.96194 -0.00301 0.00000 -0.00130 -0.00120 1.96074 A10 1.87614 -0.00046 0.00000 -0.00002 0.00002 1.87616 A11 1.88283 0.00203 0.00000 -0.00224 -0.00238 1.88044 A12 1.95625 -0.00029 0.00000 0.00409 0.00413 1.96038 A13 1.89209 0.00085 0.00000 -0.00120 -0.00124 1.89085 A14 1.89841 0.00301 0.00000 0.00475 0.00477 1.90318 A15 1.98731 -0.00648 0.00000 -0.00971 -0.00976 1.97756 A16 1.86967 -0.00096 0.00000 0.00313 0.00313 1.87280 A17 1.89017 0.00097 0.00000 -0.00348 -0.00343 1.88674 A18 1.92241 0.00282 0.00000 0.00705 0.00700 1.92941 A19 1.86348 0.00269 0.00000 -0.00766 -0.00780 1.85568 A20 1.92472 0.00044 0.00000 0.00375 0.00366 1.92839 A21 2.02782 -0.00510 0.00000 0.00773 0.00807 2.03590 A22 1.85685 -0.00077 0.00000 -0.00055 -0.00049 1.85636 A23 1.87114 0.00243 0.00000 -0.00437 -0.00446 1.86668 A24 1.91091 0.00073 0.00000 -0.00006 -0.00022 1.91070 A25 1.84231 0.00219 0.00000 -0.01085 -0.01071 1.83160 A26 1.91524 0.00086 0.00000 0.00069 0.00056 1.91580 A27 2.07846 -0.00483 0.00000 0.01939 0.01914 2.09759 A28 1.84652 -0.00071 0.00000 -0.00397 -0.00400 1.84252 A29 1.84115 0.00253 0.00000 -0.01261 -0.01253 1.82863 A30 1.92306 0.00051 0.00000 0.00325 0.00320 1.92626 A31 1.89267 0.00054 0.00000 -0.00488 -0.00495 1.88772 A32 1.87872 0.00236 0.00000 -0.00035 -0.00051 1.87821 A33 2.08084 -0.00481 0.00000 0.01054 0.01091 2.09175 A34 1.85302 -0.00067 0.00000 -0.00037 -0.00033 1.85268 A35 1.89008 0.00067 0.00000 -0.00213 -0.00223 1.88785 A36 1.85612 0.00229 0.00000 -0.00373 -0.00386 1.85225 A37 1.94875 0.00039 0.00000 0.00665 0.00662 1.95536 A38 1.91490 0.00301 0.00000 0.00369 0.00354 1.91844 A39 1.88283 -0.00592 0.00000 -0.02511 -0.02494 1.85790 A40 1.89009 -0.00096 0.00000 0.00477 0.00475 1.89484 A41 1.93132 0.00304 0.00000 0.01056 0.01047 1.94179 A42 1.89538 0.00052 0.00000 -0.00067 -0.00074 1.89463 A43 1.91550 -0.00278 0.00000 0.00081 0.00078 1.91628 A44 1.98884 -0.00137 0.00000 0.01002 0.01003 1.99886 A45 1.71263 0.00744 0.00000 -0.01815 -0.01805 1.69458 A46 1.87815 0.00118 0.00000 -0.00407 -0.00409 1.87406 A47 1.96039 -0.00050 0.00000 0.00733 0.00730 1.96769 A48 2.00556 -0.00384 0.00000 0.00396 0.00395 2.00951 A49 2.15476 0.00326 0.00000 0.00212 0.00196 2.15671 A50 2.12744 0.00180 0.00000 -0.00361 -0.00401 2.12343 A51 2.00090 -0.00509 0.00000 0.00099 0.00091 2.00181 A52 2.01527 0.00055 0.00000 0.00063 0.00072 2.01599 A53 2.18140 -0.00033 0.00000 0.00426 0.00420 2.18561 A54 2.08630 -0.00024 0.00000 -0.00478 -0.00483 2.08146 A55 2.03954 -0.00293 0.00000 0.00215 0.00224 2.04178 A56 2.18125 -0.00133 0.00000 -0.00084 -0.00090 2.18036 A57 2.05901 0.00455 0.00000 -0.00090 -0.00095 2.05806 A58 2.08130 0.01158 0.00000 0.00705 0.00657 2.08788 A59 2.02703 0.00167 0.00000 -0.00257 -0.00339 2.02364 A60 2.17360 -0.01316 0.00000 -0.00773 -0.00854 2.16506 A61 2.12283 0.00527 0.00000 0.00930 0.00897 2.13180 A62 2.04292 0.00003 0.00000 -0.00367 -0.00405 2.03887 A63 2.11742 -0.00529 0.00000 -0.00588 -0.00627 2.11115 A64 1.90651 0.00755 0.00000 0.00720 0.00707 1.91357 A65 1.99453 0.00303 0.00000 0.00945 0.00921 2.00374 A66 1.44748 -0.00520 0.00000 0.00716 0.00722 1.45471 D1 -2.57970 0.00074 0.00000 0.01237 0.01240 -2.56730 D2 -0.55087 0.00112 0.00000 0.01123 0.01123 -0.53964 D3 1.64965 0.00000 0.00000 0.02038 0.02044 1.67009 D4 -0.50189 -0.00145 0.00000 0.00342 0.00345 -0.49844 D5 1.52694 -0.00106 0.00000 0.00228 0.00228 1.52922 D6 -2.55572 -0.00219 0.00000 0.01143 0.01149 -2.54423 D7 1.63053 -0.00189 0.00000 0.00672 0.00686 1.63739 D8 -2.62383 -0.00151 0.00000 0.00558 0.00569 -2.61813 D9 -0.42330 -0.00263 0.00000 0.01473 0.01490 -0.40840 D10 2.17346 -0.00274 0.00000 0.00645 0.00648 2.17993 D11 0.58819 -0.00126 0.00000 -0.00845 -0.00851 0.57968 D12 -0.22708 0.00078 0.00000 0.01417 0.01420 -0.21288 D13 -1.81235 0.00226 0.00000 -0.00073 -0.00079 -1.81314 D14 -2.19404 -0.00145 0.00000 0.00752 0.00748 -2.18655 D15 2.50388 0.00003 0.00000 -0.00738 -0.00750 2.49637 D16 -0.78604 0.00014 0.00000 -0.03894 -0.03888 -0.82492 D17 -2.81340 -0.00081 0.00000 -0.04456 -0.04450 -2.85790 D18 1.31887 -0.00222 0.00000 -0.05051 -0.05032 1.26855 D19 -2.82119 0.00075 0.00000 -0.02771 -0.02772 -2.84891 D20 1.43464 -0.00020 0.00000 -0.03333 -0.03333 1.40130 D21 -0.71628 -0.00161 0.00000 -0.03928 -0.03916 -0.75544 D22 1.39990 0.00020 0.00000 -0.02866 -0.02863 1.37127 D23 -0.62745 -0.00075 0.00000 -0.03427 -0.03425 -0.66170 D24 -2.77837 -0.00216 0.00000 -0.04023 -0.04008 -2.81844 D25 1.64982 0.00176 0.00000 0.01834 0.01827 1.66809 D26 -0.36051 0.00097 0.00000 0.02131 0.02130 -0.33922 D27 -2.54760 0.00366 0.00000 0.01196 0.01183 -2.53577 D28 -2.52738 -0.00065 0.00000 0.00807 0.00809 -2.51929 D29 1.74548 -0.00145 0.00000 0.01103 0.01112 1.75660 D30 -0.44161 0.00125 0.00000 0.00168 0.00165 -0.43996 D31 -0.48797 0.00033 0.00000 0.01375 0.01376 -0.47421 D32 -2.49830 -0.00047 0.00000 0.01671 0.01679 -2.48151 D33 1.59780 0.00223 0.00000 0.00736 0.00732 1.60513 D34 -1.12228 -0.00222 0.00000 0.05751 0.05757 -1.06471 D35 0.86015 -0.00152 0.00000 0.04767 0.04776 0.90790 D36 3.09843 -0.00425 0.00000 0.07045 0.07066 -3.11410 D37 0.95933 -0.00020 0.00000 0.04936 0.04935 1.00868 D38 2.94176 0.00050 0.00000 0.03952 0.03954 2.98129 D39 -1.10314 -0.00223 0.00000 0.06230 0.06243 -1.04071 D40 2.96682 0.00057 0.00000 0.04634 0.04628 3.01310 D41 -1.33394 0.00127 0.00000 0.03650 0.03647 -1.29747 D42 0.90435 -0.00146 0.00000 0.05928 0.05937 0.96372 D43 -0.55697 0.00124 0.00000 -0.02931 -0.02937 -0.58634 D44 1.44079 0.00193 0.00000 -0.03237 -0.03248 1.40830 D45 -2.72903 0.00360 0.00000 -0.03023 -0.03035 -2.75938 D46 -2.62005 -0.00062 0.00000 -0.01728 -0.01720 -2.63725 D47 -0.62229 0.00007 0.00000 -0.02034 -0.02031 -0.64260 D48 1.49108 0.00174 0.00000 -0.01820 -0.01818 1.47290 D49 1.67770 -0.00136 0.00000 -0.00757 -0.00750 1.67019 D50 -2.60773 -0.00067 0.00000 -0.01064 -0.01061 -2.61835 D51 -0.49436 0.00100 0.00000 -0.00849 -0.00848 -0.50284 D52 -2.61933 -0.00258 0.00000 -0.02949 -0.02941 -2.64875 D53 -0.52372 -0.00153 0.00000 -0.01676 -0.01671 -0.54044 D54 1.53813 -0.00265 0.00000 -0.03004 -0.02990 1.50823 D55 1.49055 -0.00016 0.00000 -0.02906 -0.02908 1.46147 D56 -2.69703 0.00089 0.00000 -0.01634 -0.01638 -2.71341 D57 -0.63518 -0.00024 0.00000 -0.02962 -0.02957 -0.66475 D58 -0.49465 -0.00082 0.00000 -0.02581 -0.02579 -0.52043 D59 1.60096 0.00022 0.00000 -0.01309 -0.01309 1.58787 D60 -2.62038 -0.00090 0.00000 -0.02636 -0.02627 -2.64665 D61 1.52164 -0.00056 0.00000 0.01634 0.01626 1.53790 D62 -2.65413 -0.00200 0.00000 0.01851 0.01843 -2.63570 D63 -0.52593 -0.00259 0.00000 0.01654 0.01641 -0.50952 D64 -0.61483 0.00093 0.00000 0.01790 0.01793 -0.59690 D65 1.49257 -0.00051 0.00000 0.02008 0.02010 1.51268 D66 -2.66240 -0.00111 0.00000 0.01811 0.01808 -2.64432 D67 -2.68720 -0.00001 0.00000 0.00626 0.00631 -2.68088 D68 -0.57979 -0.00145 0.00000 0.00843 0.00848 -0.57130 D69 1.54842 -0.00205 0.00000 0.00646 0.00646 1.55488 D70 1.66015 0.00035 0.00000 0.01304 0.01297 1.67312 D71 -1.49728 -0.00247 0.00000 -0.02741 -0.02744 -1.52473 D72 -0.35251 -0.00020 0.00000 0.01901 0.01899 -0.33352 D73 2.77324 -0.00302 0.00000 -0.02144 -0.02143 2.75182 D74 -2.50719 0.00168 0.00000 0.01532 0.01530 -2.49189 D75 0.61857 -0.00114 0.00000 -0.02513 -0.02512 0.59345 D76 3.13086 -0.00038 0.00000 -0.03611 -0.03621 3.09465 D77 0.01193 0.00058 0.00000 -0.04143 -0.04151 -0.02957 D78 0.00406 0.00220 0.00000 0.00171 0.00169 0.00575 D79 -3.11487 0.00316 0.00000 -0.00361 -0.00360 -3.11847 D80 3.12935 0.00421 0.00000 0.03661 0.03653 -3.11731 D81 0.07812 0.00018 0.00000 0.03113 0.03110 0.10923 D82 -0.02678 0.00169 0.00000 -0.00050 -0.00052 -0.02730 D83 -3.07800 -0.00234 0.00000 -0.00598 -0.00595 -3.08395 D84 0.77781 0.00205 0.00000 -0.01115 -0.01119 0.76662 D85 -2.31238 0.00061 0.00000 0.05569 0.05576 -2.25662 D86 -2.38513 0.00114 0.00000 -0.00602 -0.00611 -2.39124 D87 0.80787 -0.00030 0.00000 0.06083 0.06084 0.86871 D88 -0.77927 -0.00230 0.00000 0.00848 0.00851 -0.77076 D89 2.35689 -0.00028 0.00000 -0.04172 -0.04163 2.31526 D90 2.27850 0.00116 0.00000 0.01355 0.01353 2.29202 D91 -0.86853 0.00318 0.00000 -0.03665 -0.03661 -0.90514 D92 3.09360 -0.00124 0.00000 0.00546 0.00543 3.09904 D93 -1.21210 0.00039 0.00000 0.01791 0.01777 -1.19433 D94 -0.10401 0.00089 0.00000 -0.06718 -0.06704 -0.17106 D95 1.87346 0.00251 0.00000 -0.05472 -0.05470 1.81876 D96 3.11208 0.00411 0.00000 -0.00279 -0.00258 3.10950 D97 1.22791 -0.00196 0.00000 -0.01395 -0.01376 1.21416 D98 -0.02385 0.00198 0.00000 0.04953 0.04960 0.02575 D99 -1.90801 -0.00409 0.00000 0.03838 0.03842 -1.86959 Item Value Threshold Converged? Maximum Force 0.070877 0.000450 NO RMS Force 0.009849 0.000300 NO Maximum Displacement 0.144570 0.001800 NO RMS Displacement 0.031193 0.001200 NO Predicted change in Energy=-5.132064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:10:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067987 0.296998 0.819579 2 1 0 -3.377749 0.304261 1.898933 3 1 0 -3.760158 -0.426298 0.311491 4 6 0 -3.124032 1.713704 0.225736 5 1 0 -3.412570 1.579835 -0.850094 6 1 0 -3.928471 2.322126 0.717573 7 6 0 -1.773036 2.408107 0.259795 8 1 0 -1.333161 2.274795 1.283861 9 1 0 -1.923071 3.509032 0.101673 10 6 0 -0.776956 1.848134 -0.763328 11 1 0 -0.846313 2.510127 -1.665547 12 1 0 -1.091783 0.822482 -1.098234 13 6 0 0.696971 1.818492 -0.342893 14 1 0 0.966527 2.890875 -0.158239 15 1 0 0.798063 1.306527 0.652077 16 6 0 1.767108 1.308222 -1.317255 17 1 0 1.312406 0.492298 -1.940504 18 1 0 2.007974 2.144665 -2.025579 19 6 0 3.097760 0.810751 -0.784564 20 1 0 3.926974 0.948733 -1.527991 21 1 0 3.364247 1.363525 0.154385 22 6 0 2.904659 -0.643294 -0.445994 23 1 0 3.114954 -1.275296 -1.349770 24 1 0 3.558924 -1.019129 0.385626 25 6 0 1.444183 -0.565173 -0.121004 26 6 0 0.417686 -0.868994 -1.049135 27 6 0 0.983986 -0.236592 1.192409 28 6 0 -1.099750 -0.784503 -0.468133 29 1 0 0.572377 -1.155942 -2.069351 30 6 0 -0.568802 -0.218371 1.419088 31 1 0 1.612956 0.067408 2.004388 32 6 0 -1.514550 0.420102 0.436323 33 1 0 -1.721310 -1.640394 -0.651635 34 1 0 -0.938078 -0.731696 2.288349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122947 0.000000 3 H 1.122681 1.788834 0.000000 4 C 1.537155 2.202383 2.234193 0.000000 5 H 2.133592 3.030751 2.344070 1.121866 0.000000 6 H 2.202721 2.402225 2.783355 1.122142 1.809621 7 C 2.539101 3.112562 3.461962 1.519390 2.146150 8 H 2.671490 2.905453 3.759219 2.154454 3.059521 9 H 3.484736 3.951808 4.348072 2.163540 2.616537 10 C 3.187544 4.029305 3.902278 2.550507 2.650655 11 H 4.001202 4.896889 4.584950 3.065819 2.848873 12 H 2.803484 3.804892 3.266038 2.584030 2.453815 13 C 4.223883 4.891014 5.033220 3.864503 4.147594 14 H 4.895061 5.458503 5.793603 4.273856 4.623199 15 H 3.999193 4.471755 4.888360 3.966156 4.478911 16 C 5.382079 6.149907 6.017644 5.144753 5.207789 17 H 5.181123 6.064172 5.625497 5.085903 4.969620 18 H 6.105258 6.913385 6.733728 5.620644 5.575221 19 C 6.391686 7.027795 7.054266 6.367632 6.555927 20 H 7.407112 8.094327 8.022868 7.305986 7.397752 21 H 6.553899 7.044146 7.347469 6.498114 6.854269 22 C 6.177242 6.772384 6.711234 6.507824 6.709171 23 H 6.738467 7.429957 7.123746 7.095159 7.142129 24 H 6.770262 7.222112 7.343427 7.221901 7.542105 25 C 4.689105 5.299725 5.224127 5.116844 5.359167 26 C 4.123293 4.947016 4.416070 4.565019 4.550521 27 C 4.103925 4.451565 4.828966 4.649078 5.176961 28 C 2.588784 3.460880 2.795335 3.289409 3.329433 29 H 4.869209 5.786447 4.997164 5.212075 4.985064 30 C 2.621248 2.897167 3.384488 3.418509 4.058293 31 H 4.834016 4.997435 5.655087 5.320992 5.974229 32 C 1.604745 2.371531 2.403068 2.075617 2.569500 33 H 2.780557 3.609830 2.560965 3.739971 3.642749 34 H 2.784243 2.678964 3.459100 3.874629 4.616937 6 7 8 9 10 6 H 0.000000 7 C 2.205188 0.000000 8 H 2.656794 1.122485 0.000000 9 H 2.410333 1.122296 1.808010 0.000000 10 C 3.514226 1.533795 2.163882 2.195539 0.000000 11 H 3.900551 2.139197 2.998567 2.297887 1.121180 12 H 3.686853 2.196032 2.800331 3.057510 1.123939 13 C 4.772101 2.609945 2.641207 3.149633 1.533005 14 H 5.005150 2.813009 2.783482 2.966386 2.119711 15 H 4.834858 2.824520 2.424626 3.543803 2.185724 16 C 6.132548 4.028579 4.160737 4.524858 2.659060 17 H 6.154708 4.246362 4.535730 4.872318 2.754898 18 H 6.541999 4.425875 4.704520 4.673309 3.071977 19 C 7.342247 5.231337 5.104397 5.768439 4.011239 20 H 8.284732 6.149477 6.110153 6.590445 4.849803 21 H 7.376980 5.243466 4.916479 5.706287 4.269262 22 C 7.539182 5.629388 5.428329 6.391301 4.456702 23 H 8.174667 6.328554 6.270955 7.097758 5.024608 24 H 8.205807 6.339683 5.965674 7.115978 5.323640 25 C 6.156713 4.397261 4.213396 5.290287 3.342168 26 C 5.673939 4.153547 4.288560 5.096138 2.981885 27 C 5.559203 3.932604 3.418274 4.865222 3.357365 28 C 4.365628 3.343046 3.533168 4.408739 2.668729 29 H 6.334156 4.860898 5.161886 5.718618 3.542720 30 C 4.270085 3.113283 2.611209 4.178895 3.012758 31 H 6.119400 4.470729 3.751176 5.288534 4.067298 32 C 3.086068 2.012497 2.047221 3.133747 2.005612 33 H 4.737916 4.150150 4.384691 5.208145 3.615814 34 H 4.553638 3.830215 3.194382 4.871913 3.999276 11 12 13 14 15 11 H 0.000000 12 H 1.797288 0.000000 13 C 2.146974 2.182250 0.000000 14 H 2.388165 3.065694 1.121055 0.000000 15 H 3.086099 2.620955 1.123518 1.787498 0.000000 16 C 2.897559 2.908121 1.534584 2.118735 2.194839 17 H 2.967710 2.568767 2.165620 3.008201 2.765681 18 H 2.900024 3.495229 2.157904 2.264597 3.055520 19 C 4.384031 4.201285 2.640910 3.043248 2.756508 20 H 5.024057 5.038705 3.548782 3.796365 3.830247 21 H 4.728178 4.660256 2.751116 2.859999 2.614621 22 C 5.049868 4.306444 3.308308 4.040979 3.073322 23 H 5.488240 4.707502 4.053636 4.836576 4.005144 24 H 6.005754 5.217514 4.095560 4.722759 3.619673 25 C 4.133940 3.051506 2.507872 3.489099 2.125650 26 C 3.660071 2.267598 2.792733 3.902760 2.787777 27 C 4.366048 3.267644 2.581260 3.406700 1.645522 28 C 3.514629 1.726121 3.165356 4.227759 3.037923 29 H 3.951684 2.761640 3.441430 4.492709 3.677072 30 C 4.127552 2.773769 2.975831 3.809542 2.186765 31 H 5.048099 4.184736 3.068396 3.614802 2.007041 32 C 3.038520 1.641800 2.730109 3.551615 2.486057 33 H 4.361246 2.580991 4.231702 5.291532 4.090386 34 H 5.113817 3.729348 4.012515 4.768263 3.137822 16 17 18 19 20 16 C 0.000000 17 H 1.122909 0.000000 18 H 1.122219 1.794817 0.000000 19 C 1.517193 2.150604 2.122989 0.000000 20 H 2.199697 2.685975 2.315256 1.122193 0.000000 21 H 2.172473 3.059027 2.683636 1.121695 1.821840 22 C 2.421061 2.461381 3.327439 1.505378 2.179540 23 H 2.914157 2.592785 3.657630 2.161329 2.374330 24 H 3.395140 3.569613 4.269538 2.220468 2.769453 25 C 2.246088 2.108599 3.359835 2.251177 3.230445 26 C 2.575480 1.856927 3.544658 3.174010 3.981021 27 C 3.049286 3.233308 4.132117 3.077888 4.179324 28 C 3.649573 3.101064 4.545725 4.501562 5.421749 29 H 2.839918 1.811337 3.599565 3.449076 3.997005 30 C 3.908265 3.915463 4.908100 4.399870 5.500855 31 H 3.549182 3.979074 4.551008 3.245836 4.313828 32 C 3.825319 3.694076 4.630686 4.787126 5.809316 33 H 4.615891 3.925939 5.488348 5.408255 6.274926 34 H 4.947694 4.944293 5.963443 5.301879 6.407575 21 22 23 24 25 21 H 0.000000 22 C 2.144527 0.000000 23 H 3.047623 1.122703 0.000000 24 H 2.401752 1.122901 1.809511 0.000000 25 C 2.735391 1.498236 2.192171 2.221460 0.000000 26 C 3.887778 2.568998 2.744214 3.456654 1.416838 27 C 3.050166 2.557099 3.476004 2.809550 1.429965 28 C 4.992877 4.006959 4.333808 4.742067 2.576858 29 H 4.368896 2.887497 2.645135 3.868475 2.214748 30 C 4.423883 3.965353 4.727972 4.329825 2.558176 31 H 2.858225 2.859714 3.912700 2.754586 2.223946 32 C 4.977167 4.630194 5.243739 5.273907 3.167882 33 H 5.961216 4.736675 4.900014 5.416896 3.384969 34 H 5.239632 4.717104 5.473433 4.891421 3.392326 26 27 28 29 30 26 C 0.000000 27 C 2.396904 0.000000 28 C 1.627057 2.720214 0.000000 29 H 1.071031 3.413752 2.344754 0.000000 30 C 2.736530 1.569352 2.040592 3.788210 0.000000 31 H 3.410208 1.071135 3.768009 4.378897 2.276909 32 C 2.757152 2.691764 1.562425 3.621819 1.505959 33 H 2.308327 3.562273 1.073573 2.739637 2.763751 34 H 3.604961 2.267276 2.761724 4.631523 1.074933 31 32 33 34 31 H 0.000000 32 C 3.516321 0.000000 33 H 4.592209 2.339240 0.000000 34 H 2.688303 2.255872 3.175325 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): 1.5028515 0.5650007 0.4896166 Leave Link 202 at Fri May 8 12:10:22 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 12:10:22 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= 452.255956572 ECS= 5.472076227 EG= 0.710312647 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 458.438345446 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 534.4463746886 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:10:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 12:10:23 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 12:10:23 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 12:10:23 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= 0.486277314615109 DIIS: error= 3.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.486277314615109 IErMin= 1 ErrMin= 3.46D-03 ErrMax= 3.46D-03 EMaxC= 1.00D-01 BMatC= 9.63D-04 BMatP= 9.63D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.84D-04 MaxDP=7.81D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.482891330664870 Delta-E= -0.003385983950 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.482891330664870 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 9.63D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.468D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.462D+00 0.146D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=5.16D-03 DE=-3.39D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.482112202585995 Delta-E= -0.000779128079 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.482112202585995 IErMin= 3 ErrMin= 3.22D-04 ErrMax= 3.22D-04 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: 0.193D+00-0.760D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.193D+00-0.758D+00 0.156D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=2.19D-03 DE=-7.79D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.482023393105123 Delta-E= -0.000088809481 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.482023393105123 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 9.04D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.630D-01 0.274D+00-0.790D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.629D-01 0.274D+00-0.789D+00 0.158D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.29D-03 DE=-8.88D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.482006210343457 Delta-E= -0.000017182762 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.482006210343457 IErMin= 5 ErrMin= 7.12D-05 ErrMax= 7.12D-05 EMaxC= 1.00D-01 BMatC= 3.28D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-02 0.212D-01 0.431D-01-0.751D+00 0.169D+01 Coeff: -0.728D-02 0.212D-01 0.431D-01-0.751D+00 0.169D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=1.01D-03 DE=-1.72D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.482000522246267 Delta-E= -0.000005688097 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.482000522246267 IErMin= 6 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 3.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-01-0.914D-01 0.209D+00-0.169D+00-0.469D+00 0.150D+01 Coeff: 0.223D-01-0.914D-01 0.209D+00-0.169D+00-0.469D+00 0.150D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=4.88D-04 DE=-5.69D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.481999404832550 Delta-E= -0.000001117414 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.481999404832550 IErMin= 7 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 7.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.105D-01-0.310D-01 0.761D-01-0.344D-01-0.479D+00 Coeff-Com: 0.146D+01 Coeff: -0.232D-02 0.105D-01-0.310D-01 0.761D-01-0.344D-01-0.479D+00 Coeff: 0.146D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.97D-04 DE=-1.12D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.481999160031364 Delta-E= -0.000000244801 Rises=F Damp=F DIIS: error= 8.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.481999160031364 IErMin= 8 ErrMin= 8.53D-06 ErrMax= 8.53D-06 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.176D-02 0.587D-02-0.188D-01 0.266D-01 0.899D-01 Coeff-Com: -0.658D+00 0.156D+01 Coeff: 0.353D-03-0.176D-02 0.587D-02-0.188D-01 0.266D-01 0.899D-01 Coeff: -0.658D+00 0.156D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=9.06D-06 MaxDP=1.31D-04 DE=-2.45D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.481999056160248 Delta-E= -0.000000103871 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.481999056160248 IErMin= 9 ErrMin= 7.72D-06 ErrMax= 7.72D-06 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 4.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-03-0.106D-02 0.142D-02 0.348D-02-0.159D-01 0.359D-01 Coeff-Com: -0.103D-01-0.494D+00 0.148D+01 Coeff: 0.290D-03-0.106D-02 0.142D-02 0.348D-02-0.159D-01 0.359D-01 Coeff: -0.103D-01-0.494D+00 0.148D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=1.13D-04 DE=-1.04D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.481998982567461 Delta-E= -0.000000073593 Rises=F Damp=F DIIS: error= 6.96D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.481998982567461 IErMin=10 ErrMin= 6.96D-06 ErrMax= 6.96D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-04-0.225D-03 0.528D-03-0.881D-03-0.403D-02 0.208D-01 Coeff-Com: -0.212D-03-0.854D-01-0.799D+00 0.187D+01 Coeff: 0.477D-04-0.225D-03 0.528D-03-0.881D-03-0.403D-02 0.208D-01 Coeff: -0.212D-03-0.854D-01-0.799D+00 0.187D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=9.79D-06 MaxDP=1.54D-04 DE=-7.36D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.481998899810492 Delta-E= -0.000000082757 Rises=F Damp=F DIIS: error= 5.95D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.481998899810492 IErMin=11 ErrMin= 5.95D-06 ErrMax= 5.95D-06 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-04-0.146D-03 0.314D-03 0.297D-04-0.525D-02 0.316D-01 Coeff-Com: -0.741D-01 0.128D+00-0.472D+00-0.361D-01 0.143D+01 Coeff: 0.377D-04-0.146D-03 0.314D-03 0.297D-04-0.525D-02 0.316D-01 Coeff: -0.741D-01 0.128D+00-0.472D+00-0.361D-01 0.143D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=9.08D-06 MaxDP=1.48D-04 DE=-8.28D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.481998835456807 Delta-E= -0.000000064354 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.481998835456807 IErMin=12 ErrMin= 4.74D-06 ErrMax= 4.74D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.134D-02 0.230D-02 0.132D-02-0.141D-01 0.317D-01 Coeff-Com: -0.273D-01 0.109D-01-0.591D-01-0.491D+00-0.924D-01 0.164D+01 Coeff: 0.365D-03-0.134D-02 0.230D-02 0.132D-02-0.141D-01 0.317D-01 Coeff: -0.273D-01 0.109D-01-0.591D-01-0.491D+00-0.924D-01 0.164D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.14D-04 DE=-6.44D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.481998766959578 Delta-E= -0.000000068497 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.481998766959578 IErMin=13 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.123D-02 0.202D-02 0.246D-02-0.164D-01 0.360D-01 Coeff-Com: -0.422D-01-0.314D-02-0.398D-01 0.136D+00-0.685D+00 0.854D+00 Coeff-Com: 0.757D+00 Coeff: 0.339D-03-0.123D-02 0.202D-02 0.246D-02-0.164D-01 0.360D-01 Coeff: -0.422D-01-0.314D-02-0.398D-01 0.136D+00-0.685D+00 0.854D+00 Coeff: 0.757D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=6.34D-05 DE=-6.85D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.481998749679406 Delta-E= -0.000000017280 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.481998749679406 IErMin=14 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-03 0.148D-02-0.338D-02 0.457D-02-0.761D-03-0.226D-02 Coeff-Com: 0.639D-02 0.218D-01-0.998D-01-0.157D+00 0.774D-01-0.667D+00 Coeff-Com: 0.174D-01 0.180D+01 Coeff: -0.367D-03 0.148D-02-0.338D-02 0.457D-02-0.761D-03-0.226D-02 Coeff: 0.639D-02 0.218D-01-0.998D-01-0.157D+00 0.774D-01-0.667D+00 Coeff: 0.174D-01 0.180D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=2.94D-04 DE=-1.73D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.481998710984954 Delta-E= -0.000000038694 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.481998710984954 IErMin=15 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 7.09D-10 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-03 0.141D-02-0.329D-02 0.498D-02-0.245D-02 0.950D-03 Coeff-Com: 0.115D-02 0.179D-01-0.760D-01-0.118D+00 0.569D-01-0.614D+00 Coeff-Com: -0.905D-01 0.169D+01 0.129D+00 Coeff: -0.347D-03 0.141D-02-0.329D-02 0.498D-02-0.245D-02 0.950D-03 Coeff: 0.115D-02 0.179D-01-0.760D-01-0.118D+00 0.569D-01-0.614D+00 Coeff: -0.905D-01 0.169D+01 0.129D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=8.10D-06 DE=-3.87D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.481998708188826 Delta-E= -0.000000002796 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.481998708188826 IErMin=16 ErrMin= 6.03D-07 ErrMax= 6.03D-07 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-04-0.258D-03 0.455D-03 0.474D-03-0.337D-02 0.233D-02 Coeff-Com: -0.433D-02 0.885D-02 0.437D-01 0.613D-01-0.638D-01 0.223D+00 Coeff-Com: -0.638D-02-0.854D+00 0.161D-01 0.158D+01 Coeff: 0.651D-04-0.258D-03 0.455D-03 0.474D-03-0.337D-02 0.233D-02 Coeff: -0.433D-02 0.885D-02 0.437D-01 0.613D-01-0.638D-01 0.223D+00 Coeff: -0.638D-02-0.854D+00 0.161D-01 0.158D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=7.51D-05 DE=-2.80D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.481998706119612 Delta-E= -0.000000002069 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.481998706119612 IErMin=17 ErrMin= 3.73D-07 ErrMax= 3.73D-07 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 3.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-04-0.238D-03 0.426D-03 0.356D-03-0.284D-02 0.257D-02 Coeff-Com: -0.458D-02 0.798D-02 0.327D-01 0.519D-01-0.549D-01 0.187D+00 Coeff-Com: -0.372D-02-0.667D+00-0.501D-01 0.117D+01 0.334D+00 Coeff: 0.599D-04-0.238D-03 0.426D-03 0.356D-03-0.284D-02 0.257D-02 Coeff: -0.458D-02 0.798D-02 0.327D-01 0.519D-01-0.549D-01 0.187D+00 Coeff: -0.372D-02-0.667D+00-0.501D-01 0.117D+01 0.334D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=2.21D-06 DE=-2.07D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.481998705954084 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.481998705954084 IErMin=18 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 3.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-04 0.975D-04-0.174D-03-0.141D-03 0.114D-02-0.817D-03 Coeff-Com: 0.427D-03-0.256D-02-0.831D-02-0.144D-01 0.175D-01-0.934D-01 Coeff-Com: -0.788D-04 0.321D+00 0.266D-01-0.759D+00-0.112D+00 0.162D+01 Coeff: -0.248D-04 0.975D-04-0.174D-03-0.141D-03 0.114D-02-0.817D-03 Coeff: 0.427D-03-0.256D-02-0.831D-02-0.144D-01 0.175D-01-0.934D-01 Coeff: -0.788D-04 0.321D+00 0.266D-01-0.759D+00-0.112D+00 0.162D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=7.67D-06 DE=-1.66D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.481998705915885 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 5.84D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.481998705915885 IErMin=19 ErrMin= 5.84D-08 ErrMax= 5.84D-08 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-04 0.742D-04-0.174D-03 0.171D-03 0.184D-03 0.402D-04 Coeff-Com: 0.251D-03-0.241D-02-0.410D-02-0.598D-02 0.775D-02-0.390D-01 Coeff-Com: -0.154D-04 0.139D+00 0.834D-02-0.305D+00-0.628D-01 0.506D+00 Coeff-Com: 0.757D+00 Coeff: -0.180D-04 0.742D-04-0.174D-03 0.171D-03 0.184D-03 0.402D-04 Coeff: 0.251D-03-0.241D-02-0.410D-02-0.598D-02 0.775D-02-0.390D-01 Coeff: -0.154D-04 0.139D+00 0.834D-02-0.305D+00-0.628D-01 0.506D+00 Coeff: 0.757D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=4.09D-07 DE=-3.82D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.481998705912474 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.481998705912474 IErMin=20 ErrMin= 3.84D-08 ErrMax= 3.84D-08 EMaxC= 1.00D-01 BMatC= 7.68D-14 BMatP= 5.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-05-0.141D-04 0.245D-04 0.559D-04-0.278D-03 0.264D-03 Coeff-Com: -0.446D-03 0.107D-02 0.195D-02 0.332D-02-0.406D-02 0.200D-01 Coeff-Com: -0.257D-03-0.692D-01-0.553D-02 0.169D+00 0.338D-01-0.424D+00 Coeff-Com: -0.230D+00 0.150D+01 Coeff: 0.350D-05-0.141D-04 0.245D-04 0.559D-04-0.278D-03 0.264D-03 Coeff: -0.446D-03 0.107D-02 0.195D-02 0.332D-02-0.406D-02 0.200D-01 Coeff: -0.257D-03-0.692D-01-0.553D-02 0.169D+00 0.338D-01-0.424D+00 Coeff: -0.230D+00 0.150D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=5.03D-07 DE=-3.41D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.481998705910883 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.481998705910883 IErMin=20 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 7.59D-15 BMatP= 7.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.23D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.23D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.30D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.57D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.80D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.129D-03-0.425D-03-0.110D-03-0.652D-04 0.285D-03-0.302D-02 Coeff-Com: -0.217D-03 0.104D-01 0.160D-02-0.280D-01-0.689D-02 0.926D-01 Coeff-Com: 0.762D-01-0.596D+00 0.145D+01 Coeff: 0.129D-03-0.425D-03-0.110D-03-0.652D-04 0.285D-03-0.302D-02 Coeff: -0.217D-03 0.104D-01 0.160D-02-0.280D-01-0.689D-02 0.926D-01 Coeff: 0.762D-01-0.596D+00 0.145D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.77D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.481998705911678 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.12D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.481998705910883 IErMin=16 ErrMin= 5.12D-09 ErrMax= 5.12D-09 EMaxC= 1.00D-01 BMatC= 1.20D-15 BMatP= 7.59D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.52D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.126D-03-0.219D-03-0.301D-03 0.213D-03-0.488D-03 0.642D-04 Coeff-Com: 0.214D-02-0.135D-03-0.502D-02-0.509D-03 0.730D-02-0.505D-02 Coeff-Com: 0.479D-01-0.541D+00 0.150D+01 Coeff: 0.126D-03-0.219D-03-0.301D-03 0.213D-03-0.488D-03 0.642D-04 Coeff: 0.214D-02-0.135D-03-0.502D-02-0.509D-03 0.730D-02-0.505D-02 Coeff: 0.479D-01-0.541D+00 0.150D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=6.40D-08 DE= 7.96D-13 OVMax= 0.00D+00 Cycle 23 Pass 2 IDiag 1: RMSDP=3.57D-09 MaxDP=6.40D-08 DE= 7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.481998705912 A.U. after 23 cycles Convg = 0.3575D-08 -V/T = 1.0039 KE=-1.242824231506D+02 PE=-8.932433041862D+02 EE= 4.835613513540D+02 Leave Link 502 at Fri May 8 12:10:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:10:23 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:10:24 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.4486127896 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 12:10:24 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 2.451D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:10:24 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 12:10:24 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. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.810780117542 Leave Link 401 at Fri May 8 12:10:27 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 12:10:29 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000130 CU -0.000262 UV -0.000183 TOTAL -230.505801 ITN= 1 MaxIt= 64 E= -230.5052263414 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5056201866 DE=-3.94D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5056653291 DE=-4.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5056122352 DE= 5.31D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5056212850 DE=-9.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5056371493 DE=-1.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5056422808 DE=-5.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5056441774 DE=-1.90D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5056444649 DE=-2.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5056443679 DE= 9.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5056442785 DE= 8.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5056442107 DE= 6.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5056441680 DE= 4.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5056441434 DE= 2.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5056441294 DE= 1.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5056441219 DE= 7.51D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5325197004 ( 4) 0.8410955 ( 20) 0.2619202 ( 6) 0.2502921 ( 47)-0.1688776 ( 37) 0.1411456 ( 22)-0.1343074 ( 5) 0.1066628 ( 137)-0.1027911 ( 7)-0.0984125 ( 58) 0.0940215 ( 24)-0.0782119 ( 106) 0.0656536 ( 113)-0.0655503 ( 71) 0.0640735 ( 32) 0.0602205 ( 21) 0.0593042 ( 70) 0.0565175 ( 66)-0.0411126 ( 166)-0.0383109 ( 45) 0.0382781 ( 125)-0.0343590 ( 26)-0.0336368 ( 2) 0.0320942 ( 19)-0.0312366 ( 149)-0.0307946 ( 109)-0.0306433 ( 108) 0.0303708 ( 76) 0.0287009 ( 107) 0.0276248 ( 13)-0.0263901 ( 39)-0.0259954 ( 154) 0.0257010 ( 72)-0.0252334 ( 173)-0.0246336 ( 63)-0.0232925 ( 52) 0.0228908 ( 68)-0.0226723 ( 99)-0.0226094 ( 132) 0.0224743 ( 168) 0.0212325 ( 74) 0.0195386 ( 28)-0.0188222 ( 123) 0.0182132 ( 103)-0.0181241 ( 86)-0.0176769 ( 151) 0.0163157 ( 150)-0.0162960 ( 114)-0.0156660 ( 102)-0.0153089 ( 124) 0.0149807 ( ( 2) EIGENVALUE -230.5056441178 ( 1) 0.7801158 ( 13) 0.2540999 ( 3)-0.2535800 ( 2)-0.2359244 ( 9)-0.2318444 ( 31)-0.2044070 ( 64) 0.1361073 ( 23) 0.0877275 ( 101)-0.0823996 ( 17)-0.0796456 ( 67) 0.0725705 ( 36)-0.0698258 ( 30)-0.0677098 ( 41) 0.0660218 ( 78)-0.0648630 ( 48) 0.0607588 ( 69)-0.0567931 ( 6) 0.0529721 ( 43) 0.0528932 ( 105)-0.0510969 ( 88)-0.0443842 ( 33) 0.0440181 ( 62)-0.0428897 ( 73)-0.0420630 ( 160)-0.0383928 ( 85)-0.0377763 ( 57)-0.0376489 ( 84) 0.0375082 ( 152) 0.0364844 ( 171) 0.0338835 ( 42) 0.0319567 ( 135) 0.0297726 ( 50) 0.0283595 ( 38) 0.0274163 ( 142) 0.0271965 ( 126)-0.0254981 ( 55)-0.0253612 ( 120) 0.0251342 ( 95) 0.0249519 ( 116) 0.0238173 ( 34) 0.0237052 ( 51)-0.0235980 ( 60)-0.0230808 ( 20)-0.0224128 ( 22)-0.0223976 ( 46)-0.0222661 ( 14)-0.0222540 ( 53) 0.0221302 ( 93) 0.0213035 ( 90) 0.0200170 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191293D+01 2 0.506123D-02 0.168745D+01 3 -0.417019D-02 -0.382609D-01 0.166979D+01 4 0.399506D-01 0.122658D-01 -0.416364D+00 0.339301D+00 5 0.393742D-02 0.451908D+00 0.327373D-01 0.248094D-01 0.299832D+00 6 -0.101761D-02 0.204934D-02 0.661604D-01 0.265638D-01 -0.228831D-02 6 6 0.906919D-01 Density Matrix for State 1 1 2 3 4 5 1 0.189952D+01 2 -0.506213D-02 0.944986D+00 3 0.417117D-02 0.382610D-01 0.179990D+01 4 -0.399496D-01 -0.122680D-01 0.416369D+00 0.103758D+01 5 -0.393611D-02 -0.451910D+00 -0.327402D-01 -0.248080D-01 0.211987D+00 6 0.101722D-02 -0.204955D-02 -0.661601D-01 -0.265636D-01 0.228899D-02 6 6 0.106033D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190623D+01 2 -0.445384D-06 0.131622D+01 3 0.491631D-06 0.534632D-07 0.173484D+01 4 0.516305D-06 -0.111661D-05 0.250616D-05 0.688438D+00 5 0.659061D-06 -0.789430D-06 -0.144087D-05 0.714322D-06 0.255909D+00 6 -0.194270D-06 -0.105328D-06 0.179669D-06 0.142380D-06 0.337256D-06 6 6 0.983623D-01 MCSCF converged. Leave Link 510 at Fri May 8 12:13:01 2009, MaxMem= 157286400 cpu: 150.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:13:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:13:01 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0268756 Derivative Coupling 0.0006591310 0.0008612679 0.0035202948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001859168 0.0002476572 0.0007709755 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0096023102 0.0103011246 0.0375564481 -0.0368980761 -0.0061371703 -0.0099549845 0.0288673275 -0.0052903488 -0.0278973035 0.0316396914 -0.0160148641 -0.0380201854 0.0012191911 -0.0052907844 0.0015794779 -0.0527394976 0.0055187181 -0.0160633741 -0.0011191935 0.0061646005 -0.0014910506 0.0167460998 0.0074704719 0.0436454609 -0.0003047572 0.0023971622 0.0026359127 0.0021418565 -0.0002278349 0.0037183281 Unscaled Gradient Difference 0.0009080443 -0.0012160307 0.0000994572 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000332677 0.0009605325 -0.0000765409 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0090392917 -0.0169607576 0.0067393467 0.0165387081 0.0045351693 -0.0089231228 0.0280556747 0.0066774497 -0.0065407037 0.0011269354 -0.0137436967 0.0887755120 0.0018030797 0.0091526393 -0.0027158211 -0.0490542335 -0.0618796610 -0.0656538887 0.0015856816 0.0107461390 -0.0043821467 -0.0188584013 0.0932809045 -0.0135703838 0.0097596304 -0.0101786762 0.0210713017 -0.0008711435 -0.0213740121 -0.0148230100 Gradient of iOther State -0.0463103766 -0.0139489036 0.0085741930 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0077606196 -0.0040790171 0.0009944680 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0257871579 -0.0013831124 -0.0137230025 0.0458570521 -0.0099431413 -0.0434770153 0.0412872054 0.0020558533 0.0214289365 -0.0687073492 -0.0411110977 -0.0161802787 -0.0008067648 0.0017225561 0.0003493870 -0.0272281851 -0.0027174474 0.0453054254 -0.0035317935 0.0027609810 -0.0002070711 0.0181467968 0.0723699609 0.0004862456 0.0054765031 -0.0034904491 -0.0030464854 0.0022691343 -0.0022361826 -0.0005048025 Gradient of iVec State. -0.0454023324 -0.0151649343 0.0086736501 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0077273520 -0.0031184846 0.0009179271 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0348264496 -0.0183438699 -0.0069836559 0.0623957602 -0.0054079720 -0.0524001381 0.0693428801 0.0087333030 0.0148882328 -0.0675804138 -0.0548547944 0.0725952334 0.0009963149 0.0108751954 -0.0023664340 -0.0762824186 -0.0645971084 -0.0203484633 -0.0019461118 0.0135071199 -0.0045892177 -0.0007116045 0.1656508653 -0.0130841382 0.0152361335 -0.0136691253 0.0180248163 0.0013979908 -0.0236101947 -0.0153278125 The angle between DerCp and UGrDif has cos= 0.027 and it is: 1.544 rad or : 88.46 degrees. The length**2 of DerCp is:0.0129 and GrDif is:0.0311 But the length of DerCp is:0.1135 and GrDif is:0.1763 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1135) and UGrDif(L=0.1763) is 88.46 degs Angle of Force (L=0.2618) and UGrDif(L=0.1763) is 35.78 degs Angle of Force (L=0.2618) and DerCp (L=0.1135) is 89.45 degs Projected Gradient of iVec State. -0.0464783005 -0.0136748609 0.0086530043 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0077726937 -0.0042693213 0.0010319231 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0242012529 0.0023908883 -0.0140484741 0.0414199542 -0.0110476397 -0.0419249126 0.0363385765 0.0005352198 0.0219859050 -0.0680468724 -0.0387397184 -0.0354858810 -0.0011427336 -0.0003064742 0.0009517217 -0.0186395871 0.0101477241 0.0583373824 -0.0038890307 0.0007275920 0.0006509539 0.0224922460 0.0534213933 0.0045038856 0.0034633605 -0.0013322517 -0.0073000572 0.0025084404 0.0021474486 0.0026445489 Projected Ivec Gradient: RMS= 0.01515 MAX= 0.06805 Leave Link 1003 at Fri May 8 12:13:55 2009, MaxMem= 157286400 cpu: 53.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.165650865 RMS 0.025922961 Leave Link 716 at Fri May 8 12:13:55 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 12:13:56 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.608577349 ECS= 1.891424386 EG= 0.239005244 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 85.739006979 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 117.0234288133 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:14:00 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 12:14:00 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 12:14:00 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 12:14:01 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= 0.304565569816177 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.304565569816177 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.81D-04 MaxDP=5.83D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.303932648400689 Delta-E= -0.000632921415 Rises=F Damp=F DIIS: error= 6.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.303932648400689 IErMin= 2 ErrMin= 6.33D-04 ErrMax= 6.33D-04 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03 Coeff-Com: -0.528D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.524D+00 0.152D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=6.54D-04 MaxDP=4.12D-03 DE=-6.33D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.303762673262995 Delta-E= -0.000169975138 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.303762673262995 IErMin= 3 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.275D+00-0.957D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.274D+00-0.956D+00 0.168D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.70D-04 MaxDP=1.27D-03 DE=-1.70D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.303744413662557 Delta-E= -0.000018259600 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.303744413662557 IErMin= 4 ErrMin= 5.61D-05 ErrMax= 5.61D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.421D+00-0.867D+00 0.156D+01 Coeff: -0.116D+00 0.421D+00-0.867D+00 0.156D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=6.07D-04 DE=-1.83D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.303741371139921 Delta-E= -0.000003042523 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.303741371139921 IErMin= 5 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 8.61D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01-0.863D-01 0.211D+00-0.728D+00 0.158D+01 Coeff: 0.227D-01-0.863D-01 0.211D+00-0.728D+00 0.158D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.92D-05 MaxDP=6.30D-04 DE=-3.04D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.303739110742356 Delta-E= -0.000002260398 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.303739110742356 IErMin= 6 ErrMin= 4.27D-05 ErrMax= 4.27D-05 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 8.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.935D-02-0.252D-01-0.221D-01 0.785D+00-0.373D+01 0.398D+01 Coeff: 0.935D-02-0.252D-01-0.221D-01 0.785D+00-0.373D+01 0.398D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=1.69D-03 DE=-2.26D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.303734208492813 Delta-E= -0.000004902250 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.303734208492813 IErMin= 7 ErrMin= 3.05D-05 ErrMax= 3.05D-05 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.523D-01-0.840D-01 0.575D-02 0.859D+00-0.227D+01 Coeff-Com: 0.245D+01 Coeff: -0.165D-01 0.523D-01-0.840D-01 0.575D-02 0.859D+00-0.227D+01 Coeff: 0.245D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=2.10D-03 DE=-4.90D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.303730175549163 Delta-E= -0.000004032944 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.303730175549163 IErMin= 8 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 4.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.553D-02 0.646D-02 0.540D-01-0.320D+00 0.447D+00 Coeff-Com: -0.886D+00 0.170D+01 Coeff: 0.150D-02-0.553D-02 0.646D-02 0.540D-01-0.320D+00 0.447D+00 Coeff: -0.886D+00 0.170D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=1.34D-03 DE=-4.03D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.303728803130994 Delta-E= -0.000001372418 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.303728803130994 IErMin= 9 ErrMin= 8.61D-06 ErrMax= 8.61D-06 EMaxC= 1.00D-01 BMatC= 5.82D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-03 0.152D-02 0.731D-02-0.701D-01 0.239D+00-0.180D+00 Coeff-Com: -0.226D-02-0.602D+00 0.161D+01 Coeff: -0.988D-03 0.152D-02 0.731D-02-0.701D-01 0.239D+00-0.180D+00 Coeff: -0.226D-02-0.602D+00 0.161D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=7.58D-04 DE=-1.37D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.303728458010582 Delta-E= -0.000000345120 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.303728458010582 IErMin=10 ErrMin= 3.99D-06 ErrMax= 3.99D-06 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 5.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.861D-04-0.144D-02 0.808D-02-0.442D-01 0.116D+00-0.694D-02 Coeff-Com: -0.123D+00-0.253D-01-0.210D+00 0.129D+01 Coeff: 0.861D-04-0.144D-02 0.808D-02-0.442D-01 0.116D+00-0.694D-02 Coeff: -0.123D+00-0.253D-01-0.210D+00 0.129D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=2.75D-04 DE=-3.45D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.303728413556812 Delta-E= -0.000000044454 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.303728413556812 IErMin=11 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.871D-02 0.176D-01-0.254D-01 0.779D-02-0.670D-02 Coeff-Com: 0.530D-01-0.564D-01 0.146D-01-0.349D+00 0.135D+01 Coeff: 0.237D-02-0.871D-02 0.176D-01-0.254D-01 0.779D-02-0.670D-02 Coeff: 0.530D-01-0.564D-01 0.146D-01-0.349D+00 0.135D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=7.11D-05 DE=-4.45D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.303728409585304 Delta-E= -0.000000003972 Rises=F Damp=F DIIS: error= 8.89D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.303728409585304 IErMin=12 ErrMin= 8.89D-07 ErrMax= 8.89D-07 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.103D-02 0.199D-02-0.632D-02 0.191D-01-0.150D-01 Coeff-Com: -0.978D-02 0.246D-01-0.132D-01 0.699D-01-0.556D+00 0.149D+01 Coeff: 0.311D-03-0.103D-02 0.199D-02-0.632D-02 0.191D-01-0.150D-01 Coeff: -0.978D-02 0.246D-01-0.132D-01 0.699D-01-0.556D+00 0.149D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=1.85D-05 DE=-3.97D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.303728409088805 Delta-E= -0.000000000496 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.303728409088805 IErMin=13 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 6.65D-12 BMatP= 3.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.137D-02 0.276D-02-0.462D-02 0.334D-02-0.981D-03 Coeff-Com: 0.679D-02-0.162D-01 0.125D-01-0.345D-01 0.250D+00-0.959D+00 Coeff-Com: 0.174D+01 Coeff: 0.381D-03-0.137D-02 0.276D-02-0.462D-02 0.334D-02-0.981D-03 Coeff: 0.679D-02-0.162D-01 0.125D-01-0.345D-01 0.250D+00-0.959D+00 Coeff: 0.174D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.14D-07 MaxDP=8.59D-06 DE=-4.96D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.303728408986473 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.303728408986473 IErMin=14 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 9.89D-13 BMatP= 6.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D-04-0.266D-03 0.492D-03-0.116D-02 0.315D-02-0.173D-02 Coeff-Com: -0.456D-02 0.879D-02-0.591D-02 0.178D-01-0.135D+00 0.526D+00 Coeff-Com: -0.127D+01 0.186D+01 Coeff: 0.798D-04-0.266D-03 0.492D-03-0.116D-02 0.315D-02-0.173D-02 Coeff: -0.456D-02 0.879D-02-0.591D-02 0.178D-01-0.135D+00 0.526D+00 Coeff: -0.127D+01 0.186D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=3.96D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.303728408970372 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.303728408970372 IErMin=15 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 6.74D-14 BMatP= 9.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-04 0.958D-04-0.181D-03 0.482D-03-0.157D-02 0.117D-02 Coeff-Com: 0.163D-02-0.343D-02 0.242D-02-0.720D-02 0.540D-01-0.208D+00 Coeff-Com: 0.533D+00-0.100D+01 0.163D+01 Coeff: -0.285D-04 0.958D-04-0.181D-03 0.482D-03-0.157D-02 0.117D-02 Coeff: 0.163D-02-0.343D-02 0.242D-02-0.720D-02 0.540D-01-0.208D+00 Coeff: 0.533D+00-0.100D+01 0.163D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.20D-08 MaxDP=6.27D-07 DE=-1.61D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.303728408969590 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.43D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.303728408969590 IErMin=16 ErrMin= 6.43D-09 ErrMax= 6.43D-09 EMaxC= 1.00D-01 BMatC= 4.11D-15 BMatP= 6.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.49D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.154D-06 0.694D-05-0.110D-03 0.533D-03-0.572D-03-0.217D-03 Coeff-Com: 0.759D-03-0.473D-03 0.168D-02-0.126D-01 0.463D-01-0.115D+00 Coeff-Com: 0.232D+00-0.544D+00 0.139D+01 Coeff: -0.154D-06 0.694D-05-0.110D-03 0.533D-03-0.572D-03-0.217D-03 Coeff: 0.759D-03-0.473D-03 0.168D-02-0.126D-01 0.463D-01-0.115D+00 Coeff: 0.232D+00-0.544D+00 0.139D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=7.79D-08 DE=-7.82D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.303728408969491 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.04D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.303728408969491 IErMin=16 ErrMin= 3.04D-09 ErrMax= 3.04D-09 EMaxC= 1.00D-01 BMatC= 4.16D-16 BMatP= 4.11D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.50D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.212D-05 0.229D-04-0.594D-04 0.692D-04-0.969D-04 0.165D-03 Coeff-Com: -0.131D-03 0.317D-03-0.232D-02 0.952D-02-0.253D-01 0.479D-01 Coeff-Com: -0.481D-01-0.276D+00 0.129D+01 Coeff: -0.212D-05 0.229D-04-0.594D-04 0.692D-04-0.969D-04 0.165D-03 Coeff: -0.131D-03 0.317D-03-0.232D-02 0.952D-02-0.253D-01 0.479D-01 Coeff: -0.481D-01-0.276D+00 0.129D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=3.45D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=4.71D-09 MaxDP=3.45D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.303728408969 A.U. after 18 cycles Convg = 0.4706D-08 -V/T = 1.0062 KE=-4.912621974482D+01 PE=-1.644904922402D+02 EE= 9.689701158072D+01 Leave Link 502 at Fri May 8 12:14:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:14:01 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.303728408969 ONIOM: gridpoint 2 method: high system: model energy: -230.505644117769 ONIOM: gridpoint 3 method: low system: real energy: 0.481998705912 ONIOM: extrapolated energy = -230.327373820827 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1140) and UGrDif(L=0.1760) is 88.43 degs Angle of Force (L=0.2575) and UGrDif(L=0.1760) is 34.77 degs Angle of Force (L=0.2575) and DerCp (L=0.1140) is 89.61 degs Conical Intersection: SCoef= 0.30532228 EDif= -0.02687558 (' Scaled Projected Gradient of iVec State. ') -0.0334387714 -0.0101660465 0.0063044492 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0056200889 -0.0028747282 0.0007339456 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0292027094 -0.0038626812 -0.0114177440 0.0462542069 -0.0096931835 -0.0447494005 0.0452015849 0.0025566086 0.0197663507 -0.0674701267 -0.0430950287 -0.0083778547 -0.0005777328 0.0024783994 0.0001254481 -0.0341526168 -0.0088994828 0.0379696931 -0.0034080224 0.0040869509 -0.0007115453 0.0040418646 0.0783709113 0.0030388234 0.0064715732 -0.0044545686 -0.0007813914 0.0022552421 -0.0044471509 -0.0019007743 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:14:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033438771 0.010166046 -0.006304449 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.005620089 0.002874728 -0.000733946 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.029202709 0.003862681 0.011417744 26 6 -0.046254207 0.009693183 0.044749401 27 6 -0.045201585 -0.002556609 -0.019766351 28 6 0.067470127 0.043095029 0.008377855 29 1 0.000577733 -0.002478399 -0.000125448 30 6 0.034152617 0.008899483 -0.037969693 31 1 0.003408022 -0.004086951 0.000711545 32 6 -0.004041865 -0.078370911 -0.003038823 33 1 -0.006471573 0.004454569 0.000781391 34 1 -0.002255242 0.004447151 0.001900774 ------------------------------------------------------------------- Cartesian Forces: Max 0.078370911 RMS 0.015478210 Leave Link 716 at Fri May 8 12:14:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068511559 RMS 0.008940253 Search for a local minimum. Step number 18 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- 0.00383 0.00464 0.00648 0.00710 0.00958 Eigenvalues --- 0.01249 0.01321 0.01571 0.01666 0.01952 Eigenvalues --- 0.02021 0.02146 0.02329 0.02775 0.02823 Eigenvalues --- 0.03127 0.03483 0.03556 0.03832 0.04139 Eigenvalues --- 0.04794 0.04809 0.04877 0.05003 0.05025 Eigenvalues --- 0.05382 0.05405 0.05942 0.06548 0.07096 Eigenvalues --- 0.07262 0.07342 0.07720 0.07848 0.08275 Eigenvalues --- 0.08465 0.08997 0.09076 0.09568 0.09645 Eigenvalues --- 0.10115 0.10895 0.11066 0.12086 0.12380 Eigenvalues --- 0.12697 0.12954 0.13135 0.15773 0.15953 Eigenvalues --- 0.15989 0.16104 0.16788 0.17598 0.18006 Eigenvalues --- 0.19683 0.20932 0.21577 0.23180 0.23692 Eigenvalues --- 0.27009 0.29146 0.29436 0.29760 0.30074 Eigenvalues --- 0.30183 0.30275 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.32881 0.33178 Eigenvalues --- 0.35574 0.36488 0.36494 0.36499 0.36606 Eigenvalues --- 0.39301 0.43734 0.45751 0.49140 0.90930 Eigenvalues --- 1.672251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 81.30 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.218 Iteration 1 RMS(Cart)= 0.03090529 RMS(Int)= 0.00038871 Iteration 2 RMS(Cart)= 0.00056353 RMS(Int)= 0.00013970 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12206 0.00000 0.00000 0.00002 0.00002 2.12209 R2 2.12156 0.00000 0.00000 -0.00002 -0.00002 2.12154 R3 2.90480 0.00093 0.00000 0.00507 0.00504 2.90984 R4 3.03253 -0.02764 0.00000 0.00881 0.00862 3.04114 R5 2.12002 0.00000 0.00000 0.00003 0.00003 2.12005 R6 2.12054 0.00000 0.00000 -0.00001 -0.00001 2.12053 R7 2.87123 -0.00511 0.00000 -0.00792 -0.00780 2.86343 R8 2.12119 0.00000 0.00000 -0.00006 -0.00006 2.12113 R9 2.12083 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.89845 -0.00679 0.00000 -0.00393 -0.00370 2.89475 R11 2.11872 0.00000 0.00000 0.00002 0.00002 2.11874 R12 2.12394 0.00000 0.00000 0.00006 0.00006 2.12399 R13 2.89696 -0.00581 0.00000 -0.00403 -0.00389 2.89307 R14 2.11849 0.00000 0.00000 -0.00001 -0.00001 2.11847 R15 2.12314 0.00000 0.00000 -0.00005 -0.00005 2.12309 R16 2.89994 -0.00697 0.00000 -0.00436 -0.00413 2.89582 R17 2.12199 0.00000 0.00000 0.00005 0.00005 2.12204 R18 2.12069 0.00000 0.00000 0.00000 0.00000 2.12068 R19 2.86708 -0.00561 0.00000 -0.01009 -0.00995 2.85713 R20 2.12064 0.00000 0.00000 0.00001 0.00001 2.12065 R21 2.11970 0.00000 0.00000 -0.00001 -0.00001 2.11968 R22 2.84475 -0.00032 0.00000 -0.00746 -0.00744 2.83732 R23 2.12160 0.00000 0.00000 -0.00004 -0.00004 2.12156 R24 2.12198 0.00000 0.00000 0.00003 0.00003 2.12201 R25 2.83126 0.00177 0.00000 0.00316 0.00295 2.83421 R26 2.67744 -0.02916 0.00000 -0.01683 -0.01685 2.66059 R27 2.70224 -0.03274 0.00000 -0.01671 -0.01689 2.68535 R28 3.07469 -0.06851 0.00000 -0.02123 -0.02126 3.05343 R29 2.02396 0.00087 0.00000 0.00045 0.00045 2.02440 R30 2.96565 -0.05201 0.00000 -0.02953 -0.02969 2.93596 R31 2.02415 0.00138 0.00000 0.00090 0.00090 2.02505 R32 2.95256 -0.05691 0.00000 -0.02580 -0.02580 2.92676 R33 2.02876 0.00006 0.00000 0.00004 0.00004 2.02880 R34 2.84585 -0.03628 0.00000 -0.01840 -0.01846 2.82739 R35 2.03133 0.00019 0.00000 0.00037 0.00037 2.03170 A1 1.84325 0.00184 0.00000 -0.00992 -0.00992 1.83333 A2 1.93404 -0.00363 0.00000 -0.00083 -0.00088 1.93316 A3 2.08988 -0.00070 0.00000 0.00420 0.00404 2.09392 A4 1.97845 -0.00297 0.00000 0.00315 0.00320 1.98165 A5 2.13905 -0.00391 0.00000 0.00092 0.00108 2.14013 A6 1.44278 0.00982 0.00000 0.00669 0.00662 1.44940 A7 1.84406 -0.00012 0.00000 -0.00753 -0.00746 1.83659 A8 1.93534 0.00200 0.00000 0.00564 0.00542 1.94076 A9 1.96074 -0.00305 0.00000 -0.00063 -0.00043 1.96031 A10 1.87616 -0.00046 0.00000 -0.00007 -0.00002 1.87614 A11 1.88044 0.00200 0.00000 -0.00233 -0.00255 1.87790 A12 1.96038 -0.00024 0.00000 0.00390 0.00396 1.96434 A13 1.89085 0.00091 0.00000 -0.00113 -0.00118 1.88967 A14 1.90318 0.00309 0.00000 0.00610 0.00612 1.90930 A15 1.97756 -0.00674 0.00000 -0.01317 -0.01321 1.96435 A16 1.87280 -0.00100 0.00000 0.00376 0.00376 1.87655 A17 1.88674 0.00103 0.00000 -0.00302 -0.00296 1.88378 A18 1.92941 0.00290 0.00000 0.00804 0.00795 1.93735 A19 1.85568 0.00247 0.00000 -0.00825 -0.00846 1.84722 A20 1.92839 0.00045 0.00000 0.00415 0.00403 1.93242 A21 2.03590 -0.00474 0.00000 0.00792 0.00841 2.04431 A22 1.85636 -0.00071 0.00000 -0.00049 -0.00040 1.85596 A23 1.86668 0.00229 0.00000 -0.00432 -0.00446 1.86222 A24 1.91070 0.00067 0.00000 -0.00032 -0.00052 1.91017 A25 1.83160 0.00199 0.00000 -0.01169 -0.01153 1.82007 A26 1.91580 0.00087 0.00000 0.00071 0.00054 1.91634 A27 2.09759 -0.00447 0.00000 0.02049 0.02021 2.11781 A28 1.84252 -0.00065 0.00000 -0.00449 -0.00452 1.83800 A29 1.82863 0.00230 0.00000 -0.01382 -0.01374 1.81489 A30 1.92626 0.00054 0.00000 0.00372 0.00365 1.92990 A31 1.88772 0.00047 0.00000 -0.00443 -0.00449 1.88322 A32 1.87821 0.00221 0.00000 -0.00036 -0.00054 1.87767 A33 2.09175 -0.00444 0.00000 0.00952 0.00993 2.10167 A34 1.85268 -0.00061 0.00000 -0.00014 -0.00009 1.85259 A35 1.88785 0.00063 0.00000 -0.00175 -0.00186 1.88599 A36 1.85225 0.00210 0.00000 -0.00368 -0.00382 1.84843 A37 1.95536 0.00024 0.00000 0.00598 0.00595 1.96131 A38 1.91844 0.00299 0.00000 0.00422 0.00401 1.92244 A39 1.85790 -0.00564 0.00000 -0.02538 -0.02510 1.83279 A40 1.89484 -0.00094 0.00000 0.00499 0.00499 1.89983 A41 1.94179 0.00294 0.00000 0.01048 0.01032 1.95211 A42 1.89463 0.00045 0.00000 -0.00078 -0.00084 1.89379 A43 1.91628 -0.00281 0.00000 0.00084 0.00086 1.91714 A44 1.99886 -0.00142 0.00000 0.00868 0.00866 2.00753 A45 1.69458 0.00756 0.00000 -0.01437 -0.01431 1.68026 A46 1.87406 0.00123 0.00000 -0.00490 -0.00492 1.86914 A47 1.96769 -0.00044 0.00000 0.00762 0.00758 1.97527 A48 2.00951 -0.00398 0.00000 0.00239 0.00243 2.01194 A49 2.15671 0.00284 0.00000 0.00153 0.00138 2.15810 A50 2.12343 0.00157 0.00000 -0.00286 -0.00316 2.12027 A51 2.00181 -0.00448 0.00000 -0.00017 -0.00017 2.00164 A52 2.01599 0.00075 0.00000 0.00137 0.00142 2.01741 A53 2.18561 -0.00074 0.00000 0.00276 0.00273 2.18834 A54 2.08146 -0.00001 0.00000 -0.00409 -0.00412 2.07734 A55 2.04178 -0.00329 0.00000 0.00173 0.00176 2.04354 A56 2.18036 -0.00123 0.00000 -0.00120 -0.00124 2.17912 A57 2.05806 0.00475 0.00000 0.00024 0.00020 2.05827 A58 2.08788 0.01045 0.00000 0.00522 0.00480 2.09268 A59 2.02364 0.00194 0.00000 -0.00176 -0.00239 2.02125 A60 2.16506 -0.01215 0.00000 -0.01006 -0.01064 2.15441 A61 2.13180 0.00368 0.00000 0.00691 0.00664 2.13844 A62 2.03887 0.00092 0.00000 -0.00229 -0.00255 2.03632 A63 2.11115 -0.00451 0.00000 -0.00675 -0.00703 2.10412 A64 1.91357 0.00641 0.00000 0.00924 0.00915 1.92273 A65 2.00374 0.00173 0.00000 0.00954 0.00923 2.01297 A66 1.45471 -0.00190 0.00000 0.00719 0.00727 1.46198 D1 -2.56730 0.00073 0.00000 0.01101 0.01105 -2.55625 D2 -0.53964 0.00111 0.00000 0.00951 0.00951 -0.53014 D3 1.67009 0.00000 0.00000 0.01870 0.01881 1.68891 D4 -0.49844 -0.00144 0.00000 -0.00014 -0.00011 -0.49855 D5 1.52922 -0.00105 0.00000 -0.00164 -0.00165 1.52757 D6 -2.54423 -0.00216 0.00000 0.00755 0.00766 -2.53657 D7 1.63739 -0.00186 0.00000 0.00412 0.00436 1.64175 D8 -2.61813 -0.00147 0.00000 0.00262 0.00282 -2.61532 D9 -0.40840 -0.00259 0.00000 0.01182 0.01213 -0.39628 D10 2.17993 -0.00127 0.00000 0.00631 0.00636 2.18630 D11 0.57968 -0.00273 0.00000 -0.00995 -0.01004 0.56963 D12 -0.21288 0.00221 0.00000 0.01755 0.01761 -0.19526 D13 -1.81314 0.00075 0.00000 0.00129 0.00121 -1.81193 D14 -2.18655 0.00000 0.00000 0.00939 0.00939 -2.17716 D15 2.49637 -0.00146 0.00000 -0.00687 -0.00701 2.48936 D16 -0.82492 0.00016 0.00000 -0.03801 -0.03793 -0.86285 D17 -2.85790 -0.00083 0.00000 -0.04516 -0.04508 -2.90298 D18 1.26855 -0.00217 0.00000 -0.05090 -0.05062 1.21793 D19 -2.84891 0.00078 0.00000 -0.02708 -0.02709 -2.87600 D20 1.40130 -0.00022 0.00000 -0.03423 -0.03424 1.36706 D21 -0.75544 -0.00156 0.00000 -0.03997 -0.03978 -0.79522 D22 1.37127 0.00021 0.00000 -0.02778 -0.02774 1.34353 D23 -0.66170 -0.00078 0.00000 -0.03494 -0.03490 -0.69660 D24 -2.81844 -0.00212 0.00000 -0.04067 -0.04044 -2.85888 D25 1.66809 0.00171 0.00000 0.02394 0.02381 1.69190 D26 -0.33922 0.00096 0.00000 0.02698 0.02694 -0.31227 D27 -2.53577 0.00354 0.00000 0.01721 0.01700 -2.51876 D28 -2.51929 -0.00067 0.00000 0.01218 0.01221 -2.50708 D29 1.75660 -0.00141 0.00000 0.01522 0.01534 1.77193 D30 -0.43996 0.00116 0.00000 0.00545 0.00540 -0.43456 D31 -0.47421 0.00035 0.00000 0.01943 0.01946 -0.45475 D32 -2.48151 -0.00039 0.00000 0.02247 0.02258 -2.45892 D33 1.60513 0.00218 0.00000 0.01270 0.01265 1.61777 D34 -1.06471 -0.00207 0.00000 0.06377 0.06385 -1.00086 D35 0.90790 -0.00143 0.00000 0.05303 0.05314 0.96105 D36 -3.11410 -0.00396 0.00000 0.07873 0.07900 -3.03509 D37 1.00868 -0.00016 0.00000 0.05494 0.05493 1.06361 D38 2.98129 0.00048 0.00000 0.04420 0.04422 3.02551 D39 -1.04071 -0.00205 0.00000 0.06990 0.07008 -0.97063 D40 3.01310 0.00055 0.00000 0.05192 0.05184 3.06494 D41 -1.29747 0.00119 0.00000 0.04118 0.04113 -1.25634 D42 0.96372 -0.00134 0.00000 0.06688 0.06699 1.03070 D43 -0.58634 0.00114 0.00000 -0.03271 -0.03278 -0.61913 D44 1.40830 0.00177 0.00000 -0.03524 -0.03538 1.37293 D45 -2.75938 0.00335 0.00000 -0.03372 -0.03389 -2.79326 D46 -2.63725 -0.00059 0.00000 -0.01882 -0.01872 -2.65596 D47 -0.64260 0.00004 0.00000 -0.02135 -0.02131 -0.66391 D48 1.47290 0.00161 0.00000 -0.01982 -0.01982 1.45308 D49 1.67019 -0.00127 0.00000 -0.00814 -0.00804 1.66216 D50 -2.61835 -0.00064 0.00000 -0.01067 -0.01063 -2.62898 D51 -0.50284 0.00093 0.00000 -0.00915 -0.00914 -0.51198 D52 -2.64875 -0.00248 0.00000 -0.02895 -0.02882 -2.67757 D53 -0.54044 -0.00145 0.00000 -0.01576 -0.01567 -0.55611 D54 1.50823 -0.00253 0.00000 -0.02872 -0.02853 1.47969 D55 1.46147 -0.00020 0.00000 -0.02867 -0.02868 1.43278 D56 -2.71341 0.00083 0.00000 -0.01548 -0.01553 -2.72895 D57 -0.66475 -0.00024 0.00000 -0.02845 -0.02840 -0.69314 D58 -0.52043 -0.00080 0.00000 -0.02593 -0.02589 -0.54633 D59 1.58787 0.00023 0.00000 -0.01274 -0.01274 1.57513 D60 -2.64665 -0.00085 0.00000 -0.02571 -0.02560 -2.67225 D61 1.53790 -0.00065 0.00000 0.01124 0.01120 1.54911 D62 -2.63570 -0.00213 0.00000 0.01151 0.01147 -2.62423 D63 -0.50952 -0.00279 0.00000 0.00924 0.00919 -0.50032 D64 -0.59690 0.00096 0.00000 0.01408 0.01410 -0.58280 D65 1.51268 -0.00052 0.00000 0.01435 0.01437 1.52704 D66 -2.64432 -0.00118 0.00000 0.01208 0.01209 -2.63223 D67 -2.68088 0.00005 0.00000 0.00209 0.00216 -2.67872 D68 -0.57130 -0.00144 0.00000 0.00236 0.00243 -0.56888 D69 1.55488 -0.00209 0.00000 0.00009 0.00015 1.55503 D70 1.67312 -0.00004 0.00000 0.01499 0.01497 1.68809 D71 -1.52473 -0.00202 0.00000 -0.01901 -0.01902 -1.54374 D72 -0.33352 -0.00064 0.00000 0.01898 0.01899 -0.31454 D73 2.75182 -0.00263 0.00000 -0.01502 -0.01500 2.73682 D74 -2.49189 0.00130 0.00000 0.01733 0.01734 -2.47455 D75 0.59345 -0.00069 0.00000 -0.01667 -0.01665 0.57680 D76 3.09465 0.00034 0.00000 -0.03002 -0.03007 3.06458 D77 -0.02957 0.00065 0.00000 -0.03255 -0.03257 -0.06214 D78 0.00575 0.00204 0.00000 0.00191 0.00191 0.00766 D79 -3.11847 0.00236 0.00000 -0.00062 -0.00058 -3.11906 D80 -3.11731 0.00347 0.00000 0.03002 0.02992 -3.08739 D81 0.10923 0.00011 0.00000 0.01896 0.01894 0.12817 D82 -0.02730 0.00185 0.00000 -0.00110 -0.00115 -0.02845 D83 -3.08395 -0.00151 0.00000 -0.01216 -0.01213 -3.09608 D84 0.76662 0.00044 0.00000 -0.00932 -0.00933 0.75728 D85 -2.25662 -0.00079 0.00000 0.05018 0.05030 -2.20633 D86 -2.39124 0.00013 0.00000 -0.00689 -0.00694 -2.39818 D87 0.86871 -0.00110 0.00000 0.05262 0.05269 0.92140 D88 -0.77076 -0.00070 0.00000 0.00885 0.00889 -0.76187 D89 2.31526 0.00114 0.00000 -0.03480 -0.03470 2.28055 D90 2.29202 0.00215 0.00000 0.01904 0.01901 2.31104 D91 -0.90514 0.00398 0.00000 -0.02462 -0.02458 -0.92973 D92 3.09904 -0.00082 0.00000 0.00153 0.00153 3.10056 D93 -1.19433 0.00057 0.00000 0.01439 0.01423 -1.18010 D94 -0.17106 0.00170 0.00000 -0.06236 -0.06215 -0.23321 D95 1.81876 0.00309 0.00000 -0.04951 -0.04945 1.76931 D96 3.10950 0.00361 0.00000 0.00179 0.00208 3.11158 D97 1.21416 -0.00265 0.00000 -0.01193 -0.01173 1.20243 D98 0.02575 0.00151 0.00000 0.04706 0.04716 0.07291 D99 -1.86959 -0.00475 0.00000 0.03334 0.03335 -1.83624 Item Value Threshold Converged? Maximum Force 0.068512 0.000450 NO RMS Force 0.008940 0.000300 NO Maximum Displacement 0.157405 0.001800 NO RMS Displacement 0.030803 0.001200 NO Predicted change in Energy=-5.115182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:14:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061583 0.307535 0.819437 2 1 0 -3.373422 0.307863 1.898231 3 1 0 -3.754717 -0.418076 0.316011 4 6 0 -3.127137 1.729330 0.231858 5 1 0 -3.424571 1.591380 -0.841046 6 1 0 -3.928944 2.337127 0.728724 7 6 0 -1.779246 2.421388 0.248176 8 1 0 -1.342502 2.316958 1.276888 9 1 0 -1.920484 3.517122 0.050762 10 6 0 -0.791313 1.806880 -0.748264 11 1 0 -0.842784 2.449173 -1.665802 12 1 0 -1.128160 0.781193 -1.061004 13 6 0 0.680455 1.754489 -0.329998 14 1 0 0.945803 2.822768 -0.117590 15 1 0 0.777392 1.223232 0.655192 16 6 0 1.769343 1.288731 -1.302439 17 1 0 1.335606 0.473718 -1.941663 18 1 0 1.993174 2.142841 -1.995093 19 6 0 3.107790 0.814777 -0.782969 20 1 0 3.931675 0.958613 -1.531202 21 1 0 3.373249 1.363785 0.158468 22 6 0 2.903888 -0.634571 -0.448088 23 1 0 3.116410 -1.267779 -1.350471 24 1 0 3.545759 -1.023969 0.386967 25 6 0 1.441285 -0.526057 -0.134372 26 6 0 0.421113 -0.825325 -1.057374 27 6 0 0.984281 -0.209808 1.173470 28 6 0 -1.086329 -0.748321 -0.480735 29 1 0 0.572602 -1.104750 -2.080401 30 6 0 -0.552418 -0.196384 1.401892 31 1 0 1.615543 0.080779 1.989202 32 6 0 -1.504305 0.430554 0.432639 33 1 0 -1.688524 -1.624802 -0.628206 34 1 0 -0.918952 -0.744878 2.250838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122960 0.000000 3 H 1.122668 1.782075 0.000000 4 C 1.539821 2.204092 2.238815 0.000000 5 H 2.130076 3.025503 2.342155 1.121883 0.000000 6 H 2.209024 2.407128 2.791385 1.122135 1.809616 7 C 2.537539 3.119466 3.459717 1.515263 2.140658 8 H 2.683707 2.923554 3.771270 2.149957 3.057306 9 H 3.492050 3.977878 4.349776 2.164487 2.601169 10 C 3.140039 3.989771 3.855499 2.534310 2.643690 11 H 3.960568 4.867409 4.541811 3.055742 2.842825 12 H 2.738346 3.744639 3.198940 2.562493 2.445054 13 C 4.173455 4.846819 4.980774 3.848906 4.139929 14 H 4.823231 5.389248 5.725903 4.231615 4.597812 15 H 3.950089 4.428578 4.832074 3.959885 4.475573 16 C 5.366838 6.136320 6.003983 5.150118 5.223143 17 H 5.194859 6.078424 5.639483 5.120238 5.011967 18 H 6.069637 6.879351 6.703562 5.598918 5.566677 19 C 6.394229 7.032205 7.058448 6.382836 6.578619 20 H 7.406420 8.096229 8.024218 7.316366 7.415596 21 H 6.554358 7.046937 7.348996 6.511070 6.874678 22 C 6.170982 6.767423 6.705798 6.513341 6.720020 23 H 6.734813 7.426616 7.121203 7.104105 7.156726 24 H 6.754028 7.206439 7.325918 7.220267 7.545433 25 C 4.677654 5.292287 5.216602 5.107972 5.353456 26 C 4.115211 4.941478 4.414701 4.558340 4.547147 27 C 4.094142 4.447790 4.820447 4.642268 5.171124 28 C 2.589769 3.464938 2.804310 3.288076 3.327371 29 H 4.859106 5.778935 4.993996 5.202559 4.978203 30 C 2.624709 2.908381 3.388658 3.421481 4.059081 31 H 4.826518 4.994959 5.646956 5.319680 5.974527 32 C 1.609304 2.378363 2.407930 2.088233 2.580157 33 H 2.777568 3.599577 2.572330 3.749603 3.661009 34 H 2.783405 2.693885 3.448465 3.882533 4.614756 6 7 8 9 10 6 H 0.000000 7 C 2.204366 0.000000 8 H 2.643969 1.122452 0.000000 9 H 2.426094 1.122298 1.810481 0.000000 10 C 3.508188 1.531837 2.159914 2.199636 0.000000 11 H 3.907773 2.130973 2.987745 2.290970 1.121189 12 H 3.669939 2.197296 2.805398 3.057632 1.123969 13 C 4.765177 2.613267 2.644014 3.164923 1.530945 14 H 4.971444 2.778629 2.727041 2.953993 2.108874 15 H 4.836917 2.852654 2.465095 3.592465 2.184300 16 C 6.139644 4.034824 4.170582 4.517931 2.670683 17 H 6.190214 4.276811 4.574808 4.882027 2.779444 18 H 6.521380 4.397839 4.675778 4.625028 3.069335 19 C 7.356520 5.246673 5.128807 5.768996 4.023491 20 H 8.294389 6.157963 6.127594 6.579996 4.862012 21 H 7.388817 5.260682 4.939404 5.715950 4.285099 22 C 7.543438 5.635193 5.451504 6.384353 4.439065 23 H 8.182628 6.335066 6.295653 7.087244 5.008640 24 H 8.202740 6.343928 5.987391 7.114377 5.302136 25 C 6.146716 4.382419 4.221832 5.261470 3.286937 26 C 5.666943 4.133665 4.293374 5.056470 2.914452 27 C 5.551977 3.926377 3.436446 4.856763 3.303457 28 C 4.366147 3.325432 3.542711 4.378619 2.586051 29 H 6.324683 4.836022 5.162083 5.667366 3.480294 30 C 4.274665 3.112699 2.637565 4.181780 2.948442 31 H 6.117291 4.475959 3.775966 5.298065 4.033126 32 C 3.098638 2.018177 2.073031 3.137823 1.948631 33 H 4.749486 4.141006 4.391650 5.191742 3.549063 34 H 4.568986 3.843956 3.240805 4.899800 3.939844 11 12 13 14 15 11 H 0.000000 12 H 1.797047 0.000000 13 C 2.141779 2.180084 0.000000 14 H 2.394907 3.059311 1.121047 0.000000 15 H 3.084625 2.602279 1.123490 1.784396 0.000000 16 C 2.881296 2.951510 1.532400 2.106028 2.195581 17 H 2.953626 2.634434 2.160338 2.999537 2.759897 18 H 2.871398 3.531194 2.155595 2.254840 3.057420 19 C 4.365510 4.245198 2.642006 3.024722 2.768736 20 H 5.003533 5.084731 3.556226 3.793258 3.847057 21 H 4.720272 4.699916 2.764487 2.845582 2.646690 22 C 5.002984 4.317112 3.265763 3.987043 3.031607 23 H 5.439704 4.722123 4.013644 4.792087 3.962174 24 H 5.961199 5.215433 4.055100 4.670303 3.575712 25 C 4.051450 3.028134 2.412058 3.385323 2.030808 26 C 3.562297 2.231851 2.692912 3.803561 2.693771 27 C 4.297652 3.230691 2.492226 3.296185 1.537862 28 C 3.418723 1.636421 3.067297 4.124817 2.941225 29 H 3.847802 2.736520 3.354220 4.406507 3.597904 30 C 4.061285 2.711641 2.885364 3.697130 2.083570 31 H 5.001172 4.162000 3.009051 3.522162 1.946094 32 C 2.985948 1.579685 2.666007 3.468208 2.425697 33 H 4.288258 2.508014 4.137705 5.194352 3.979843 34 H 5.054486 3.652528 3.932640 4.670638 3.049119 16 17 18 19 20 16 C 0.000000 17 H 1.122934 0.000000 18 H 1.122218 1.794776 0.000000 19 C 1.511926 2.144651 2.115506 0.000000 20 H 2.199316 2.672672 2.318486 1.122198 0.000000 21 H 2.170806 3.058555 2.673829 1.121687 1.825100 22 C 2.390857 2.432813 3.307059 1.501443 2.183510 23 H 2.890093 2.559996 3.648222 2.158511 2.377844 24 H 3.370212 3.542649 4.255986 2.222961 2.785487 25 C 2.182993 2.068096 3.299982 2.235118 3.218295 26 C 2.519329 1.818180 3.487220 3.159663 3.966232 27 C 2.998678 3.208534 4.073403 3.063775 4.167444 28 C 3.602728 3.081146 4.487253 4.486119 5.403469 29 H 2.786785 1.758689 3.545723 3.434399 3.980259 30 C 3.861289 3.897824 4.846805 4.381003 5.481254 31 H 3.509659 3.960362 4.502145 3.232722 4.304452 32 C 3.803122 3.701928 4.588918 4.785055 5.803912 33 H 4.571665 3.908238 5.442281 5.383320 6.251086 34 H 4.897783 4.913764 5.903163 5.277420 6.382342 21 22 23 24 25 21 H 0.000000 22 C 2.140476 0.000000 23 H 3.044337 1.122681 0.000000 24 H 2.404858 1.122919 1.806232 0.000000 25 C 2.718408 1.499800 2.198883 2.224527 0.000000 26 C 3.871122 2.563550 2.747052 3.448042 1.407922 27 C 3.035390 2.548483 3.469229 2.800467 1.421027 28 C 4.975683 3.991972 4.323112 4.720713 2.560899 29 H 4.353140 2.884512 2.651478 3.864466 2.208286 30 C 4.403532 3.944678 4.709956 4.302327 2.538434 31 H 2.843804 2.848147 3.901874 2.741050 2.215442 32 C 4.973593 4.619777 5.235917 5.255556 3.148509 33 H 5.930604 4.701409 4.872014 5.365566 3.353628 34 H 5.219911 4.680863 5.433875 4.846189 3.362712 26 27 28 29 30 26 C 0.000000 27 C 2.381739 0.000000 28 C 1.615804 2.704407 0.000000 29 H 1.071267 3.399717 2.331958 0.000000 30 C 2.718698 1.553641 2.033219 3.770566 0.000000 31 H 3.395484 1.071612 3.753413 4.365189 2.263141 32 C 2.739454 2.674314 1.548775 3.603620 1.496193 33 H 2.296501 3.520246 1.073595 2.737155 2.729911 34 H 3.570226 2.251515 2.736698 4.594984 1.075129 31 32 33 34 31 H 0.000000 32 C 3.504095 0.000000 33 H 4.547163 2.320306 0.000000 34 H 2.678400 2.242794 3.107314 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): 1.5519768 0.5656881 0.4939855 Leave Link 202 at Fri May 8 12:14:04 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 12:14:04 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= 454.654677019 ECS= 5.566333363 EG= 0.721159747 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 460.942170129 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 536.9501993725 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:14:04 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 12:14:04 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 12:14:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 12:14:04 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= 0.525015327534106 DIIS: error= 3.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.525015327534106 IErMin= 1 ErrMin= 3.81D-03 ErrMax= 3.81D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.81D-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=8.08D-04 MaxDP=8.44D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.521405474678431 Delta-E= -0.003609852856 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.521405474678431 IErMin= 2 ErrMin= 1.57D-03 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: -0.472D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.465D+00 0.146D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=5.65D-04 MaxDP=5.55D-03 DE=-3.61D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.520531202700795 Delta-E= -0.000874271978 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.520531202700795 IErMin= 3 ErrMin= 4.01D-04 ErrMax= 4.01D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: 0.208D+00-0.809D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.207D+00-0.806D+00 0.160D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=2.90D-03 DE=-8.74D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.520405667776231 Delta-E= -0.000125534925 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.520405667776231 IErMin= 4 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 1.15D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.116D+00 0.489D+00-0.124D+01 0.187D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.116D+00 0.488D+00-0.124D+01 0.187D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=2.01D-03 DE=-1.26D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.520369784639684 Delta-E= -0.000035883137 Rises=F Damp=F DIIS: error= 9.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.520369784639684 IErMin= 5 ErrMin= 9.49D-05 ErrMax= 9.49D-05 EMaxC= 1.00D-01 BMatC= 5.65D-07 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01-0.646D-01 0.242D+00-0.908D+00 0.172D+01 Coeff: 0.134D-01-0.646D-01 0.242D+00-0.908D+00 0.172D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.38D-03 DE=-3.59D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.520358711050790 Delta-E= -0.000011073589 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.520358711050790 IErMin= 6 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-01-0.940D-01 0.207D+00-0.175D+00-0.469D+00 0.151D+01 Coeff: 0.234D-01-0.940D-01 0.207D+00-0.175D+00-0.469D+00 0.151D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.49D-05 MaxDP=7.30D-04 DE=-1.11D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.520356217350468 Delta-E= -0.000002493700 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.520356217350468 IErMin= 7 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-02 0.182D-01-0.482D-01 0.104D+00-0.800D-01-0.400D+00 Coeff-Com: 0.141D+01 Coeff: -0.425D-02 0.182D-01-0.482D-01 0.104D+00-0.800D-01-0.400D+00 Coeff: 0.141D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=3.02D-04 DE=-2.49D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.520355646343546 Delta-E= -0.000000571007 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.520355646343546 IErMin= 8 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 2.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.733D-02 0.171D-01-0.274D-01 0.238D-01 0.702D-01 Coeff-Com: -0.596D+00 0.152D+01 Coeff: 0.181D-02-0.733D-02 0.171D-01-0.274D-01 0.238D-01 0.702D-01 Coeff: -0.596D+00 0.152D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=2.29D-04 DE=-5.71D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.520355356967116 Delta-E= -0.000000289376 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.520355356967116 IErMin= 9 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 8.29D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-03-0.191D-02 0.394D-02-0.290D-02-0.117D-01 0.566D-01 Coeff-Com: -0.817D-01-0.499D+00 0.154D+01 Coeff: 0.485D-03-0.191D-02 0.394D-02-0.290D-02-0.117D-01 0.566D-01 Coeff: -0.817D-01-0.499D+00 0.154D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=2.10D-04 DE=-2.89D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.520355119816031 Delta-E= -0.000000237151 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.520355119816031 IErMin=10 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 6.65D-09 BMatP= 8.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-04-0.242D-03 0.357D-03 0.290D-03-0.990D-02 0.439D-01 Coeff-Com: -0.553D-01-0.104D+00-0.661D+00 0.179D+01 Coeff: 0.567D-04-0.242D-03 0.357D-03 0.290D-03-0.990D-02 0.439D-01 Coeff: -0.553D-01-0.104D+00-0.661D+00 0.179D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.71D-04 DE=-2.37D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.520354861939723 Delta-E= -0.000000257876 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.520354861939723 IErMin=11 ErrMin= 9.98D-06 ErrMax= 9.98D-06 EMaxC= 1.00D-01 BMatC= 5.43D-09 BMatP= 6.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-04-0.969D-04 0.342D-04 0.920D-03-0.935D-02 0.451D-01 Coeff-Com: -0.102D+00 0.117D+00-0.382D+00-0.333D-01 0.136D+01 Coeff: 0.289D-04-0.969D-04 0.342D-04 0.920D-03-0.935D-02 0.451D-01 Coeff: -0.102D+00 0.117D+00-0.382D+00-0.333D-01 0.136D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.37D-04 DE=-2.58D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.520354676322199 Delta-E= -0.000000185618 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.520354676322199 IErMin=12 ErrMin= 8.21D-06 ErrMax= 8.21D-06 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 5.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.855D-03 0.176D-02-0.692D-03-0.879D-02 0.398D-01 Coeff-Com: -0.732D-01 0.869D-01-0.110D+00-0.605D+00-0.927D-02 0.168D+01 Coeff: 0.219D-03-0.855D-03 0.176D-02-0.692D-03-0.879D-02 0.398D-01 Coeff: -0.732D-01 0.869D-01-0.110D+00-0.605D+00-0.927D-02 0.168D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=4.00D-04 DE=-1.86D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.520354448164312 Delta-E= -0.000000228158 Rises=F Damp=F DIIS: error= 5.33D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.520354448164312 IErMin=13 ErrMin= 5.33D-06 ErrMax= 5.33D-06 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 3.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.890D-03 0.179D-02-0.504D-03-0.110D-01 0.452D-01 Coeff-Com: -0.950D-01 0.990D-01-0.704D-01-0.200D+00-0.401D+00 0.114D+01 Coeff-Com: 0.490D+00 Coeff: 0.232D-03-0.890D-03 0.179D-02-0.504D-03-0.110D-01 0.452D-01 Coeff: -0.950D-01 0.990D-01-0.704D-01-0.200D+00-0.401D+00 0.114D+01 Coeff: 0.490D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=5.92D-05 DE=-2.28D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.520354414545977 Delta-E= -0.000000033618 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.520354414545977 IErMin=14 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03 0.264D-02-0.628D-02 0.990D-02-0.816D-02-0.343D-02 Coeff-Com: 0.530D-01-0.792D-01-0.395D-01-0.363D-01-0.450D-01-0.820D+00 Coeff-Com: 0.109D+00 0.186D+01 Coeff: -0.635D-03 0.264D-02-0.628D-02 0.990D-02-0.816D-02-0.343D-02 Coeff: 0.530D-01-0.792D-01-0.395D-01-0.363D-01-0.450D-01-0.820D+00 Coeff: 0.109D+00 0.186D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=5.28D-04 DE=-3.36D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.520354281917321 Delta-E= -0.000000132629 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.520354281917321 IErMin=15 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-03 0.259D-02-0.629D-02 0.105D-01-0.106D-01 0.205D-02 Coeff-Com: 0.423D-01-0.709D-01-0.234D-01-0.414D-01-0.246D-01-0.714D+00 Coeff-Com: -0.560D-01 0.174D+01 0.151D+00 Coeff: -0.616D-03 0.259D-02-0.629D-02 0.105D-01-0.106D-01 0.205D-02 Coeff: 0.423D-01-0.709D-01-0.234D-01-0.414D-01-0.246D-01-0.714D+00 Coeff: -0.560D-01 0.174D+01 0.151D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.62D-05 DE=-1.33D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.520354272115924 Delta-E= -0.000000009801 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.520354272115924 IErMin=16 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.124D-02 0.267D-02-0.251D-02-0.357D-02 0.107D-01 Coeff-Com: -0.476D-01 0.107D+00 0.123D-01 0.333D-01-0.365D-01 0.356D+00 Coeff-Com: 0.535D-02-0.120D+01-0.220D-01 0.179D+01 Coeff: 0.300D-03-0.124D-02 0.267D-02-0.251D-02-0.357D-02 0.107D-01 Coeff: -0.476D-01 0.107D+00 0.123D-01 0.333D-01-0.365D-01 0.356D+00 Coeff: 0.535D-02-0.120D+01-0.220D-01 0.179D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=1.49D-04 DE=-9.80D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.520354264118737 Delta-E= -0.000000007997 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.520354264118737 IErMin=17 ErrMin= 6.32D-07 ErrMax= 6.32D-07 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.966D-03 0.209D-02-0.196D-02-0.270D-02 0.872D-02 Coeff-Com: -0.382D-01 0.826D-01 0.147D-01 0.210D-01-0.226D-01 0.282D+00 Coeff-Com: 0.786D-02-0.940D+00-0.797D-01 0.136D+01 0.307D+00 Coeff: 0.232D-03-0.966D-03 0.209D-02-0.196D-02-0.270D-02 0.872D-02 Coeff: -0.382D-01 0.826D-01 0.147D-01 0.210D-01-0.226D-01 0.282D+00 Coeff: 0.786D-02-0.940D+00-0.797D-01 0.136D+01 0.307D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=3.58D-06 DE=-8.00D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.520354263544846 Delta-E= -0.000000000574 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.520354263544846 IErMin=18 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 7.11D-12 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-04 0.262D-03-0.493D-03-0.219D-04 0.262D-02-0.611D-02 Coeff-Com: 0.177D-01-0.397D-01 0.879D-02-0.292D-02 0.280D-02-0.103D+00 Coeff-Com: -0.810D-02 0.362D+00 0.392D-01-0.703D+00-0.874D-01 0.152D+01 Coeff: -0.634D-04 0.262D-03-0.493D-03-0.219D-04 0.262D-02-0.611D-02 Coeff: 0.177D-01-0.397D-01 0.879D-02-0.292D-02 0.280D-02-0.103D+00 Coeff: -0.810D-02 0.362D+00 0.392D-01-0.703D+00-0.874D-01 0.152D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=9.62D-06 DE=-5.74D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.520354263434570 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.520354263434570 IErMin=19 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 7.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-04 0.212D-03-0.499D-03 0.650D-03 0.362D-04-0.802D-03 Coeff-Com: 0.441D-02-0.978D-02-0.385D-02-0.778D-03 0.205D-02-0.409D-01 Coeff-Com: -0.107D-02 0.140D+00 0.647D-02-0.225D+00-0.352D-01 0.201D+00 Coeff-Com: 0.964D+00 Coeff: -0.500D-04 0.212D-03-0.499D-03 0.650D-03 0.362D-04-0.802D-03 Coeff: 0.441D-02-0.978D-02-0.385D-02-0.778D-03 0.205D-02-0.409D-01 Coeff: -0.107D-02 0.140D+00 0.647D-02-0.225D+00-0.352D-01 0.201D+00 Coeff: 0.964D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=1.31D-06 DE=-1.10D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.520354263424338 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.520354263424338 IErMin=20 ErrMin= 5.47D-08 ErrMax= 5.47D-08 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 1.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.460D-04 0.978D-04-0.475D-04-0.317D-03 0.809D-03 Coeff-Com: -0.233D-02 0.427D-02-0.208D-03 0.396D-03-0.169D-03 0.112D-01 Coeff-Com: 0.602D-03-0.404D-01-0.367D-02 0.789D-01 0.147D-01-0.168D+00 Coeff-Com: -0.372D+00 0.148D+01 Coeff: 0.108D-04-0.460D-04 0.978D-04-0.475D-04-0.317D-03 0.809D-03 Coeff: -0.233D-02 0.427D-02-0.208D-03 0.396D-03-0.169D-03 0.112D-01 Coeff: 0.602D-03-0.404D-01-0.367D-02 0.789D-01 0.147D-01-0.168D+00 Coeff: -0.372D+00 0.148D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=7.42D-07 DE=-1.02D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.520354263422632 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.11D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.520354263422632 IErMin=20 ErrMin= 2.11D-08 ErrMax= 2.11D-08 EMaxC= 1.00D-01 BMatC= 3.62D-14 BMatP= 2.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-06 0.646D-05-0.639D-04 0.206D-03-0.383D-03 0.776D-03 Coeff-Com: -0.108D-02 0.716D-04 0.283D-04-0.219D-03-0.147D-02-0.288D-03 Coeff-Com: 0.654D-02 0.722D-03-0.127D-01-0.419D-02 0.393D-01 0.177D+00 Coeff-Com: -0.897D+00 0.169D+01 Coeff: 0.106D-06 0.646D-05-0.639D-04 0.206D-03-0.383D-03 0.776D-03 Coeff: -0.108D-02 0.716D-04 0.283D-04-0.219D-03-0.147D-02-0.288D-03 Coeff: 0.654D-02 0.722D-03-0.127D-01-0.419D-02 0.393D-01 0.177D+00 Coeff: -0.897D+00 0.169D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=4.27D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.520354263421154 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.67D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.520354263421154 IErMin=20 ErrMin= 8.67D-09 ErrMax= 8.67D-09 EMaxC= 1.00D-01 BMatC= 5.78D-15 BMatP= 3.62D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-2.23D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.29D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.50D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.92D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.768D-04-0.222D-03-0.222D-03 0.240D-03-0.112D-02 0.337D-04 Coeff-Com: 0.382D-02 0.180D-03-0.821D-02-0.636D-03 0.173D-01-0.373D-01 Coeff-Com: 0.156D+00-0.656D+00 0.153D+01 Coeff: 0.768D-04-0.222D-03-0.222D-03 0.240D-03-0.112D-02 0.337D-04 Coeff: 0.382D-02 0.180D-03-0.821D-02-0.636D-03 0.173D-01-0.373D-01 Coeff: 0.156D+00-0.656D+00 0.153D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.02D-09 MaxDP=1.83D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 23 Pass 2 IDiag 1: RMSDP=9.02D-09 MaxDP=1.83D-07 DE=-1.48D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.520354263421 A.U. after 23 cycles Convg = 0.9023D-08 -V/T = 1.0042 KE=-1.244444521951D+02 PE=-8.978906409745D+02 EE= 4.859052480605D+02 Leave Link 502 at Fri May 8 12:14:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:14:05 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:14:05 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.5886214200 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 12:14:05 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 2.337D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:14:05 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 12:14:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.820703725630 Leave Link 401 at Fri May 8 12:14:06 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 12:14:08 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000106 CU -0.000232 UV -0.000152 TOTAL -230.510561 ITN= 1 MaxIt= 64 E= -230.5100706582 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5104877869 DE=-4.17D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5104933848 DE=-5.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5104628007 DE= 3.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5104435846 DE= 1.92D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5104300674 DE= 1.35D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5104225381 DE= 7.53D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5104178199 DE= 4.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5104151774 DE= 2.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5104135976 DE= 1.58D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5104127056 DE= 8.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5104121841 DE= 5.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5104118876 DE= 2.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5104117156 DE= 1.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5104116168 DE= 9.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5104115592 DE= 5.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5104115254 DE= 3.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5104115052 DE= 2.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5104114929 DE= 1.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5104114852 DE= 7.71D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5377758391 ( 4) 0.8421640 ( 20) 0.2611898 ( 6) 0.2516581 ( 47)-0.1668461 ( 37) 0.1416423 ( 22)-0.1342923 ( 5) 0.1061206 ( 137)-0.1014498 ( 7)-0.0984717 ( 58) 0.0929615 ( 24)-0.0759919 ( 106) 0.0646118 ( 113)-0.0640267 ( 71) 0.0629559 ( 32) 0.0598675 ( 21) 0.0589474 ( 70) 0.0561255 ( 66)-0.0407435 ( 166)-0.0376022 ( 45) 0.0375080 ( 125)-0.0339968 ( 26)-0.0338182 ( 2) 0.0310323 ( 149)-0.0304299 ( 109)-0.0304262 ( 108) 0.0299834 ( 19)-0.0298767 ( 76) 0.0278473 ( 107) 0.0269998 ( 39)-0.0253254 ( 154) 0.0250942 ( 72)-0.0248832 ( 1) 0.0245567 ( 173)-0.0241822 ( 13)-0.0241119 ( 63)-0.0229383 ( 52) 0.0227130 ( 68)-0.0225379 ( 132) 0.0222205 ( 99)-0.0220670 ( 168) 0.0208499 ( 74) 0.0197196 ( 28)-0.0182701 ( 9)-0.0180806 ( 123) 0.0180471 ( 103)-0.0177753 ( 86)-0.0175520 ( 151) 0.0160343 ( 150)-0.0158208 ( 114)-0.0156413 ( ( 2) EIGENVALUE -230.5104114802 ( 1) 0.7828278 ( 3)-0.2540955 ( 13) 0.2524757 ( 2)-0.2371869 ( 9)-0.2290457 ( 31)-0.2018356 ( 64) 0.1334371 ( 23) 0.0872192 ( 101)-0.0814150 ( 17)-0.0800518 ( 67) 0.0720272 ( 36)-0.0682750 ( 30)-0.0666061 ( 41) 0.0651472 ( 78)-0.0641675 ( 48) 0.0603471 ( 69)-0.0565545 ( 43) 0.0524567 ( 6) 0.0519186 ( 105)-0.0501751 ( 88)-0.0438974 ( 33) 0.0425004 ( 62)-0.0424284 ( 73)-0.0411944 ( 160)-0.0374861 ( 57)-0.0373426 ( 85)-0.0370665 ( 84) 0.0367124 ( 152) 0.0355750 ( 171) 0.0329392 ( 42) 0.0316403 ( 20)-0.0304858 ( 135) 0.0292569 ( 50) 0.0278712 ( 38) 0.0268652 ( 142) 0.0265129 ( 55)-0.0250220 ( 120) 0.0248789 ( 126)-0.0248185 ( 95) 0.0248095 ( 116) 0.0235293 ( 51)-0.0235140 ( 34) 0.0234270 ( 14)-0.0229132 ( 60)-0.0227764 ( 46)-0.0218065 ( 4)-0.0217727 ( 53) 0.0213969 ( 22)-0.0212872 ( 93) 0.0209334 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191577D+01 2 0.661720D-02 0.169319D+01 3 -0.516242D-02 -0.333934D-01 0.167109D+01 4 0.376556D-01 0.540889D-01 -0.420072D+00 0.338426D+00 5 0.269900D-02 0.449127D+00 0.230953D-01 0.369101D-01 0.293671D+00 6 -0.958199D-03 0.575913D-02 0.646200D-01 0.267944D-01 -0.220095D-02 6 6 0.878577D-01 Density Matrix for State 1 1 2 3 4 5 1 0.190219D+01 2 -0.661743D-02 0.946058D+00 3 0.516260D-02 0.333934D-01 0.180057D+01 4 -0.376554D-01 -0.540895D-01 0.420073D+00 0.103754D+01 5 -0.269879D-02 -0.449128D+00 -0.230959D-01 -0.369098D-01 0.210697D+00 6 0.958169D-03 -0.575927D-02 -0.646199D-01 -0.267944D-01 0.220111D-02 6 6 0.102938D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190898D+01 2 -0.113359D-06 0.131962D+01 3 0.878656D-07 0.323769D-07 0.173583D+01 4 0.923085D-07 -0.306321D-06 0.330225D-06 0.687984D+00 5 0.107367D-06 -0.121040D-06 -0.266316D-06 0.133735D-06 0.252184D+00 6 -0.152742D-07 -0.702789D-07 0.258485D-07 0.501857D-09 0.795912D-07 6 6 0.953978D-01 MCSCF converged. Leave Link 510 at Fri May 8 12:16:44 2009, MaxMem= 157286400 cpu: 155.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:16:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:16:45 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0273644 Derivative Coupling 0.0006349611 0.0007904942 0.0033782119 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001756335 0.0002503739 0.0007327332 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0099129678 0.0097591540 0.0381400925 -0.0366078942 -0.0065223242 -0.0100038804 0.0299463869 -0.0045208139 -0.0285183535 0.0311151527 -0.0150336154 -0.0378618476 0.0012180370 -0.0051803704 0.0015135218 -0.0544710533 0.0032517096 -0.0168921972 -0.0010535714 0.0065474981 -0.0015650828 0.0168874882 0.0092455520 0.0442842681 0.0001806377 0.0020153523 0.0032843977 0.0020612539 -0.0006030103 0.0035081363 Unscaled Gradient Difference 0.0009306621 -0.0008717162 -0.0002955957 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000164085 0.0010058476 -0.0001743682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0087743150 -0.0181718468 0.0045967406 0.0188610547 0.0051713334 -0.0083613687 0.0265774906 0.0069400319 -0.0049997515 -0.0012486556 -0.0149657252 0.0907316489 0.0017311529 0.0097335106 -0.0028141015 -0.0456896838 -0.0616496288 -0.0637150435 0.0016725260 0.0106114251 -0.0042208065 -0.0217522731 0.0937138169 -0.0155483506 0.0106535342 -0.0100708418 0.0207869395 -0.0005265315 -0.0214462067 -0.0159859429 Gradient of iOther State -0.0480257685 -0.0135060688 0.0089693746 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0083048555 -0.0055095026 0.0016274017 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0168918430 0.0008478853 -0.0111793588 0.0467369809 -0.0080846138 -0.0367212599 0.0379026931 0.0000520995 0.0142130416 -0.0643378272 -0.0365789436 -0.0165306243 -0.0011284325 0.0016301433 0.0002545702 -0.0251128509 -0.0004219468 0.0396048222 -0.0034655216 0.0031543077 -0.0000844030 0.0242529218 0.0645008907 0.0026778931 0.0056544383 -0.0032917872 -0.0017902549 0.0023266680 -0.0027924635 -0.0010412024 Gradient of iVec State. -0.0470951064 -0.0143777850 0.0086737789 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0083212640 -0.0045036550 0.0014530336 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0256661580 -0.0173239615 -0.0065826181 0.0655980356 -0.0029132803 -0.0450826286 0.0644801837 0.0069921314 0.0092132900 -0.0655864828 -0.0515446689 0.0742010246 0.0006027204 0.0113636539 -0.0025595312 -0.0708025347 -0.0620715757 -0.0241102213 -0.0017929956 0.0137657328 -0.0043052095 0.0025006488 0.1582147076 -0.0128704575 0.0163079725 -0.0133626291 0.0189966846 0.0018001366 -0.0242386702 -0.0170271453 The angle between DerCp and UGrDif has cos= 0.015 and it is: 1.556 rad or : 89.14 degrees. The length**2 of DerCp is:0.0132 and GrDif is:0.0312 But the length of DerCp is:0.1149 and GrDif is:0.1765 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1149) and UGrDif(L=0.1765) is 89.14 degs Angle of Force (L=0.2517) and UGrDif(L=0.1765) is 34.30 degs Angle of Force (L=0.2517) and DerCp (L=0.1149) is 89.04 degs Projected Gradient of iVec State. -0.0481974784 -0.0133585107 0.0089896033 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0083002521 -0.0056909070 0.0016514105 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0152353238 0.0039882910 -0.0123629476 0.0437312385 -0.0089424159 -0.0351373591 0.0328858471 -0.0011396500 0.0153761373 -0.0644138182 -0.0337714992 -0.0323147380 -0.0014481893 -0.0000524241 0.0007408738 -0.0164596758 0.0105183126 0.0511057101 -0.0037530739 0.0012031034 0.0006817489 0.0279621973 0.0477345818 0.0050205227 0.0037567599 -0.0015188535 -0.0055210625 0.0024006168 0.0010299717 0.0017701004 Projected Ivec Gradient: RMS= 0.01405 MAX= 0.06441 Leave Link 1003 at Fri May 8 12:17:38 2009, MaxMem= 157286400 cpu: 53.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.158214708 RMS 0.024926914 Leave Link 716 at Fri May 8 12:17:38 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 12:17:39 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.966096394 ECS= 1.926979800 EG= 0.237321141 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.130397335 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 117.4148191697 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:17:41 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 12:17:41 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 12:17:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 12:17:41 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= 0.294564832361289 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.294564832361289 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.00D-04 MaxDP=4.91D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.294034086354415 Delta-E= -0.000530746007 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.294034086354415 IErMin= 2 ErrMin= 5.44D-04 ErrMax= 5.44D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Coeff-Com: -0.507D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.504D+00 0.150D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=5.81D-04 MaxDP=3.43D-03 DE=-5.31D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.293896581339297 Delta-E= -0.000137505015 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.293896581339297 IErMin= 3 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 2.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.267D+00-0.957D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.267D+00-0.956D+00 0.169D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=1.21D-03 DE=-1.38D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.293881272435996 Delta-E= -0.000015308903 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.293881272435996 IErMin= 4 ErrMin= 5.25D-05 ErrMax= 5.25D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.431D+00-0.883D+00 0.157D+01 Coeff: -0.116D+00 0.431D+00-0.883D+00 0.157D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=9.81D-05 MaxDP=5.24D-04 DE=-1.53D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.293878845293236 Delta-E= -0.000002427143 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.293878845293236 IErMin= 5 ErrMin= 4.37D-05 ErrMax= 4.37D-05 EMaxC= 1.00D-01 BMatC= 6.77D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-01-0.721D-01 0.186D+00-0.698D+00 0.157D+01 Coeff: 0.182D-01-0.721D-01 0.186D+00-0.698D+00 0.157D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=8.70D-05 MaxDP=5.36D-04 DE=-2.43D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.293877098169688 Delta-E= -0.000001747124 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.293877098169688 IErMin= 6 ErrMin= 3.80D-05 ErrMax= 3.80D-05 EMaxC= 1.00D-01 BMatC= 5.31D-08 BMatP= 6.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-03 0.190D-02-0.511D-01 0.680D+00-0.321D+01 0.358D+01 Coeff: 0.566D-03 0.190D-02-0.511D-01 0.680D+00-0.321D+01 0.358D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=1.28D-03 DE=-1.75D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.293873712257991 Delta-E= -0.000003385912 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.293873712257991 IErMin= 7 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 5.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.340D-01-0.549D-01-0.541D-01 0.126D+01-0.290D+01 Coeff-Com: 0.272D+01 Coeff: -0.104D-01 0.340D-01-0.549D-01-0.541D-01 0.126D+01-0.290D+01 Coeff: 0.272D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=1.71D-03 DE=-3.39D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.293870655448870 Delta-E= -0.000003056809 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.293870655448870 IErMin= 8 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-03 0.255D-02 0.110D-03-0.456D-01-0.393D-04 0.417D+00 Coeff-Com: -0.116D+01 0.179D+01 Coeff: -0.752D-03 0.255D-02 0.110D-03-0.456D-01-0.393D-04 0.417D+00 Coeff: -0.116D+01 0.179D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=9.55D-04 DE=-3.06D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.293869688554779 Delta-E= -0.000000966894 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.293869688554779 IErMin= 9 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.712D-02 0.136D-01-0.268D-01 0.156D+00-0.277D+00 Coeff-Com: 0.161D+00-0.664D+00 0.164D+01 Coeff: 0.237D-02-0.712D-02 0.136D-01-0.268D-01 0.156D+00-0.277D+00 Coeff: 0.161D+00-0.664D+00 0.164D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=6.94D-04 DE=-9.67D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.293869359284557 Delta-E= -0.000000329270 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.293869359284557 IErMin=10 ErrMin= 5.75D-06 ErrMax= 5.75D-06 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 5.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.518D-02 0.152D-01-0.556D-01 0.253D-01 0.204D+00 Coeff-Com: -0.258D+00 0.632D-01-0.380D+00 0.139D+01 Coeff: 0.123D-02-0.518D-02 0.152D-01-0.556D-01 0.253D-01 0.204D+00 Coeff: -0.258D+00 0.632D-01-0.380D+00 0.139D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=2.28D-04 DE=-3.29D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.293869317801779 Delta-E= -0.000000041483 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.293869317801779 IErMin=11 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-02-0.135D-01 0.264D-01-0.435D-01 0.734D-01-0.948D-01 Coeff-Com: 0.757D-01-0.320D-01-0.207D-01-0.336D+00 0.136D+01 Coeff: 0.370D-02-0.135D-01 0.264D-01-0.435D-01 0.734D-01-0.948D-01 Coeff: 0.757D-01-0.320D-01-0.207D-01-0.336D+00 0.136D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=1.07D-04 DE=-4.15D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.293869311165651 Delta-E= -0.000000006636 Rises=F Damp=F DIIS: error= 9.64D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.293869311165651 IErMin=12 ErrMin= 9.64D-07 ErrMax= 9.64D-07 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-03 0.231D-02-0.448D-02 0.682D-02-0.178D-01 0.357D-01 Coeff-Com: -0.201D-01-0.100D-03-0.919D-02 0.899D-01-0.587D+00 0.150D+01 Coeff: -0.632D-03 0.231D-02-0.448D-02 0.682D-02-0.178D-01 0.357D-01 Coeff: -0.201D-01-0.100D-03-0.919D-02 0.899D-01-0.587D+00 0.150D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=2.17D-05 DE=-6.64D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.293869310570202 Delta-E= -0.000000000595 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.293869310570202 IErMin=13 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 5.41D-12 BMatP= 4.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-03-0.304D-02 0.603D-02-0.110D-01 0.175D-01-0.181D-01 Coeff-Com: 0.521D-02 0.404D-02-0.472D-03-0.240D-01 0.165D+00-0.707D+00 Coeff-Com: 0.156D+01 Coeff: 0.833D-03-0.304D-02 0.603D-02-0.110D-01 0.175D-01-0.181D-01 Coeff: 0.521D-02 0.404D-02-0.472D-03-0.240D-01 0.165D+00-0.707D+00 Coeff: 0.156D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=8.86D-06 DE=-5.95D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.293869310489669 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.293869310489669 IErMin=14 ErrMin= 7.71D-08 ErrMax= 7.71D-08 EMaxC= 1.00D-01 BMatC= 4.88D-13 BMatP= 5.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03 0.119D-02-0.244D-02 0.501D-02-0.992D-02 0.117D-01 Coeff-Com: -0.507D-02 0.113D-03-0.241D-02 0.993D-02-0.519D-01 0.222D+00 Coeff-Com: -0.681D+00 0.150D+01 Coeff: -0.322D-03 0.119D-02-0.244D-02 0.501D-02-0.992D-02 0.117D-01 Coeff: -0.507D-02 0.113D-03-0.241D-02 0.993D-02-0.519D-01 0.222D+00 Coeff: -0.681D+00 0.150D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.77D-06 DE=-8.05D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.293869310483728 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.293869310483728 IErMin=15 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 5.46D-14 BMatP= 4.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.407D-03 0.846D-03-0.179D-02 0.346D-02-0.380D-02 Coeff-Com: 0.185D-02-0.601D-03 0.124D-02-0.145D-02 0.173D-02-0.628D-02 Coeff-Com: 0.603D-01-0.462D+00 0.141D+01 Coeff: 0.109D-03-0.407D-03 0.846D-03-0.179D-02 0.346D-02-0.380D-02 Coeff: 0.185D-02-0.601D-03 0.124D-02-0.145D-02 0.173D-02-0.628D-02 Coeff: 0.603D-01-0.462D+00 0.141D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=7.90D-08 MaxDP=4.78D-07 DE=-5.94D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.293869310483103 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.293869310483103 IErMin=16 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 5.50D-15 BMatP= 5.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.30D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.180D-05-0.140D-04 0.101D-03-0.257D-03 0.156D-03-0.516D-04 Coeff-Com: 0.110D-03-0.244D-03-0.635D-03 0.636D-02-0.254D-01 0.567D-01 Coeff-Com: -0.207D-02-0.479D+00 0.144D+01 Coeff: 0.180D-05-0.140D-04 0.101D-03-0.257D-03 0.156D-03-0.516D-04 Coeff: 0.110D-03-0.244D-03-0.635D-03 0.636D-02-0.254D-01 0.567D-01 Coeff: -0.207D-02-0.479D+00 0.144D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.01D-07 DE=-6.25D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.293869310483061 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.15D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.293869310483061 IErMin=16 ErrMin= 3.15D-09 ErrMax= 3.15D-09 EMaxC= 1.00D-01 BMatC= 5.76D-16 BMatP= 5.50D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.69D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.215D-05-0.316D-04 0.936D-04-0.668D-04 0.532D-04-0.707D-04 Coeff-Com: 0.151D-03 0.272D-03-0.309D-02 0.127D-01-0.292D-01 0.958D-02 Coeff-Com: 0.215D+00-0.904D+00 0.170D+01 Coeff: 0.215D-05-0.316D-04 0.936D-04-0.668D-04 0.532D-04-0.707D-04 Coeff: 0.151D-03 0.272D-03-0.309D-02 0.127D-01-0.292D-01 0.958D-02 Coeff: 0.215D+00-0.904D+00 0.170D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=7.35D-09 MaxDP=4.45D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=7.35D-09 MaxDP=4.45D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.293869310483 A.U. after 18 cycles Convg = 0.7352D-08 -V/T = 1.0060 KE=-4.916708474298D+01 PE=-1.651727910400D+02 EE= 9.721892592369D+01 Leave Link 502 at Fri May 8 12:17:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:17:42 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.293869310483 ONIOM: gridpoint 2 method: high system: model energy: -230.510411480234 ONIOM: gridpoint 3 method: low system: real energy: 0.520354263421 ONIOM: extrapolated energy = -230.283926527296 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1154) and UGrDif(L=0.1764) is 89.14 degs Angle of Force (L=0.2472) and UGrDif(L=0.1764) is 32.89 degs Angle of Force (L=0.2472) and DerCp (L=0.1154) is 89.22 degs Conical Intersection: SCoef= 0.31032741 EDif= -0.02736436 (' Scaled Projected Gradient of iVec State. ') -0.0346762933 -0.0098620617 0.0064595045 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0060131011 -0.0038915750 0.0011601949 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0203353284 -0.0030771876 -0.0101988568 0.0493220392 -0.0073827164 -0.0378159402 0.0413858722 0.0009857812 0.0136025503 -0.0645650873 -0.0385438918 -0.0043655326 -0.0009001191 0.0029373782 -0.0001234016 -0.0310949776 -0.0086438272 0.0311471038 -0.0032405775 0.0045555946 -0.0006438125 0.0080944536 0.0732095271 0.0029831460 0.0070737906 -0.0046377845 0.0009734187 0.0022524698 -0.0056492369 -0.0031783747 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:17:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034676293 0.009862062 -0.006459505 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.006013101 0.003891575 -0.001160195 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.020335328 0.003077188 0.010198857 26 6 -0.049322039 0.007382716 0.037815940 27 6 -0.041385872 -0.000985781 -0.013602550 28 6 0.064565087 0.038543892 0.004365533 29 1 0.000900119 -0.002937378 0.000123402 30 6 0.031094978 0.008643827 -0.031147104 31 1 0.003240578 -0.004555595 0.000643813 32 6 -0.008094454 -0.073209527 -0.002983146 33 1 -0.007073791 0.004637784 -0.000973419 34 1 -0.002252470 0.005649237 0.003178375 ------------------------------------------------------------------- Cartesian Forces: Max 0.073209527 RMS 0.014354391 Leave Link 716 at Fri May 8 12:17:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065013599 RMS 0.007998970 Search for a local minimum. Step number 19 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- 0.00373 0.00466 0.00643 0.00719 0.00942 Eigenvalues --- 0.01255 0.01337 0.01621 0.01682 0.01947 Eigenvalues --- 0.02070 0.02178 0.02335 0.02727 0.02758 Eigenvalues --- 0.03104 0.03465 0.03547 0.03822 0.04182 Eigenvalues --- 0.04789 0.04790 0.04882 0.05025 0.05035 Eigenvalues --- 0.05434 0.05456 0.05925 0.06563 0.07048 Eigenvalues --- 0.07099 0.07257 0.07572 0.07774 0.08270 Eigenvalues --- 0.08337 0.09028 0.09144 0.09660 0.09827 Eigenvalues --- 0.10092 0.10812 0.11067 0.12013 0.12343 Eigenvalues --- 0.12703 0.12992 0.13263 0.15619 0.15955 Eigenvalues --- 0.15992 0.16064 0.16811 0.17721 0.18089 Eigenvalues --- 0.19353 0.20842 0.21560 0.23190 0.23707 Eigenvalues --- 0.27033 0.29139 0.29436 0.29767 0.30074 Eigenvalues --- 0.30184 0.30274 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.32883 0.33200 Eigenvalues --- 0.35531 0.36488 0.36494 0.36499 0.36602 Eigenvalues --- 0.39501 0.44240 0.46148 0.49729 0.91047 Eigenvalues --- 1.489721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 80.56 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.215 Iteration 1 RMS(Cart)= 0.03091142 RMS(Int)= 0.00040926 Iteration 2 RMS(Cart)= 0.00063070 RMS(Int)= 0.00015156 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12209 0.00000 0.00000 0.00002 0.00002 2.12211 R2 2.12154 0.00000 0.00000 -0.00002 -0.00002 2.12151 R3 2.90984 0.00093 0.00000 0.00539 0.00535 2.91519 R4 3.04114 -0.02904 0.00000 0.00366 0.00339 3.04454 R5 2.12005 0.00000 0.00000 0.00003 0.00003 2.12008 R6 2.12053 0.00000 0.00000 -0.00001 -0.00001 2.12051 R7 2.86343 -0.00499 0.00000 -0.00872 -0.00855 2.85488 R8 2.12113 0.00000 0.00000 -0.00006 -0.00006 2.12107 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.89475 -0.00661 0.00000 -0.00464 -0.00433 2.89042 R11 2.11874 0.00000 0.00000 0.00002 0.00002 2.11876 R12 2.12399 0.00000 0.00000 0.00006 0.00006 2.12405 R13 2.89307 -0.00565 0.00000 -0.00510 -0.00492 2.88815 R14 2.11847 0.00000 0.00000 -0.00001 -0.00001 2.11846 R15 2.12309 0.00000 0.00000 -0.00005 -0.00005 2.12304 R16 2.89582 -0.00682 0.00000 -0.00530 -0.00499 2.89083 R17 2.12204 0.00000 0.00000 0.00005 0.00005 2.12209 R18 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R19 2.85713 -0.00547 0.00000 -0.01106 -0.01088 2.84625 R20 2.12065 0.00000 0.00000 0.00001 0.00001 2.12065 R21 2.11968 0.00000 0.00000 -0.00001 -0.00001 2.11967 R22 2.83732 -0.00024 0.00000 -0.00723 -0.00721 2.83011 R23 2.12156 0.00000 0.00000 -0.00004 -0.00004 2.12152 R24 2.12201 0.00000 0.00000 0.00003 0.00003 2.12204 R25 2.83421 0.00115 0.00000 0.00219 0.00191 2.83612 R26 2.66059 -0.02039 0.00000 -0.01523 -0.01525 2.64533 R27 2.68535 -0.02474 0.00000 -0.01577 -0.01598 2.66937 R28 3.05343 -0.06501 0.00000 -0.02677 -0.02685 3.02658 R29 2.02440 0.00078 0.00000 0.00057 0.00057 2.02497 R30 2.93596 -0.04610 0.00000 -0.03038 -0.03057 2.90538 R31 2.02505 0.00116 0.00000 0.00094 0.00094 2.02599 R32 2.92676 -0.04917 0.00000 -0.02680 -0.02683 2.89993 R33 2.02880 0.00032 0.00000 0.00024 0.00024 2.02904 R34 2.82739 -0.03020 0.00000 -0.01745 -0.01752 2.80988 R35 2.03170 0.00040 0.00000 0.00046 0.00046 2.03216 A1 1.83333 0.00179 0.00000 -0.01006 -0.01008 1.82325 A2 1.93316 -0.00357 0.00000 -0.00152 -0.00156 1.93160 A3 2.09392 -0.00069 0.00000 0.00336 0.00314 2.09707 A4 1.98165 -0.00287 0.00000 0.00172 0.00176 1.98341 A5 2.14013 -0.00381 0.00000 0.00005 0.00026 2.14038 A6 1.44940 0.00950 0.00000 0.01115 0.01103 1.46043 A7 1.83659 -0.00011 0.00000 -0.00741 -0.00733 1.82926 A8 1.94076 0.00196 0.00000 0.00508 0.00479 1.94555 A9 1.96031 -0.00301 0.00000 0.00010 0.00038 1.96069 A10 1.87614 -0.00045 0.00000 -0.00011 -0.00004 1.87609 A11 1.87790 0.00193 0.00000 -0.00251 -0.00279 1.87511 A12 1.96434 -0.00020 0.00000 0.00372 0.00380 1.96814 A13 1.88967 0.00095 0.00000 -0.00105 -0.00110 1.88857 A14 1.90930 0.00310 0.00000 0.00724 0.00724 1.91653 A15 1.96435 -0.00686 0.00000 -0.01625 -0.01626 1.94809 A16 1.87655 -0.00102 0.00000 0.00430 0.00429 1.88085 A17 1.88378 0.00105 0.00000 -0.00249 -0.00242 1.88136 A18 1.93735 0.00293 0.00000 0.00874 0.00861 1.94596 A19 1.84722 0.00222 0.00000 -0.00878 -0.00902 1.83820 A20 1.93242 0.00046 0.00000 0.00451 0.00435 1.93677 A21 2.04431 -0.00432 0.00000 0.00799 0.00861 2.05292 A22 1.85596 -0.00065 0.00000 -0.00038 -0.00028 1.85567 A23 1.86222 0.00210 0.00000 -0.00427 -0.00446 1.85777 A24 1.91017 0.00061 0.00000 -0.00052 -0.00076 1.90941 A25 1.82007 0.00174 0.00000 -0.01237 -0.01220 1.80788 A26 1.91634 0.00084 0.00000 0.00068 0.00048 1.91682 A27 2.11781 -0.00400 0.00000 0.02124 0.02091 2.13872 A28 1.83800 -0.00057 0.00000 -0.00496 -0.00500 1.83300 A29 1.81489 0.00202 0.00000 -0.01486 -0.01476 1.80014 A30 1.92990 0.00053 0.00000 0.00409 0.00400 1.93390 A31 1.88322 0.00037 0.00000 -0.00388 -0.00394 1.87928 A32 1.87767 0.00203 0.00000 -0.00037 -0.00058 1.87709 A33 2.10167 -0.00399 0.00000 0.00831 0.00876 2.11044 A34 1.85259 -0.00054 0.00000 0.00012 0.00018 1.85277 A35 1.88599 0.00058 0.00000 -0.00133 -0.00146 1.88453 A36 1.84843 0.00187 0.00000 -0.00357 -0.00372 1.84471 A37 1.96131 0.00009 0.00000 0.00521 0.00518 1.96650 A38 1.92244 0.00292 0.00000 0.00456 0.00430 1.92674 A39 1.83279 -0.00529 0.00000 -0.02497 -0.02461 1.80818 A40 1.89983 -0.00089 0.00000 0.00511 0.00512 1.90495 A41 1.95211 0.00279 0.00000 0.01014 0.00991 1.96203 A42 1.89379 0.00038 0.00000 -0.00089 -0.00094 1.89285 A43 1.91714 -0.00276 0.00000 0.00099 0.00104 1.91818 A44 2.00753 -0.00142 0.00000 0.00718 0.00714 2.01467 A45 1.68026 0.00745 0.00000 -0.01079 -0.01078 1.66948 A46 1.86914 0.00123 0.00000 -0.00543 -0.00544 1.86370 A47 1.97527 -0.00036 0.00000 0.00770 0.00764 1.98292 A48 2.01194 -0.00400 0.00000 0.00097 0.00104 2.01298 A49 2.15810 0.00239 0.00000 0.00099 0.00086 2.15895 A50 2.12027 0.00132 0.00000 -0.00186 -0.00209 2.11818 A51 2.00164 -0.00378 0.00000 -0.00108 -0.00102 2.00061 A52 2.01741 0.00090 0.00000 0.00177 0.00177 2.01918 A53 2.18834 -0.00112 0.00000 0.00133 0.00133 2.18967 A54 2.07734 0.00022 0.00000 -0.00311 -0.00311 2.07424 A55 2.04354 -0.00362 0.00000 0.00110 0.00107 2.04461 A56 2.17912 -0.00108 0.00000 -0.00134 -0.00139 2.17773 A57 2.05827 0.00484 0.00000 0.00122 0.00118 2.05944 A58 2.09268 0.00920 0.00000 0.00354 0.00321 2.09589 A59 2.02125 0.00216 0.00000 -0.00018 -0.00057 2.02067 A60 2.15441 -0.01097 0.00000 -0.01126 -0.01159 2.14283 A61 2.13844 0.00213 0.00000 0.00453 0.00433 2.14277 A62 2.03632 0.00170 0.00000 -0.00070 -0.00084 2.03548 A63 2.10412 -0.00367 0.00000 -0.00680 -0.00697 2.09716 A64 1.92273 0.00523 0.00000 0.01102 0.01099 1.93371 A65 2.01297 0.00043 0.00000 0.00929 0.00892 2.02189 A66 1.46198 0.00123 0.00000 0.00643 0.00651 1.46849 D1 -2.55625 0.00070 0.00000 0.00995 0.01000 -2.54626 D2 -0.53014 0.00107 0.00000 0.00814 0.00814 -0.52200 D3 1.68891 -0.00001 0.00000 0.01733 0.01748 1.70639 D4 -0.49855 -0.00139 0.00000 -0.00280 -0.00276 -0.50130 D5 1.52757 -0.00102 0.00000 -0.00461 -0.00461 1.52296 D6 -2.53657 -0.00209 0.00000 0.00457 0.00473 -2.53184 D7 1.64175 -0.00178 0.00000 0.00238 0.00268 1.64443 D8 -2.61532 -0.00141 0.00000 0.00057 0.00083 -2.61449 D9 -0.39628 -0.00248 0.00000 0.00975 0.01017 -0.38611 D10 2.18630 0.00014 0.00000 0.00568 0.00576 2.19206 D11 0.56963 -0.00404 0.00000 -0.01088 -0.01098 0.55866 D12 -0.19526 0.00350 0.00000 0.01978 0.01986 -0.17540 D13 -1.81193 -0.00068 0.00000 0.00322 0.00312 -1.80881 D14 -2.17716 0.00136 0.00000 0.01053 0.01056 -2.16660 D15 2.48936 -0.00282 0.00000 -0.00603 -0.00618 2.48318 D16 -0.86285 0.00018 0.00000 -0.03630 -0.03621 -0.89906 D17 -2.90298 -0.00084 0.00000 -0.04482 -0.04473 -2.94771 D18 1.21793 -0.00208 0.00000 -0.05001 -0.04966 1.16826 D19 -2.87600 0.00078 0.00000 -0.02586 -0.02588 -2.90188 D20 1.36706 -0.00024 0.00000 -0.03438 -0.03440 1.33267 D21 -0.79522 -0.00148 0.00000 -0.03957 -0.03933 -0.83455 D22 1.34353 0.00022 0.00000 -0.02629 -0.02624 1.31728 D23 -0.69660 -0.00080 0.00000 -0.03481 -0.03476 -0.73136 D24 -2.85888 -0.00204 0.00000 -0.04000 -0.03969 -2.89857 D25 1.69190 0.00161 0.00000 0.02857 0.02840 1.72030 D26 -0.31227 0.00094 0.00000 0.03163 0.03157 -0.28070 D27 -2.51876 0.00333 0.00000 0.02146 0.02119 -2.49758 D28 -2.50708 -0.00068 0.00000 0.01579 0.01582 -2.49126 D29 1.77193 -0.00135 0.00000 0.01885 0.01900 1.79093 D30 -0.43456 0.00104 0.00000 0.00868 0.00861 -0.42595 D31 -0.45475 0.00037 0.00000 0.02444 0.02447 -0.43028 D32 -2.45892 -0.00030 0.00000 0.02751 0.02764 -2.43128 D33 1.61777 0.00209 0.00000 0.01734 0.01726 1.63503 D34 -1.00086 -0.00188 0.00000 0.06917 0.06928 -0.93158 D35 0.96105 -0.00132 0.00000 0.05766 0.05781 1.01885 D36 -3.03509 -0.00358 0.00000 0.08613 0.08646 -2.94863 D37 1.06361 -0.00013 0.00000 0.05968 0.05966 1.12327 D38 3.02551 0.00043 0.00000 0.04817 0.04819 3.07370 D39 -0.97063 -0.00183 0.00000 0.07664 0.07684 -0.89379 D40 3.06494 0.00052 0.00000 0.05673 0.05663 3.12157 D41 -1.25634 0.00108 0.00000 0.04522 0.04516 -1.21118 D42 1.03070 -0.00118 0.00000 0.07369 0.07381 1.10451 D43 -0.61913 0.00101 0.00000 -0.03583 -0.03592 -0.65505 D44 1.37293 0.00158 0.00000 -0.03779 -0.03794 1.33499 D45 -2.79326 0.00302 0.00000 -0.03695 -0.03715 -2.83042 D46 -2.65596 -0.00055 0.00000 -0.02008 -0.01996 -2.67593 D47 -0.66391 0.00001 0.00000 -0.02203 -0.02198 -0.68589 D48 1.45308 0.00146 0.00000 -0.02119 -0.02120 1.43189 D49 1.66216 -0.00116 0.00000 -0.00853 -0.00841 1.65374 D50 -2.62898 -0.00060 0.00000 -0.01048 -0.01043 -2.63941 D51 -0.51198 0.00085 0.00000 -0.00965 -0.00965 -0.52163 D52 -2.67757 -0.00234 0.00000 -0.02811 -0.02794 -2.70551 D53 -0.55611 -0.00135 0.00000 -0.01478 -0.01468 -0.57079 D54 1.47969 -0.00237 0.00000 -0.02723 -0.02701 1.45269 D55 1.43278 -0.00023 0.00000 -0.02803 -0.02803 1.40475 D56 -2.72895 0.00076 0.00000 -0.01471 -0.01477 -2.74371 D57 -0.69314 -0.00026 0.00000 -0.02716 -0.02709 -0.72024 D58 -0.54633 -0.00077 0.00000 -0.02586 -0.02581 -0.57214 D59 1.57513 0.00023 0.00000 -0.01254 -0.01254 1.56259 D60 -2.67225 -0.00079 0.00000 -0.02499 -0.02487 -2.69712 D61 1.54911 -0.00073 0.00000 0.00593 0.00592 1.55503 D62 -2.62423 -0.00221 0.00000 0.00461 0.00461 -2.61962 D63 -0.50032 -0.00292 0.00000 0.00210 0.00212 -0.49820 D64 -0.58280 0.00097 0.00000 0.00985 0.00985 -0.57295 D65 1.52704 -0.00051 0.00000 0.00853 0.00854 1.53559 D66 -2.63223 -0.00123 0.00000 0.00602 0.00606 -2.62617 D67 -2.67872 0.00010 0.00000 -0.00218 -0.00212 -2.68084 D68 -0.56888 -0.00139 0.00000 -0.00350 -0.00343 -0.57230 D69 1.55503 -0.00210 0.00000 -0.00602 -0.00591 1.54913 D70 1.68809 -0.00039 0.00000 0.01701 0.01703 1.70511 D71 -1.54374 -0.00154 0.00000 -0.01069 -0.01066 -1.55440 D72 -0.31454 -0.00104 0.00000 0.01907 0.01910 -0.29543 D73 2.73682 -0.00219 0.00000 -0.00863 -0.00859 2.72823 D74 -2.47455 0.00089 0.00000 0.01920 0.01922 -2.45534 D75 0.57680 -0.00026 0.00000 -0.00850 -0.00847 0.56833 D76 3.06458 0.00099 0.00000 -0.02407 -0.02408 3.04050 D77 -0.06214 0.00069 0.00000 -0.02341 -0.02338 -0.08553 D78 0.00766 0.00185 0.00000 0.00196 0.00198 0.00964 D79 -3.11906 0.00155 0.00000 0.00263 0.00268 -3.11638 D80 -3.08739 0.00273 0.00000 0.02355 0.02344 -3.06395 D81 0.12817 0.00008 0.00000 0.00768 0.00768 0.13584 D82 -0.02845 0.00195 0.00000 -0.00171 -0.00179 -0.03024 D83 -3.09608 -0.00069 0.00000 -0.01758 -0.01756 -3.11364 D84 0.75728 -0.00105 0.00000 -0.00663 -0.00662 0.75067 D85 -2.20633 -0.00220 0.00000 0.04148 0.04162 -2.16471 D86 -2.39818 -0.00079 0.00000 -0.00721 -0.00723 -2.40540 D87 0.92140 -0.00194 0.00000 0.04090 0.04101 0.96240 D88 -0.76187 0.00082 0.00000 0.00860 0.00865 -0.75322 D89 2.28055 0.00247 0.00000 -0.02601 -0.02590 2.25465 D90 2.31104 0.00305 0.00000 0.02323 0.02320 2.33424 D91 -0.92973 0.00469 0.00000 -0.01139 -0.01134 -0.94107 D92 3.10056 -0.00041 0.00000 -0.00274 -0.00271 3.09785 D93 -1.18010 0.00074 0.00000 0.00998 0.00983 -1.17027 D94 -0.23321 0.00245 0.00000 -0.05336 -0.05312 -0.28633 D95 1.76931 0.00360 0.00000 -0.04064 -0.04058 1.72873 D96 3.11158 0.00306 0.00000 0.00633 0.00666 3.11824 D97 1.20243 -0.00333 0.00000 -0.00933 -0.00914 1.19329 D98 0.07291 0.00104 0.00000 0.04188 0.04202 0.11493 D99 -1.83624 -0.00535 0.00000 0.02623 0.02622 -1.81002 Item Value Threshold Converged? Maximum Force 0.065014 0.000450 NO RMS Force 0.007999 0.000300 NO Maximum Displacement 0.168221 0.001800 NO RMS Displacement 0.030830 0.001200 NO Predicted change in Energy=-4.972207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:17:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.049507 0.320433 0.820502 2 1 0 -3.362030 0.317121 1.899106 3 1 0 -3.745358 -0.407801 0.324697 4 6 0 -3.126434 1.745824 0.235591 5 1 0 -3.432942 1.600785 -0.833836 6 1 0 -3.926461 2.352705 0.736415 7 6 0 -1.783685 2.438166 0.231728 8 1 0 -1.348504 2.365170 1.263772 9 1 0 -1.917625 3.526523 -0.007221 10 6 0 -0.806922 1.767980 -0.735897 11 1 0 -0.839261 2.390386 -1.667911 12 1 0 -1.167981 0.744153 -1.027078 13 6 0 0.661390 1.689015 -0.319175 14 1 0 0.922813 2.751081 -0.073403 15 1 0 0.752101 1.134213 0.653519 16 6 0 1.770291 1.273045 -1.287407 17 1 0 1.360309 0.462156 -1.947264 18 1 0 1.978166 2.147331 -1.959555 19 6 0 3.114044 0.822513 -0.777614 20 1 0 3.934932 0.976764 -1.527072 21 1 0 3.374285 1.363864 0.169688 22 6 0 2.900906 -0.624044 -0.453678 23 1 0 3.115419 -1.253841 -1.357949 24 1 0 3.533044 -1.029487 0.381188 25 6 0 1.437878 -0.492644 -0.145915 26 6 0 0.421818 -0.788070 -1.062389 27 6 0 0.985121 -0.188748 1.157162 28 6 0 -1.072011 -0.719193 -0.488936 29 1 0 0.569888 -1.062638 -2.087546 30 6 0 -0.534963 -0.180419 1.387528 31 1 0 1.619886 0.084169 1.976922 32 6 0 -1.490770 0.436336 0.429933 33 1 0 -1.658387 -1.611109 -0.605264 34 1 0 -0.899474 -0.756225 2.219398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122973 0.000000 3 H 1.122656 1.775167 0.000000 4 C 1.542653 2.205443 2.242567 0.000000 5 H 2.126771 3.020230 2.339705 1.121898 0.000000 6 H 2.215005 2.411231 2.796909 1.122128 1.809594 7 C 2.536485 3.125725 3.457793 1.510738 2.134639 8 H 2.696451 2.941503 3.783667 2.145176 3.054361 9 H 3.499328 4.002581 4.350826 2.165887 2.586106 10 C 3.089816 3.946747 3.807006 2.514840 2.633160 11 H 3.919450 4.835949 4.499526 3.044658 2.836606 12 H 2.670811 3.682222 3.130043 2.536379 2.429241 13 C 4.116144 4.794869 4.922463 3.828656 4.127496 14 H 4.741987 5.307997 5.650561 4.183589 4.568812 15 H 3.891316 4.375522 4.765823 3.948641 4.465927 16 C 5.346139 6.116238 5.987195 5.149850 5.233238 17 H 5.208367 6.092296 5.655658 5.152040 5.050887 18 H 6.028579 6.837882 6.671224 5.571070 5.553922 19 C 6.387129 7.025652 7.055506 6.389261 6.593323 20 H 7.397585 8.088230 8.020781 7.318560 7.426678 21 H 6.540444 7.033100 7.338402 6.512264 6.884877 22 C 6.158165 6.756164 6.695182 6.513079 6.723989 23 H 6.725348 7.418468 7.114587 7.106201 7.162724 24 H 6.733889 7.187452 7.305123 7.216107 7.544507 25 C 4.661725 5.279862 5.205248 5.097963 5.346080 26 C 4.101726 4.930456 4.408397 4.549226 4.540709 27 C 4.080543 4.438930 4.808161 4.636458 5.165828 28 C 2.589583 3.467113 2.811716 3.289666 3.327950 29 H 4.844549 5.766898 4.986891 5.191072 4.968729 30 C 2.625891 2.915744 3.389388 3.428279 4.062688 31 H 4.816260 4.987966 5.635399 5.321737 5.977588 32 C 1.611099 2.382078 2.409733 2.104264 2.593278 33 H 2.774686 3.590590 2.582291 3.759149 3.676623 34 H 2.781860 2.705335 3.436619 3.892953 4.614779 6 7 8 9 10 6 H 0.000000 7 C 2.203066 0.000000 8 H 2.631372 1.122420 0.000000 9 H 2.442594 1.122300 1.813302 0.000000 10 C 3.498732 1.529546 2.156066 2.203883 0.000000 11 H 3.913183 2.121991 2.975690 2.282886 1.121198 12 H 3.647815 2.198491 2.812166 3.056740 1.123999 13 C 4.754275 2.615934 2.646239 3.181991 1.528343 14 H 4.932541 2.741559 2.663803 2.945127 2.096990 15 H 4.835342 2.882431 2.510021 3.645156 2.182359 16 C 6.141213 4.036833 4.174702 4.507523 2.681632 17 H 6.223041 4.305498 4.611928 4.888656 2.805258 18 H 6.494232 4.363236 4.637243 4.570664 3.065609 19 C 7.362233 5.255174 5.144063 5.763928 4.033562 20 H 8.295666 6.158867 6.134425 6.562289 4.872079 21 H 7.389173 5.269025 4.950189 5.719502 4.297195 22 C 7.542565 5.638466 5.471976 6.375325 4.421472 23 H 8.184229 6.337129 6.316428 7.071624 4.990301 24 H 8.198147 6.349375 6.011003 7.114624 5.282897 25 C 6.136012 4.371582 4.232994 5.237589 3.240004 26 C 5.657533 4.116744 4.299766 5.020168 2.854784 27 C 5.546138 3.927263 3.461166 4.856435 3.259428 28 C 4.368744 3.315834 3.558332 4.355826 2.513423 29 H 6.313199 4.813935 5.163471 5.619242 3.425633 30 C 4.282864 3.122846 2.675292 4.195057 2.894677 31 H 6.119401 4.491246 3.810890 5.319831 4.010486 32 C 3.114321 2.032833 2.106165 3.150011 1.897389 33 H 4.759840 4.136772 4.404557 5.178815 3.487163 34 H 4.585556 3.864815 3.295141 4.933193 3.887665 11 12 13 14 15 11 H 0.000000 12 H 1.796888 0.000000 13 C 2.136110 2.177267 0.000000 14 H 2.403635 3.051012 1.121040 0.000000 15 H 3.082117 2.581331 1.123462 1.780961 0.000000 16 C 2.864087 2.996821 1.529760 2.092037 2.196175 17 H 2.938404 2.705275 2.155074 2.990307 2.754206 18 H 2.842891 3.568846 2.152858 2.244071 3.059052 19 C 4.345052 4.290002 2.641307 3.002796 2.779222 20 H 4.981072 5.132623 3.561234 3.786056 3.861370 21 H 4.710041 4.737982 2.775700 2.827222 2.676319 22 C 4.954796 4.330888 3.222385 3.930513 2.989100 23 H 5.386646 4.738034 3.970102 4.743098 3.915875 24 H 5.917043 5.218108 4.015863 4.616563 3.534036 25 C 3.976644 3.016059 2.322194 3.285164 1.938053 26 C 3.472688 2.208260 2.597251 3.708730 2.597807 27 C 4.238082 3.205785 2.410470 3.187596 1.434636 28 C 3.333712 1.562110 2.972031 4.024276 2.840371 29 H 3.753022 2.721999 3.272172 4.327330 3.517499 30 C 4.004666 2.661930 2.799800 3.585126 1.980798 31 H 4.964962 4.151120 2.960794 3.435427 1.899220 32 C 2.940021 1.523753 2.600415 3.381830 2.359553 33 H 4.220444 2.442475 4.044012 5.096486 3.864167 34 H 5.001595 3.586479 3.854847 4.569339 2.958619 16 17 18 19 20 16 C 0.000000 17 H 1.122959 0.000000 18 H 1.122217 1.794913 0.000000 19 C 1.506168 2.138581 2.107687 0.000000 20 H 2.197929 2.658960 2.320819 1.122202 0.000000 21 H 2.168910 3.057886 2.663952 1.121680 1.828432 22 C 2.360581 2.405009 3.286279 1.497628 2.187228 23 H 2.863476 2.524351 3.636377 2.155930 2.382394 24 H 3.345619 3.516741 4.241332 2.224474 2.797858 25 C 2.128652 2.040225 3.248179 2.222209 3.209678 26 C 2.473299 1.796339 3.441468 3.150104 3.958856 27 C 2.954530 3.194041 4.019618 3.049315 4.155107 28 C 3.561636 3.072212 4.436582 4.470263 5.387344 29 H 2.745288 1.723206 3.507639 3.426726 3.974520 30 C 3.818643 3.889190 4.789280 4.359928 5.460213 31 H 3.477340 3.950884 4.458794 3.219492 4.293499 32 C 3.779399 3.712193 4.546501 4.776150 5.793114 33 H 4.532052 3.900245 5.402267 5.359881 6.231535 34 H 4.852140 4.894092 5.845947 5.251935 6.356946 21 22 23 24 25 21 H 0.000000 22 C 2.136457 0.000000 23 H 3.041885 1.122660 0.000000 24 H 2.407917 1.122936 1.802593 0.000000 25 C 2.701092 1.500812 2.205129 2.226153 0.000000 26 C 3.855631 2.557990 2.749506 3.438303 1.399850 27 C 3.015595 2.540575 3.463867 2.793007 1.412568 28 C 4.954035 3.974213 4.309943 4.696800 2.543331 29 H 4.341389 2.880197 2.654919 3.856947 2.201870 30 C 4.376091 3.923269 4.692032 4.275783 2.518141 31 H 2.825178 2.837322 3.892076 2.728877 2.207323 32 C 4.959515 4.603476 5.222087 5.233518 3.125952 33 H 5.897356 4.667380 4.845967 5.316233 3.323977 34 H 5.192408 4.648193 5.400407 4.806340 3.335774 26 27 28 29 30 26 C 0.000000 27 C 2.367045 0.000000 28 C 1.601599 2.687527 0.000000 29 H 1.071569 3.385887 2.317184 0.000000 30 C 2.699400 1.537463 2.024800 3.751686 0.000000 31 H 3.381357 1.072109 3.737935 4.351731 2.249615 32 C 2.717385 2.655113 1.534576 3.582029 1.486924 33 H 2.283333 3.481004 1.073724 2.731884 2.698181 34 H 3.537930 2.236531 2.714077 4.560995 1.075373 31 32 33 34 31 H 0.000000 32 C 3.491901 0.000000 33 H 4.504301 2.300382 0.000000 34 H 2.666877 2.230250 3.047211 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): 1.5960695 0.5674866 0.4984717 Leave Link 202 at Fri May 8 12:17:44 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 12:17:44 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= 457.014512143 ECS= 5.671051361 EG= 0.732440559 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 463.418004063 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 539.4260333058 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:17:45 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 12:17:45 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 12:17:45 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 12:17:45 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= 0.568274251034836 DIIS: error= 4.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.568274251034836 IErMin= 1 ErrMin= 4.05D-03 ErrMax= 4.05D-03 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.36D-04 MaxDP=8.77D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.564383733527393 Delta-E= -0.003890517507 Rises=F Damp=F DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.564383733527393 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: -0.476D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.468D+00 0.147D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.02D-04 MaxDP=5.80D-03 DE=-3.89D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.563396928674024 Delta-E= -0.000986804853 Rises=F Damp=F DIIS: error= 4.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.563396928674024 IErMin= 3 ErrMin= 4.61D-04 ErrMax= 4.61D-04 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.61D-03 Coeff-Com: 0.218D+00-0.844D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.217D+00-0.840D+00 0.162D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.17D-04 MaxDP=3.52D-03 DE=-9.87D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.563222528685742 Delta-E= -0.000174399988 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.563222528685742 IErMin= 4 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 3.57D-06 BMatP= 1.45D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: -0.165D+00 0.679D+00-0.163D+01 0.212D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.165D+00 0.677D+00-0.163D+01 0.212D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=3.00D-03 DE=-1.74D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.563152434801737 Delta-E= -0.000070093884 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.563152434801737 IErMin= 5 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 3.57D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.375D-01-0.159D+00 0.449D+00-0.113D+01 0.180D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.374D-01-0.158D+00 0.449D+00-0.113D+01 0.180D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=1.98D-03 DE=-7.01D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.563128804875532 Delta-E= -0.000023629926 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.563128804875532 IErMin= 6 ErrMin= 5.69D-05 ErrMax= 5.69D-05 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.503D-01 0.109D+00-0.497D-01-0.571D+00 0.155D+01 Coeff: 0.121D-01-0.503D-01 0.109D+00-0.497D-01-0.571D+00 0.155D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.12D-05 MaxDP=1.09D-03 DE=-2.36D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.563122877447768 Delta-E= -0.000005927428 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.563122877447768 IErMin= 7 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 6.82D-08 BMatP= 2.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.905D-02-0.234D-01 0.611D-01-0.568D-01-0.377D+00 Coeff-Com: 0.139D+01 Coeff: -0.197D-02 0.905D-02-0.234D-01 0.611D-01-0.568D-01-0.377D+00 Coeff: 0.139D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.92D-05 MaxDP=5.00D-04 DE=-5.93D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.563121450599738 Delta-E= -0.000001426848 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.563121450599738 IErMin= 8 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 6.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.537D-02 0.120D-01-0.169D-01 0.218D-01 0.215D-01 Coeff-Com: -0.510D+00 0.148D+01 Coeff: 0.122D-02-0.537D-02 0.120D-01-0.169D-01 0.218D-01 0.215D-01 Coeff: -0.510D+00 0.148D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=3.75D-04 DE=-1.43D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.563120731918843 Delta-E= -0.000000718681 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.563120731918843 IErMin= 9 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.650D-03-0.225D-02 0.601D-02-0.938D-02 0.424D-01 Coeff-Com: -0.119D+00-0.352D+00 0.143D+01 Coeff: -0.162D-03 0.650D-03-0.225D-02 0.601D-02-0.938D-02 0.424D-01 Coeff: -0.119D+00-0.352D+00 0.143D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=3.23D-04 DE=-7.19D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.563120180189230 Delta-E= -0.000000551730 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.563120180189230 IErMin=10 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-03 0.337D-02-0.732D-02 0.819D-02-0.101D-01 0.399D-01 Coeff-Com: -0.536D-01-0.137D+00-0.564D+00 0.172D+01 Coeff: -0.873D-03 0.337D-02-0.732D-02 0.819D-02-0.101D-01 0.399D-01 Coeff: -0.536D-01-0.137D+00-0.564D+00 0.172D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=3.98D-04 DE=-5.52D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.563119573649260 Delta-E= -0.000000606540 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.563119573649260 IErMin=11 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-03 0.172D-02-0.388D-02 0.774D-02-0.158D-01 0.426D-01 Coeff-Com: -0.956D-01 0.136D+00-0.459D+00 0.301D-01 0.136D+01 Coeff: -0.519D-03 0.172D-02-0.388D-02 0.774D-02-0.158D-01 0.426D-01 Coeff: -0.956D-01 0.136D+00-0.459D+00 0.301D-01 0.136D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=3.51D-04 DE=-6.07D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.563119110124831 Delta-E= -0.000000463524 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.563119110124831 IErMin=12 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 9.76D-09 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-03 0.219D-02-0.505D-02 0.932D-02-0.152D-01 0.313D-01 Coeff-Com: -0.549D-01 0.776D-01-0.599D-01-0.665D+00-0.107D-01 0.169D+01 Coeff: -0.596D-03 0.219D-02-0.505D-02 0.932D-02-0.152D-01 0.313D-01 Coeff: -0.549D-01 0.776D-01-0.599D-01-0.665D+00-0.107D-01 0.169D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=5.76D-04 DE=-4.64D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.563118541074914 Delta-E= -0.000000569050 Rises=F Damp=F DIIS: error= 8.59D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.563118541074914 IErMin=13 ErrMin= 8.59D-06 ErrMax= 8.59D-06 EMaxC= 1.00D-01 BMatC= 9.13D-09 BMatP= 9.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-03 0.109D-02-0.280D-02 0.737D-02-0.166D-01 0.356D-01 Coeff-Com: -0.763D-01 0.962D-01-0.366D-01-0.234D+00-0.416D+00 0.111D+01 Coeff-Com: 0.529D+00 Coeff: -0.319D-03 0.109D-02-0.280D-02 0.737D-02-0.166D-01 0.356D-01 Coeff: -0.763D-01 0.962D-01-0.366D-01-0.234D+00-0.416D+00 0.111D+01 Coeff: 0.529D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.21D-06 MaxDP=1.08D-04 DE=-5.69D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.563118441350298 Delta-E= -0.000000099725 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.563118441350298 IErMin=14 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 9.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-03 0.284D-02-0.642D-02 0.698D-02-0.291D-02-0.148D-02 Coeff-Com: 0.406D-01-0.351D-01-0.915D-01-0.385D-02-0.637D-01-0.918D+00 Coeff-Com: 0.126D+00 0.195D+01 Coeff: -0.666D-03 0.284D-02-0.642D-02 0.698D-02-0.291D-02-0.148D-02 Coeff: 0.406D-01-0.351D-01-0.915D-01-0.385D-02-0.637D-01-0.918D+00 Coeff: 0.126D+00 0.195D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=8.43D-04 DE=-9.97D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.563118065400659 Delta-E= -0.000000375950 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.563118065400659 IErMin=15 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 3.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-03 0.305D-02-0.701D-02 0.803D-02-0.393D-02-0.319D-03 Coeff-Com: 0.335D-01-0.293D-01-0.784D-01-0.333D-02-0.400D-01-0.831D+00 Coeff-Com: -0.199D-01 0.184D+01 0.125D+00 Coeff: -0.714D-03 0.305D-02-0.701D-02 0.803D-02-0.393D-02-0.319D-03 Coeff: 0.335D-01-0.293D-01-0.784D-01-0.333D-02-0.400D-01-0.831D+00 Coeff: -0.199D-01 0.184D+01 0.125D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=2.56D-05 DE=-3.76D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.563118039453116 Delta-E= -0.000000025948 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.563118039453116 IErMin=16 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 3.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.846D-03 0.177D-02-0.622D-03-0.571D-02 0.956D-02 Coeff-Com: -0.440D-01 0.876D-01 0.496D-01 0.238D-01-0.378D-01 0.414D+00 Coeff-Com: -0.985D-02-0.130D+01-0.860D-02 0.183D+01 Coeff: 0.180D-03-0.846D-03 0.177D-02-0.622D-03-0.571D-02 0.956D-02 Coeff: -0.440D-01 0.876D-01 0.496D-01 0.238D-01-0.378D-01 0.414D+00 Coeff: -0.985D-02-0.130D+01-0.860D-02 0.183D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.59D-04 DE=-2.59D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.563118012499444 Delta-E= -0.000000026954 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.563118012499444 IErMin=17 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 4.99D-10 BMatP= 4.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.620D-03 0.137D-02-0.468D-03-0.465D-02 0.824D-02 Coeff-Com: -0.346D-01 0.633D-01 0.433D-01 0.164D-01-0.276D-01 0.334D+00 Coeff-Com: -0.791D-02-0.101D+01-0.754D-01 0.138D+01 0.312D+00 Coeff: 0.127D-03-0.620D-03 0.137D-02-0.468D-03-0.465D-02 0.824D-02 Coeff: -0.346D-01 0.633D-01 0.433D-01 0.164D-01-0.276D-01 0.334D+00 Coeff: -0.791D-02-0.101D+01-0.754D-01 0.138D+01 0.312D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=8.55D-07 MaxDP=5.98D-06 DE=-2.70D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.563118010588937 Delta-E= -0.000000001911 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.563118010588937 IErMin=18 ErrMin= 5.88D-07 ErrMax= 5.88D-07 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 4.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.509D-03 0.122D-02-0.230D-02 0.403D-02-0.729D-02 Coeff-Com: 0.158D-01-0.284D-01 0.461D-02-0.175D-03 0.457D-02-0.891D-01 Coeff-Com: -0.684D-02 0.282D+00 0.392D-01-0.569D+00-0.823D-01 0.143D+01 Coeff: 0.136D-03-0.509D-03 0.122D-02-0.230D-02 0.403D-02-0.729D-02 Coeff: 0.158D-01-0.284D-01 0.461D-02-0.175D-03 0.457D-02-0.891D-01 Coeff: -0.684D-02 0.282D+00 0.392D-01-0.569D+00-0.823D-01 0.143D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=2.09D-05 DE=-1.91D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.563118010147150 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.563118010147150 IErMin=19 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 7.59D-12 BMatP= 2.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-04 0.847D-04-0.183D-03 0.413D-05 0.119D-02-0.172D-02 Coeff-Com: 0.457D-02-0.723D-02-0.864D-02-0.544D-03 0.522D-03-0.598D-01 Coeff-Com: 0.712D-03 0.189D+00 0.833D-02-0.296D+00-0.516D-01 0.305D+00 Coeff-Com: 0.917D+00 Coeff: -0.164D-04 0.847D-04-0.183D-03 0.413D-05 0.119D-02-0.172D-02 Coeff: 0.457D-02-0.723D-02-0.864D-02-0.544D-03 0.522D-03-0.598D-01 Coeff: 0.712D-03 0.189D+00 0.833D-02-0.296D+00-0.516D-01 0.305D+00 Coeff: 0.917D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=4.18D-06 DE=-4.42D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.563118010094854 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.563118010094854 IErMin=20 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 7.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-04 0.763D-04-0.180D-03 0.335D-03-0.529D-03 0.995D-03 Coeff-Com: -0.153D-02 0.171D-02-0.113D-02 0.326D-03 0.177D-02 0.428D-02 Coeff-Com: 0.405D-03-0.157D-01-0.320D-02 0.346D-01 0.145D-01-0.111D+00 Coeff-Com: -0.348D+00 0.142D+01 Coeff: -0.196D-04 0.763D-04-0.180D-03 0.335D-03-0.529D-03 0.995D-03 Coeff: -0.153D-02 0.171D-02-0.113D-02 0.326D-03 0.177D-02 0.428D-02 Coeff: 0.405D-03-0.157D-01-0.320D-02 0.346D-01 0.145D-01-0.111D+00 Coeff: -0.348D+00 0.142D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.39D-06 DE=-5.23D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.563118010083940 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.563118010083940 IErMin=20 ErrMin= 5.01D-08 ErrMax= 5.01D-08 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-05 0.180D-04-0.792D-04 0.138D-03-0.398D-03 0.284D-03 Coeff-Com: 0.756D-04 0.776D-03 0.870D-05-0.542D-03 0.429D-02-0.979D-03 Coeff-Com: -0.118D-01 0.181D-03 0.226D-01-0.223D-02-0.242D-01 0.145D+00 Coeff-Com: -0.759D+00 0.163D+01 Coeff: -0.292D-05 0.180D-04-0.792D-04 0.138D-03-0.398D-03 0.284D-03 Coeff: 0.756D-04 0.776D-03 0.870D-05-0.542D-03 0.429D-02-0.979D-03 Coeff: -0.118D-01 0.181D-03 0.226D-01-0.223D-02-0.242D-01 0.145D+00 Coeff: -0.759D+00 0.163D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=8.69D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.563118010080530 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.563118010080530 IErMin=20 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 2.89D-14 BMatP= 1.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-06 0.187D-04-0.331D-04 0.104D-03 0.229D-04-0.127D-03 Coeff-Com: -0.326D-03-0.181D-03 0.113D-03-0.200D-02 0.383D-03 0.639D-02 Coeff-Com: -0.217D-04-0.127D-01-0.404D-04 0.220D-01-0.355D-01 0.193D+00 Coeff-Com: -0.766D+00 0.160D+01 Coeff: 0.363D-06 0.187D-04-0.331D-04 0.104D-03 0.229D-04-0.127D-03 Coeff: -0.326D-03-0.181D-03 0.113D-03-0.200D-02 0.383D-03 0.639D-02 Coeff: -0.217D-04-0.127D-01-0.404D-04 0.220D-01-0.355D-01 0.193D+00 Coeff: -0.766D+00 0.160D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=3.69D-07 DE=-3.41D-12 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.563118010081212 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.22D-09 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.563118010080530 IErMin=20 ErrMin= 7.22D-09 ErrMax= 7.22D-09 EMaxC= 1.00D-01 BMatC= 4.52D-15 BMatP= 2.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-2.10D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.20D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.21D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.45D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.65D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.224D-04-0.298D-04 0.639D-04-0.731D-04-0.663D-04 0.198D-03 Coeff-Com: -0.517D-04 0.524D-03-0.434D-04-0.274D-02 0.522D-02-0.248D-01 Coeff-Com: 0.150D+00-0.659D+00 0.153D+01 Coeff: -0.224D-04-0.298D-04 0.639D-04-0.731D-04-0.663D-04 0.198D-03 Coeff: -0.517D-04 0.524D-03-0.434D-04-0.274D-02 0.522D-02-0.248D-01 Coeff: 0.150D+00-0.659D+00 0.153D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.93D-09 MaxDP=1.41D-07 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 24 Pass 2 IDiag 1: RMSDP=9.93D-09 MaxDP=1.41D-07 DE= 6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.563118010081 A.U. after 24 cycles Convg = 0.9933D-08 -V/T = 1.0045 KE=-1.246226046943D+02 PE=-9.024471502954D+02 EE= 4.882068396939D+02 Leave Link 502 at Fri May 8 12:17:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:17:46 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:17:46 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.8046639950 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 12:17:46 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 2.228D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:17:46 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 12:17:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.831024265858 Leave Link 401 at Fri May 8 12:17:47 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 12:17:49 2009, MaxMem= 157286400 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000080 CU -0.000204 UV -0.000118 TOTAL -230.515646 ITN= 1 MaxIt= 64 E= -230.5152438425 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5155877596 DE=-3.44D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5155908850 DE=-3.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5155643967 DE= 2.65D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5155486585 DE= 1.57D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5155377527 DE= 1.09D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5155320094 DE= 5.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5155283916 DE= 3.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5155264423 DE= 1.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5155252763 DE= 1.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5155246371 DE= 6.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5155242661 DE= 3.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5155240607 DE= 2.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5155239432 DE= 1.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5155238776 DE= 6.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5155238400 DE= 3.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5155238186 DE= 2.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5155238061 DE= 1.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5155237987 DE= 7.46D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5428243982 ( 4) 0.8430381 ( 20) 0.2592529 ( 6)-0.2530794 ( 47)-0.1645776 ( 37) 0.1413176 ( 22) 0.1337384 ( 5)-0.1058549 ( 137)-0.0997302 ( 7)-0.0983256 ( 58) 0.0917275 ( 24) 0.0745852 ( 106) 0.0634957 ( 113) 0.0629827 ( 71)-0.0622492 ( 21)-0.0591052 ( 32)-0.0591024 ( 70)-0.0560591 ( 1) 0.0459429 ( 66) 0.0402641 ( 45) 0.0370065 ( 166)-0.0367315 ( 26) 0.0341551 ( 125)-0.0335104 ( 149) 0.0299885 ( 109)-0.0299491 ( 108)-0.0295036 ( 2)-0.0291210 ( 19)-0.0289945 ( 76) 0.0275378 ( 107)-0.0265772 ( 39)-0.0248779 ( 154)-0.0246149 ( 72)-0.0245855 ( 173)-0.0236847 ( 63) 0.0226783 ( 52)-0.0226288 ( 68) 0.0224123 ( 9)-0.0223612 ( 132) 0.0219150 ( 99)-0.0218870 ( 13) 0.0210834 ( 168)-0.0204171 ( 74)-0.0196642 ( 28) 0.0179744 ( 123)-0.0178655 ( 103) 0.0175653 ( 86)-0.0174483 ( 151) 0.0157470 ( 114) 0.0154813 ( 150) 0.0154639 ( ( 2) EIGENVALUE -230.5155237940 ( 1) 0.7861170 ( 3)-0.2546107 ( 13)-0.2496321 ( 2) 0.2384969 ( 9)-0.2247174 ( 31)-0.1982669 ( 64) 0.1305423 ( 23) 0.0858767 ( 17) 0.0804785 ( 101)-0.0802385 ( 67) 0.0709048 ( 36) 0.0674198 ( 30)-0.0658868 ( 41) 0.0643108 ( 78)-0.0630474 ( 48)-0.0595257 ( 69)-0.0565132 ( 43)-0.0523476 ( 6)-0.0494324 ( 105)-0.0491276 ( 88) 0.0430875 ( 4)-0.0422368 ( 62)-0.0419660 ( 33) 0.0411061 ( 73) 0.0406943 ( 20)-0.0381561 ( 57)-0.0372703 ( 160) 0.0364248 ( 85) 0.0362165 ( 84) 0.0359989 ( 152) 0.0343954 ( 171) 0.0318687 ( 42)-0.0314876 ( 135) 0.0286991 ( 50)-0.0274810 ( 38)-0.0265044 ( 142)-0.0259360 ( 55)-0.0246576 ( 120)-0.0245660 ( 95)-0.0244674 ( 126)-0.0241886 ( 14)-0.0234966 ( 51)-0.0234522 ( 34)-0.0232282 ( 116) 0.0230542 ( 60)-0.0226836 ( 46) 0.0214776 ( 53)-0.0208009 ( 93) 0.0206949 ( 90)-0.0197662 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191857D+01 2 0.814897D-02 0.170035D+01 3 0.601555D-02 0.273731D-01 0.167336D+01 4 0.361287D-01 0.959614D-01 0.423406D+00 0.337389D+00 5 0.140246D-02 0.443709D+00 -0.125301D-01 0.477979D-01 0.285174D+00 6 -0.926924D-03 0.942396D-02 -0.633357D-01 0.272818D-01 -0.206821D-02 6 6 0.851618D-01 Density Matrix for State 1 1 2 3 4 5 1 0.190480D+01 2 -0.814924D-02 0.948773D+00 3 -0.601576D-02 -0.273731D-01 0.180137D+01 4 -0.361285D-01 -0.959621D-01 -0.423407D+00 0.103664D+01 5 -0.140229D-02 -0.443709D+00 0.125307D-01 -0.477975D-01 0.208371D+00 6 0.926899D-03 -0.942417D-02 0.633356D-01 -0.272818D-01 0.206841D-02 6 6 0.100047D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191168D+01 2 -0.137065D-06 0.132456D+01 3 -0.106281D-06 -0.102992D-07 0.173736D+01 4 0.106730D-06 -0.343251D-06 -0.348904D-06 0.687014D+00 5 0.808770D-07 -0.121971D-06 0.273279D-06 0.188669D-06 0.246772D+00 6 -0.121594D-07 -0.105496D-06 -0.298142D-07 -0.677157D-08 0.980374D-07 6 6 0.926045D-01 MCSCF converged. Leave Link 510 at Fri May 8 12:20:23 2009, MaxMem= 157286400 cpu: 153.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:20:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:20:23 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0273006 Derivative Coupling 0.0006214184 0.0007456249 0.0032094756 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001693138 0.0002489097 0.0007012914 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0103236086 0.0092745268 0.0388876223 -0.0365991403 -0.0068946046 -0.0101277521 0.0312206634 -0.0038342186 -0.0293623205 0.0307968583 -0.0143675524 -0.0374169381 0.0012419853 -0.0051144025 0.0014701917 -0.0562622399 0.0011762637 -0.0176193916 -0.0009913249 0.0069713359 -0.0016102414 0.0168388767 0.0111596184 0.0448851611 0.0006458553 0.0017305048 0.0037982113 0.0019941252 -0.0010960062 0.0031846901 Unscaled Gradient Difference 0.0009635440 -0.0004926430 -0.0006768127 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000578935 0.0010472998 -0.0002589500 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0084576363 -0.0193056320 0.0021975853 0.0215440553 0.0058622317 -0.0078057462 0.0250567819 0.0070323935 -0.0034702613 -0.0037551519 -0.0162019232 0.0932121427 0.0016315952 0.0103987040 -0.0029552845 -0.0423020294 -0.0613205735 -0.0616099586 0.0017582262 0.0104347390 -0.0040057113 -0.0245758780 0.0940509542 -0.0180935234 0.0114183521 -0.0099782394 0.0205375262 -0.0002550252 -0.0215273111 -0.0170710061 Gradient of iOther State -0.0488832386 -0.0127330077 0.0092825539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0085620039 -0.0066819729 0.0021336106 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0084993487 0.0027341553 -0.0083922510 0.0462915160 -0.0061580436 -0.0296920177 0.0338033635 -0.0015661841 0.0070434161 -0.0591348390 -0.0317238627 -0.0168310985 -0.0014084142 0.0014763579 0.0001700953 -0.0227096860 0.0015756487 0.0337642181 -0.0033314357 0.0034554586 0.0000682169 0.0302389651 0.0558829853 0.0044293855 0.0057758688 -0.0030340165 -0.0004432007 0.0022965475 -0.0032275185 -0.0015329284 Gradient of iVec State. -0.0479196946 -0.0132256507 0.0086057411 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0086198974 -0.0056346731 0.0018746606 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0169569850 -0.0165714767 -0.0061946658 0.0678355713 -0.0002958119 -0.0374977640 0.0588601455 0.0054662094 0.0035731547 -0.0628899909 -0.0479257859 0.0763810442 0.0002231809 0.0118750619 -0.0027851892 -0.0650117154 -0.0597449248 -0.0278457405 -0.0015732095 0.0138901976 -0.0039374944 0.0056630870 0.1499339395 -0.0136641379 0.0171942209 -0.0130122559 0.0200943255 0.0020415224 -0.0247548296 -0.0186039345 The angle between DerCp and UGrDif has cos= 0.000 and it is: 1.571 rad or : 89.99 degrees. The length**2 of DerCp is:0.0136 and GrDif is:0.0314 But the length of DerCp is:0.1167 and GrDif is:0.1773 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1167) and UGrDif(L=0.1773) is 89.99 degs Angle of Force (L=0.2415) and UGrDif(L=0.1773) is 32.78 degs Angle of Force (L=0.2415) and DerCp (L=0.1167) is 88.81 degs Projected Gradient of iVec State. -0.0490493857 -0.0126932952 0.0092441563 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0085464067 -0.0068444176 0.0021413242 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0068338373 0.0051388788 -0.0103652069 0.0447246381 -0.0067147507 -0.0281293607 0.0288420387 -0.0024227532 0.0087956927 -0.0599004748 -0.0287634159 -0.0287548845 -0.0016978266 0.0001861421 0.0005360612 -0.0141825531 0.0104169430 0.0434470552 -0.0035442024 0.0016458806 0.0007175362 0.0330860677 0.0417710872 0.0051434506 0.0040927604 -0.0016608132 -0.0035826709 0.0022486938 -0.0000594859 0.0008068465 Projected Ivec Gradient: RMS= 0.01294 MAX= 0.05990 Leave Link 1003 at Fri May 8 12:21:16 2009, MaxMem= 157286400 cpu: 53.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.149933940 RMS 0.023911264 Leave Link 716 at Fri May 8 12:21:16 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 12:21:17 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.346184639 ECS= 1.965341466 EG= 0.235623129 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.547149234 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 117.8315710684 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:21:19 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 12:21:19 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 12:21:19 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 12:21:20 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= 0.284384021236150 DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.284384021236150 IErMin= 1 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.15D-04 MaxDP=3.82D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.283949896949423 Delta-E= -0.000434124287 Rises=F Damp=F DIIS: error= 5.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.283949896949423 IErMin= 2 ErrMin= 5.80D-04 ErrMax= 5.80D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: -0.486D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.483D+00 0.148D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.02D-04 MaxDP=2.62D-03 DE=-4.34D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.283843458745821 Delta-E= -0.000106438204 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.283843458745821 IErMin= 3 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.256D+00-0.942D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.255D+00-0.941D+00 0.169D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=1.05D-03 DE=-1.06D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.283831643769616 Delta-E= -0.000011814976 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.283831643769616 IErMin= 4 ErrMin= 4.43D-05 ErrMax= 4.43D-05 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D+00 0.455D+00-0.943D+00 0.161D+01 Coeff: -0.119D+00 0.455D+00-0.943D+00 0.161D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=8.14D-05 MaxDP=4.10D-04 DE=-1.18D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.283830003631621 Delta-E= -0.000001640138 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.283830003631621 IErMin= 5 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 9.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-01-0.971D-01 0.237D+00-0.724D+00 0.156D+01 Coeff: 0.240D-01-0.971D-01 0.237D+00-0.724D+00 0.156D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=6.59D-05 MaxDP=3.95D-04 DE=-1.64D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.283828985769674 Delta-E= -0.000001017862 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.283828985769674 IErMin= 6 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-02 0.353D-01-0.117D+00 0.665D+00-0.279D+01 0.322D+01 Coeff: -0.763D-02 0.353D-01-0.117D+00 0.665D+00-0.279D+01 0.322D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=8.20D-04 DE=-1.02D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.283827285264664 Delta-E= -0.000001700505 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.283827285264664 IErMin= 7 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-02 0.171D-01-0.228D-01-0.605D-01 0.836D+00-0.212D+01 Coeff-Com: 0.236D+01 Coeff: -0.558D-02 0.171D-01-0.228D-01-0.605D-01 0.836D+00-0.212D+01 Coeff: 0.236D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=9.20D-04 DE=-1.70D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.283825895813422 Delta-E= -0.000001389451 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.283825895813422 IErMin= 8 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 9.94D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.110D-01-0.358D-01 0.113D+00-0.299D+00 0.629D+00 Coeff-Com: -0.154D+01 0.212D+01 Coeff: -0.178D-02 0.110D-01-0.358D-01 0.113D+00-0.299D+00 0.629D+00 Coeff: -0.154D+01 0.212D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=8.02D-04 DE=-1.39D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.283825155843829 Delta-E= -0.000000739970 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.283825155843829 IErMin= 9 ErrMin= 7.90D-06 ErrMax= 7.90D-06 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 9.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-02 0.177D-01-0.401D-01 0.100D+00-0.177D+00 0.234D+00 Coeff-Com: -0.164D+00-0.609D+00 0.164D+01 Coeff: -0.414D-02 0.177D-01-0.401D-01 0.100D+00-0.177D+00 0.234D+00 Coeff: -0.164D+00-0.609D+00 0.164D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=8.29D-05 MaxDP=4.99D-04 DE=-7.40D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.283824921289977 Delta-E= -0.000000234554 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.283824921289977 IErMin=10 ErrMin= 4.32D-06 ErrMax= 4.32D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 4.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-02-0.225D-01 0.464D-01-0.864D-01 0.784D-01 0.320D-01 Coeff-Com: -0.540D-01-0.114D+00-0.351D+00 0.147D+01 Coeff: 0.588D-02-0.225D-01 0.464D-01-0.864D-01 0.784D-01 0.320D-01 Coeff: -0.540D-01-0.114D+00-0.351D+00 0.147D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=3.00D-04 DE=-2.35D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.283824864421362 Delta-E= -0.000000056869 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.283824864421362 IErMin=11 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.508D-02-0.976D-02 0.165D-01-0.260D-01 0.586D-02 Coeff-Com: 0.547D-01-0.462D-01-0.141D-02-0.347D+00 0.135D+01 Coeff: -0.136D-02 0.508D-02-0.976D-02 0.165D-01-0.260D-01 0.586D-02 Coeff: 0.547D-01-0.462D-01-0.141D-02-0.347D+00 0.135D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=8.15D-05 DE=-5.69D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.283824859327439 Delta-E= -0.000000005094 Rises=F Damp=F DIIS: error= 5.83D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.283824859327439 IErMin=12 ErrMin= 5.83D-07 ErrMax= 5.83D-07 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.570D-02 0.116D-01-0.216D-01 0.344D-01-0.153D-01 Coeff-Com: -0.225D-01 0.291D-01-0.130D-01 0.316D-01-0.414D+00 0.138D+01 Coeff: 0.146D-02-0.570D-02 0.116D-01-0.216D-01 0.344D-01-0.153D-01 Coeff: -0.225D-01 0.291D-01-0.130D-01 0.316D-01-0.414D+00 0.138D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=2.34D-05 DE=-5.09D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.283824858803072 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.283824858803072 IErMin=13 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.692D-03-0.153D-02 0.345D-02-0.778D-02 0.399D-02 Coeff-Com: 0.881D-02-0.107D-01 0.813D-02-0.296D-01 0.137D+00-0.628D+00 Coeff-Com: 0.152D+01 Coeff: -0.152D-03 0.692D-03-0.153D-02 0.345D-02-0.778D-02 0.399D-02 Coeff: 0.881D-02-0.107D-01 0.813D-02-0.296D-01 0.137D+00-0.628D+00 Coeff: 0.152D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=5.98D-06 DE=-5.24D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.283824858749000 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 8.48D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.283824858749000 IErMin=14 ErrMin= 8.48D-08 ErrMax= 8.48D-08 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 3.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.450D-03 0.961D-03-0.199D-02 0.384D-02-0.212D-02 Coeff-Com: -0.391D-02 0.583D-02-0.414D-02 0.115D-01-0.506D-01 0.247D+00 Coeff-Com: -0.824D+00 0.162D+01 Coeff: 0.107D-03-0.450D-03 0.961D-03-0.199D-02 0.384D-02-0.212D-02 Coeff: -0.391D-02 0.583D-02-0.414D-02 0.115D-01-0.506D-01 0.247D+00 Coeff: -0.824D+00 0.162D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=1.18D-06 DE=-5.41D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.283824858744779 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.283824858744779 IErMin=15 ErrMin= 2.48D-08 ErrMax= 2.48D-08 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 4.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-04 0.215D-03-0.468D-03 0.104D-02-0.208D-02 0.127D-02 Coeff-Com: 0.148D-02-0.239D-02 0.175D-02-0.463D-02 0.188D-01-0.907D-01 Coeff-Com: 0.320D+00-0.811D+00 0.157D+01 Coeff: -0.515D-04 0.215D-03-0.468D-03 0.104D-02-0.208D-02 0.127D-02 Coeff: 0.148D-02-0.239D-02 0.175D-02-0.463D-02 0.188D-01-0.907D-01 Coeff: 0.320D+00-0.811D+00 0.157D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=3.70D-07 DE=-4.22D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.283824858744453 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.48D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.283824858744453 IErMin=16 ErrMin= 5.48D-09 ErrMax= 5.48D-09 EMaxC= 1.00D-01 BMatC= 2.38D-15 BMatP= 2.98D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.44D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.562D-05 0.245D-04-0.129D-03 0.474D-03-0.396D-03-0.279D-03 Coeff-Com: 0.593D-03-0.281D-03 0.748D-03-0.350D-02 0.202D-01-0.805D-01 Coeff-Com: 0.233D+00-0.664D+00 0.149D+01 Coeff: -0.562D-05 0.245D-04-0.129D-03 0.474D-03-0.396D-03-0.279D-03 Coeff: 0.593D-03-0.281D-03 0.748D-03-0.350D-02 0.202D-01-0.805D-01 Coeff: 0.233D+00-0.664D+00 0.149D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=8.43D-08 DE=-3.27D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.283824858744424 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.36D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.283824858744424 IErMin=16 ErrMin= 1.36D-09 ErrMax= 1.36D-09 EMaxC= 1.00D-01 BMatC= 2.42D-16 BMatP= 2.38D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.17D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.165D-05 0.228D-04-0.115D-03 0.138D-03-0.832D-04 0.229D-04 Coeff-Com: -0.709D-04 0.180D-03-0.499D-03 0.810D-03 0.189D-02-0.159D-01 Coeff-Com: 0.104D+00-0.566D+00 0.148D+01 Coeff: -0.165D-05 0.228D-04-0.115D-03 0.138D-03-0.832D-04 0.229D-04 Coeff: -0.709D-04 0.180D-03-0.499D-03 0.810D-03 0.189D-02-0.159D-01 Coeff: 0.104D+00-0.566D+00 0.148D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=3.08D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=5.15D-09 MaxDP=3.08D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.283824858744 A.U. after 18 cycles Convg = 0.5147D-08 -V/T = 1.0058 KE=-4.920943075553D+01 PE=-1.659010418266D+02 EE= 9.756272637244D+01 Leave Link 502 at Fri May 8 12:21:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:21:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.283824858744 ONIOM: gridpoint 2 method: high system: model energy: -230.515523794028 ONIOM: gridpoint 3 method: low system: real energy: 0.563118010081 ONIOM: extrapolated energy = -230.236230642691 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1172) and UGrDif(L=0.1772) is 90.00 degs Angle of Force (L=0.2368) and UGrDif(L=0.1772) is 30.93 degs Angle of Force (L=0.2368) and DerCp (L=0.1172) is 89.01 degs Conical Intersection: SCoef= 0.30814171 EDif= -0.02730060 (' Scaled Projected Gradient of iVec State. ') -0.0352888070 -0.0092939224 0.0065585858 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0062003888 -0.0047206233 0.0014963166 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0118704051 -0.0025166966 -0.0088322449 0.0510641269 -0.0049670611 -0.0305994206 0.0367614873 -0.0002933583 0.0075134992 -0.0608246684 -0.0338411063 -0.0004311862 -0.0011880009 0.0033389599 -0.0003598378 -0.0275788502 -0.0083896349 0.0244125221 -0.0030120571 0.0048992371 -0.0005234776 0.0122096776 0.0671668071 0.0024257178 0.0076010903 -0.0047096719 0.0027470789 0.0021852076 -0.0066729292 -0.0044075533 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:21:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035288807 0.009293922 -0.006558586 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.006200389 0.004720623 -0.001496317 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.011870405 0.002516697 0.008832245 26 6 -0.051064127 0.004967061 0.030599421 27 6 -0.036761487 0.000293358 -0.007513499 28 6 0.060824668 0.033841106 0.000431186 29 1 0.001188001 -0.003338960 0.000359838 30 6 0.027578850 0.008389635 -0.024412522 31 1 0.003012057 -0.004899237 0.000523478 32 6 -0.012209678 -0.067166807 -0.002425718 33 1 -0.007601090 0.004709672 -0.002747079 34 1 -0.002185208 0.006672929 0.004407553 ------------------------------------------------------------------- Cartesian Forces: Max 0.067166807 RMS 0.013202794 Leave Link 716 at Fri May 8 12:21:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060415622 RMS 0.007061351 Search for a local minimum. Step number 20 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- 0.00364 0.00467 0.00639 0.00724 0.00925 Eigenvalues --- 0.01257 0.01359 0.01654 0.01711 0.01940 Eigenvalues --- 0.02105 0.02237 0.02360 0.02643 0.02716 Eigenvalues --- 0.03089 0.03422 0.03570 0.03794 0.04232 Eigenvalues --- 0.04769 0.04787 0.04887 0.05025 0.05068 Eigenvalues --- 0.05489 0.05527 0.05914 0.06586 0.06871 Eigenvalues --- 0.06976 0.07235 0.07398 0.07746 0.08180 Eigenvalues --- 0.08272 0.09060 0.09222 0.09742 0.09960 Eigenvalues --- 0.10124 0.10714 0.11072 0.11928 0.12308 Eigenvalues --- 0.12713 0.13030 0.13408 0.15466 0.15950 Eigenvalues --- 0.15989 0.16056 0.16763 0.17839 0.18112 Eigenvalues --- 0.19138 0.20731 0.21548 0.23188 0.23702 Eigenvalues --- 0.27106 0.29130 0.29436 0.29771 0.30074 Eigenvalues --- 0.30184 0.30274 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.32892 0.33206 Eigenvalues --- 0.35444 0.36488 0.36494 0.36499 0.36601 Eigenvalues --- 0.39606 0.44520 0.46586 0.50371 0.82167 Eigenvalues --- 1.517461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 79.78 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.03116030 RMS(Int)= 0.00044136 Iteration 2 RMS(Cart)= 0.00070797 RMS(Int)= 0.00016489 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00016489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12211 0.00000 0.00000 0.00002 0.00002 2.12213 R2 2.12151 0.00000 0.00000 -0.00002 -0.00002 2.12149 R3 2.91519 0.00090 0.00000 0.00553 0.00549 2.92069 R4 3.04454 -0.02992 0.00000 -0.00179 -0.00211 3.04242 R5 2.12008 0.00000 0.00000 0.00003 0.00003 2.12011 R6 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 R7 2.85488 -0.00475 0.00000 -0.00910 -0.00890 2.84598 R8 2.12107 0.00000 0.00000 -0.00006 -0.00006 2.12101 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.89042 -0.00626 0.00000 -0.00497 -0.00459 2.88583 R11 2.11876 0.00000 0.00000 0.00002 0.00002 2.11877 R12 2.12405 0.00000 0.00000 0.00005 0.00005 2.12410 R13 2.88815 -0.00536 0.00000 -0.00585 -0.00563 2.88252 R14 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11844 R15 2.12304 0.00000 0.00000 -0.00005 -0.00005 2.12299 R16 2.89083 -0.00651 0.00000 -0.00588 -0.00550 2.88532 R17 2.12209 0.00000 0.00000 0.00005 0.00005 2.12213 R18 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R19 2.84625 -0.00518 0.00000 -0.01152 -0.01131 2.83494 R20 2.12065 0.00000 0.00000 0.00001 0.00001 2.12066 R21 2.11967 0.00000 0.00000 -0.00001 -0.00001 2.11965 R22 2.83011 -0.00018 0.00000 -0.00690 -0.00688 2.82323 R23 2.12152 0.00000 0.00000 -0.00004 -0.00004 2.12148 R24 2.12204 0.00000 0.00000 0.00003 0.00003 2.12207 R25 2.83612 0.00054 0.00000 0.00114 0.00080 2.83692 R26 2.64533 -0.01185 0.00000 -0.01356 -0.01358 2.63175 R27 2.66937 -0.01685 0.00000 -0.01473 -0.01496 2.65440 R28 3.02658 -0.06042 0.00000 -0.03138 -0.03149 2.99510 R29 2.02497 0.00068 0.00000 0.00068 0.00068 2.02566 R30 2.90538 -0.03954 0.00000 -0.03012 -0.03034 2.87504 R31 2.02599 0.00094 0.00000 0.00095 0.00095 2.02695 R32 2.89993 -0.04091 0.00000 -0.02692 -0.02698 2.87295 R33 2.02904 0.00054 0.00000 0.00040 0.00040 2.02944 R34 2.80988 -0.02401 0.00000 -0.01630 -0.01638 2.79350 R35 2.03216 0.00058 0.00000 0.00051 0.00051 2.03267 A1 1.82325 0.00169 0.00000 -0.00985 -0.00988 1.81336 A2 1.93160 -0.00342 0.00000 -0.00210 -0.00213 1.92947 A3 2.09707 -0.00067 0.00000 0.00231 0.00205 2.09912 A4 1.98341 -0.00270 0.00000 0.00032 0.00037 1.98377 A5 2.14038 -0.00361 0.00000 -0.00064 -0.00039 2.13999 A6 1.46043 0.00897 0.00000 0.01475 0.01459 1.47502 A7 1.82926 -0.00010 0.00000 -0.00712 -0.00703 1.82223 A8 1.94555 0.00188 0.00000 0.00437 0.00403 1.94959 A9 1.96069 -0.00288 0.00000 0.00086 0.00122 1.96191 A10 1.87609 -0.00043 0.00000 -0.00013 -0.00006 1.87603 A11 1.87511 0.00181 0.00000 -0.00277 -0.00309 1.87202 A12 1.96814 -0.00015 0.00000 0.00356 0.00364 1.97178 A13 1.88857 0.00096 0.00000 -0.00096 -0.00103 1.88754 A14 1.91653 0.00304 0.00000 0.00807 0.00805 1.92458 A15 1.94809 -0.00681 0.00000 -0.01868 -0.01865 1.92944 A16 1.88085 -0.00102 0.00000 0.00472 0.00471 1.88555 A17 1.88136 0.00103 0.00000 -0.00194 -0.00186 1.87949 A18 1.94596 0.00289 0.00000 0.00910 0.00894 1.95490 A19 1.83820 0.00194 0.00000 -0.00916 -0.00943 1.82877 A20 1.93677 0.00045 0.00000 0.00479 0.00460 1.94138 A21 2.05292 -0.00386 0.00000 0.00789 0.00859 2.06151 A22 1.85567 -0.00058 0.00000 -0.00024 -0.00012 1.85555 A23 1.85777 0.00189 0.00000 -0.00420 -0.00443 1.85334 A24 1.90941 0.00054 0.00000 -0.00066 -0.00092 1.90850 A25 1.80788 0.00146 0.00000 -0.01285 -0.01264 1.79523 A26 1.91682 0.00078 0.00000 0.00059 0.00038 1.91720 A27 2.13872 -0.00344 0.00000 0.02154 0.02114 2.15986 A28 1.83300 -0.00049 0.00000 -0.00535 -0.00540 1.82761 A29 1.80014 0.00172 0.00000 -0.01562 -0.01550 1.78464 A30 1.93390 0.00051 0.00000 0.00433 0.00424 1.93814 A31 1.87928 0.00027 0.00000 -0.00329 -0.00334 1.87594 A32 1.87709 0.00182 0.00000 -0.00041 -0.00064 1.87645 A33 2.11044 -0.00346 0.00000 0.00706 0.00754 2.11797 A34 1.85277 -0.00047 0.00000 0.00038 0.00044 1.85321 A35 1.88453 0.00052 0.00000 -0.00092 -0.00106 1.88347 A36 1.84471 0.00161 0.00000 -0.00340 -0.00356 1.84115 A37 1.96650 -0.00005 0.00000 0.00439 0.00436 1.97086 A38 1.92674 0.00280 0.00000 0.00471 0.00443 1.93117 A39 1.80818 -0.00485 0.00000 -0.02394 -0.02353 1.78466 A40 1.90495 -0.00083 0.00000 0.00510 0.00513 1.91008 A41 1.96203 0.00260 0.00000 0.00955 0.00929 1.97132 A42 1.89285 0.00031 0.00000 -0.00099 -0.00102 1.89182 A43 1.91818 -0.00263 0.00000 0.00121 0.00129 1.91947 A44 2.01467 -0.00137 0.00000 0.00561 0.00557 2.02024 A45 1.66948 0.00712 0.00000 -0.00757 -0.00761 1.66187 A46 1.86370 0.00119 0.00000 -0.00566 -0.00568 1.85802 A47 1.98292 -0.00026 0.00000 0.00757 0.00751 1.99043 A48 2.01298 -0.00391 0.00000 -0.00026 -0.00016 2.01282 A49 2.15895 0.00194 0.00000 0.00052 0.00040 2.15936 A50 2.11818 0.00106 0.00000 -0.00073 -0.00091 2.11727 A51 2.00061 -0.00301 0.00000 -0.00183 -0.00172 1.99889 A52 2.01918 0.00101 0.00000 0.00181 0.00177 2.02095 A53 2.18967 -0.00143 0.00000 0.00007 0.00009 2.18976 A54 2.07424 0.00044 0.00000 -0.00193 -0.00191 2.07233 A55 2.04461 -0.00388 0.00000 0.00022 0.00016 2.04477 A56 2.17773 -0.00088 0.00000 -0.00134 -0.00138 2.17634 A57 2.05944 0.00484 0.00000 0.00205 0.00201 2.06145 A58 2.09589 0.00792 0.00000 0.00243 0.00219 2.09808 A59 2.02067 0.00231 0.00000 0.00206 0.00190 2.02257 A60 2.14283 -0.00969 0.00000 -0.01132 -0.01141 2.13142 A61 2.14277 0.00071 0.00000 0.00241 0.00229 2.14506 A62 2.03548 0.00231 0.00000 0.00098 0.00095 2.03642 A63 2.09716 -0.00283 0.00000 -0.00609 -0.00616 2.09100 A64 1.93371 0.00406 0.00000 0.01254 0.01257 1.94628 A65 2.02189 -0.00083 0.00000 0.00880 0.00840 2.03029 A66 1.46849 0.00411 0.00000 0.00484 0.00491 1.47341 D1 -2.54626 0.00065 0.00000 0.00931 0.00935 -2.53691 D2 -0.52200 0.00099 0.00000 0.00725 0.00724 -0.51475 D3 1.70639 -0.00001 0.00000 0.01637 0.01655 1.72293 D4 -0.50130 -0.00130 0.00000 -0.00443 -0.00438 -0.50568 D5 1.52296 -0.00096 0.00000 -0.00650 -0.00649 1.51647 D6 -2.53184 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0.00000 -0.03825 -0.03789 -2.93647 D25 1.72030 0.00148 0.00000 0.03203 0.03183 1.75213 D26 -0.28070 0.00088 0.00000 0.03504 0.03496 -0.24574 D27 -2.49758 0.00305 0.00000 0.02456 0.02423 -2.47335 D28 -2.49126 -0.00066 0.00000 0.01875 0.01879 -2.47247 D29 1.79093 -0.00127 0.00000 0.02176 0.02192 1.81285 D30 -0.42595 0.00090 0.00000 0.01128 0.01119 -0.41476 D31 -0.43028 0.00039 0.00000 0.02853 0.02855 -0.40173 D32 -2.43128 -0.00022 0.00000 0.03153 0.03168 -2.39960 D33 1.63503 0.00195 0.00000 0.02105 0.02095 1.65598 D34 -0.93158 -0.00165 0.00000 0.07320 0.07332 -0.85826 D35 1.01885 -0.00118 0.00000 0.06113 0.06129 1.08014 D36 -2.94863 -0.00314 0.00000 0.09201 0.09236 -2.85627 D37 1.12327 -0.00010 0.00000 0.06312 0.06311 1.18638 D38 3.07370 0.00037 0.00000 0.05105 0.05108 3.12478 D39 -0.89379 -0.00159 0.00000 0.08193 0.08215 -0.81164 D40 3.12157 0.00048 0.00000 0.06034 0.06023 -3.10139 D41 -1.21118 0.00095 0.00000 0.04827 0.04820 -1.16299 D42 1.10451 -0.00101 0.00000 0.07915 0.07927 1.18378 D43 -0.65505 0.00087 0.00000 -0.03847 -0.03856 -0.69361 D44 1.33499 0.00135 0.00000 -0.03983 -0.03999 1.29500 D45 -2.83042 0.00265 0.00000 -0.03970 -0.03992 -2.87034 D46 -2.67593 -0.00051 0.00000 -0.02097 -0.02084 -2.69677 D47 -0.68589 -0.00003 0.00000 -0.02233 -0.02227 -0.70816 D48 1.43189 0.00127 0.00000 -0.02220 -0.02221 1.40968 D49 1.65374 -0.00102 0.00000 -0.00873 -0.00860 1.64514 D50 -2.63941 -0.00054 0.00000 -0.01009 -0.01003 -2.64944 D51 -0.52163 0.00076 0.00000 -0.00996 -0.00996 -0.53159 D52 -2.70551 -0.00217 0.00000 -0.02701 -0.02682 -2.73233 D53 -0.57079 -0.00123 0.00000 -0.01389 -0.01377 -0.58456 D54 1.45269 -0.00218 0.00000 -0.02563 -0.02538 1.42731 D55 1.40475 -0.00026 0.00000 -0.02716 -0.02715 1.37760 D56 -2.74371 0.00068 0.00000 -0.01404 -0.01410 -2.75781 D57 -0.72024 -0.00027 0.00000 -0.02578 -0.02571 -0.74595 D58 -0.57214 -0.00072 0.00000 -0.02557 -0.02550 -0.59764 D59 1.56259 0.00022 0.00000 -0.01245 -0.01245 1.55013 D60 -2.69712 -0.00073 0.00000 -0.02419 -0.02407 -2.72119 D61 1.55503 -0.00079 0.00000 0.00070 0.00070 1.55573 D62 -2.61962 -0.00222 0.00000 -0.00185 -0.00183 -2.62145 D63 -0.49820 -0.00299 0.00000 -0.00455 -0.00448 -0.50268 D64 -0.57295 0.00094 0.00000 0.00545 0.00544 -0.56751 D65 1.53559 -0.00048 0.00000 0.00290 0.00291 1.53850 D66 -2.62617 -0.00125 0.00000 0.00020 0.00026 -2.62591 D67 -2.68084 0.00013 0.00000 -0.00633 -0.00627 -2.68710 D68 -0.57230 -0.00130 0.00000 -0.00888 -0.00880 -0.58110 D69 1.54913 -0.00207 0.00000 -0.01158 -0.01145 1.53768 D70 1.70511 -0.00071 0.00000 0.01913 0.01917 1.72429 D71 -1.55440 -0.00103 0.00000 -0.00306 -0.00301 -1.55741 D72 -0.29543 -0.00139 0.00000 0.01940 0.01944 -0.27600 D73 2.72823 -0.00171 0.00000 -0.00280 -0.00274 2.72549 D74 -2.45534 0.00048 0.00000 0.02097 0.02099 -2.43435 D75 0.56833 0.00015 0.00000 -0.00122 -0.00119 0.56714 D76 3.04050 0.00156 0.00000 -0.01820 -0.01816 3.02233 D77 -0.08553 0.00069 0.00000 -0.01460 -0.01455 -0.10007 D78 0.00964 0.00165 0.00000 0.00259 0.00262 0.01226 D79 -3.11638 0.00077 0.00000 0.00618 0.00624 -3.11014 D80 -3.06395 0.00200 0.00000 0.01752 0.01740 -3.04654 D81 0.13584 0.00010 0.00000 -0.00197 -0.00197 0.13387 D82 -0.03024 0.00199 0.00000 -0.00264 -0.00273 -0.03297 D83 -3.11364 0.00009 0.00000 -0.02213 -0.02210 -3.13574 D84 0.75067 -0.00241 0.00000 -0.00396 -0.00393 0.74674 D85 -2.16471 -0.00360 0.00000 0.02951 0.02964 -2.13507 D86 -2.40540 -0.00161 0.00000 -0.00728 -0.00727 -2.41268 D87 0.96240 -0.00280 0.00000 0.02618 0.02629 0.98870 D88 -0.75322 0.00223 0.00000 0.00759 0.00764 -0.74558 D89 2.25465 0.00369 0.00000 -0.01600 -0.01587 2.23879 D90 2.33424 0.00382 0.00000 0.02561 0.02559 2.35983 D91 -0.94107 0.00528 0.00000 0.00202 0.00207 -0.93900 D92 3.09785 0.00001 0.00000 -0.00682 -0.00673 3.09112 D93 -1.17027 0.00092 0.00000 0.00525 0.00512 -1.16515 D94 -0.28633 0.00311 0.00000 -0.04075 -0.04052 -0.32685 D95 1.72873 0.00402 0.00000 -0.02869 -0.02867 1.70007 D96 3.11824 0.00248 0.00000 0.01072 0.01108 3.12932 D97 1.19329 -0.00396 0.00000 -0.00617 -0.00600 1.18729 D98 0.11493 0.00057 0.00000 0.03456 0.03474 0.14968 D99 -1.81002 -0.00586 0.00000 0.01767 0.01766 -1.79236 Item Value Threshold Converged? Maximum Force 0.060416 0.000450 NO RMS Force 0.007061 0.000300 NO Maximum Displacement 0.175574 0.001800 NO RMS Displacement 0.031117 0.001200 NO Predicted change in Energy=-4.743210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:21:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.032424 0.335227 0.822952 2 1 0 -3.344123 0.331226 1.901805 3 1 0 -3.732626 -0.395629 0.337258 4 6 0 -3.122019 1.762856 0.237627 5 1 0 -3.438344 1.608433 -0.827634 6 1 0 -3.920494 2.368793 0.742043 7 6 0 -1.785905 2.457262 0.210788 8 1 0 -1.350150 2.416965 1.244351 9 1 0 -1.914017 3.536176 -0.070444 10 6 0 -0.823521 1.731798 -0.727082 11 1 0 -0.836319 2.334685 -1.672316 12 1 0 -1.210385 0.711778 -0.997880 13 6 0 0.640171 1.623289 -0.311668 14 1 0 0.897660 2.676731 -0.027636 15 1 0 0.722808 1.041303 0.645709 16 6 0 1.770123 1.261391 -1.272658 17 1 0 1.386529 0.458055 -1.957200 18 1 0 1.963211 2.157726 -1.919703 19 6 0 3.116722 0.833734 -0.768348 20 1 0 3.937006 1.002554 -1.515329 21 1 0 3.367625 1.363814 0.187797 22 6 0 2.896192 -0.611805 -0.462108 23 1 0 3.112523 -1.233825 -1.371292 24 1 0 3.521233 -1.035295 0.369156 25 6 0 1.434004 -0.464845 -0.155318 26 6 0 0.420107 -0.757626 -1.064056 27 6 0 0.986419 -0.173414 1.143826 28 6 0 -1.056922 -0.697117 -0.492436 29 1 0 0.564657 -1.030263 -2.090608 30 6 0 -0.517167 -0.170667 1.375988 31 1 0 1.625483 0.078556 1.967603 32 6 0 -1.474880 0.437952 0.428564 33 1 0 -1.632787 -1.598860 -0.585030 34 1 0 -0.880414 -0.765445 2.195317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122985 0.000000 3 H 1.122644 1.768349 0.000000 4 C 1.545560 2.206441 2.245401 0.000000 5 H 2.123737 3.014958 2.336630 1.121913 0.000000 6 H 2.220496 2.414318 2.800210 1.122122 1.809559 7 C 2.536057 3.131710 3.456111 1.506028 2.128235 8 H 2.709475 2.959473 3.796010 2.140297 3.050803 9 H 3.506432 4.025751 4.351167 2.167681 2.571596 10 C 3.038465 3.902061 3.757879 2.492935 2.619662 11 H 3.879056 4.803880 4.458878 3.033034 2.830452 12 H 2.603276 3.620197 3.061151 2.507108 2.407649 13 C 4.053939 4.737455 4.859885 3.804639 4.111049 14 H 4.653139 5.216978 5.568850 4.130781 4.536759 15 H 3.825145 4.315312 4.691568 3.933176 4.450569 16 C 5.321073 6.090806 5.968064 5.144461 5.238951 17 H 5.222211 6.106314 5.674422 5.181388 5.087110 18 H 5.983313 6.790273 6.637473 5.538010 5.538152 19 C 6.371244 7.008904 7.046081 6.387264 6.600952 20 H 7.381452 8.071079 8.013129 7.313053 7.432078 21 H 6.513221 7.003686 7.316525 6.502092 6.885648 22 C 6.139767 6.739356 6.680340 6.507496 6.722307 23 H 6.710961 7.406133 7.104771 7.101988 7.161553 24 H 6.710789 7.165856 7.282077 7.209698 7.540378 25 C 4.641779 5.262697 5.190519 5.086689 5.337627 26 C 4.083516 4.914402 4.397717 4.538046 4.532303 27 C 4.063592 4.425244 4.792631 4.631372 5.161411 28 C 2.588163 3.467155 2.817566 3.293795 3.331529 29 H 4.826219 5.750789 4.976338 5.178202 4.958007 30 C 2.624557 2.918914 3.386553 3.437970 4.068713 31 H 4.803354 4.976459 5.620694 5.326205 5.982994 32 C 1.609981 2.382414 2.408445 2.122474 2.608304 33 H 2.771658 3.583049 2.589923 3.767719 3.688579 34 H 2.779571 2.712692 3.424070 3.905081 4.616984 6 7 8 9 10 6 H 0.000000 7 C 2.201483 0.000000 8 H 2.619408 1.122390 0.000000 9 H 2.459445 1.122301 1.816388 0.000000 10 C 3.486450 1.527116 2.152520 2.208198 0.000000 11 H 3.916941 2.112539 2.962725 2.273985 1.121207 12 H 3.621840 2.199731 2.820426 3.054908 1.124027 13 C 4.739804 2.618075 2.648111 3.200188 1.525364 14 H 4.888951 2.703060 2.595781 2.940409 2.084367 15 H 4.830297 2.913373 2.558901 3.700016 2.180017 16 C 6.137465 4.034359 4.172144 4.493646 2.691825 17 H 6.253106 4.331437 4.645070 4.891655 2.831948 18 H 6.461225 4.322567 4.588769 4.511406 3.060985 19 C 7.359354 5.256454 5.148837 5.753139 4.041501 20 H 8.288705 6.152021 6.129470 6.537691 4.880137 21 H 7.377930 5.268304 4.948013 5.716781 4.305591 22 C 7.536654 5.638616 5.487884 6.363746 4.404424 23 H 8.179753 6.334169 6.331295 7.050618 4.970147 24 H 8.191835 6.355214 6.034438 7.115725 5.266443 25 C 6.124166 4.363549 4.244457 5.217722 3.201339 26 C 5.645999 4.102099 4.305877 4.987197 2.803104 27 C 5.540942 3.934056 3.489946 4.862925 3.225835 28 C 4.373075 3.313012 3.577697 4.339754 2.451359 29 H 6.300324 4.794205 5.164477 5.574698 3.378642 30 C 4.293411 3.142197 2.721586 4.217113 2.852390 31 H 6.124136 4.514666 3.853005 5.351339 3.999019 32 C 3.131684 2.054696 2.144192 3.168729 1.853058 33 H 4.768332 4.136290 4.421919 5.168412 3.430506 34 H 4.601906 3.891544 3.354508 4.970509 3.844461 11 12 13 14 15 11 H 0.000000 12 H 1.796835 0.000000 13 C 2.130134 2.174005 0.000000 14 H 2.414260 3.040768 1.121033 0.000000 15 H 3.078467 2.558752 1.123436 1.777242 0.000000 16 C 2.846968 3.043190 1.526848 2.077127 2.196688 17 H 2.923005 2.780042 2.150023 2.980727 2.748790 18 H 2.816005 3.607247 2.149846 2.232640 3.060448 19 C 4.323951 4.334906 2.639178 2.978176 2.788093 20 H 4.958210 5.181499 3.564160 3.775410 3.873326 21 H 4.698485 4.773799 2.784924 2.805510 2.703470 22 C 4.906939 4.347746 3.179294 3.872643 2.946799 23 H 5.330875 4.755243 3.924083 4.690786 3.867200 24 H 5.874745 5.225826 3.978958 4.562862 3.495700 25 C 3.910629 3.014489 2.239402 3.189587 1.848223 26 C 3.392783 2.195912 2.506645 3.618981 2.500214 27 C 4.188507 3.193183 2.338053 3.082779 1.339085 28 C 3.260768 1.504662 2.880466 3.926739 2.735858 29 H 3.668866 2.716530 3.195571 4.255414 3.435671 30 C 3.958637 2.625741 2.721377 3.475567 1.881414 31 H 4.939595 4.151772 2.924400 3.355774 1.867915 32 C 2.901561 1.476375 2.535036 3.293812 2.289327 33 H 4.158044 2.384935 3.952633 4.999453 3.746200 34 H 4.956949 3.533777 3.781957 4.466726 2.869834 16 17 18 19 20 16 C 0.000000 17 H 1.122983 0.000000 18 H 1.122216 1.795230 0.000000 19 C 1.500183 2.132621 2.099801 0.000000 20 H 2.195739 2.645120 2.322457 1.122206 0.000000 21 H 2.166894 3.057148 2.654097 1.121672 1.831758 22 C 2.331070 2.378862 3.265784 1.493988 2.190599 23 H 2.835113 2.486926 3.622746 2.153684 2.387867 24 H 3.322153 3.492705 4.226309 2.225041 2.806595 25 C 2.083582 2.025037 3.204839 2.212159 3.204357 26 C 2.437721 1.791524 3.407723 3.145091 3.958593 27 C 2.917576 3.189860 3.971592 3.034624 4.142459 28 C 3.526568 3.074152 4.394135 4.454092 5.373500 29 H 2.715487 1.705392 3.485461 3.425769 3.979450 30 C 3.781244 3.889666 4.736588 4.337297 5.438365 31 H 3.452436 3.950342 4.421330 3.206168 4.281090 32 C 3.755296 3.725579 4.504714 4.761518 5.778062 33 H 4.498184 3.902566 5.368845 5.339378 6.217347 34 H 4.812511 4.886654 5.793490 5.226641 6.332633 21 22 23 24 25 21 H 0.000000 22 C 2.132533 0.000000 23 H 3.040322 1.122641 0.000000 24 H 2.410852 1.122951 1.798781 0.000000 25 C 2.683395 1.501236 2.210734 2.226434 0.000000 26 C 3.841289 2.552371 2.751411 3.427561 1.392663 27 C 2.991187 2.533465 3.459856 2.787155 1.404650 28 C 4.928161 3.954151 4.294731 4.670782 2.524344 29 H 4.333516 2.874574 2.655273 3.846011 2.195634 30 C 4.342584 3.901822 4.674665 4.250878 2.497701 31 H 2.802617 2.827507 3.883536 2.718376 2.199715 32 C 4.936096 4.582746 5.203709 5.209139 3.101221 33 H 5.863345 4.636921 4.823839 5.271812 3.297856 34 H 5.158461 4.620418 5.374348 4.773068 3.312458 26 27 28 29 30 26 C 0.000000 27 C 2.353031 0.000000 28 C 1.584937 2.669618 0.000000 29 H 1.071931 3.372483 2.301013 0.000000 30 C 2.678958 1.521406 2.014819 3.731828 0.000000 31 H 3.367950 1.072613 3.721392 4.338653 2.236753 32 C 2.692266 2.635026 1.520300 3.558314 1.478257 33 H 2.269695 3.446895 1.073934 2.723753 2.670194 34 H 3.509263 2.222881 2.694409 4.530730 1.075644 31 32 33 34 31 H 0.000000 32 C 3.479951 0.000000 33 H 4.466093 2.280550 0.000000 34 H 2.653999 2.218777 2.998496 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): 1.6339024 0.5703025 0.5030032 Leave Link 202 at Fri May 8 12:21:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 12:21:23 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= 459.285778056 ECS= 5.783695142 EG= 0.743615466 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 465.813088663 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 541.8211179063 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:21:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 12:21:24 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 12:21:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 12:21:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=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= 0.614716112406882 DIIS: error= 4.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.614716112406882 IErMin= 1 ErrMin= 4.18D-03 ErrMax= 4.18D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.58D-04 MaxDP=8.78D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.610571341429818 Delta-E= -0.004144770977 Rises=F Damp=F DIIS: error= 1.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.610571341429818 IErMin= 2 ErrMin= 1.72D-03 ErrMax= 1.72D-03 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: -0.477D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.469D+00 0.147D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.26D-04 MaxDP=5.72D-03 DE=-4.14D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.609500303994196 Delta-E= -0.001071037436 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.609500303994196 IErMin= 3 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: 0.219D+00-0.845D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.218D+00-0.841D+00 0.162D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.51D-04 MaxDP=3.70D-03 DE=-1.07D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.609284571644594 Delta-E= -0.000215732350 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.609284571644594 IErMin= 4 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.208D+00 0.841D+00-0.197D+01 0.234D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.207D+00 0.838D+00-0.196D+01 0.233D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.39D-04 MaxDP=3.80D-03 DE=-2.16D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.609168520807771 Delta-E= -0.000116050837 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.609168520807771 IErMin= 5 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 5.02D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.462D-01-0.195D+00 0.521D+00-0.116D+01 0.179D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.461D-01-0.194D+00 0.521D+00-0.116D+01 0.179D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.35D-04 MaxDP=2.61D-03 DE=-1.16D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.609123433340415 Delta-E= -0.000045087467 Rises=F Damp=F DIIS: error= 9.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.609123433340415 IErMin= 6 ErrMin= 9.12D-05 ErrMax= 9.12D-05 EMaxC= 1.00D-01 BMatC= 6.05D-07 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-02-0.183D-01 0.356D-01 0.764D-02-0.704D+00 0.167D+01 Coeff: 0.494D-02-0.183D-01 0.356D-01 0.764D-02-0.704D+00 0.167D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=1.85D-03 DE=-4.51D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.609107041823904 Delta-E= -0.000016391517 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.609107041823904 IErMin= 7 ErrMin= 4.01D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 6.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.509D-02 0.106D-01 0.283D-01-0.710D-01-0.360D+00 Coeff-Com: 0.140D+01 Coeff: 0.124D-02-0.509D-02 0.106D-01 0.283D-01-0.710D-01-0.360D+00 Coeff: 0.140D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.54D-05 MaxDP=8.40D-04 DE=-1.64D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.609103010149738 Delta-E= -0.000004031674 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.609103010149738 IErMin= 8 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 6.49D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.522D-02-0.159D-01 0.304D-01-0.828D-02-0.303D-01 Coeff-Com: -0.384D+00 0.140D+01 Coeff: -0.108D-02 0.522D-02-0.159D-01 0.304D-01-0.828D-02-0.303D-01 Coeff: -0.384D+00 0.140D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=5.96D-04 DE=-4.03D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.609101328013026 Delta-E= -0.000001682137 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.609101328013026 IErMin= 9 ErrMin= 2.95D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 4.29D-08 BMatP= 6.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-03 0.280D-02-0.513D-02 0.824D-02 0.555D-04 0.573D-02 Coeff-Com: -0.585D-01-0.382D+00 0.143D+01 Coeff: -0.902D-03 0.280D-02-0.513D-02 0.824D-02 0.555D-04 0.573D-02 Coeff: -0.585D-01-0.382D+00 0.143D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=4.91D-04 DE=-1.68D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.609100148864059 Delta-E= -0.000001179149 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.609100148864059 IErMin=10 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 4.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-03 0.139D-02-0.536D-02 0.919D-02-0.103D-01 0.203D-01 Coeff-Com: 0.201D-01-0.233D+00-0.371D+00 0.157D+01 Coeff: -0.259D-03 0.139D-02-0.536D-02 0.919D-02-0.103D-01 0.203D-01 Coeff: 0.201D-01-0.233D+00-0.371D+00 0.157D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=5.32D-04 DE=-1.18D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.609098996960597 Delta-E= -0.000001151903 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.609098996960597 IErMin=11 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-03 0.302D-02-0.754D-02 0.112D-01-0.113D-01 0.201D-01 Coeff-Com: -0.221D-01-0.370D-02-0.307D+00-0.890D-01 0.141D+01 Coeff: -0.720D-03 0.302D-02-0.754D-02 0.112D-01-0.113D-01 0.201D-01 Coeff: -0.221D-01-0.370D-02-0.307D+00-0.890D-01 0.141D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=5.13D-04 DE=-1.15D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.609098012876871 Delta-E= -0.000000984084 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.609098012876871 IErMin=12 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.433D-02-0.991D-02 0.116D-01-0.318D-02-0.492D-02 Coeff-Com: -0.994D-02 0.415D-01-0.332D-01-0.563D+00-0.823D-01 0.165D+01 Coeff: -0.109D-02 0.433D-02-0.991D-02 0.116D-01-0.318D-02-0.492D-02 Coeff: -0.994D-02 0.415D-01-0.332D-01-0.563D+00-0.823D-01 0.165D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=7.27D-04 DE=-9.84D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.609096910671156 Delta-E= -0.000001102206 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.609096910671156 IErMin=13 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-03 0.248D-02-0.572D-02 0.666D-02 0.145D-02-0.278D-02 Coeff-Com: -0.331D-01 0.213D-01 0.880D-01-0.200D+00-0.517D+00 0.966D+00 Coeff-Com: 0.673D+00 Coeff: -0.630D-03 0.248D-02-0.572D-02 0.666D-02 0.145D-02-0.278D-02 Coeff: -0.331D-01 0.213D-01 0.880D-01-0.200D+00-0.517D+00 0.966D+00 Coeff: 0.673D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=2.24D-04 DE=-1.10D-06 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.609096592044580 Delta-E= -0.000000318627 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.609096592044580 IErMin=14 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 8.42D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03-0.591D-03 0.147D-02-0.409D-02 0.408D-02 0.988D-02 Coeff-Com: 0.220D-01-0.320D-01-0.958D-01-0.154D-01-0.809D-01-0.928D+00 Coeff-Com: 0.124D+00 0.200D+01 Coeff: 0.129D-03-0.591D-03 0.147D-02-0.409D-02 0.408D-02 0.988D-02 Coeff: 0.220D-01-0.320D-01-0.958D-01-0.154D-01-0.809D-01-0.928D+00 Coeff: 0.124D+00 0.200D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=8.32D-05 MaxDP=1.21D-03 DE=-3.19D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.609095720249570 Delta-E= -0.000000871795 Rises=F Damp=F DIIS: error= 8.02D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.609095720249570 IErMin=15 ErrMin= 8.02D-06 ErrMax= 8.02D-06 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 8.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-04-0.261D-03 0.825D-03-0.348D-02 0.391D-02 0.920D-02 Coeff-Com: 0.216D-01-0.377D-01-0.768D-01-0.732D-02-0.568D-01-0.873D+00 Coeff-Com: 0.675D-02 0.191D+01 0.103D+00 Coeff: 0.376D-04-0.261D-03 0.825D-03-0.348D-02 0.391D-02 0.920D-02 Coeff: 0.216D-01-0.377D-01-0.768D-01-0.732D-02-0.568D-01-0.873D+00 Coeff: 0.675D-02 0.191D+01 0.103D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=3.34D-05 DE=-8.72D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.609095662500522 Delta-E= -0.000000057749 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.609095662500522 IErMin=16 ErrMin= 4.17D-06 ErrMax= 4.17D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 8.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03 0.983D-03-0.215D-02 0.378D-02-0.561D-02-0.218D-02 Coeff-Com: -0.141D-01 0.282D-01 0.879D-01 0.153D-01-0.434D-01 0.408D+00 Coeff-Com: -0.678D-01-0.115D+01 0.257D-01 0.171D+01 Coeff: -0.243D-03 0.983D-03-0.215D-02 0.378D-02-0.561D-02-0.218D-02 Coeff: -0.141D-01 0.282D-01 0.879D-01 0.153D-01-0.434D-01 0.408D+00 Coeff: -0.678D-01-0.115D+01 0.257D-01 0.171D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=3.63D-04 DE=-5.77D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.609095591527193 Delta-E= -0.000000070973 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.609095591527193 IErMin=17 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.438D-03-0.925D-03 0.164D-02-0.254D-02-0.390D-02 Coeff-Com: -0.897D-02 0.177D-01 0.624D-01 0.223D-01-0.298D-01 0.279D+00 Coeff-Com: -0.236D-01-0.808D+00-0.910D-01 0.112D+01 0.464D+00 Coeff: -0.110D-03 0.438D-03-0.925D-03 0.164D-02-0.254D-02-0.390D-02 Coeff: -0.897D-02 0.177D-01 0.624D-01 0.223D-01-0.298D-01 0.279D+00 Coeff: -0.236D-01-0.808D+00-0.910D-01 0.112D+01 0.464D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.01D-05 DE=-7.10D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.609095586224612 Delta-E= -0.000000005303 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.609095586224612 IErMin=18 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 8.57D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03-0.845D-03 0.193D-02-0.257D-02 0.143D-02-0.604D-03 Coeff-Com: 0.809D-03-0.832D-03-0.520D-02 0.419D-02 0.110D-01-0.837D-01 Coeff-Com: 0.980D-02 0.170D+00 0.526D-01-0.456D+00-0.152D+00 0.145D+01 Coeff: 0.208D-03-0.845D-03 0.193D-02-0.257D-02 0.143D-02-0.604D-03 Coeff: 0.809D-03-0.832D-03-0.520D-02 0.419D-02 0.110D-01-0.837D-01 Coeff: 0.980D-02 0.170D+00 0.526D-01-0.456D+00-0.152D+00 0.145D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=5.35D-05 DE=-5.30D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.609095584012380 Delta-E= -0.000000002212 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.609095584012380 IErMin=19 ErrMin= 4.93D-07 ErrMax= 4.93D-07 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 8.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-04-0.205D-03 0.417D-03-0.420D-03 0.324D-03 0.744D-03 Coeff-Com: 0.651D-03-0.274D-02-0.460D-02-0.381D-02 0.590D-02-0.617D-01 Coeff-Com: 0.726D-02 0.153D+00 0.148D-01-0.285D+00-0.104D+00 0.499D+00 Coeff-Com: 0.781D+00 Coeff: 0.497D-04-0.205D-03 0.417D-03-0.420D-03 0.324D-03 0.744D-03 Coeff: 0.651D-03-0.274D-02-0.460D-02-0.381D-02 0.590D-02-0.617D-01 Coeff: 0.726D-02 0.153D+00 0.148D-01-0.285D+00-0.104D+00 0.499D+00 Coeff: 0.781D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=1.03D-05 DE=-2.21D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.609095583769317 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.609095583769317 IErMin=20 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-04 0.163D-03-0.375D-03 0.496D-03 0.422D-04 0.553D-04 Coeff-Com: 0.179D-03 0.185D-03-0.274D-02 0.230D-02-0.225D-02 0.111D-02 Coeff-Com: -0.738D-03 0.987D-02-0.410D-02-0.771D-02 0.271D-01-0.135D+00 Coeff-Com: -0.245D+00 0.136D+01 Coeff: -0.392D-04 0.163D-03-0.375D-03 0.496D-03 0.422D-04 0.553D-04 Coeff: 0.179D-03 0.185D-03-0.274D-02 0.230D-02-0.225D-02 0.111D-02 Coeff: -0.738D-03 0.987D-02-0.410D-02-0.771D-02 0.271D-01-0.135D+00 Coeff: -0.245D+00 0.136D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=5.36D-06 DE=-2.43D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.609095583705425 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.609095583705425 IErMin=20 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 7.84D-13 BMatP= 4.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-05 0.213D-04-0.525D-04-0.715D-04-0.149D-03-0.147D-03 Coeff-Com: -0.110D-03 0.240D-02-0.102D-02 0.738D-03 0.825D-02-0.408D-03 Coeff-Com: -0.267D-01-0.127D-02 0.532D-01 0.273D-02-0.682D-01 0.761D-01 Coeff-Com: -0.530D+00 0.148D+01 Coeff: -0.354D-05 0.213D-04-0.525D-04-0.715D-04-0.149D-03-0.147D-03 Coeff: -0.110D-03 0.240D-02-0.102D-02 0.738D-03 0.825D-02-0.408D-03 Coeff: -0.267D-01-0.127D-02 0.532D-01 0.273D-02-0.682D-01 0.761D-01 Coeff: -0.530D+00 0.148D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.59D-06 DE=-6.39D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.609095583694625 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.59D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.609095583694625 IErMin=20 ErrMin= 4.59D-08 ErrMax= 4.59D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 7.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-06 0.643D-05 0.219D-04 0.385D-04 0.423D-04 0.156D-03 Coeff-Com: -0.858D-03 0.442D-03-0.297D-03-0.210D-02 0.110D-03 0.706D-02 Coeff-Com: 0.378D-03-0.159D-01-0.894D-03 0.248D-01-0.168D-01 0.148D+00 Coeff-Com: -0.761D+00 0.162D+01 Coeff: -0.425D-06 0.643D-05 0.219D-04 0.385D-04 0.423D-04 0.156D-03 Coeff: -0.858D-03 0.442D-03-0.297D-03-0.210D-02 0.110D-03 0.706D-02 Coeff: 0.378D-03-0.159D-01-0.894D-03 0.248D-01-0.168D-01 0.148D+00 Coeff: -0.761D+00 0.162D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=7.31D-07 DE=-1.08D-11 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.609095583694057 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.609095583694057 IErMin=20 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 1.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.90D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.91D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.02D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.56D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.96D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.913D-04-0.148D-03 0.171D-03 0.426D-03-0.379D-04-0.147D-02 Coeff-Com: -0.174D-03 0.373D-02 0.581D-03-0.817D-02 0.183D-02-0.985D-02 Coeff-Com: 0.157D+00-0.683D+00 0.154D+01 Coeff: 0.913D-04-0.148D-03 0.171D-03 0.426D-03-0.379D-04-0.147D-02 Coeff: -0.174D-03 0.373D-02 0.581D-03-0.817D-02 0.183D-02-0.985D-02 Coeff: 0.157D+00-0.683D+00 0.154D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.91D-07 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 3: E= 0.609095583693261 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.73D-09 at cycle 24 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.609095583693261 IErMin=16 ErrMin= 3.73D-09 ErrMax= 3.73D-09 EMaxC= 1.00D-01 BMatC= 1.88D-15 BMatP= 1.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.27D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.500D-04-0.478D-04-0.704D-04-0.211D-04 0.271D-03 0.475D-04 Coeff-Com: -0.669D-03 0.529D-04 0.510D-03-0.155D-02 0.107D-01-0.441D-01 Coeff-Com: 0.168D+00-0.617D+00 0.148D+01 Coeff: 0.500D-04-0.478D-04-0.704D-04-0.211D-04 0.271D-03 0.475D-04 Coeff: -0.669D-03 0.529D-04 0.510D-03-0.155D-02 0.107D-01-0.441D-01 Coeff: 0.168D+00-0.617D+00 0.148D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=1.04D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 25 Pass 2 IDiag 1: RMSDP=5.27D-09 MaxDP=1.04D-07 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.609095583693 A.U. after 25 cycles Convg = 0.5273D-08 -V/T = 1.0049 KE=-1.248114803126D+02 PE=-9.068200230478D+02 EE= 4.904194810377D+02 Leave Link 502 at Fri May 8 12:21:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:21:24 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:21:24 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.0694778418 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 12:21:25 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 2.122D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:21:25 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 12:21:25 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= -230.841690846479 Leave Link 401 at Fri May 8 12:21:26 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 12:21:28 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000057 CU -0.000181 UV -0.000088 TOTAL -230.520902 ITN= 1 MaxIt= 64 E= -230.5205751241 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5208697862 DE=-2.95D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5208804646 DE=-1.07D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5208628958 DE= 1.76D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5208531605 DE= 9.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5208459874 DE= 7.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5208426089 DE= 3.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5208404018 DE= 2.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5208393167 DE= 1.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5208386614 DE= 6.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5208383303 DE= 3.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5208381417 DE= 1.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5208380462 DE= 9.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5208379945 DE= 5.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5208379687 DE= 2.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5208379554 DE= 1.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5208379490 DE= 6.44D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5475605038 ( 4) 0.8441849 ( 20) 0.2556892 ( 6)-0.2543821 ( 47)-0.1621346 ( 37) 0.1397678 ( 22) 0.1323474 ( 5)-0.1056002 ( 137)-0.0976062 ( 7)-0.0975013 ( 58) 0.0903611 ( 24) 0.0741635 ( 1) 0.0668962 ( 113) 0.0624962 ( 106) 0.0622397 ( 71)-0.0619952 ( 21)-0.0598017 ( 32)-0.0577259 ( 70)-0.0562983 ( 66) 0.0396070 ( 45) 0.0368343 ( 166)-0.0356231 ( 26) 0.0346309 ( 125)-0.0328177 ( 149) 0.0294228 ( 109)-0.0291403 ( 108)-0.0288702 ( 19)-0.0286496 ( 76) 0.0278563 ( 107)-0.0264072 ( 9)-0.0259012 ( 2)-0.0255429 ( 39)-0.0247045 ( 72)-0.0242714 ( 154)-0.0242647 ( 173)-0.0230902 ( 52)-0.0225484 ( 63) 0.0225205 ( 68) 0.0223273 ( 99)-0.0221203 ( 132) 0.0215158 ( 168)-0.0198924 ( 74)-0.0193323 ( 28) 0.0180546 ( 123)-0.0176120 ( 103) 0.0174659 ( 86)-0.0173825 ( 13) 0.0169357 ( 151) 0.0153969 ( 150) 0.0152187 ( 114) 0.0151433 ( ( 2) EIGENVALUE -230.5208379458 ( 1) 0.7906418 ( 3)-0.2550459 ( 13)-0.2448468 ( 2) 0.2397720 ( 9)-0.2184979 ( 31)-0.1932363 ( 64) 0.1272970 ( 23) 0.0834979 ( 17) 0.0807961 ( 101)-0.0788139 ( 67) 0.0689019 ( 36) 0.0672981 ( 30)-0.0657590 ( 41) 0.0635414 ( 4)-0.0624890 ( 78)-0.0613604 ( 48)-0.0580181 ( 69)-0.0568765 ( 43)-0.0526740 ( 105)-0.0478507 ( 20)-0.0447537 ( 6)-0.0444873 ( 88) 0.0418181 ( 62)-0.0415262 ( 73) 0.0406389 ( 33) 0.0399687 ( 57)-0.0374693 ( 84) 0.0353881 ( 85) 0.0351237 ( 160) 0.0351122 ( 152) 0.0329096 ( 42)-0.0314926 ( 171) 0.0306066 ( 135) 0.0280640 ( 50)-0.0272221 ( 38)-0.0264279 ( 142)-0.0253970 ( 55)-0.0242538 ( 120)-0.0241436 ( 14)-0.0239830 ( 95)-0.0237994 ( 126)-0.0236518 ( 51)-0.0233979 ( 34)-0.0231805 ( 60)-0.0228205 ( 116) 0.0223228 ( 46) 0.0213780 ( 93) 0.0205955 ( 53)-0.0203987 ( 90)-0.0198826 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192144D+01 2 0.954755D-02 0.171015D+01 3 0.653052D-02 0.192049D-01 0.167741D+01 4 0.355501D-01 0.137901D+00 0.426196D+00 0.335259D+00 5 -0.163532D-03 0.435533D+00 -0.397680D-03 0.565935D-01 0.273207D+00 6 -0.938288D-03 0.132349D-01 -0.622310D-01 0.279006D-01 -0.187669D-02 6 6 0.825411D-01 Density Matrix for State 1 1 2 3 4 5 1 0.190740D+01 2 -0.954798D-02 0.953145D+00 3 -0.653084D-02 -0.192048D-01 0.180298D+01 4 -0.355499D-01 -0.137901D+00 -0.426197D+00 0.103498D+01 5 0.163572D-03 -0.435533D+00 0.398401D-03 -0.565929D-01 0.204138D+00 6 0.938243D-03 -0.132353D-01 0.622309D-01 -0.279006D-01 0.187703D-02 6 6 0.973500D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191442D+01 2 -0.211805D-06 0.133165D+01 3 -0.160396D-06 0.504270D-07 0.174020D+01 4 0.133874D-06 -0.451846D-06 -0.485200D-06 0.685119D+00 5 0.199179D-07 -0.184343D-06 0.360615D-06 0.325224D-06 0.238672D+00 6 -0.224743D-07 -0.178624D-06 -0.612789D-07 -0.124626D-07 0.170101D-06 6 6 0.899456D-01 MCSCF converged. Leave Link 510 at Fri May 8 12:24:02 2009, MaxMem= 157286400 cpu: 151.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:24:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:24:02 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0267226 Derivative Coupling 0.0006234763 0.0007349442 0.0030301039 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001665893 0.0002452589 0.0006805173 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0108570843 0.0088825663 0.0398592244 -0.0369554203 -0.0072681598 -0.0103407175 0.0327310293 -0.0032215467 -0.0304664625 0.0308380819 -0.0140658796 -0.0366218717 0.0012942670 -0.0050952493 0.0014495399 -0.0581893106 -0.0007281844 -0.0183013455 -0.0009323153 0.0074326642 -0.0016246068 0.0165671244 0.0132620218 0.0454188490 0.0010497218 0.0015431656 0.0041778016 0.0019496719 -0.0017216012 0.0027389679 Unscaled Gradient Difference 0.0010040035 -0.0001139515 -0.0010391010 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000859247 0.0010757075 -0.0003303524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0080796086 -0.0203912557 -0.0006965958 0.0248612949 0.0066459924 -0.0072028874 0.0233205241 0.0070366242 -0.0017959912 -0.0066928002 -0.0173042519 0.0963086023 0.0015113494 0.0111768758 -0.0031562054 -0.0387893259 -0.0610494025 -0.0593411129 0.0018601241 0.0101762574 -0.0037476152 -0.0272423074 0.0943185636 -0.0213601876 0.0120668702 -0.0099817773 0.0203869030 -0.0000652660 -0.0215893818 -0.0180254563 Gradient of iOther State -0.0488377148 -0.0116536344 0.0095013050 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0085573725 -0.0075733868 0.0025030856 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007165166 0.0042740240 -0.0052339667 0.0443700811 -0.0042314932 -0.0225628693 0.0292439122 -0.0028002532 -0.0000234968 -0.0529242050 -0.0267163677 -0.0172747662 -0.0016331734 0.0012413635 0.0001002912 -0.0201780098 0.0033232272 0.0278578730 -0.0031476307 0.0036699001 0.0002486243 0.0358415242 0.0467686582 0.0058936541 0.0057999884 -0.0027372641 0.0009219264 0.0021913387 -0.0035647735 -0.0019316606 Gradient of iVec State. -0.0478337113 -0.0117675859 0.0084622040 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0086432973 -0.0064976794 0.0021727332 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0087961252 -0.0161172317 -0.0059305626 0.0692313759 0.0024144992 -0.0297657567 0.0525644363 0.0042363709 -0.0018194880 -0.0596170052 -0.0440206197 0.0790338360 -0.0001218240 0.0124182393 -0.0030559142 -0.0589673357 -0.0577261753 -0.0314832399 -0.0012875066 0.0138461574 -0.0034989909 0.0085992168 0.1410872218 -0.0154665335 0.0178668586 -0.0127190414 0.0213088295 0.0021260727 -0.0251541553 -0.0199571169 The angle between DerCp and UGrDif has cos=-0.019 and it is: 1.590 rad or : 91.09 degrees. The length**2 of DerCp is:0.0142 and GrDif is:0.0320 But the length of DerCp is:0.1191 and GrDif is:0.1788 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1191) and UGrDif(L=0.1788) is 91.09 degs Angle of Force (L=0.2314) and UGrDif(L=0.1788) is 31.23 degs Angle of Force (L=0.2314) and DerCp (L=0.1191) is 88.82 degs Projected Gradient of iVec State. -0.0489904655 -0.0116939810 0.0093962628 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0085361932 -0.0077067809 0.0024899383 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009308138 0.0058338774 -0.0080126137 0.0443387133 -0.0044267995 -0.0210469152 0.0243893674 -0.0033273348 0.0023510989 -0.0544113097 -0.0238459737 -0.0250236570 -0.0018885807 0.0004025930 0.0003363825 -0.0118350962 0.0099493285 0.0355581438 -0.0032811864 0.0020419627 0.0007684890 0.0375889538 0.0356627016 0.0049420871 0.0044254413 -0.0017728793 -0.0015724947 0.0020587831 -0.0011167140 -0.0001867218 Projected Ivec Gradient: RMS= 0.01185 MAX= 0.05441 Leave Link 1003 at Fri May 8 12:24:56 2009, MaxMem= 157286400 cpu: 53.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.141087222 RMS 0.022914750 Leave Link 716 at Fri May 8 12:24:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 12:24:56 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.739091567 ECS= 2.005892226 EG= 0.233992797 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.978976591 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2633984254 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:25:00 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 12:25:00 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 12:25:01 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 12:25:01 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= 0.274290986350579 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.274290986350579 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.40D-04 MaxDP=3.38D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.273932744090573 Delta-E= -0.000358242260 Rises=F Damp=F DIIS: error= 6.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.273932744090573 IErMin= 2 ErrMin= 6.27D-04 ErrMax= 6.27D-04 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 Coeff-Com: -0.466D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.463D+00 0.146D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.32D-04 MaxDP=2.67D-03 DE=-3.58D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.273850965020557 Delta-E= -0.000081779070 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.273850965020557 IErMin= 3 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D-01 BMatC= 9.69D-07 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.238D+00-0.904D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.238D+00-0.903D+00 0.166D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=1.11D-03 DE=-8.18D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.273842385880798 Delta-E= -0.000008579140 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.273842385880798 IErMin= 4 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 9.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.437D+00-0.944D+00 0.162D+01 Coeff: -0.110D+00 0.437D+00-0.944D+00 0.162D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=3.06D-04 DE=-8.58D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.273841482278442 Delta-E= -0.000000903602 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.273841482278442 IErMin= 5 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 6.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-01-0.899D-01 0.228D+00-0.678D+00 0.152D+01 Coeff: 0.213D-01-0.899D-01 0.228D+00-0.678D+00 0.152D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=2.32D-04 DE=-9.04D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.273841087246780 Delta-E= -0.000000395032 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.273841087246780 IErMin= 6 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.534D-01-0.149D+00 0.600D+00-0.221D+01 0.272D+01 Coeff: -0.121D-01 0.534D-01-0.149D+00 0.600D+00-0.221D+01 0.272D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=3.91D-04 DE=-3.95D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.273840584165058 Delta-E= -0.000000503082 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.273840584165058 IErMin= 7 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 7.23D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.412D-02 0.257D-01-0.242D+00 0.139D+01-0.269D+01 Coeff-Com: 0.252D+01 Coeff: 0.283D-03-0.412D-02 0.257D-01-0.242D+00 0.139D+01-0.269D+01 Coeff: 0.252D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.38D-05 MaxDP=4.31D-04 DE=-5.03D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.273840157759736 Delta-E= -0.000000426405 Rises=F Damp=F DIIS: error= 9.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.273840157759736 IErMin= 8 ErrMin= 9.23D-06 ErrMax= 9.23D-06 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 7.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.472D-01 0.939D-01-0.133D+00-0.206D-01 0.580D+00 Coeff-Com: -0.182D+01 0.234D+01 Coeff: 0.125D-01-0.472D-01 0.939D-01-0.133D+00-0.206D-01 0.580D+00 Coeff: -0.182D+01 0.234D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.91D-05 MaxDP=4.66D-04 DE=-4.26D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.273839856630914 Delta-E= -0.000000301129 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.273839856630914 IErMin= 9 ErrMin= 5.17D-06 ErrMax= 5.17D-06 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 4.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-02-0.156D-01 0.318D-01-0.612D-01 0.141D+00-0.840D-01 Coeff-Com: 0.995D-01-0.887D+00 0.177D+01 Coeff: 0.406D-02-0.156D-01 0.318D-01-0.612D-01 0.141D+00-0.840D-01 Coeff: 0.995D-01-0.887D+00 0.177D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.24D-05 MaxDP=3.17D-04 DE=-3.01D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.273839744176996 Delta-E= -0.000000112454 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.273839744176996 IErMin=10 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 5.97D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.687D-02-0.143D-01 0.409D-01-0.176D+00 0.258D+00 Coeff-Com: -0.164D+00 0.725D-01-0.745D+00 0.172D+01 Coeff: -0.180D-02 0.687D-02-0.143D-01 0.409D-01-0.176D+00 0.258D+00 Coeff: -0.164D+00 0.725D-01-0.745D+00 0.172D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=2.30D-04 DE=-1.12D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.273839710067648 Delta-E= -0.000000034109 Rises=F Damp=F DIIS: error= 8.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.273839710067648 IErMin=11 ErrMin= 8.80D-07 ErrMax= 8.80D-07 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 5.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.573D-02-0.123D-01 0.223D-01-0.276D-01 0.389D-01 Coeff-Com: -0.346D-01 0.652D-02-0.389D-02-0.255D+00 0.126D+01 Coeff: -0.146D-02 0.573D-02-0.123D-01 0.223D-01-0.276D-01 0.389D-01 Coeff: -0.346D-01 0.652D-02-0.389D-02-0.255D+00 0.126D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.77D-06 MaxDP=6.21D-05 DE=-3.41D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.273839707377903 Delta-E= -0.000000002690 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.273839707377903 IErMin=12 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-03-0.379D-02 0.800D-02-0.123D-01 0.952D-02-0.922D-02 Coeff-Com: -0.369D-02 0.329D-01-0.311D-01 0.281D-01-0.385D+00 0.137D+01 Coeff: 0.960D-03-0.379D-02 0.800D-02-0.123D-01 0.952D-02-0.922D-02 Coeff: -0.369D-02 0.329D-01-0.311D-01 0.281D-01-0.385D+00 0.137D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=1.83D-05 DE=-2.69D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.273839707154281 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 9.64D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.273839707154281 IErMin=13 ErrMin= 9.64D-08 ErrMax= 9.64D-08 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 1.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.822D-03-0.178D-02 0.226D-02 0.145D-02-0.138D-02 Coeff-Com: 0.267D-02-0.788D-02 0.100D-01-0.228D-01 0.124D+00-0.544D+00 Coeff-Com: 0.144D+01 Coeff: -0.204D-03 0.822D-03-0.178D-02 0.226D-02 0.145D-02-0.138D-02 Coeff: 0.267D-02-0.788D-02 0.100D-01-0.228D-01 0.124D+00-0.544D+00 Coeff: 0.144D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=2.82D-06 DE=-2.24D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.273839707140525 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.273839707140525 IErMin=14 ErrMin= 4.68D-08 ErrMax= 4.68D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-04-0.403D-03 0.913D-03-0.157D-02 0.115D-02-0.104D-02 Coeff-Com: -0.768D-03 0.316D-02-0.188D-02 0.587D-02-0.409D-01 0.188D+00 Coeff-Com: -0.718D+00 0.157D+01 Coeff: 0.988D-04-0.403D-03 0.913D-03-0.157D-02 0.115D-02-0.104D-02 Coeff: -0.768D-03 0.316D-02-0.188D-02 0.587D-02-0.409D-01 0.188D+00 Coeff: -0.718D+00 0.157D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.02D-08 MaxDP=4.86D-07 DE=-1.38D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.273839707138734 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.273839707138734 IErMin=15 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-04 0.208D-03-0.479D-03 0.866D-03-0.762D-03 0.610D-03 Coeff-Com: 0.548D-03-0.186D-02 0.711D-03-0.284D-02 0.203D-01-0.943D-01 Coeff-Com: 0.369D+00-0.101D+01 0.172D+01 Coeff: -0.504D-04 0.208D-03-0.479D-03 0.866D-03-0.762D-03 0.610D-03 Coeff: 0.548D-03-0.186D-02 0.711D-03-0.284D-02 0.203D-01-0.943D-01 Coeff: 0.369D+00-0.101D+01 0.172D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=3.56D-07 DE=-1.79D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.273839707138492 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.34D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.273839707138492 IErMin=16 ErrMin= 4.34D-09 ErrMax= 4.34D-09 EMaxC= 1.00D-01 BMatC= 1.22D-15 BMatP= 1.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.18D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.280D-05 0.185D-04-0.781D-04 0.197D-03-0.257D-03 0.598D-04 Coeff-Com: 0.234D-03 0.800D-05 0.157D-03-0.214D-02 0.131D-01-0.639D-01 Coeff-Com: 0.221D+00-0.624D+00 0.146D+01 Coeff: -0.280D-05 0.185D-04-0.781D-04 0.197D-03-0.257D-03 0.598D-04 Coeff: 0.234D-03 0.800D-05 0.157D-03-0.214D-02 0.131D-01-0.639D-01 Coeff: 0.221D+00-0.624D+00 0.146D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=4.65D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=8.21D-09 MaxDP=4.65D-08 DE=-2.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.273839707138 A.U. after 17 cycles Convg = 0.8208D-08 -V/T = 1.0056 KE=-4.925234214956D+01 PE=-1.666567723641D+02 EE= 9.791955579542D+01 Leave Link 502 at Fri May 8 12:25:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:25:01 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.273839707138 ONIOM: gridpoint 2 method: high system: model energy: -230.520837945750 ONIOM: gridpoint 3 method: low system: real energy: 0.609095583693 ONIOM: extrapolated energy = -230.185582069196 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1195) and UGrDif(L=0.1787) is 91.12 degs Angle of Force (L=0.2267) and UGrDif(L=0.1787) is 28.91 degs Angle of Force (L=0.2267) and DerCp (L=0.1195) is 89.01 degs Conical Intersection: SCoef= 0.29899614 EDif= -0.02672256 (' Scaled Projected Gradient of iVec State. ') -0.0352456285 -0.0084860293 0.0065936902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0061984099 -0.0053473922 0.0017349260 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0038936539 -0.0021780641 -0.0072967925 0.0514497242 -0.0025088290 -0.0232444642 0.0314994060 -0.0012674419 0.0016211974 -0.0561893390 -0.0290550629 0.0032183494 -0.0014331910 0.0036746404 -0.0005875315 -0.0236857643 -0.0081093121 0.0178900315 -0.0027371825 0.0050998405 -0.0003503777 0.0161969320 0.0604048177 0.0014367181 0.0080007763 -0.0047146809 0.0044836989 0.0020522030 -0.0075124860 -0.0054994456 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:25:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035245628 0.008486029 -0.006593690 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.006198410 0.005347392 -0.001734926 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.003893654 0.002178064 0.007296792 26 6 -0.051449724 0.002508829 0.023244464 27 6 -0.031499406 0.001267442 -0.001621197 28 6 0.056189339 0.029055063 -0.003218349 29 1 0.001433191 -0.003674640 0.000587532 30 6 0.023685764 0.008109312 -0.017890031 31 1 0.002737182 -0.005099840 0.000350378 32 6 -0.016196932 -0.060404818 -0.001436718 33 1 -0.008000776 0.004714681 -0.004483699 34 1 -0.002052203 0.007512486 0.005499446 ------------------------------------------------------------------- Cartesian Forces: Max 0.060404818 RMS 0.012049560 Leave Link 716 at Fri May 8 12:25:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054769977 RMS 0.006168352 Search for a local minimum. Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- 0.00359 0.00468 0.00634 0.00728 0.00909 Eigenvalues --- 0.01259 0.01378 0.01668 0.01743 0.01933 Eigenvalues --- 0.02121 0.02274 0.02413 0.02555 0.02685 Eigenvalues --- 0.03082 0.03374 0.03613 0.03746 0.04285 Eigenvalues --- 0.04753 0.04785 0.04891 0.05025 0.05100 Eigenvalues --- 0.05531 0.05627 0.05912 0.06604 0.06677 Eigenvalues --- 0.06861 0.07211 0.07263 0.07723 0.08003 Eigenvalues --- 0.08281 0.09086 0.09301 0.09811 0.09984 Eigenvalues --- 0.10277 0.10616 0.11074 0.11835 0.12280 Eigenvalues --- 0.12731 0.13067 0.13565 0.15332 0.15913 Eigenvalues --- 0.16009 0.16072 0.16691 0.17948 0.18058 Eigenvalues --- 0.19084 0.20602 0.21541 0.23185 0.23680 Eigenvalues --- 0.27209 0.29118 0.29435 0.29773 0.30073 Eigenvalues --- 0.30184 0.30275 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.32903 0.33200 Eigenvalues --- 0.35326 0.36488 0.36494 0.36499 0.36600 Eigenvalues --- 0.39630 0.44643 0.47027 0.50737 0.70823 Eigenvalues --- 1.671971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 78.93 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.221 Iteration 1 RMS(Cart)= 0.03145166 RMS(Int)= 0.00047280 Iteration 2 RMS(Cart)= 0.00077165 RMS(Int)= 0.00017253 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00017253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12213 0.00000 0.00000 0.00002 0.00002 2.12216 R2 2.12149 0.00000 0.00000 -0.00002 -0.00002 2.12147 R3 2.92069 0.00085 0.00000 0.00552 0.00548 2.92616 R4 3.04242 -0.03027 0.00000 -0.00744 -0.00779 3.03463 R5 2.12011 0.00000 0.00000 0.00002 0.00002 2.12013 R6 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 R7 2.84598 -0.00439 0.00000 -0.00914 -0.00891 2.83707 R8 2.12101 0.00000 0.00000 -0.00005 -0.00005 2.12096 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.88583 -0.00574 0.00000 -0.00494 -0.00454 2.88129 R11 2.11877 0.00000 0.00000 0.00001 0.00001 2.11879 R12 2.12410 0.00000 0.00000 0.00005 0.00005 2.12415 R13 2.88252 -0.00494 0.00000 -0.00629 -0.00605 2.87647 R14 2.11844 0.00000 0.00000 -0.00001 -0.00001 2.11843 R15 2.12299 0.00000 0.00000 -0.00005 -0.00005 2.12294 R16 2.88532 -0.00604 0.00000 -0.00611 -0.00570 2.87962 R17 2.12213 0.00000 0.00000 0.00004 0.00004 2.12217 R18 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R19 2.83494 -0.00476 0.00000 -0.01153 -0.01129 2.82364 R20 2.12066 0.00000 0.00000 0.00001 0.00001 2.12067 R21 2.11965 0.00000 0.00000 -0.00001 -0.00001 2.11964 R22 2.82323 -0.00015 0.00000 -0.00651 -0.00648 2.81675 R23 2.12148 0.00000 0.00000 -0.00003 -0.00003 2.12145 R24 2.12207 0.00000 0.00000 0.00003 0.00003 2.12210 R25 2.83692 -0.00004 0.00000 0.00004 -0.00033 2.83660 R26 2.63175 -0.00371 0.00000 -0.01179 -0.01182 2.61994 R27 2.65440 -0.00922 0.00000 -0.01354 -0.01379 2.64062 R28 2.99510 -0.05477 0.00000 -0.03498 -0.03510 2.95999 R29 2.02566 0.00057 0.00000 0.00078 0.00078 2.02643 R30 2.87504 -0.03250 0.00000 -0.02901 -0.02924 2.84580 R31 2.02695 0.00070 0.00000 0.00094 0.00094 2.02789 R32 2.87295 -0.03242 0.00000 -0.02648 -0.02655 2.84640 R33 2.02944 0.00072 0.00000 0.00049 0.00049 2.02993 R34 2.79350 -0.01786 0.00000 -0.01510 -0.01518 2.77832 R35 2.03267 0.00073 0.00000 0.00052 0.00052 2.03320 A1 1.81336 0.00155 0.00000 -0.00940 -0.00944 1.80392 A2 1.92947 -0.00319 0.00000 -0.00253 -0.00255 1.92692 A3 2.09912 -0.00065 0.00000 0.00115 0.00087 2.09999 A4 1.98377 -0.00248 0.00000 -0.00098 -0.00095 1.98283 A5 2.13999 -0.00333 0.00000 -0.00114 -0.00088 2.13911 A6 1.47502 0.00824 0.00000 0.01749 0.01733 1.49235 A7 1.82223 -0.00009 0.00000 -0.00669 -0.00659 1.81564 A8 1.94959 0.00175 0.00000 0.00355 0.00319 1.95278 A9 1.96191 -0.00268 0.00000 0.00167 0.00207 1.96399 A10 1.87603 -0.00040 0.00000 -0.00015 -0.00008 1.87595 A11 1.87202 0.00164 0.00000 -0.00308 -0.00341 1.86860 A12 1.97178 -0.00011 0.00000 0.00340 0.00348 1.97525 A13 1.88754 0.00094 0.00000 -0.00090 -0.00096 1.88657 A14 1.92458 0.00289 0.00000 0.00856 0.00851 1.93310 A15 1.92944 -0.00657 0.00000 -0.02032 -0.02024 1.90920 A16 1.88555 -0.00100 0.00000 0.00499 0.00498 1.89053 A17 1.87949 0.00098 0.00000 -0.00140 -0.00134 1.87816 A18 1.95490 0.00278 0.00000 0.00911 0.00892 1.96383 A19 1.82877 0.00166 0.00000 -0.00934 -0.00962 1.81915 A20 1.94138 0.00044 0.00000 0.00496 0.00476 1.94614 A21 2.06151 -0.00337 0.00000 0.00757 0.00832 2.06983 A22 1.85555 -0.00050 0.00000 -0.00004 0.00008 1.85563 A23 1.85334 0.00165 0.00000 -0.00409 -0.00434 1.84900 A24 1.90850 0.00048 0.00000 -0.00073 -0.00100 1.90750 A25 1.79523 0.00118 0.00000 -0.01304 -0.01281 1.78242 A26 1.91720 0.00070 0.00000 0.00046 0.00025 1.91745 A27 2.15986 -0.00286 0.00000 0.02129 0.02083 2.18069 A28 1.82761 -0.00040 0.00000 -0.00564 -0.00569 1.82192 A29 1.78464 0.00141 0.00000 -0.01603 -0.01588 1.76876 A30 1.93814 0.00046 0.00000 0.00443 0.00434 1.94248 A31 1.87594 0.00016 0.00000 -0.00269 -0.00275 1.87319 A32 1.87645 0.00158 0.00000 -0.00048 -0.00071 1.87573 A33 2.11797 -0.00289 0.00000 0.00586 0.00636 2.12433 A34 1.85321 -0.00039 0.00000 0.00063 0.00069 1.85391 A35 1.88347 0.00045 0.00000 -0.00055 -0.00070 1.88277 A36 1.84115 0.00133 0.00000 -0.00322 -0.00337 1.83778 A37 1.97086 -0.00017 0.00000 0.00355 0.00351 1.97437 A38 1.93117 0.00263 0.00000 0.00469 0.00442 1.93559 A39 1.78466 -0.00434 0.00000 -0.02237 -0.02195 1.76271 A40 1.91008 -0.00076 0.00000 0.00498 0.00502 1.91509 A41 1.97132 0.00237 0.00000 0.00877 0.00850 1.97982 A42 1.89182 0.00024 0.00000 -0.00105 -0.00107 1.89075 A43 1.91947 -0.00243 0.00000 0.00147 0.00155 1.92102 A44 2.02024 -0.00128 0.00000 0.00405 0.00403 2.02427 A45 1.66187 0.00658 0.00000 -0.00473 -0.00481 1.65705 A46 1.85802 0.00111 0.00000 -0.00568 -0.00570 1.85233 A47 1.99043 -0.00016 0.00000 0.00727 0.00722 1.99765 A48 2.01282 -0.00371 0.00000 -0.00129 -0.00117 2.01165 A49 2.15936 0.00149 0.00000 0.00012 0.00002 2.15938 A50 2.11727 0.00081 0.00000 0.00044 0.00029 2.11756 A51 1.99889 -0.00223 0.00000 -0.00248 -0.00235 1.99654 A52 2.02095 0.00105 0.00000 0.00156 0.00149 2.02244 A53 2.18976 -0.00167 0.00000 -0.00096 -0.00094 2.18882 A54 2.07233 0.00064 0.00000 -0.00069 -0.00066 2.07167 A55 2.04477 -0.00407 0.00000 -0.00086 -0.00095 2.04382 A56 2.17634 -0.00065 0.00000 -0.00124 -0.00130 2.17505 A57 2.06145 0.00475 0.00000 0.00280 0.00275 2.06420 A58 2.09808 0.00667 0.00000 0.00215 0.00197 2.10005 A59 2.02257 0.00234 0.00000 0.00465 0.00465 2.02722 A60 2.13142 -0.00836 0.00000 -0.01050 -0.01044 2.12098 A61 2.14506 -0.00051 0.00000 0.00074 0.00068 2.14574 A62 2.03642 0.00274 0.00000 0.00262 0.00265 2.03907 A63 2.09100 -0.00203 0.00000 -0.00487 -0.00488 2.08612 A64 1.94628 0.00294 0.00000 0.01389 0.01397 1.96025 A65 2.03029 -0.00199 0.00000 0.00823 0.00783 2.03812 A66 1.47341 0.00665 0.00000 0.00255 0.00261 1.47601 D1 -2.53691 0.00058 0.00000 0.00905 0.00909 -2.52781 D2 -0.51475 0.00089 0.00000 0.00678 0.00678 -0.50798 D3 1.72293 -0.00001 0.00000 0.01579 0.01597 1.73891 D4 -0.50568 -0.00119 0.00000 -0.00515 -0.00510 -0.51078 D5 1.51647 -0.00088 0.00000 -0.00742 -0.00741 1.50906 D6 -2.52903 -0.00178 0.00000 0.00158 0.00178 -2.52725 D7 1.64632 -0.00150 0.00000 0.00148 0.00184 1.64817 D8 -2.61471 -0.00119 0.00000 -0.00079 -0.00047 -2.61518 D9 -0.37703 -0.00209 0.00000 0.00821 0.00872 -0.36830 D10 2.19682 0.00261 0.00000 0.00342 0.00352 2.20034 D11 0.54750 -0.00604 0.00000 -0.01053 -0.01060 0.53690 D12 -0.15446 0.00549 0.00000 0.02103 0.02111 -0.13334 D13 -1.80377 -0.00316 0.00000 0.00708 0.00699 -1.79678 D14 -2.15560 0.00366 0.00000 0.01088 0.01092 -2.14468 D15 2.47827 -0.00499 0.00000 -0.00306 -0.00320 2.47507 D16 -0.93290 0.00018 0.00000 -0.03100 -0.03091 -0.96381 D17 -2.99113 -0.00082 0.00000 -0.04134 -0.04123 -3.03235 D18 1.12076 -0.00180 0.00000 -0.04474 -0.04431 1.07645 D19 -2.92606 0.00073 0.00000 -0.02202 -0.02205 -2.94811 D20 1.29890 -0.00027 0.00000 -0.03236 -0.03237 1.26653 D21 -0.87240 -0.00125 0.00000 -0.03576 -0.03546 -0.90786 D22 1.29306 0.00022 0.00000 -0.02181 -0.02175 1.27131 D23 -0.76516 -0.00078 0.00000 -0.03215 -0.03207 -0.79724 D24 -2.93647 -0.00176 0.00000 -0.03555 -0.03516 -2.97162 D25 1.75213 0.00132 0.00000 0.03433 0.03410 1.78623 D26 -0.24574 0.00080 0.00000 0.03717 0.03708 -0.20866 D27 -2.47335 0.00270 0.00000 0.02656 0.02620 -2.44715 D28 -2.47247 -0.00063 0.00000 0.02104 0.02107 -2.45139 D29 1.81285 -0.00116 0.00000 0.02388 0.02405 1.83690 D30 -0.41476 0.00075 0.00000 0.01327 0.01317 -0.40159 D31 -0.40173 0.00039 0.00000 0.03158 0.03161 -0.37012 D32 -2.39960 -0.00013 0.00000 0.03443 0.03458 -2.36501 D33 1.65598 0.00177 0.00000 0.02382 0.02370 1.67968 D34 -0.85826 -0.00141 0.00000 0.07547 0.07558 -0.78268 D35 1.08014 -0.00103 0.00000 0.06309 0.06325 1.14339 D36 -2.85627 -0.00267 0.00000 0.09582 0.09616 -2.76011 D37 1.18638 -0.00007 0.00000 0.06497 0.06495 1.25132 D38 3.12478 0.00031 0.00000 0.05258 0.05261 -3.10579 D39 -0.81164 -0.00133 0.00000 0.08531 0.08552 -0.72612 D40 -3.10139 0.00043 0.00000 0.06245 0.06233 -3.03906 D41 -1.16299 0.00081 0.00000 0.05007 0.05000 -1.11299 D42 1.18378 -0.00083 0.00000 0.08280 0.08291 1.26669 D43 -0.69361 0.00071 0.00000 -0.04036 -0.04045 -0.73406 D44 1.29500 0.00111 0.00000 -0.04116 -0.04132 1.25368 D45 -2.87034 0.00224 0.00000 -0.04171 -0.04193 -2.91227 D46 -2.69677 -0.00046 0.00000 -0.02138 -0.02126 -2.71802 D47 -0.70816 -0.00006 0.00000 -0.02219 -0.02213 -0.73029 D48 1.40968 0.00108 0.00000 -0.02274 -0.02274 1.38694 D49 1.64514 -0.00088 0.00000 -0.00869 -0.00856 1.63658 D50 -2.64944 -0.00048 0.00000 -0.00949 -0.00944 -2.65887 D51 -0.53159 0.00065 0.00000 -0.01004 -0.01005 -0.54164 D52 -2.73233 -0.00196 0.00000 -0.02561 -0.02541 -2.75774 D53 -0.58456 -0.00109 0.00000 -0.01301 -0.01290 -0.59745 D54 1.42731 -0.00197 0.00000 -0.02387 -0.02363 1.40368 D55 1.37760 -0.00027 0.00000 -0.02600 -0.02599 1.35162 D56 -2.75781 0.00059 0.00000 -0.01341 -0.01347 -2.77128 D57 -0.74595 -0.00029 0.00000 -0.02427 -0.02420 -0.77015 D58 -0.59764 -0.00066 0.00000 -0.02497 -0.02489 -0.62253 D59 1.55013 0.00021 0.00000 -0.01237 -0.01237 1.53776 D60 -2.72119 -0.00067 0.00000 -0.02323 -0.02310 -2.74429 D61 1.55573 -0.00084 0.00000 -0.00422 -0.00420 1.55153 D62 -2.62145 -0.00216 0.00000 -0.00768 -0.00765 -2.62910 D63 -0.50268 -0.00297 0.00000 -0.01052 -0.01042 -0.51309 D64 -0.56751 0.00089 0.00000 0.00111 0.00110 -0.56641 D65 1.53850 -0.00044 0.00000 -0.00235 -0.00235 1.53615 D66 -2.62591 -0.00124 0.00000 -0.00519 -0.00512 -2.63103 D67 -2.68710 0.00014 0.00000 -0.01015 -0.01008 -2.69719 D68 -0.58110 -0.00119 0.00000 -0.01361 -0.01353 -0.59463 D69 1.53768 -0.00199 0.00000 -0.01644 -0.01630 1.52138 D70 1.72429 -0.00098 0.00000 0.02126 0.02131 1.74559 D71 -1.55741 -0.00053 0.00000 0.00360 0.00367 -1.55374 D72 -0.27600 -0.00167 0.00000 0.01989 0.01992 -0.25608 D73 2.72549 -0.00122 0.00000 0.00223 0.00229 2.72778 D74 -2.43435 0.00007 0.00000 0.02262 0.02263 -2.41172 D75 0.56714 0.00052 0.00000 0.00496 0.00500 0.57214 D76 3.02233 0.00206 0.00000 -0.01223 -0.01216 3.01017 D77 -0.10007 0.00064 0.00000 -0.00635 -0.00628 -0.10636 D78 0.01226 0.00144 0.00000 0.00415 0.00419 0.01646 D79 -3.11014 0.00002 0.00000 0.01003 0.01007 -3.10007 D80 -3.04654 0.00129 0.00000 0.01201 0.01189 -3.03465 D81 0.13387 0.00014 0.00000 -0.00985 -0.00984 0.12404 D82 -0.03297 0.00196 0.00000 -0.00395 -0.00404 -0.03702 D83 -3.13574 0.00081 0.00000 -0.02581 -0.02577 3.12167 D84 0.74674 -0.00360 0.00000 -0.00201 -0.00197 0.74476 D85 -2.13507 -0.00494 0.00000 0.01475 0.01483 -2.12024 D86 -2.41268 -0.00232 0.00000 -0.00747 -0.00744 -2.42012 D87 0.98870 -0.00365 0.00000 0.00928 0.00937 0.99807 D88 -0.74558 0.00348 0.00000 0.00581 0.00587 -0.73971 D89 2.23879 0.00477 0.00000 -0.00565 -0.00550 2.23329 D90 2.35983 0.00445 0.00000 0.02610 0.02608 2.38591 D91 -0.93900 0.00574 0.00000 0.01464 0.01472 -0.92428 D92 3.09112 0.00041 0.00000 -0.01027 -0.01015 3.08097 D93 -1.16515 0.00111 0.00000 0.00077 0.00066 -1.16449 D94 -0.32685 0.00364 0.00000 -0.02564 -0.02545 -0.35230 D95 1.70007 0.00434 0.00000 -0.01460 -0.01464 1.68542 D96 3.12932 0.00188 0.00000 0.01488 0.01523 -3.13863 D97 1.18729 -0.00451 0.00000 -0.00264 -0.00249 1.18479 D98 0.14968 0.00014 0.00000 0.02601 0.02622 0.17590 D99 -1.79236 -0.00626 0.00000 0.00849 0.00850 -1.78386 Item Value Threshold Converged? Maximum Force 0.054770 0.000450 NO RMS Force 0.006168 0.000300 NO Maximum Displacement 0.178188 0.001800 NO RMS Displacement 0.031456 0.001200 NO Predicted change in Energy=-4.471140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:25:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011032 0.351334 0.826842 2 1 0 -3.320400 0.349105 1.906382 3 1 0 -3.717033 -0.381842 0.353216 4 6 0 -3.114076 1.780026 0.238672 5 1 0 -3.441378 1.614665 -0.821633 6 1 0 -3.910717 2.385155 0.746934 7 6 0 -1.785692 2.477559 0.185954 8 1 0 -1.346791 2.469983 1.218914 9 1 0 -1.909603 3.545269 -0.136852 10 6 0 -0.840731 1.698761 -0.722489 11 1 0 -0.834426 2.283055 -1.679402 12 1 0 -1.254188 0.684353 -0.974527 13 6 0 0.617358 1.558851 -0.308498 14 1 0 0.870618 2.601094 0.017521 15 1 0 0.690403 0.947010 0.630846 16 6 0 1.769031 1.253848 -1.258592 17 1 0 1.414091 0.461499 -1.970872 18 1 0 1.948534 2.173243 -1.876539 19 6 0 3.116096 0.847976 -0.755269 20 1 0 3.938039 1.034792 -1.496122 21 1 0 3.353888 1.363602 0.212057 22 6 0 2.890164 -0.597986 -0.472585 23 1 0 3.108147 -1.208314 -1.389246 24 1 0 3.510681 -1.040880 0.351947 25 6 0 1.429771 -0.442449 -0.162340 26 6 0 0.416352 -0.734349 -1.062291 27 6 0 0.988044 -0.163661 1.133713 28 6 0 -1.041230 -0.681640 -0.491181 29 1 0 0.557350 -1.008270 -2.089425 30 6 0 -0.499688 -0.167170 1.367103 31 1 0 1.631794 0.065153 1.961239 32 6 0 -1.457571 0.435930 0.428866 33 1 0 -1.613389 -1.587407 -0.569354 34 1 0 -0.862442 -0.772778 2.179048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122996 0.000000 3 H 1.122633 1.761797 0.000000 4 C 1.548459 2.207117 2.247299 0.000000 5 H 2.121008 3.009709 2.332873 1.121925 0.000000 6 H 2.225364 2.416256 2.801571 1.122117 1.809512 7 C 2.536342 3.137757 3.454595 1.501311 2.121583 8 H 2.722516 2.977561 3.807938 2.135466 3.046752 9 H 3.513271 4.047298 4.350767 2.169759 2.557829 10 C 2.987674 3.857628 3.709335 2.469521 2.603895 11 H 3.840628 4.772639 4.420706 3.021399 2.824662 12 H 2.538175 3.561076 2.994207 2.476194 2.381734 13 C 3.989023 4.677084 4.794903 3.777819 4.091425 14 H 4.558907 5.118973 5.482440 4.074414 4.502281 15 H 3.754180 4.251003 4.611770 3.914304 4.430245 16 C 5.292690 6.061182 5.947294 5.134530 5.241134 17 H 5.236512 6.120551 5.695704 5.208157 5.121145 18 H 5.935059 6.737926 6.602948 5.500797 5.520507 19 C 6.347553 6.982961 7.030849 6.377436 6.602476 20 H 7.358863 8.045629 8.001690 7.300495 7.432832 21 H 6.474168 6.960320 7.284533 6.481410 6.878022 22 C 6.116685 6.717706 6.662111 6.497056 6.716107 23 H 6.692376 7.390056 7.092412 7.091992 7.154556 24 H 6.685546 7.142268 7.257698 7.201232 7.533945 25 C 4.618366 5.241212 5.172917 5.074126 5.328647 26 C 4.061341 4.893895 4.383240 4.525319 4.523037 27 C 4.043761 4.407112 4.774362 4.626707 5.158062 28 C 2.585409 3.464876 2.821845 3.299875 3.338102 29 H 4.804840 5.731133 4.962787 5.164688 4.947415 30 C 2.620607 2.917838 3.380142 3.449632 4.076646 31 H 4.787963 4.960632 5.603168 5.332102 5.990195 32 C 1.605859 2.379228 2.404089 2.141677 2.624625 33 H 2.767939 3.576763 2.594194 3.774199 3.695735 34 H 2.776423 2.715607 3.411038 3.918127 4.621134 6 7 8 9 10 6 H 0.000000 7 C 2.199765 0.000000 8 H 2.608386 1.122363 0.000000 9 H 2.476166 1.122302 1.819642 0.000000 10 C 3.472053 1.524712 2.149401 2.212475 0.000000 11 H 3.919323 2.102925 2.949185 2.264652 1.121214 12 H 3.593508 2.201091 2.829883 3.052230 1.124053 13 C 4.722306 2.619762 2.649722 3.218827 1.522165 14 H 4.841470 2.664510 2.525359 2.940226 2.071360 15 H 4.822036 2.944750 2.610637 3.755041 2.177387 16 C 6.128745 4.027436 4.162375 4.476746 2.701149 17 H 6.280167 4.353735 4.672389 4.890829 2.858933 18 H 6.423265 4.276790 4.530900 4.449066 3.055645 19 C 7.348172 5.250616 5.142535 5.737201 4.047393 20 H 8.273920 6.137757 6.112334 6.507306 4.886308 21 H 7.355552 5.258979 4.932973 5.708392 4.310514 22 C 7.525844 5.635271 5.497762 6.349570 4.388288 23 H 8.169499 6.325865 6.338678 7.024446 4.948665 24 H 8.183573 6.360702 6.055809 7.116962 5.253078 25 C 6.110886 4.357403 4.254341 5.201342 3.170761 26 C 5.632772 4.089433 4.310488 4.957986 2.759664 27 C 5.535695 3.945618 3.520625 4.875126 3.202893 28 C 4.378597 3.315610 3.598683 4.329708 2.400002 29 H 6.286802 4.776840 5.164214 5.534719 3.339336 30 C 4.305124 3.169150 2.773828 4.246403 2.822128 31 H 6.129957 4.544288 3.899516 5.390240 3.998056 32 C 3.149376 2.082047 2.184908 3.192547 1.816825 33 H 4.774052 4.138131 4.442003 5.159376 3.379254 34 H 4.616867 3.922945 3.416423 5.010535 3.811547 11 12 13 14 15 11 H 0.000000 12 H 1.796914 0.000000 13 C 2.124035 2.170490 0.000000 14 H 2.426494 3.028673 1.121026 0.000000 15 H 3.073656 2.535280 1.123410 1.773312 0.000000 16 C 2.830960 3.089477 1.523830 2.061718 2.197172 17 H 2.908410 2.856936 2.145333 2.971016 2.743790 18 H 2.792094 3.645251 2.146687 2.220906 3.061621 19 C 4.303498 4.378839 2.636028 2.951745 2.795552 20 H 4.936413 5.230114 3.565391 3.762112 3.883149 21 H 4.686681 4.806633 2.792435 2.781341 2.728202 22 C 4.861006 4.367149 3.137598 3.814824 2.905774 23 H 5.274251 4.773274 3.876757 4.636498 3.817287 24 H 5.835655 5.238314 3.945390 4.510625 3.461713 25 C 3.854405 3.022080 2.164851 3.099702 1.762500 26 C 3.324154 2.193426 2.422266 3.535184 2.401830 27 C 4.149872 3.192399 2.276934 2.983881 1.255013 28 C 3.200633 1.464551 2.793579 3.832790 2.628687 29 H 3.596941 2.718389 3.124966 4.191046 3.352715 30 C 3.923881 2.603381 2.652278 3.370815 1.788795 31 H 4.924997 4.163055 2.900331 3.284573 1.853061 32 C 2.871407 1.439650 2.471839 3.205871 2.217158 33 H 4.101155 2.335398 3.865646 4.904922 3.629216 34 H 4.922046 3.495959 3.716744 4.365628 2.786742 16 17 18 19 20 16 C 0.000000 17 H 1.123006 0.000000 18 H 1.122215 1.795715 0.000000 19 C 1.494206 2.126941 2.092076 0.000000 20 H 2.192944 2.631419 2.323557 1.122210 0.000000 21 H 2.164862 3.056432 2.644385 1.121665 1.835000 22 C 2.303050 2.355030 3.246146 1.490557 2.193544 23 H 2.805806 2.448753 3.607919 2.151817 2.394090 24 H 3.300449 3.471069 4.211536 2.224725 2.811834 25 C 2.047996 2.021919 3.170085 2.204643 3.201972 26 C 2.412716 1.803068 3.385952 3.144301 3.964889 27 C 2.888321 3.195433 3.930049 3.019978 4.129745 28 C 3.497513 3.086236 4.359846 4.437660 5.361825 29 H 2.697338 1.705369 3.478899 3.431152 3.994392 30 C 3.749754 3.898699 4.689620 4.313800 5.416289 31 H 3.434988 3.958028 4.390092 3.193020 4.267589 32 C 3.731952 3.742438 4.464830 4.742403 5.759933 33 H 4.470855 3.915087 5.342146 5.322940 6.209121 34 H 4.780087 4.891614 5.747035 5.202482 6.310215 21 22 23 24 25 21 H 0.000000 22 C 2.128756 0.000000 23 H 3.039623 1.122623 0.000000 24 H 2.413646 1.122965 1.794943 0.000000 25 C 2.665373 1.501063 2.215579 2.225488 0.000000 26 C 3.828116 2.546781 2.752690 3.415977 1.386411 27 C 2.962971 2.527230 3.457087 2.782870 1.397354 28 C 4.898430 3.932328 4.277994 4.643254 2.504235 29 H 4.329343 2.867843 2.652703 3.831908 2.189732 30 C 4.304351 3.880870 4.658101 4.228116 2.477456 31 H 2.776907 2.818998 3.876478 2.709860 2.192729 32 C 4.904866 4.558991 5.182166 5.183667 3.075357 33 H 5.830343 4.611975 4.807165 5.234843 3.276800 34 H 5.119630 4.598235 5.356117 4.747039 3.293244 26 27 28 29 30 26 C 0.000000 27 C 2.339861 0.000000 28 C 1.566362 2.650761 0.000000 29 H 1.072342 3.359684 2.283972 0.000000 30 C 2.657588 1.505931 2.002790 3.711113 0.000000 31 H 3.355330 1.073112 3.703663 4.326031 2.224901 32 C 2.665462 2.614833 1.506249 3.533752 1.470224 33 H 2.256224 3.419788 1.074194 2.712586 2.647125 34 H 3.484691 2.210893 2.677759 4.504567 1.075921 31 32 33 34 31 H 0.000000 32 C 3.468403 0.000000 33 H 4.434645 2.261551 0.000000 34 H 2.640225 2.208685 2.963319 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): 1.6644539 0.5740277 0.5074993 Leave Link 202 at Fri May 8 12:25:04 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 12:25:04 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= 461.418920852 ECS= 5.900354334 EG= 0.754075407 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 468.073350594 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 544.0813798367 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:25:04 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 12:25:05 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 12:25:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 12:25:05 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= 0.662282386604375 DIIS: error= 4.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.662282386604375 IErMin= 1 ErrMin= 4.19D-03 ErrMax= 4.19D-03 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.19D-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=8.64D-04 MaxDP=9.61D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.657993858825535 Delta-E= -0.004288527779 Rises=F Damp=F DIIS: error= 1.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.657993858825535 IErMin= 2 ErrMin= 1.72D-03 ErrMax= 1.72D-03 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: -0.475D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.467D+00 0.147D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.22D-04 MaxDP=6.42D-03 DE=-4.29D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.656919694425028 Delta-E= -0.001074164401 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.656919694425028 IErMin= 3 ErrMin= 4.13D-04 ErrMax= 4.13D-04 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: 0.208D+00-0.806D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.208D+00-0.802D+00 0.159D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.42D-04 MaxDP=3.26D-03 DE=-1.07D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.656706873110011 Delta-E= -0.000212821315 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.656706873110011 IErMin= 4 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 5.42D-06 BMatP= 1.65D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: -0.214D+00 0.860D+00-0.204D+01 0.239D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D+00 0.858D+00-0.203D+01 0.239D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.65D-04 MaxDP=3.99D-03 DE=-2.13D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.656570126870406 Delta-E= -0.000136746240 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.656570126870406 IErMin= 5 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 5.42D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.459D-01-0.194D+00 0.543D+00-0.127D+01 0.187D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.458D-01-0.194D+00 0.542D+00-0.127D+01 0.187D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=3.24D-03 DE=-1.37D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.656500297297839 Delta-E= -0.000069829573 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.656500297297839 IErMin= 6 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 2.39D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.136D-01-0.556D-01 0.126D+00-0.103D+00-0.730D+00 0.175D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.136D-01-0.556D-01 0.126D+00-0.103D+00-0.729D+00 0.175D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.68D-03 DE=-6.98D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.656466526490135 Delta-E= -0.000033770808 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.656466526490135 IErMin= 7 ErrMin= 5.46D-05 ErrMax= 5.46D-05 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.557D-02-0.206D-01 0.907D-01-0.215D+00-0.268D+00 Coeff-Com: 0.141D+01 Coeff: -0.106D-02 0.557D-02-0.206D-01 0.907D-01-0.215D+00-0.268D+00 Coeff: 0.141D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.46D-03 DE=-3.38D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.656455858938102 Delta-E= -0.000010667552 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.656455858938102 IErMin= 8 ErrMin= 4.04D-05 ErrMax= 4.04D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.955D-04-0.352D-02 0.135D-01 0.473D-01-0.198D+00 Coeff-Com: -0.203D+00 0.134D+01 Coeff: 0.267D-03-0.955D-04-0.352D-02 0.135D-01 0.473D-01-0.198D+00 Coeff: -0.203D+00 0.134D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.71D-05 MaxDP=9.62D-04 DE=-1.07D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.656451900083653 Delta-E= -0.000003958854 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.656451900083653 IErMin= 9 ErrMin= 3.36D-05 ErrMax= 3.36D-05 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.560D-02-0.138D-01 0.202D-01-0.157D-01 0.537D-01 Coeff-Com: -0.947D-01-0.407D+00 0.145D+01 Coeff: -0.149D-02 0.560D-02-0.138D-01 0.202D-01-0.157D-01 0.537D-01 Coeff: -0.947D-01-0.407D+00 0.145D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=6.67D-04 DE=-3.96D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.656449787183760 Delta-E= -0.000002112900 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.656449787183760 IErMin=10 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 5.55D-08 BMatP= 7.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.648D-02-0.154D-01 0.230D-01-0.199D-01 0.237D-01 Coeff-Com: 0.576D-02-0.202D+00-0.188D+00 0.137D+01 Coeff: -0.172D-02 0.648D-02-0.154D-01 0.230D-01-0.199D-01 0.237D-01 Coeff: 0.576D-02-0.202D+00-0.188D+00 0.137D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=5.97D-04 DE=-2.11D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.656448151679797 Delta-E= -0.000001635504 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.656448151679797 IErMin=11 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 5.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-03 0.267D-02-0.665D-02 0.633D-02-0.491D-02 0.226D-01 Coeff-Com: -0.764D-03-0.566D-01-0.193D+00-0.317D+00 0.155D+01 Coeff: -0.690D-03 0.267D-02-0.665D-02 0.633D-02-0.491D-02 0.226D-01 Coeff: -0.764D-03-0.566D-01-0.193D+00-0.317D+00 0.155D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=6.60D-04 DE=-1.64D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.656446560908876 Delta-E= -0.000001590771 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.656446560908876 IErMin=12 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D-03 0.259D-02-0.407D-02 0.180D-02-0.527D-02 0.290D-01 Coeff-Com: -0.186D-01-0.707D-01 0.132D+00-0.520D+00-0.278D-01 0.148D+01 Coeff: -0.860D-03 0.259D-02-0.407D-02 0.180D-02-0.527D-02 0.290D-01 Coeff: -0.186D-01-0.707D-01 0.132D+00-0.520D+00-0.278D-01 0.148D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=7.21D-04 DE=-1.59D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.656445130135580 Delta-E= -0.000001430773 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.656445130135580 IErMin=13 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 3.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-03 0.116D-02-0.113D-02 0.113D-02-0.679D-03 0.913D-02 Coeff-Com: -0.788D-02-0.486D-01 0.133D+00-0.972D-01-0.529D+00 0.211D+00 Coeff-Com: 0.133D+01 Coeff: -0.494D-03 0.116D-02-0.113D-02 0.113D-02-0.679D-03 0.913D-02 Coeff: -0.788D-02-0.486D-01 0.133D+00-0.972D-01-0.529D+00 0.211D+00 Coeff: 0.133D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.54D-05 MaxDP=6.72D-04 DE=-1.43D-06 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.656444075387412 Delta-E= -0.000001054748 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.656444075387412 IErMin=14 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-03 0.121D-02-0.104D-02 0.193D-02-0.682D-02 0.170D-01 Coeff-Com: -0.101D-01-0.533D-01 0.957D-01-0.815D-01 0.144D+00-0.713D+00 Coeff-Com: 0.237D+00 0.137D+01 Coeff: -0.520D-03 0.121D-02-0.104D-02 0.193D-02-0.682D-02 0.170D-01 Coeff: -0.101D-01-0.533D-01 0.957D-01-0.815D-01 0.144D+00-0.713D+00 Coeff: 0.237D+00 0.137D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=6.98D-04 DE=-1.05D-06 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.656443310748159 Delta-E= -0.000000764639 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.656443310748159 IErMin=15 ErrMin= 7.79D-06 ErrMax= 7.79D-06 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03 0.241D-03 0.131D-03 0.180D-02-0.827D-02 0.141D-01 Coeff-Com: -0.471D-03-0.671D-01 0.125D+00 0.746D-02-0.136D-01-0.119D+00 Coeff-Com: -0.513D+00 0.484D+00 0.109D+01 Coeff: -0.227D-03 0.241D-03 0.131D-03 0.180D-02-0.827D-02 0.141D-01 Coeff: -0.471D-03-0.671D-01 0.125D+00 0.746D-02-0.136D-01-0.119D+00 Coeff: -0.513D+00 0.484D+00 0.109D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=4.40D-04 DE=-7.65D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.656442980985048 Delta-E= -0.000000329763 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.656442980985048 IErMin=16 ErrMin= 4.48D-06 ErrMax= 4.48D-06 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-04 0.194D-03 0.176D-03-0.205D-02 0.449D-02-0.464D-02 Coeff-Com: 0.908D-02-0.229D-01 0.172D-02 0.105D-01 0.102D+00-0.136D+00 Coeff-Com: -0.342D-01-0.419D+00 0.142D+00 0.135D+01 Coeff: -0.426D-04 0.194D-03 0.176D-03-0.205D-02 0.449D-02-0.464D-02 Coeff: 0.908D-02-0.229D-01 0.172D-02 0.105D-01 0.102D+00-0.136D+00 Coeff: -0.342D-01-0.419D+00 0.142D+00 0.135D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=5.30D-04 DE=-3.30D-07 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.656442802270590 Delta-E= -0.000000178714 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.656442802270590 IErMin=17 ErrMin= 2.96D-06 ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 4.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-03 0.123D-02-0.219D-02 0.199D-02-0.450D-03-0.155D-03 Coeff-Com: 0.388D-02-0.294D-01 0.344D-01 0.169D-01 0.883D-01-0.989D-01 Coeff-Com: -0.643D-01-0.264D+00-0.661D-01 0.918D+00 0.462D+00 Coeff: -0.329D-03 0.123D-02-0.219D-02 0.199D-02-0.450D-03-0.155D-03 Coeff: 0.388D-02-0.294D-01 0.344D-01 0.169D-01 0.883D-01-0.989D-01 Coeff: -0.643D-01-0.264D+00-0.661D-01 0.918D+00 0.462D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=5.16D-05 DE=-1.79D-07 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.656442782239424 Delta-E= -0.000000020031 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.656442782239424 IErMin=18 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 4.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-04-0.124D-03 0.125D-03 0.270D-03-0.441D-03 0.209D-03 Coeff-Com: -0.715D-03 0.107D-01-0.239D-01-0.154D-01-0.273D-01 0.396D-01 Coeff-Com: 0.294D-01 0.609D-01-0.165D-01-0.309D+00-0.642D-01 0.132D+01 Coeff: 0.368D-04-0.124D-03 0.125D-03 0.270D-03-0.441D-03 0.209D-03 Coeff: -0.715D-03 0.107D-01-0.239D-01-0.154D-01-0.273D-01 0.396D-01 Coeff: 0.294D-01 0.609D-01-0.165D-01-0.309D+00-0.642D-01 0.132D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.04D-06 MaxDP=1.30D-04 DE=-2.00D-08 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.656442774049765 Delta-E= -0.000000008190 Rises=F Damp=F DIIS: error= 7.34D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.656442774049765 IErMin=19 ErrMin= 7.34D-07 ErrMax= 7.34D-07 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.430D-03 0.918D-03-0.982D-03 0.433D-03 0.294D-03 Coeff-Com: -0.762D-03 0.503D-02-0.128D-01-0.267D-02-0.867D-02 0.156D-01 Coeff-Com: 0.116D-01 0.303D-01-0.714D-02-0.191D+00-0.961D-01 0.773D+00 Coeff-Com: 0.483D+00 Coeff: 0.107D-03-0.430D-03 0.918D-03-0.982D-03 0.433D-03 0.294D-03 Coeff: -0.762D-03 0.503D-02-0.128D-01-0.267D-02-0.867D-02 0.156D-01 Coeff: 0.116D-01 0.303D-01-0.714D-02-0.191D+00-0.961D-01 0.773D+00 Coeff: 0.483D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.17D-07 MaxDP=9.00D-06 DE=-8.19D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.656442773276353 Delta-E= -0.000000000773 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.656442773276353 IErMin=20 ErrMin= 3.16D-07 ErrMax= 3.16D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-04 0.165D-03-0.342D-03 0.281D-03-0.111D-03-0.193D-03 Coeff-Com: 0.269D-03-0.291D-02 0.610D-02 0.108D-02 0.691D-02-0.694D-02 Coeff-Com: -0.414D-02-0.123D-01 0.458D-03 0.807D-01 0.305D-01-0.418D+00 Coeff-Com: -0.132D+00 0.145D+01 Coeff: -0.432D-04 0.165D-03-0.342D-03 0.281D-03-0.111D-03-0.193D-03 Coeff: 0.269D-03-0.291D-02 0.610D-02 0.108D-02 0.691D-02-0.694D-02 Coeff: -0.414D-02-0.123D-01 0.458D-03 0.807D-01 0.305D-01-0.418D+00 Coeff: -0.132D+00 0.145D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=4.90D-06 DE=-7.73D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.656442773146864 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.656442773146864 IErMin=20 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-08-0.493D-05 0.425D-04-0.729D-04 0.141D-03-0.773D-04 Coeff-Com: 0.729D-03-0.204D-02 0.100D-02-0.735D-03 0.970D-03 0.988D-03 Coeff-Com: 0.132D-02-0.368D-03-0.157D-01-0.524D-02 0.935D-01 0.382D-01 Coeff-Com: -0.551D+00 0.144D+01 Coeff: 0.427D-08-0.493D-05 0.425D-04-0.729D-04 0.141D-03-0.773D-04 Coeff: 0.729D-03-0.204D-02 0.100D-02-0.735D-03 0.970D-03 0.988D-03 Coeff: 0.132D-02-0.368D-03-0.157D-01-0.524D-02 0.935D-01 0.382D-01 Coeff: -0.551D+00 0.144D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=3.00D-06 DE=-1.29D-10 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.656442773128788 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.656442773128788 IErMin=20 ErrMin= 6.14D-08 ErrMax= 6.14D-08 EMaxC= 1.00D-01 BMatC= 3.23D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-05 0.137D-04 0.387D-04-0.893D-05-0.217D-04 0.164D-03 Coeff-Com: -0.225D-03-0.319D-03-0.751D-03 0.694D-03-0.156D-03 0.129D-02 Coeff-Com: -0.298D-03-0.583D-02-0.104D-02 0.255D-01 0.707D-02-0.593D-01 Coeff-Com: -0.326D+00 0.136D+01 Coeff: 0.122D-05 0.137D-04 0.387D-04-0.893D-05-0.217D-04 0.164D-03 Coeff: -0.225D-03-0.319D-03-0.751D-03 0.694D-03-0.156D-03 0.129D-02 Coeff: -0.298D-03-0.583D-02-0.104D-02 0.255D-01 0.707D-02-0.593D-01 Coeff: -0.326D+00 0.136D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.98D-08 MaxDP=1.00D-06 DE=-1.81D-11 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.656442773125150 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.656442773125150 IErMin=20 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 6.26D-14 BMatP= 3.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04-0.214D-04-0.862D-05 0.125D-04-0.138D-03 0.370D-03 Coeff-Com: 0.196D-03 0.366D-03-0.309D-03-0.384D-03-0.742D-03 0.209D-03 Coeff-Com: 0.363D-02 0.152D-02-0.209D-01-0.418D-02 0.855D-01-0.934D-01 Coeff-Com: -0.462D+00 0.149D+01 Coeff: -0.107D-04-0.214D-04-0.862D-05 0.125D-04-0.138D-03 0.370D-03 Coeff: 0.196D-03 0.366D-03-0.309D-03-0.384D-03-0.742D-03 0.209D-03 Coeff: 0.363D-02 0.152D-02-0.209D-01-0.418D-02 0.855D-01-0.934D-01 Coeff: -0.462D+00 0.149D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=5.58D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 3: E= 0.656442773123445 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.656442773123445 IErMin=20 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 6.26D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.84D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.11D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.64D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.89D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.56D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.140D-04-0.778D-04 0.582D-04-0.340D-04-0.270D-04-0.888D-04 Coeff-Com: -0.745D-04 0.145D-03 0.789D-03 0.617D-04-0.799D-02 0.236D-01 Coeff-Com: 0.800D-01-0.658D+00 0.156D+01 Coeff: 0.140D-04-0.778D-04 0.582D-04-0.340D-04-0.270D-04-0.888D-04 Coeff: -0.745D-04 0.145D-03 0.789D-03 0.617D-04-0.799D-02 0.236D-01 Coeff: 0.800D-01-0.658D+00 0.156D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=2.76D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 3: E= 0.656442773123104 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.86D-09 at cycle 25 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.656442773123104 IErMin=16 ErrMin= 4.86D-09 ErrMax= 4.86D-09 EMaxC= 1.00D-01 BMatC= 2.59D-15 BMatP= 1.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.38D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.103D-03-0.257D-04-0.648D-04-0.833D-04 0.259D-04 0.454D-03 Coeff-Com: 0.225D-03-0.274D-02-0.503D-03 0.110D-01-0.174D-01-0.113D-01 Coeff-Com: 0.142D+00-0.604D+00 0.148D+01 Coeff: 0.103D-03-0.257D-04-0.648D-04-0.833D-04 0.259D-04 0.454D-03 Coeff: 0.225D-03-0.274D-02-0.503D-03 0.110D-01-0.174D-01-0.113D-01 Coeff: 0.142D+00-0.604D+00 0.148D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.24D-09 MaxDP=9.19D-08 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 26 Pass 2 IDiag 1: RMSDP=6.24D-09 MaxDP=9.19D-08 DE=-3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.656442773123 A.U. after 26 cycles Convg = 0.6244D-08 -V/T = 1.0053 KE=-1.249965465661D+02 PE=-9.109251507986D+02 EE= 4.924967603011D+02 Leave Link 502 at Fri May 8 12:25:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:25:05 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:25:05 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.3587234640 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 12:25:06 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 2.019D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:25:06 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 12:25:06 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= -230.852653689756 Leave Link 401 at Fri May 8 12:25:07 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 12:25:09 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000041 CU -0.000168 UV -0.000071 TOTAL -230.526224 ITN= 1 MaxIt= 64 E= -230.5259429901 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5262472441 DE=-3.04D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5262661156 DE=-1.89D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5262592586 DE= 6.86D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5262574009 DE= 1.86D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5262548213 DE= 2.58D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5262543400 DE= 4.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5262538343 DE= 5.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5262537884 DE= 4.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5262537462 DE= 4.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5262537858 DE=-3.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5262538177 DE=-3.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5262538555 DE=-3.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5262538841 DE=-2.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5262539074 DE=-2.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5262539242 DE=-1.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5262539364 DE=-1.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5262539449 DE=-8.52D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5519264942 ( 4) 0.8460666 ( 6)-0.2552981 ( 20) 0.2501725 ( 47)-0.1595919 ( 37) 0.1366967 ( 22) 0.1298403 ( 5)-0.1050736 ( 7)-0.0955952 ( 137)-0.0950754 ( 58) 0.0889103 ( 1) 0.0865738 ( 24) 0.0748710 ( 113) 0.0626037 ( 71)-0.0621964 ( 21)-0.0610305 ( 106) 0.0608015 ( 70)-0.0568077 ( 32)-0.0555575 ( 66) 0.0387004 ( 45) 0.0370244 ( 26) 0.0352194 ( 166)-0.0342267 ( 125)-0.0318648 ( 19)-0.0288995 ( 76) 0.0288771 ( 149) 0.0286859 ( 9)-0.0282938 ( 108)-0.0280282 ( 109)-0.0279397 ( 107)-0.0265206 ( 39)-0.0248310 ( 154)-0.0240360 ( 72)-0.0238888 ( 99)-0.0228008 ( 63) 0.0224640 ( 173)-0.0223684 ( 52)-0.0223674 ( 68) 0.0223031 ( 132) 0.0209959 ( 2)-0.0196096 ( 168)-0.0192408 ( 74)-0.0186819 ( 28) 0.0186192 ( 3)-0.0185910 ( 103) 0.0174437 ( 86)-0.0173598 ( 123)-0.0172259 ( 56) 0.0153240 ( 150) 0.0150782 ( 151) 0.0149432 ( ( 2) EIGENVALUE -230.5262539509 ( 1) 0.7968851 ( 3)-0.2552922 ( 2) 0.2408055 ( 13)-0.2375059 ( 9)-0.2102444 ( 31)-0.1864315 ( 64) 0.1236127 ( 4)-0.0819071 ( 17) 0.0808551 ( 23) 0.0800087 ( 101)-0.0770988 ( 36) 0.0679206 ( 30)-0.0663189 ( 67) 0.0658284 ( 41) 0.0628040 ( 78)-0.0589957 ( 69)-0.0577987 ( 48)-0.0555953 ( 43)-0.0534993 ( 20)-0.0494044 ( 105)-0.0462731 ( 62)-0.0410982 ( 73) 0.0410738 ( 88) 0.0399843 ( 33) 0.0391731 ( 57)-0.0379296 ( 6)-0.0362761 ( 84) 0.0348438 ( 85) 0.0337058 ( 160) 0.0334796 ( 42)-0.0316482 ( 152) 0.0311147 ( 171) 0.0291151 ( 135) 0.0273272 ( 50)-0.0271115 ( 38)-0.0266956 ( 142)-0.0248239 ( 14)-0.0243614 ( 55)-0.0237711 ( 120)-0.0235596 ( 34)-0.0233375 ( 51)-0.0233166 ( 126)-0.0232204 ( 60)-0.0231856 ( 95)-0.0226931 ( 46) 0.0215725 ( 116) 0.0212893 ( 93) 0.0206242 ( 90)-0.0202406 ( 53)-0.0202271 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192446D+01 2 0.106054D-01 0.172343D+01 3 0.653393D-02 0.809345D-02 0.168380D+01 4 0.360567D-01 0.179110D+00 0.427974D+00 0.331228D+00 5 -0.209821D-02 0.424690D+00 0.134558D-01 0.622750D-01 0.257123D+00 6 -0.100240D-02 0.172665D-01 -0.612429D-01 0.285062D-01 -0.161354D-02 6 6 0.799594D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191002D+01 2 -0.106057D-01 0.959019D+00 3 -0.653403D-02 -0.809340D-02 0.180599D+01 4 -0.360566D-01 -0.179110D+00 -0.427975D+00 0.103277D+01 5 0.209809D-02 -0.424690D+00 -0.134554D-01 -0.622747D-01 0.197340D+00 6 0.100233D-02 -0.172667D-01 0.612427D-01 -0.285061D-01 0.161379D-02 6 6 0.948596D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191724D+01 2 -0.126765D-06 0.134122D+01 3 -0.488024D-07 0.245580D-07 0.174489D+01 4 0.164399D-07 -0.198269D-06 -0.157151D-06 0.682001D+00 5 -0.583038D-07 -0.107831D-06 0.182951D-06 0.129737D-06 0.227232D+00 6 -0.354991D-07 -0.840827D-07 -0.589007D-07 0.148943D-07 0.121290D-06 6 6 0.874095D-01 MCSCF converged. Leave Link 510 at Fri May 8 12:27:45 2009, MaxMem= 157286400 cpu: 153.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:27:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:27:46 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0256725 Derivative Coupling 0.0006440815 0.0007606505 0.0028564076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001672687 0.0002416233 0.0006733022 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0115252322 0.0086203998 0.0410660516 -0.0377366701 -0.0076592039 -0.0106250010 0.0344623507 -0.0026612440 -0.0318291705 0.0313552252 -0.0141332623 -0.0354932179 0.0013739599 -0.0051266714 0.0014530032 -0.0602682276 -0.0024894987 -0.0189761010 -0.0008761723 0.0079182106 -0.0016053497 0.0160617069 0.0155559318 0.0458624727 0.0013587041 0.0014465264 0.0044335195 0.0019325407 -0.0024734621 0.0021840834 Unscaled Gradient Difference 0.0010494653 0.0002284272 -0.0013743546 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000957033 0.0010809631 -0.0003906217 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0076291199 -0.0214236090 -0.0042539332 0.0290136145 0.0075495058 -0.0065261996 0.0212148158 0.0070149857 0.0001543183 -0.0103056967 -0.0181832000 0.0999739728 0.0013805667 0.0120642799 -0.0034285344 -0.0351114393 -0.0609490657 -0.0569415398 0.0019901688 0.0098058705 -0.0034612348 -0.0296212341 0.0945530694 -0.0253430975 0.0126231223 -0.0101507315 0.0203849075 0.0000417936 -0.0215904954 -0.0187936828 Gradient of iOther State -0.0478359404 -0.0103104883 0.0095977628 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0083166679 -0.0081728952 0.0027388099 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0063409062 0.0054837806 -0.0016493618 0.0408453263 -0.0024016402 -0.0154770296 0.0244605397 -0.0036741571 -0.0068787405 -0.0455299847 -0.0216333898 -0.0179488720 -0.0017934484 0.0009133676 0.0000490991 -0.0176371224 0.0048784215 0.0219152793 -0.0029288382 0.0038001738 0.0004495497 0.0407399900 0.0373631221 0.0071950064 0.0056761462 -0.0024209873 0.0022166706 0.0020275703 -0.0038253076 -0.0022081741 Gradient of iVec State. -0.0467864751 -0.0100820610 0.0082234082 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0084123712 -0.0070919321 0.0023481882 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0012882137 -0.0159398284 -0.0059032950 0.0698589408 0.0051478656 -0.0220032293 0.0456753554 0.0033408286 -0.0067244222 -0.0558356814 -0.0398165899 0.0820251008 -0.0004128817 0.0129776475 -0.0033794353 -0.0527485617 -0.0560706442 -0.0350262604 -0.0009386695 0.0136060443 -0.0030116851 0.0111187559 0.1319161915 -0.0181480911 0.0182992685 -0.0125717188 0.0226015781 0.0020693639 -0.0254158030 -0.0210018569 The angle between DerCp and UGrDif has cos=-0.044 and it is: 1.614 rad or : 92.49 degrees. The length**2 of DerCp is:0.0149 and GrDif is:0.0328 But the length of DerCp is:0.1220 and GrDif is:0.1812 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1220) and UGrDif(L=0.1812) is 92.49 degs Angle of Force (L=0.2219) and UGrDif(L=0.1812) is 29.61 degs Angle of Force (L=0.2219) and DerCp (L=0.1220) is 89.13 degs Projected Gradient of iVec State. -0.0479687517 -0.0103993142 0.0094143896 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0082940754 -0.0082689603 0.0027000712 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0079672214 0.0060927659 -0.0053289148 0.0425374325 -0.0021699459 -0.0140118590 0.0197050750 -0.0038891543 -0.0038153610 -0.0478645713 -0.0190450965 -0.0212479025 -0.0020190224 0.0005967224 0.0001394667 -0.0094545501 0.0092197209 0.0275790584 -0.0029781319 0.0023757307 0.0008374645 0.0411819313 0.0294989829 0.0044712200 0.0046956032 -0.0018776991 0.0004169481 0.0018381316 -0.0021337525 -0.0011545812 Projected Ivec Gradient: RMS= 0.01079 MAX= 0.04797 Leave Link 1003 at Fri May 8 12:28:39 2009, MaxMem= 157286400 cpu: 53.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.131916191 RMS 0.021966602 Leave Link 716 at Fri May 8 12:28:39 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 12:28:40 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.136300255 ECS= 2.048067778 EG= 0.232511346 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.416879379 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.7013012136 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:28:45 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 12:28:45 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 12:28:46 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 12:28:46 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= 0.264518486500364 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.264518486500364 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 9.46D-05 BMatP= 9.46D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.94D-04 MaxDP=3.63D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.264201271000815 Delta-E= -0.000317215500 Rises=F Damp=F DIIS: error= 6.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.264201271000815 IErMin= 2 ErrMin= 6.60D-04 ErrMax= 6.60D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 9.46D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03 Coeff-Com: -0.453D+00 0.145D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.450D+00 0.145D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=2.79D-03 DE=-3.17D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.264133406376615 Delta-E= -0.000067864624 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.264133406376615 IErMin= 3 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 7.74D-07 BMatP= 1.24D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.222D+00-0.856D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.221D+00-0.855D+00 0.163D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=1.12D-03 DE=-6.79D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.264126937433289 Delta-E= -0.000006468943 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.264126937433289 IErMin= 4 ErrMin= 2.45D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 7.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.419D+00-0.944D+00 0.163D+01 Coeff: -0.104D+00 0.419D+00-0.944D+00 0.163D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=2.69D-04 DE=-6.47D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.264126457035331 Delta-E= -0.000000480398 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.264126457035331 IErMin= 5 ErrMin= 8.80D-06 ErrMax= 8.80D-06 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-01-0.732D-01 0.197D+00-0.589D+00 0.145D+01 Coeff: 0.168D-01-0.732D-01 0.197D+00-0.589D+00 0.145D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=1.29D-04 DE=-4.80D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.264126378715616 Delta-E= -0.000000078320 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.264126378715616 IErMin= 6 ErrMin= 5.80D-06 ErrMax= 5.80D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 5.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-02 0.373D-01-0.102D+00 0.361D+00-0.134D+01 0.205D+01 Coeff: -0.855D-02 0.373D-01-0.102D+00 0.361D+00-0.134D+01 0.205D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=9.57D-05 DE=-7.83D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.264126338009405 Delta-E= -0.000000040706 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.264126338009405 IErMin= 7 ErrMin= 4.11D-06 ErrMax= 4.11D-06 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.377D-02 0.190D-01-0.145D+00 0.811D+00-0.171D+01 Coeff-Com: 0.203D+01 Coeff: 0.467D-03-0.377D-02 0.190D-01-0.145D+00 0.811D+00-0.171D+01 Coeff: 0.203D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=7.36D-05 DE=-4.07D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.264126316064960 Delta-E= -0.000000021944 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.264126316064960 IErMin= 8 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 6.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-02-0.161D-01 0.281D-01 0.295D-01-0.537D+00 0.149D+01 Coeff-Com: -0.285D+01 0.284D+01 Coeff: 0.440D-02-0.161D-01 0.281D-01 0.295D-01-0.537D+00 0.149D+01 Coeff: -0.285D+01 0.284D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=9.17D-05 DE=-2.19D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.264126293678146 Delta-E= -0.000000022387 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.264126293678146 IErMin= 9 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.459D-02-0.765D-02-0.162D-01 0.222D+00-0.624D+00 Coeff-Com: 0.151D+01-0.272D+01 0.264D+01 Coeff: -0.130D-02 0.459D-02-0.765D-02-0.162D-01 0.222D+00-0.624D+00 Coeff: 0.151D+01-0.272D+01 0.264D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=1.09D-04 DE=-2.24D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.264126276320766 Delta-E= -0.000000017357 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.264126276320766 IErMin=10 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-03-0.346D-02 0.583D-02 0.714D-02-0.104D+00 0.239D+00 Coeff-Com: -0.404D+00 0.620D+00-0.124D+01 0.188D+01 Coeff: 0.982D-03-0.346D-02 0.583D-02 0.714D-02-0.104D+00 0.239D+00 Coeff: -0.404D+00 0.620D+00-0.124D+01 0.188D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=7.97D-05 DE=-1.74D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.264126269894859 Delta-E= -0.000000006426 Rises=F Damp=F DIIS: error= 6.93D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.264126269894859 IErMin=11 ErrMin= 6.93D-07 ErrMax= 6.93D-07 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-04 0.606D-05 0.163D-02-0.131D-01 0.640D-01-0.126D+00 Coeff-Com: 0.206D+00-0.280D+00 0.262D+00-0.668D+00 0.155D+01 Coeff: -0.745D-04 0.606D-05 0.163D-02-0.131D-01 0.640D-01-0.126D+00 Coeff: 0.206D+00-0.280D+00 0.262D+00-0.668D+00 0.155D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=4.15D-05 DE=-6.43D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.264126268533431 Delta-E= -0.000000001361 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.264126268533431 IErMin=12 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 5.46D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.381D-03 0.236D-03 0.666D-05 0.449D-03 0.101D-02 Coeff-Com: -0.417D-01 0.130D+00-0.148D+00 0.611D-01-0.392D+00 0.139D+01 Coeff: 0.121D-03-0.381D-03 0.236D-03 0.666D-05 0.449D-03 0.101D-02 Coeff: -0.417D-01 0.130D+00-0.148D+00 0.611D-01-0.392D+00 0.139D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=1.69D-05 DE=-1.36D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.264126268367591 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.264126268367591 IErMin=13 ErrMin= 7.43D-08 ErrMax= 7.43D-08 EMaxC= 1.00D-01 BMatC= 6.73D-13 BMatP= 5.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.419D-03-0.759D-03 0.192D-03 0.652D-02-0.187D-01 Coeff-Com: 0.460D-01-0.761D-01 0.745D-01-0.353D-01 0.407D-01-0.344D+00 Coeff-Com: 0.131D+01 Coeff: -0.112D-03 0.419D-03-0.759D-03 0.192D-03 0.652D-02-0.187D-01 Coeff: 0.460D-01-0.761D-01 0.745D-01-0.353D-01 0.407D-01-0.344D+00 Coeff: 0.131D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=2.73D-06 DE=-1.66D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.264126268360570 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.264126268360570 IErMin=14 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 7.35D-14 BMatP= 6.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-04-0.185D-03 0.397D-03-0.465D-03-0.138D-02 0.498D-02 Coeff-Com: -0.129D-01 0.220D-01-0.202D-01 0.990D-02-0.793D-02 0.755D-01 Coeff-Com: -0.500D+00 0.143D+01 Coeff: 0.457D-04-0.185D-03 0.397D-03-0.465D-03-0.138D-02 0.498D-02 Coeff: -0.129D-01 0.220D-01-0.202D-01 0.990D-02-0.793D-02 0.755D-01 Coeff: -0.500D+00 0.143D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=3.25D-07 DE=-7.02D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.264126268360002 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.59D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.264126268360002 IErMin=15 ErrMin= 9.59D-09 ErrMax= 9.59D-09 EMaxC= 1.00D-01 BMatC= 6.98D-15 BMatP= 7.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.675D-04-0.137D-03 0.773D-04 0.113D-02-0.311D-02 Coeff-Com: 0.671D-02-0.110D-01 0.101D-01-0.504D-02 0.360D-02-0.397D-01 Coeff-Com: 0.241D+00-0.844D+00 0.164D+01 Coeff: -0.169D-04 0.675D-04-0.137D-03 0.773D-04 0.113D-02-0.311D-02 Coeff: 0.671D-02-0.110D-01 0.101D-01-0.504D-02 0.360D-02-0.397D-01 Coeff: 0.241D+00-0.844D+00 0.164D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=1.73D-07 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.264126268360002 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.87D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.264126268360002 IErMin=16 ErrMin= 2.87D-09 ErrMax= 2.87D-09 EMaxC= 1.00D-01 BMatC= 5.96D-16 BMatP= 6.98D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.95D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.189D-05 0.911D-05-0.378D-04 0.417D-04-0.716D-04-0.429D-03 Coeff-Com: 0.237D-02-0.299D-02 0.118D-02-0.218D-03 0.129D-01-0.844D-01 Coeff-Com: 0.319D+00-0.849D+00 0.160D+01 Coeff: -0.189D-05 0.911D-05-0.378D-04 0.417D-04-0.716D-04-0.429D-03 Coeff: 0.237D-02-0.299D-02 0.118D-02-0.218D-03 0.129D-01-0.844D-01 Coeff: 0.319D+00-0.849D+00 0.160D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=2.77D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.85D-09 MaxDP=2.77D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.264126268360 A.U. after 17 cycles Convg = 0.5854D-08 -V/T = 1.0054 KE=-4.929510410014D+01 PE=-1.674235679973D+02 EE= 9.828149715228D+01 Leave Link 502 at Fri May 8 12:28:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:28:46 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: 0.264126268360 ONIOM: gridpoint 2 method: high system: model energy: -230.526253950857 ONIOM: gridpoint 3 method: low system: real energy: 0.656442773123 ONIOM: extrapolated energy = -230.133937446094 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1224) and UGrDif(L=0.1812) is 92.54 degs Angle of Force (L=0.2172) and UGrDif(L=0.1812) is 26.87 degs Angle of Force (L=0.2172) and DerCp (L=0.1224) is 89.31 degs Conical Intersection: SCoef= 0.28337095 EDif= -0.02567254 (' Scaled Projected Gradient of iVec State. ') -0.0345099074 -0.0074790671 0.0065482509 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0060238750 -0.0057669139 0.0018782363 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0034859339 -0.0020314467 -0.0055898552 0.0504290993 -0.0001055655 -0.0158836390 0.0257893119 -0.0019484025 -0.0039333414 -0.0505769238 -0.0241819859 0.0064230020 -0.0016274804 0.0039316207 -0.0008082944 -0.0195405686 -0.0077718498 0.0116205127 -0.0024281487 0.0051474611 -0.0001348731 0.0198481484 0.0530651561 0.0001408893 0.0082189805 -0.0046981393 0.0061181270 0.0018595478 -0.0081608672 -0.0063790150 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:28:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034509907 0.007479067 -0.006548251 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.006023875 0.005766914 -0.001878236 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.003485934 0.002031447 0.005589855 26 6 -0.050429099 0.000105566 0.015883639 27 6 -0.025789312 0.001948403 0.003933341 28 6 0.050576924 0.024181986 -0.006423002 29 1 0.001627480 -0.003931621 0.000808294 30 6 0.019540569 0.007771850 -0.011620513 31 1 0.002428149 -0.005147461 0.000134873 32 6 -0.019848148 -0.053065156 -0.000140889 33 1 -0.008218980 0.004698139 -0.006118127 34 1 -0.001859548 0.008160867 0.006379015 ------------------------------------------------------------------- Cartesian Forces: Max 0.053065156 RMS 0.010914226 Leave Link 716 at Fri May 8 12:28:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048125763 RMS 0.005362028 Search for a local minimum. Step number 22 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- 0.00357 0.00469 0.00630 0.00731 0.00894 Eigenvalues --- 0.01263 0.01389 0.01674 0.01768 0.01926 Eigenvalues --- 0.02130 0.02274 0.02383 0.02542 0.02659 Eigenvalues --- 0.03078 0.03327 0.03651 0.03711 0.04336 Eigenvalues --- 0.04744 0.04785 0.04894 0.05024 0.05130 Eigenvalues --- 0.05562 0.05740 0.05926 0.06473 0.06644 Eigenvalues --- 0.06740 0.07131 0.07229 0.07700 0.07814 Eigenvalues --- 0.08297 0.09097 0.09377 0.09868 0.09990 Eigenvalues --- 0.10448 0.10530 0.11067 0.11741 0.12263 Eigenvalues --- 0.12757 0.13103 0.13729 0.15221 0.15876 Eigenvalues --- 0.16023 0.16086 0.16674 0.17963 0.18069 Eigenvalues --- 0.19162 0.20459 0.21539 0.23188 0.23647 Eigenvalues --- 0.27328 0.29104 0.29433 0.29770 0.30072 Eigenvalues --- 0.30183 0.30275 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.32915 0.33180 Eigenvalues --- 0.35170 0.36487 0.36493 0.36499 0.36600 Eigenvalues --- 0.39560 0.44664 0.47467 0.50002 0.62449 Eigenvalues --- 1.887741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 77.97 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.232 Iteration 1 RMS(Cart)= 0.03164005 RMS(Int)= 0.00049066 Iteration 2 RMS(Cart)= 0.00080402 RMS(Int)= 0.00016964 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00016964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12216 0.00000 0.00000 0.00002 0.00002 2.12218 R2 2.12147 0.00000 0.00000 -0.00002 -0.00002 2.12145 R3 2.92616 0.00077 0.00000 0.00537 0.00533 2.93149 R4 3.03463 -0.03005 0.00000 -0.01329 -0.01364 3.02099 R5 2.12013 0.00000 0.00000 0.00002 0.00002 2.12015 R6 2.12049 0.00000 0.00000 -0.00001 -0.00001 2.12048 R7 2.83707 -0.00392 0.00000 -0.00892 -0.00869 2.82837 R8 2.12096 0.00000 0.00000 -0.00005 -0.00005 2.12091 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.88129 -0.00509 0.00000 -0.00466 -0.00427 2.87702 R11 2.11879 0.00000 0.00000 0.00001 0.00001 2.11880 R12 2.12415 0.00000 0.00000 0.00005 0.00005 2.12420 R13 2.87647 -0.00439 0.00000 -0.00647 -0.00623 2.87024 R14 2.11843 0.00000 0.00000 -0.00001 -0.00001 2.11842 R15 2.12294 0.00000 0.00000 -0.00004 -0.00004 2.12289 R16 2.87962 -0.00541 0.00000 -0.00607 -0.00566 2.87396 R17 2.12217 0.00000 0.00000 0.00004 0.00004 2.12221 R18 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R19 2.82364 -0.00421 0.00000 -0.01118 -0.01095 2.81269 R20 2.12067 0.00000 0.00000 0.00001 0.00001 2.12068 R21 2.11964 0.00000 0.00000 -0.00001 -0.00001 2.11963 R22 2.81675 -0.00013 0.00000 -0.00608 -0.00605 2.81069 R23 2.12145 0.00000 0.00000 -0.00003 -0.00003 2.12142 R24 2.12210 0.00000 0.00000 0.00002 0.00002 2.12212 R25 2.83660 -0.00057 0.00000 -0.00108 -0.00144 2.83516 R26 2.61994 0.00386 0.00000 -0.00997 -0.01000 2.60993 R27 2.64062 -0.00198 0.00000 -0.01219 -0.01244 2.62817 R28 2.95999 -0.04813 0.00000 -0.03763 -0.03775 2.92225 R29 2.02643 0.00045 0.00000 0.00084 0.00084 2.02727 R30 2.84580 -0.02518 0.00000 -0.02735 -0.02758 2.81821 R31 2.02789 0.00046 0.00000 0.00090 0.00090 2.02879 R32 2.84640 -0.02393 0.00000 -0.02579 -0.02586 2.82054 R33 2.02993 0.00086 0.00000 0.00055 0.00055 2.03048 R34 2.77832 -0.01188 0.00000 -0.01390 -0.01397 2.76435 R35 2.03320 0.00085 0.00000 0.00051 0.00051 2.03371 A1 1.80392 0.00137 0.00000 -0.00881 -0.00886 1.79506 A2 1.92692 -0.00287 0.00000 -0.00282 -0.00284 1.92408 A3 2.09999 -0.00061 0.00000 -0.00005 -0.00032 2.09967 A4 1.98283 -0.00220 0.00000 -0.00222 -0.00219 1.98064 A5 2.13911 -0.00296 0.00000 -0.00152 -0.00127 2.13784 A6 1.49235 0.00732 0.00000 0.01962 0.01946 1.51181 A7 1.81564 -0.00008 0.00000 -0.00615 -0.00606 1.80958 A8 1.95278 0.00158 0.00000 0.00264 0.00227 1.95505 A9 1.96399 -0.00242 0.00000 0.00256 0.00297 1.96696 A10 1.87595 -0.00036 0.00000 -0.00018 -0.00011 1.87584 A11 1.86860 0.00144 0.00000 -0.00339 -0.00372 1.86488 A12 1.97525 -0.00006 0.00000 0.00319 0.00326 1.97851 A13 1.88657 0.00089 0.00000 -0.00085 -0.00092 1.88565 A14 1.93310 0.00266 0.00000 0.00872 0.00865 1.94175 A15 1.90920 -0.00611 0.00000 -0.02114 -0.02102 1.88818 A16 1.89053 -0.00094 0.00000 0.00511 0.00510 1.89563 A17 1.87816 0.00089 0.00000 -0.00091 -0.00085 1.87731 A18 1.96383 0.00258 0.00000 0.00880 0.00860 1.97243 A19 1.81915 0.00137 0.00000 -0.00929 -0.00955 1.80959 A20 1.94614 0.00042 0.00000 0.00501 0.00480 1.95094 A21 2.06983 -0.00287 0.00000 0.00704 0.00777 2.07760 A22 1.85563 -0.00042 0.00000 0.00019 0.00031 1.85594 A23 1.84900 0.00140 0.00000 -0.00390 -0.00415 1.84486 A24 1.90750 0.00043 0.00000 -0.00077 -0.00103 1.90647 A25 1.78242 0.00091 0.00000 -0.01288 -0.01264 1.76978 A26 1.91745 0.00061 0.00000 0.00028 0.00009 1.91754 A27 2.18069 -0.00230 0.00000 0.02045 0.01994 2.20063 A28 1.82192 -0.00031 0.00000 -0.00579 -0.00584 1.81608 A29 1.76876 0.00111 0.00000 -0.01602 -0.01585 1.75290 A30 1.94248 0.00041 0.00000 0.00441 0.00432 1.94680 A31 1.87319 0.00005 0.00000 -0.00212 -0.00218 1.87101 A32 1.87573 0.00133 0.00000 -0.00058 -0.00081 1.87492 A33 2.12433 -0.00228 0.00000 0.00480 0.00529 2.12961 A34 1.85391 -0.00030 0.00000 0.00086 0.00092 1.85483 A35 1.88277 0.00036 0.00000 -0.00027 -0.00042 1.88235 A36 1.83778 0.00104 0.00000 -0.00300 -0.00315 1.83463 A37 1.97437 -0.00028 0.00000 0.00269 0.00267 1.97704 A38 1.93559 0.00240 0.00000 0.00456 0.00431 1.93990 A39 1.76271 -0.00377 0.00000 -0.02035 -0.01997 1.74274 A40 1.91509 -0.00066 0.00000 0.00475 0.00479 1.91988 A41 1.97982 0.00209 0.00000 0.00783 0.00757 1.98739 A42 1.89075 0.00017 0.00000 -0.00107 -0.00107 1.88968 A43 1.92102 -0.00217 0.00000 0.00172 0.00180 1.92282 A44 2.02427 -0.00114 0.00000 0.00254 0.00253 2.02679 A45 1.65705 0.00586 0.00000 -0.00214 -0.00226 1.65479 A46 1.85233 0.00100 0.00000 -0.00556 -0.00558 1.84675 A47 1.99765 -0.00006 0.00000 0.00685 0.00680 2.00445 A48 2.01165 -0.00339 0.00000 -0.00217 -0.00205 2.00960 A49 2.15938 0.00104 0.00000 -0.00023 -0.00029 2.15909 A50 2.11756 0.00058 0.00000 0.00163 0.00150 2.11906 A51 1.99654 -0.00146 0.00000 -0.00310 -0.00297 1.99357 A52 2.02244 0.00101 0.00000 0.00110 0.00102 2.02345 A53 2.18882 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-2.97162 -0.00155 0.00000 -0.03203 -0.03164 -3.00326 D25 1.78623 0.00115 0.00000 0.03561 0.03539 1.82162 D26 -0.20866 0.00070 0.00000 0.03818 0.03808 -0.17058 D27 -2.44715 0.00232 0.00000 0.02771 0.02735 -2.41980 D28 -2.45139 -0.00058 0.00000 0.02272 0.02276 -2.42863 D29 1.83690 -0.00103 0.00000 0.02529 0.02545 1.86235 D30 -0.40159 0.00059 0.00000 0.01482 0.01472 -0.38687 D31 -0.37012 0.00038 0.00000 0.03369 0.03371 -0.33641 D32 -2.36501 -0.00006 0.00000 0.03626 0.03640 -2.32861 D33 1.67968 0.00156 0.00000 0.02579 0.02567 1.70535 D34 -0.78268 -0.00117 0.00000 0.07575 0.07585 -0.70682 D35 1.14339 -0.00087 0.00000 0.06336 0.06352 1.20691 D36 -2.76011 -0.00219 0.00000 0.09715 0.09746 -2.66265 D37 1.25132 -0.00005 0.00000 0.06505 0.06503 1.31635 D38 -3.10579 0.00024 0.00000 0.05266 0.05270 -3.05309 D39 -0.72612 -0.00108 0.00000 0.08645 0.08664 -0.63947 D40 -3.03906 0.00037 0.00000 0.06292 0.06280 -2.97626 D41 -1.11299 0.00067 0.00000 0.05053 0.05047 -1.06252 D42 1.26669 -0.00065 0.00000 0.08432 0.08441 1.35110 D43 -0.73406 0.00055 0.00000 -0.04116 -0.04123 -0.77529 D44 1.25368 0.00087 0.00000 -0.04147 -0.04161 1.21208 D45 -2.91227 0.00183 0.00000 -0.04261 -0.04280 -2.95507 D46 -2.71802 -0.00039 0.00000 -0.02116 -0.02103 -2.73906 D47 -0.73029 -0.00008 0.00000 -0.02147 -0.02141 -0.75169 D48 1.38694 0.00088 0.00000 -0.02261 -0.02260 1.36434 D49 1.63658 -0.00073 0.00000 -0.00832 -0.00820 1.62837 D50 -2.65887 -0.00042 0.00000 -0.00863 -0.00857 -2.66745 D51 -0.54164 0.00055 0.00000 -0.00977 -0.00977 -0.55141 D52 -2.75774 -0.00171 0.00000 -0.02381 -0.02363 -2.78137 D53 -0.59745 -0.00095 0.00000 -0.01204 -0.01193 -0.60938 D54 1.40368 -0.00173 0.00000 -0.02185 -0.02161 1.38206 D55 1.35162 -0.00028 0.00000 -0.02444 -0.02443 1.32719 D56 -2.77128 0.00049 0.00000 -0.01266 -0.01272 -2.78400 D57 -0.77015 -0.00030 0.00000 -0.02247 -0.02241 -0.79256 D58 -0.62253 -0.00058 0.00000 -0.02390 -0.02382 -0.64635 D59 1.53776 0.00019 0.00000 -0.01213 -0.01212 1.52564 D60 -2.74429 -0.00060 0.00000 -0.02194 -0.02181 -2.76610 D61 1.55153 -0.00085 0.00000 -0.00869 -0.00867 1.54286 D62 -2.62910 -0.00204 0.00000 -0.01288 -0.01284 -2.64193 D63 -0.51309 -0.00285 0.00000 -0.01577 -0.01567 -0.52876 D64 -0.56641 0.00081 0.00000 -0.00302 -0.00304 -0.56945 D65 1.53615 -0.00038 0.00000 -0.00721 -0.00721 1.52895 D66 -2.63103 -0.00119 0.00000 -0.01010 -0.01004 -2.64107 D67 -2.69719 0.00014 0.00000 -0.01351 -0.01345 -2.71064 D68 -0.59463 -0.00104 0.00000 -0.01770 -0.01762 -0.61225 D69 1.52138 -0.00186 0.00000 -0.02059 -0.02045 1.50092 D70 1.74559 -0.00121 0.00000 0.02327 0.02331 1.76890 D71 -1.55374 -0.00004 0.00000 0.00936 0.00943 -1.54430 D72 -0.25608 -0.00188 0.00000 0.02038 0.02041 -0.23567 D73 2.72778 -0.00071 0.00000 0.00647 0.00653 2.73431 D74 -2.41172 -0.00032 0.00000 0.02409 0.02409 -2.38762 D75 0.57214 0.00085 0.00000 0.01018 0.01022 0.58235 D76 3.01017 0.00247 0.00000 -0.00604 -0.00595 3.00422 D77 -0.10636 0.00057 0.00000 0.00145 0.00151 -0.10484 D78 0.01646 0.00122 0.00000 0.00663 0.00667 0.02313 D79 -3.10007 -0.00068 0.00000 0.01413 0.01414 -3.08593 D80 -3.03465 0.00061 0.00000 0.00692 0.00681 -3.02785 D81 0.12404 0.00019 0.00000 -0.01629 -0.01627 0.10777 D82 -0.03702 0.00187 0.00000 -0.00558 -0.00566 -0.04267 D83 3.12167 0.00146 0.00000 -0.02879 -0.02873 3.09294 D84 0.74476 -0.00464 0.00000 -0.00103 -0.00099 0.74377 D85 -2.12024 -0.00617 0.00000 -0.00211 -0.00209 -2.12233 D86 -2.42012 -0.00292 0.00000 -0.00803 -0.00797 -2.42809 D87 0.99807 -0.00445 0.00000 -0.00910 -0.00907 0.98899 D88 -0.73971 0.00457 0.00000 0.00355 0.00361 -0.73610 D89 2.23329 0.00568 0.00000 0.00425 0.00442 2.23770 D90 2.38591 0.00491 0.00000 0.02520 0.02519 2.41110 D91 -0.92428 0.00602 0.00000 0.02590 0.02599 -0.89829 D92 3.08097 0.00078 0.00000 -0.01302 -0.01286 3.06811 D93 -1.16449 0.00133 0.00000 -0.00310 -0.00320 -1.16769 D94 -0.35230 0.00402 0.00000 -0.00912 -0.00898 -0.36127 D95 1.68542 0.00457 0.00000 0.00080 0.00069 1.68611 D96 -3.13863 0.00127 0.00000 0.01871 0.01904 -3.11960 D97 1.18479 -0.00498 0.00000 0.00093 0.00107 1.18587 D98 0.17590 -0.00026 0.00000 0.01728 0.01751 0.19341 D99 -1.78386 -0.00652 0.00000 -0.00049 -0.00046 -1.78432 Item Value Threshold Converged? Maximum Force 0.048126 0.000450 NO RMS Force 0.005362 0.000300 NO Maximum Displacement 0.175026 0.001800 NO RMS Displacement 0.031693 0.001200 NO Predicted change in Energy=-4.190298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:28:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985916 0.368139 0.832163 2 1 0 -3.291540 0.369734 1.912782 3 1 0 -3.698967 -0.366851 0.372131 4 6 0 -3.102853 1.796848 0.239218 5 1 0 -3.442413 1.619533 -0.815296 6 1 0 -3.897139 2.401336 0.751897 7 6 0 -1.783149 2.498217 0.157915 8 1 0 -1.338361 2.522418 1.188071 9 1 0 -1.904851 3.553374 -0.204569 10 6 0 -0.858060 1.669422 -0.722522 11 1 0 -0.833804 2.236510 -1.689455 12 1 0 -1.297947 0.662077 -0.957696 13 6 0 0.593643 1.497546 -0.310240 14 1 0 0.842119 2.526077 0.059987 15 1 0 0.655951 0.854391 0.608709 16 6 0 1.767221 1.250467 -1.245440 17 1 0 1.442607 0.472352 -1.987298 18 1 0 1.934422 2.192998 -1.831140 19 6 0 3.112453 0.864597 -0.738665 20 1 0 3.938060 1.071950 -1.469924 21 1 0 3.333925 1.363007 0.241465 22 6 0 2.883078 -0.582806 -0.484432 23 1 0 3.102453 -1.178015 -1.410633 24 1 0 3.501604 -1.045850 0.330487 25 6 0 1.425260 -0.425332 -0.166829 26 6 0 0.410864 -0.718567 -1.057053 27 6 0 0.989862 -0.159374 1.126978 28 6 0 -1.025171 -0.672216 -0.485243 29 1 0 0.548306 -0.997279 -2.083844 30 6 0 -0.483002 -0.169873 1.360726 31 1 0 1.638417 0.044966 1.957772 32 6 0 -1.439653 0.430598 0.431142 33 1 0 -1.601437 -1.576048 -0.559533 34 1 0 -0.846006 -0.778829 2.170410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123007 0.000000 3 H 1.122623 1.755608 0.000000 4 C 1.551279 2.207505 2.248247 0.000000 5 H 2.118607 3.004525 2.328417 1.121936 0.000000 6 H 2.229497 2.416984 2.801135 1.122112 1.809443 7 C 2.537418 3.144080 3.453239 1.496712 2.114800 8 H 2.735329 2.995691 3.819175 2.130775 3.042320 9 H 3.519834 4.067142 4.349667 2.171989 2.544961 10 C 2.939073 3.815211 3.662707 2.445460 2.586498 11 H 3.805385 4.743568 4.385977 3.010260 2.819514 12 H 2.477748 3.507067 2.931217 2.444994 2.352814 13 C 3.923504 4.616105 4.729493 3.749075 4.069362 14 H 4.461704 5.016952 5.393323 4.015807 4.466000 15 H 3.680973 4.185472 4.529096 3.892731 4.405657 16 C 5.261867 6.028359 5.925492 5.120582 5.240374 17 H 5.250907 6.134598 5.718999 5.231908 5.152963 18 H 5.884982 6.682209 6.568280 5.460536 5.501922 19 C 6.316967 6.948826 7.010404 6.360453 6.598641 20 H 7.330512 8.012673 7.986708 7.281559 7.429655 21 H 6.424879 6.904830 7.243691 6.451382 6.863039 22 C 6.089565 6.691776 6.641058 6.482113 6.706087 23 H 6.670005 7.370465 7.077821 7.076555 7.142546 24 H 6.658751 7.117186 7.232635 7.190836 7.525720 25 C 4.591955 5.215852 5.152825 5.060313 5.319419 26 C 4.035862 4.869508 4.365431 4.511523 4.513635 27 C 4.021443 4.384957 4.753731 4.622255 5.155774 28 C 2.581166 3.460145 2.824451 3.307247 3.347254 29 H 4.781024 5.708428 4.946572 5.151187 4.937890 30 C 2.614080 2.912700 3.370245 3.462570 4.085971 31 H 4.770313 4.940847 5.583146 5.338741 5.998666 32 C 1.598639 2.372434 2.396645 2.160951 2.641632 33 H 2.762873 3.571394 2.594183 3.777391 3.696803 34 H 2.772302 2.714075 3.397487 3.931536 4.626868 6 7 8 9 10 6 H 0.000000 7 C 2.197989 0.000000 8 H 2.598509 1.122338 0.000000 9 H 2.492234 1.122302 1.822971 0.000000 10 C 3.456242 1.522451 2.146778 2.216601 0.000000 11 H 3.920636 2.093447 2.935384 2.255251 1.121221 12 H 3.564201 2.202593 2.840215 3.048792 1.124078 13 C 4.702349 2.621001 2.651026 3.237293 1.518868 14 H 4.791124 2.627242 2.455012 2.944685 2.058347 15 H 4.810838 2.975665 2.663692 3.808363 2.174553 16 C 6.115458 4.016392 4.145416 4.457679 2.709440 17 H 6.303733 4.371677 4.692496 4.886337 2.885429 18 H 6.381425 4.227272 4.464892 4.385929 3.049774 19 C 7.329237 5.238271 5.125468 5.717352 4.051293 20 H 8.251915 6.116889 6.083537 6.472881 4.890640 21 H 7.323042 5.242149 4.906175 5.695737 4.312297 22 C 7.510323 5.628408 5.500930 6.333290 4.373252 23 H 8.153685 6.312220 6.337768 6.993834 4.926161 24 H 8.173254 6.365438 6.073982 7.118209 5.242920 25 C 6.096068 4.352756 4.261759 5.188561 3.148070 26 C 5.618272 4.078913 4.313277 4.933431 2.724807 27 C 5.529982 3.961245 3.551953 4.892533 3.190606 28 C 4.384682 3.322623 3.619911 4.325300 2.359554 29 H 6.273276 4.762316 5.162675 5.500736 3.307923 30 C 4.317189 3.202474 2.830173 4.281865 2.804211 31 H 6.135877 4.578759 3.948597 5.435015 4.006898 32 C 3.166375 2.113691 2.226862 3.220600 1.789937 33 H 4.775948 4.140940 4.463267 5.150634 3.333504 34 H 4.629799 3.958207 3.479315 5.052688 3.789873 11 12 13 14 15 11 H 0.000000 12 H 1.797148 0.000000 13 C 2.117996 2.166869 0.000000 14 H 2.439901 3.014973 1.121020 0.000000 15 H 3.067765 2.511638 1.123387 1.769263 0.000000 16 C 2.816870 3.134366 1.520833 2.046249 2.197651 17 H 2.895342 2.933719 2.141094 2.961376 2.739349 18 H 2.772190 3.681688 2.143474 2.209169 3.062552 19 C 4.284750 4.420476 2.632219 2.924513 2.801772 20 H 4.916816 5.276945 3.565267 3.746994 3.891053 21 H 4.675620 4.835652 2.798504 2.755859 2.750474 22 C 4.818281 4.388015 3.098342 3.758598 2.867157 23 H 5.218318 4.791097 3.829310 4.581717 3.767465 24 H 5.800846 5.254724 3.916074 4.461468 3.433084 25 C 3.808827 3.037069 2.099908 3.017005 1.682554 26 C 3.268274 2.199110 2.345697 3.458537 2.304133 27 C 4.122901 3.202299 2.228894 2.893432 1.186516 28 C 3.153956 1.441512 2.712757 3.743412 2.520601 29 H 3.538808 2.725861 3.061353 4.134777 3.269574 30 C 3.900942 2.594486 2.594528 3.273533 1.706417 31 H 4.921078 4.183660 2.888844 3.223599 1.854826 32 C 2.850492 1.415109 2.412948 3.120140 2.145387 33 H 4.049888 2.293435 3.785169 4.814790 3.516763 34 H 4.898059 3.473544 3.661706 4.269199 2.713336 16 17 18 19 20 16 C 0.000000 17 H 1.123026 0.000000 18 H 1.122215 1.796354 0.000000 19 C 1.488411 2.121633 2.084684 0.000000 20 H 2.189705 2.618107 2.324176 1.122213 0.000000 21 H 2.162895 3.055771 2.634993 1.121659 1.838082 22 C 2.277095 2.333864 3.227795 1.487354 2.195997 23 H 2.776266 2.410673 3.592332 2.150326 2.400853 24 H 3.280961 3.452034 4.197479 2.223585 2.813725 25 C 2.022039 2.029839 3.144015 2.199439 3.202199 26 C 2.398392 1.829791 3.376040 3.147437 3.977125 27 C 2.867107 3.209792 3.895678 3.005749 4.117272 28 C 3.474487 3.107432 4.333599 4.421080 5.352138 29 H 2.690917 1.723053 3.487556 3.442519 4.018587 30 C 3.724644 3.915314 4.649205 4.290089 5.394488 31 H 3.424966 3.972981 4.365491 3.180464 4.253488 32 C 3.710411 3.762714 4.428132 4.720007 5.739790 33 H 4.450563 3.937087 5.322123 5.311270 6.206991 34 H 4.755526 4.908130 5.707446 5.180054 6.290048 21 22 23 24 25 21 H 0.000000 22 C 2.125178 0.000000 23 H 3.039704 1.122607 0.000000 24 H 2.416327 1.122977 1.791170 0.000000 25 C 2.647237 1.500301 2.219585 2.223414 0.000000 26 C 3.816200 2.541292 2.753318 3.403683 1.381117 27 C 2.931963 2.521944 3.455450 2.780123 1.390770 28 C 4.865383 3.909271 4.260218 4.614836 2.483335 29 H 4.328705 2.860256 2.647555 3.814882 2.184289 30 C 4.262793 3.860779 4.642442 4.207828 2.457671 31 H 2.749125 2.812053 3.871077 2.703591 2.186446 32 C 4.867485 4.533350 5.158536 5.158106 3.049248 33 H 5.799779 4.593804 4.796809 5.207137 3.261787 34 H 5.077412 4.581777 5.345423 4.728460 3.278154 26 27 28 29 30 26 C 0.000000 27 C 2.327644 0.000000 28 C 1.546387 2.631087 0.000000 29 H 1.072786 3.347601 2.266500 0.000000 30 C 2.635473 1.491335 1.988440 3.689615 0.000000 31 H 3.343506 1.073590 3.684748 4.313847 2.214281 32 C 2.638128 2.595149 1.492566 3.509411 1.462830 33 H 2.243247 3.400899 1.074483 2.698127 2.629756 34 H 3.464083 2.200656 2.663824 4.482243 1.076191 31 32 33 34 31 H 0.000000 32 C 3.457430 0.000000 33 H 4.411480 2.243711 0.000000 34 H 2.626063 2.200042 2.942588 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): 1.6868073 0.5785563 0.5118718 Leave Link 202 at Fri May 8 12:28:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 12:28:49 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= 463.362260206 ECS= 6.015472561 EG= 0.763299108 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 470.141031875 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 546.1490611179 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:28:49 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 12:28:49 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 12:28:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 12:28:50 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= 0.708282382902326 DIIS: error= 4.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.708282382902326 IErMin= 1 ErrMin= 4.09D-03 ErrMax= 4.09D-03 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.56D-04 MaxDP=1.02D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.703983381696617 Delta-E= -0.004299001206 Rises=F Damp=F DIIS: error= 1.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.703983381696617 IErMin= 2 ErrMin= 1.72D-03 ErrMax= 1.72D-03 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: -0.471D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.463D+00 0.146D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=5.86D-04 MaxDP=6.83D-03 DE=-4.30D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.702995949909223 Delta-E= -0.000987431787 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.702995949909223 IErMin= 3 ErrMin= 4.02D-04 ErrMax= 4.02D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: 0.190D+00-0.740D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.190D+00-0.737D+00 0.155D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=2.34D-03 DE=-9.87D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.702848021939985 Delta-E= -0.000147927969 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.702848021939985 IErMin= 4 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 3.69D-06 BMatP= 1.28D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: -0.179D+00 0.716D+00-0.174D+01 0.220D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D+00 0.715D+00-0.173D+01 0.220D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.70D-04 MaxDP=2.81D-03 DE=-1.48D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.702760488107060 Delta-E= -0.000087533833 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.702760488107060 IErMin= 5 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 3.69D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.367D-01-0.157D+00 0.452D+00-0.122D+01 0.189D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.366D-01-0.156D+00 0.452D+00-0.122D+01 0.189D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=2.59D-03 DE=-8.75D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.702704251871751 Delta-E= -0.000056236235 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.702704251871751 IErMin= 6 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.89D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.883D-02-0.360D-01 0.941D-01-0.863D-01-0.821D+00 0.184D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.882D-02-0.360D-01 0.940D-01-0.862D-01-0.820D+00 0.184D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=2.52D-03 DE=-5.62D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.702667431642112 Delta-E= -0.000036820230 Rises=F Damp=F DIIS: error= 6.77D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.702667431642112 IErMin= 7 ErrMin= 6.77D-05 ErrMax= 6.77D-05 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.816D-02 0.121D-01 0.417D-01-0.223D+00-0.301D+00 Coeff-Com: 0.148D+01 Coeff: 0.247D-02-0.816D-02 0.121D-01 0.417D-01-0.223D+00-0.301D+00 Coeff: 0.148D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=1.75D-03 DE=-3.68D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.702651065143073 Delta-E= -0.000016366499 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.702651065143073 IErMin= 8 ErrMin= 4.43D-05 ErrMax= 4.43D-05 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 5.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-03 0.328D-02-0.123D-01 0.411D-01 0.376D-01-0.351D+00 Coeff-Com: -0.119D+00 0.140D+01 Coeff: -0.853D-03 0.328D-02-0.123D-01 0.411D-01 0.376D-01-0.351D+00 Coeff: -0.119D+00 0.140D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=1.34D-03 DE=-1.64D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.702643476644767 Delta-E= -0.000007588498 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.702643476644767 IErMin= 9 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.188D-01-0.387D-01 0.491D-01-0.159D-01 0.416D-01 Coeff-Com: -0.253D+00-0.669D-01 0.127D+01 Coeff: -0.514D-02 0.188D-01-0.387D-01 0.491D-01-0.159D-01 0.416D-01 Coeff: -0.253D+00-0.669D-01 0.127D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.52D-05 MaxDP=8.05D-04 DE=-7.59D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.702640616129656 Delta-E= -0.000002860515 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.702640616129656 IErMin=10 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03 0.308D-02-0.857D-02 0.585D-02 0.114D-01-0.128D-02 Coeff-Com: 0.646D-01-0.211D+00-0.319D+00 0.146D+01 Coeff: -0.635D-03 0.308D-02-0.857D-02 0.585D-02 0.114D-01-0.128D-02 Coeff: 0.646D-01-0.211D+00-0.319D+00 0.146D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=6.21D-04 DE=-2.86D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.702638852589871 Delta-E= -0.000001763540 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.702638852589871 IErMin=11 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 5.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-02 0.103D-01-0.248D-01 0.309D-01-0.216D-01 0.336D-01 Coeff-Com: -0.364D-02-0.564D-01-0.133D+00-0.267D+00 0.143D+01 Coeff: -0.263D-02 0.103D-01-0.248D-01 0.309D-01-0.216D-01 0.336D-01 Coeff: -0.364D-02-0.564D-01-0.133D+00-0.267D+00 0.143D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=5.59D-04 DE=-1.76D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.702637477154894 Delta-E= -0.000001375435 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.702637477154894 IErMin=12 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 4.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.370D-02-0.745D-02 0.105D-01-0.115D-01 0.809D-02 Coeff-Com: 0.187D-01-0.147D-01-0.607D-01-0.221D+00-0.246D+00 0.152D+01 Coeff: -0.109D-02 0.370D-02-0.745D-02 0.105D-01-0.115D-01 0.809D-02 Coeff: 0.187D-01-0.147D-01-0.607D-01-0.221D+00-0.246D+00 0.152D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=6.23D-04 DE=-1.38D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.702636207690262 Delta-E= -0.000001269465 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.702636207690262 IErMin=13 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.346D-02-0.730D-02 0.809D-02-0.758D-02 0.108D-01 Coeff-Com: 0.947D-02-0.276D-01-0.367D-01 0.182D+00-0.604D+00 0.755D-02 Coeff-Com: 0.146D+01 Coeff: -0.102D-02 0.346D-02-0.730D-02 0.809D-02-0.758D-02 0.108D-01 Coeff: 0.947D-02-0.276D-01-0.367D-01 0.182D+00-0.604D+00 0.755D-02 Coeff: 0.146D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=6.13D-04 DE=-1.27D-06 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.702635209764821 Delta-E= -0.000000997925 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.702635209764821 IErMin=14 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-03 0.309D-02-0.511D-02 0.547D-02-0.966D-02 0.632D-02 Coeff-Com: 0.242D-01-0.258D-01-0.838D-01 0.186D+00-0.218D-01-0.662D+00 Coeff-Com: 0.262D+00 0.132D+01 Coeff: -0.972D-03 0.309D-02-0.511D-02 0.547D-02-0.966D-02 0.632D-02 Coeff: 0.242D-01-0.258D-01-0.838D-01 0.186D+00-0.218D-01-0.662D+00 Coeff: 0.262D+00 0.132D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=5.85D-04 DE=-9.98D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.702634500711156 Delta-E= -0.000000709054 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.702634500711156 IErMin=15 ErrMin= 8.67D-06 ErrMax= 8.67D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.745D-03 0.109D-02 0.370D-02-0.141D-01 0.147D-01 Coeff-Com: -0.249D-02 0.102D-01-0.722D-01 0.169D+00-0.436D-01-0.171D-01 Coeff-Com: -0.680D+00 0.269D+00 0.136D+01 Coeff: 0.225D-03-0.745D-03 0.109D-02 0.370D-02-0.141D-01 0.147D-01 Coeff: -0.249D-02 0.102D-01-0.722D-01 0.169D+00-0.436D-01-0.171D-01 Coeff: -0.680D+00 0.269D+00 0.136D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=5.40D-04 DE=-7.09D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.702634056126158 Delta-E= -0.000000444585 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.702634056126158 IErMin=16 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 7.02D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-04 0.136D-03-0.122D-02 0.406D-02-0.583D-02 0.104D-02 Coeff-Com: 0.923D-02-0.841D-02-0.693D-01 0.172D+00 0.715D-02-0.733D-01 Coeff-Com: -0.119D+00-0.454D+00 0.429D+00 0.111D+01 Coeff: -0.368D-04 0.136D-03-0.122D-02 0.406D-02-0.583D-02 0.104D-02 Coeff: 0.923D-02-0.841D-02-0.693D-01 0.172D+00 0.715D-02-0.733D-01 Coeff: -0.119D+00-0.454D+00 0.429D+00 0.111D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=3.54D-04 DE=-4.45D-07 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.702633875029051 Delta-E= -0.000000181097 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.702633875029051 IErMin=17 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 7.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.495D-03-0.104D-02 0.183D-02-0.413D-04-0.271D-02 Coeff-Com: 0.329D-02-0.796D-03-0.171D-01 0.491D-01-0.230D-01 0.689D-01 Coeff-Com: -0.934D-01-0.729D-01-0.321D+00 0.151D+00 0.126D+01 Coeff: -0.151D-03 0.495D-03-0.104D-02 0.183D-02-0.413D-04-0.271D-02 Coeff: 0.329D-02-0.796D-03-0.171D-01 0.491D-01-0.230D-01 0.689D-01 Coeff: -0.934D-01-0.729D-01-0.321D+00 0.151D+00 0.126D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=3.14D-04 DE=-1.81D-07 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.702633801132947 Delta-E= -0.000000073896 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.702633801132947 IErMin=18 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-04 0.133D-03-0.382D-03 0.622D-03 0.144D-02-0.343D-02 Coeff-Com: 0.567D-02-0.735D-02-0.266D-01 0.706D-01 0.187D-02 0.708D-02 Coeff-Com: -0.651D-02-0.946D-01-0.107D+00-0.138D+00 0.454D+00 0.842D+00 Coeff: -0.448D-04 0.133D-03-0.382D-03 0.622D-03 0.144D-02-0.343D-02 Coeff: 0.567D-02-0.735D-02-0.266D-01 0.706D-01 0.187D-02 0.708D-02 Coeff: -0.651D-02-0.946D-01-0.107D+00-0.138D+00 0.454D+00 0.842D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=8.89D-05 DE=-7.39D-08 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.702633789968218 Delta-E= -0.000000011165 Rises=F Damp=F DIIS: error= 8.90D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.702633789968218 IErMin=19 ErrMin= 8.90D-07 ErrMax= 8.90D-07 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-04 0.112D-03-0.245D-03 0.360D-03-0.132D-02 0.219D-02 Coeff-Com: -0.886D-03-0.210D-04 0.634D-02-0.248D-01 0.206D-02 0.841D-02 Coeff-Com: 0.774D-02 0.343D-01 0.127D-01 0.733D-02-0.237D+00-0.957D-01 Coeff-Com: 0.128D+01 Coeff: -0.245D-04 0.112D-03-0.245D-03 0.360D-03-0.132D-02 0.219D-02 Coeff: -0.886D-03-0.210D-04 0.634D-02-0.248D-01 0.206D-02 0.841D-02 Coeff: 0.774D-02 0.343D-01 0.127D-01 0.733D-02-0.237D+00-0.957D-01 Coeff: 0.128D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=3.77D-05 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.702633788384446 Delta-E= -0.000000001584 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.702633788384446 IErMin=20 ErrMin= 4.41D-07 ErrMax= 4.41D-07 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-04-0.118D-03 0.269D-03-0.414D-03 0.464D-03 0.697D-04 Coeff-Com: 0.327D-03-0.185D-02-0.625D-03 0.405D-02-0.545D-03-0.356D-02 Coeff-Com: 0.342D-02-0.289D-02-0.251D-02 0.170D-02 0.413D-01-0.426D-01 Coeff-Com: -0.255D+00 0.126D+01 Coeff: 0.303D-04-0.118D-03 0.269D-03-0.414D-03 0.464D-03 0.697D-04 Coeff: 0.327D-03-0.185D-02-0.625D-03 0.405D-02-0.545D-03-0.356D-02 Coeff: 0.342D-02-0.289D-02-0.251D-02 0.170D-02 0.413D-01-0.426D-01 Coeff: -0.255D+00 0.126D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=4.56D-06 DE=-1.58D-09 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.702633788149001 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.702633788149001 IErMin=20 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-05 0.172D-04-0.140D-04-0.735D-04-0.304D-05-0.180D-03 Coeff-Com: 0.447D-03 0.343D-03-0.227D-02 0.127D-02 0.180D-02-0.141D-02 Coeff-Com: 0.177D-02 0.151D-02-0.246D-02-0.556D-02 0.184D-01 0.893D-02 Coeff-Com: -0.502D+00 0.148D+01 Coeff: -0.396D-05 0.172D-04-0.140D-04-0.735D-04-0.304D-05-0.180D-03 Coeff: 0.447D-03 0.343D-03-0.227D-02 0.127D-02 0.180D-02-0.141D-02 Coeff: 0.177D-02 0.151D-02-0.246D-02-0.556D-02 0.184D-01 0.893D-02 Coeff: -0.502D+00 0.148D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=4.71D-06 DE=-2.35D-10 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.702633788084427 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.702633788084427 IErMin=20 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 5.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-05-0.324D-04 0.154D-03 0.277D-04 0.603D-04-0.409D-03 Coeff-Com: 0.332D-03 0.577D-03-0.289D-04-0.167D-02 0.160D-02-0.145D-02 Coeff-Com: -0.229D-02 0.872D-03 0.973D-03-0.624D-02-0.508D-02 0.246D+00 Coeff-Com: -0.106D+01 0.182D+01 Coeff: 0.190D-05-0.324D-04 0.154D-03 0.277D-04 0.603D-04-0.409D-03 Coeff: 0.332D-03 0.577D-03-0.289D-04-0.167D-02 0.160D-02-0.145D-02 Coeff: -0.229D-02 0.872D-03 0.973D-03-0.624D-02-0.508D-02 0.246D+00 Coeff: -0.106D+01 0.182D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.23D-06 DE=-6.46D-11 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.702633788062940 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.702633788062940 IErMin=20 ErrMin= 5.25D-08 ErrMax= 5.25D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-04 0.121D-04-0.108D-03 0.335D-04 0.958D-04-0.669D-04 Coeff-Com: 0.910D-04 0.313D-03 0.302D-03-0.450D-03-0.225D-03 0.351D-03 Coeff-Com: -0.133D-03-0.887D-03 0.163D-02-0.113D-02-0.176D-02 0.887D-01 Coeff-Com: -0.502D+00 0.142D+01 Coeff: -0.182D-04 0.121D-04-0.108D-03 0.335D-04 0.958D-04-0.669D-04 Coeff: 0.910D-04 0.313D-03 0.302D-03-0.450D-03-0.225D-03 0.351D-03 Coeff: -0.133D-03-0.887D-03 0.163D-02-0.113D-02-0.176D-02 0.887D-01 Coeff: -0.502D+00 0.142D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=1.04D-06 DE=-2.15D-11 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 3: E= 0.702633788058961 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.27D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.702633788058961 IErMin=20 ErrMin= 2.27D-08 ErrMax= 2.27D-08 EMaxC= 1.00D-01 BMatC= 5.36D-14 BMatP= 2.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04 0.519D-04-0.410D-04 0.146D-04 0.323D-04-0.862D-04 Coeff-Com: 0.497D-04-0.173D-03-0.331D-05 0.147D-03 0.114D-03-0.135D-03 Coeff-Com: -0.834D-03 0.121D-02 0.203D-02-0.334D-01 0.128D+00-0.162D+00 Coeff-Com: -0.446D+00 0.151D+01 Coeff: -0.105D-04 0.519D-04-0.410D-04 0.146D-04 0.323D-04-0.862D-04 Coeff: 0.497D-04-0.173D-03-0.331D-05 0.147D-03 0.114D-03-0.135D-03 Coeff: -0.834D-03 0.121D-02 0.203D-02-0.334D-01 0.128D+00-0.162D+00 Coeff: -0.446D+00 0.151D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=9.33D-07 DE=-3.98D-12 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 3: E= 0.702633788057028 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.46D-09 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.702633788057028 IErMin=20 ErrMin= 9.46D-09 ErrMax= 9.46D-09 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 5.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.23D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.35D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.37D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.43D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.47D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.374D-04-0.955D-04 0.640D-04 0.232D-04 0.494D-05-0.115D-03 Coeff-Com: -0.366D-04 0.201D-03-0.323D-04 0.381D-03-0.322D-02 0.331D-01 Coeff-Com: -0.148D+00-0.466D-01 0.116D+01 Coeff: 0.374D-04-0.955D-04 0.640D-04 0.232D-04 0.494D-05-0.115D-03 Coeff: -0.366D-04 0.201D-03-0.323D-04 0.381D-03-0.322D-02 0.331D-01 Coeff: -0.148D+00-0.466D-01 0.116D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=2.28D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 26 Pass 1 IDiag 3: E= 0.702633788058051 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.32D-09 at cycle 26 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.702633788057028 IErMin=16 ErrMin= 4.32D-09 ErrMax= 4.32D-09 EMaxC= 1.00D-01 BMatC= 2.43D-15 BMatP= 1.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.75D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.856D-05-0.140D-04 0.102D-05-0.100D-04-0.902D-05 0.521D-04 Coeff-Com: -0.116D-03-0.150D-03 0.182D-02-0.683D-02 0.135D-01 0.238D-01 Coeff-Com: -0.129D+00-0.305D+00 0.140D+01 Coeff: 0.856D-05-0.140D-04 0.102D-05-0.100D-04-0.902D-05 0.521D-04 Coeff: -0.116D-03-0.150D-03 0.182D-02-0.683D-02 0.135D-01 0.238D-01 Coeff: -0.129D+00-0.305D+00 0.140D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.73D-07 DE= 1.02D-12 OVMax= 0.00D+00 Cycle 27 Pass 1 IDiag 3: E= 0.702633788057824 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.40D-09 at cycle 27 NSaved= 16. NSaved=16 IEnMin=14 EnMin= 0.702633788057028 IErMin=16 ErrMin= 2.40D-09 ErrMax= 2.40D-09 EMaxC= 1.00D-01 BMatC= 4.68D-16 BMatP= 2.43D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.81D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.122D-04-0.158D-05 0.663D-05 0.330D-04 0.252D-04-0.198D-04 Coeff-Com: -0.586D-04-0.301D-03 0.782D-03-0.784D-03 0.358D-02-0.257D-02 Coeff-Com: -0.194D-01-0.197D+00 0.122D+01 Coeff: -0.122D-04-0.158D-05 0.663D-05 0.330D-04 0.252D-04-0.198D-04 Coeff: -0.586D-04-0.301D-03 0.782D-03-0.784D-03 0.358D-02-0.257D-02 Coeff: -0.194D-01-0.197D+00 0.122D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.45D-09 MaxDP=3.94D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 28 Pass 2 IDiag 1: RMSDP=2.45D-09 MaxDP=3.94D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.702633788058 A.U. after 28 cycles Convg = 0.2453D-08 -V/T = 1.0056 KE=-1.251547067951D+02 PE=-9.146810574217D+02 EE= 4.943893368869D+02 Leave Link 502 at Fri May 8 12:28:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:28:50 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:28:50 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.6530379255 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 12:28:50 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 1.920D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:28:51 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 12:28:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.863854198051 Leave Link 401 at Fri May 8 12:28:51 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 12:28:53 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000038 CU -0.000168 UV -0.000071 TOTAL -230.531583 ITN= 1 MaxIt= 64 E= -230.5313060069 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5316738887 DE=-3.68D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5317157152 DE=-4.18D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5317268214 DE=-1.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5317344711 DE=-7.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5317369771 DE=-2.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5317396259 DE=-2.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5317409316 DE=-1.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5317419793 DE=-1.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5317425828 DE=-6.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5317430124 DE=-4.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5317432777 DE=-2.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5317434576 DE=-1.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5317435726 DE=-1.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5317436492 DE=-7.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5317436991 DE=-4.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5317437322 DE=-3.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5317437541 DE=-2.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5317437686 DE=-1.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5317437782 DE=-9.64D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5558930145 ( 4) 0.8489875 ( 6)-0.2554864 ( 20) 0.2426095 ( 47)-0.1570043 ( 37) 0.1320012 ( 22) 0.1260210 ( 1) 0.1041857 ( 5)-0.1040288 ( 7)-0.0924119 ( 137)-0.0921446 ( 58) 0.0874092 ( 24) 0.0767796 ( 113) 0.0632648 ( 71)-0.0627720 ( 21)-0.0627293 ( 106) 0.0591744 ( 70)-0.0575299 ( 32)-0.0524824 ( 45) 0.0375497 ( 66) 0.0374772 ( 26) 0.0358822 ( 166)-0.0325360 ( 76) 0.0306456 ( 125)-0.0306406 ( 19)-0.0297900 ( 9)-0.0293001 ( 149) 0.0277378 ( 108)-0.0269388 ( 107)-0.0269117 ( 109)-0.0263156 ( 39)-0.0252382 ( 99)-0.0239298 ( 154)-0.0239068 ( 3)-0.0237930 ( 72)-0.0234124 ( 63) 0.0224905 ( 68) 0.0223405 ( 52)-0.0219916 ( 173)-0.0215142 ( 132) 0.0203500 ( 28) 0.0197402 ( 168)-0.0184399 ( 74)-0.0176734 ( 103) 0.0174620 ( 86)-0.0173672 ( 123)-0.0166596 ( 64) 0.0165855 ( 56) 0.0162211 ( 150) 0.0150299 ( 31)-0.0148215 ( ( 2) EIGENVALUE -230.5317437846 ( 1) 0.8049686 ( 3)-0.2551845 ( 2) 0.2412482 ( 13)-0.2272403 ( 9)-0.2001446 ( 31)-0.1778082 ( 64) 0.1194629 ( 4)-0.0998548 ( 17) 0.0804897 ( 23) 0.0755003 ( 101)-0.0750652 ( 36) 0.0692391 ( 30)-0.0674634 ( 41) 0.0619796 ( 67) 0.0616937 ( 69)-0.0593141 ( 78)-0.0559025 ( 43)-0.0547988 ( 48)-0.0521737 ( 20)-0.0514291 ( 105)-0.0443761 ( 73) 0.0419861 ( 62)-0.0406082 ( 33) 0.0386953 ( 57)-0.0385637 ( 88) 0.0375415 ( 84) 0.0342581 ( 42)-0.0319345 ( 85) 0.0319280 ( 160) 0.0315001 ( 152) 0.0290455 ( 171) 0.0273964 ( 38)-0.0272943 ( 50)-0.0271327 ( 135) 0.0264770 ( 14)-0.0246402 ( 6)-0.0245660 ( 142)-0.0241509 ( 60)-0.0237594 ( 34)-0.0237019 ( 51)-0.0231437 ( 55)-0.0231400 ( 126)-0.0228510 ( 120)-0.0227722 ( 46) 0.0220498 ( 47) 0.0211472 ( 95)-0.0210823 ( 90)-0.0208432 ( 93) 0.0207412 ( 53)-0.0202808 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192770D+01 2 0.110240D-01 0.174024D+01 3 0.592174D-02 -0.627297D-02 0.169268D+01 4 0.377314D-01 0.218652D+00 0.428091D+00 0.324868D+00 5 -0.435911D-02 0.411477D+00 0.287369D-01 0.642937D-01 0.237102D+00 6 -0.111281D-02 0.214669D-01 -0.603351D-01 0.289567D-01 -0.127000D-02 6 6 0.774038D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191267D+01 2 -0.110241D-01 0.966068D+00 3 -0.592174D-02 0.627299D-02 0.181059D+01 4 -0.377315D-01 -0.218652D+00 -0.428091D+00 0.103028D+01 5 0.435899D-02 -0.411477D+00 -0.287368D-01 -0.642937D-01 0.187791D+00 6 0.111275D-02 -0.214669D-01 0.603350D-01 -0.289567D-01 0.127012D-02 6 6 0.925964D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192019D+01 2 -0.541114D-07 0.135316D+01 3 0.118580D-08 0.133037D-07 0.175164D+01 4 -0.233988D-07 -0.255757D-07 -0.803421D-08 0.677573D+00 5 -0.611621D-07 -0.386754D-07 0.672680D-07 0.201450D-07 0.212447D+00 6 -0.263533D-07 -0.193051D-07 -0.277748D-07 0.166163D-07 0.612569D-07 6 6 0.850001D-01 MCSCF converged. Leave Link 510 at Fri May 8 12:31:27 2009, MaxMem= 157286400 cpu: 153.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:31:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:31:28 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0241492 Derivative Coupling 0.0006843092 0.0008163457 0.0027028082 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001709136 0.0002387752 0.0006808182 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0123213023 0.0085118629 0.0424572384 -0.0389518903 -0.0080735422 -0.0109403949 0.0363456325 -0.0021273261 -0.0334034562 0.0324122647 -0.0145486463 -0.0340736428 0.0014775135 -0.0052084892 0.0014818397 -0.0624590922 -0.0041481800 -0.0196783118 -0.0008219564 0.0084093320 -0.0015495850 0.0153307054 0.0180260086 0.0461893034 0.0015507904 0.0014310281 0.0045832753 0.0019395074 -0.0033271688 0.0015501075 Unscaled Gradient Difference 0.0010967296 0.0005013680 -0.0016766344 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000827934 0.0010521688 -0.0004432474 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0070798797 -0.0223528123 -0.0085553862 0.0341058889 0.0085817354 -0.0057888935 0.0186285333 0.0070016521 0.0024784273 -0.0147235232 -0.0187798576 0.1041023184 0.0012485661 0.0130214606 -0.0037778573 -0.0312571912 -0.0610986626 -0.0544656009 0.0021534625 0.0093016058 -0.0031606331 -0.0315821648 0.0947834815 -0.0299293253 0.0130982330 -0.0105341793 0.0205384573 0.0000687927 -0.0214779603 -0.0193216249 Gradient of iOther State -0.0457944430 -0.0087521488 0.0095253861 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0078585912 -0.0084732538 0.0028484747 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0125603839 0.0063796640 0.0023524425 0.0356084958 -0.0007564300 -0.0085265679 0.0196313131 -0.0042285108 -0.0133865750 -0.0367764620 -0.0164872124 -0.0188331968 -0.0018833408 0.0004860157 0.0000214686 -0.0151421772 0.0063096175 0.0159272473 -0.0026842178 0.0038441874 0.0006605590 0.0445731271 0.0277923353 0.0084186775 0.0053488239 -0.0020928582 0.0033461241 0.0018206735 -0.0040214058 -0.0023540401 Gradient of iVec State. -0.0446977133 -0.0082507808 0.0078487517 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0079413846 -0.0074210850 0.0024052273 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0054805042 -0.0159731483 -0.0062029438 0.0697143846 0.0078253054 -0.0143154614 0.0382598464 0.0027731412 -0.0109081478 -0.0514999851 -0.0352670700 0.0852691216 -0.0006347746 0.0135074763 -0.0037563886 -0.0463993683 -0.0547890452 -0.0385383536 -0.0005307553 0.0131457932 -0.0025000741 0.0129909622 0.1225758168 -0.0215106478 0.0184470569 -0.0126270376 0.0238845814 0.0018894662 -0.0254993661 -0.0216756650 The angle between DerCp and UGrDif has cos=-0.074 and it is: 1.644 rad or : 94.22 degrees. The length**2 of DerCp is:0.0157 and GrDif is:0.0341 But the length of DerCp is:0.1255 and GrDif is:0.1846 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1255) and UGrDif(L=0.1846) is 94.22 degs Angle of Force (L=0.2129) and UGrDif(L=0.1846) is 27.94 degs Angle of Force (L=0.2129) and DerCp (L=0.1255) is 89.80 degs Projected Gradient of iVec State. -0.0459014828 -0.0088600016 0.0092503339 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0078365559 -0.0085270632 0.0027797052 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0141762495 0.0059331993 -0.0024054259 0.0393279945 -0.0000226803 -0.0071040319 0.0149202614 -0.0041517206 -0.0095387434 -0.0402072496 -0.0143230543 -0.0174054679 -0.0020869320 0.0007753508 -0.0000590491 -0.0070649230 0.0082971966 0.0195690325 -0.0026409801 0.0026314647 0.0009195939 0.0435556560 0.0233526415 0.0037495946 0.0048453221 -0.0020013192 0.0023048451 0.0015920271 -0.0031040137 -0.0020603871 Projected Ivec Gradient: RMS= 0.00977 MAX= 0.04590 Leave Link 1003 at Fri May 8 12:32:21 2009, MaxMem= 157286400 cpu: 53.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.122575817 RMS 0.021079943 Leave Link 716 at Fri May 8 12:32:21 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 12:32:21 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.531247361 ECS= 2.091429022 EG= 0.231242163 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.853918546 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 119.1383403805 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:32:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 12:32:24 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 12:32:24 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 12:32:24 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= 0.255250491183546 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.255250491183546 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 9.72D-05 BMatP= 9.72D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-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=5.94D-04 MaxDP=3.72D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.254928919273908 Delta-E= -0.000321571910 Rises=F Damp=F DIIS: error= 6.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.254928919273908 IErMin= 2 ErrMin= 6.81D-04 ErrMax= 6.81D-04 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 9.72D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.81D-03 Coeff-Com: -0.454D+00 0.145D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.451D+00 0.145D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=2.82D-03 DE=-3.22D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.254861263700263 Delta-E= -0.000067655574 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.254861263700263 IErMin= 3 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 7.35D-07 BMatP= 1.26D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.214D+00-0.824D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.213D+00-0.823D+00 0.161D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.08D-03 DE=-6.77D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.254855162024498 Delta-E= -0.000006101676 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.254855162024498 IErMin= 4 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 4.75D-08 BMatP= 7.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.406D+00-0.942D+00 0.164D+01 Coeff: -0.101D+00 0.406D+00-0.942D+00 0.164D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=4.54D-05 MaxDP=2.26D-04 DE=-6.10D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.254854648365466 Delta-E= -0.000000513659 Rises=F Damp=F DIIS: error= 9.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.254854648365466 IErMin= 5 ErrMin= 9.14D-06 ErrMax= 9.14D-06 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 4.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-01-0.926D-01 0.247D+00-0.678D+00 0.150D+01 Coeff: 0.216D-01-0.926D-01 0.247D+00-0.678D+00 0.150D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=1.29D-04 DE=-5.14D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.254854534893141 Delta-E= -0.000000113472 Rises=F Damp=F DIIS: error= 7.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.254854534893141 IErMin= 6 ErrMin= 7.37D-06 ErrMax= 7.37D-06 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 6.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.527D-01-0.142D+00 0.452D+00-0.150D+01 0.215D+01 Coeff: -0.123D-01 0.527D-01-0.142D+00 0.452D+00-0.150D+01 0.215D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=1.35D-04 DE=-1.13D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.254854451464553 Delta-E= -0.000000083429 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.254854451464553 IErMin= 7 ErrMin= 6.57D-06 ErrMax= 6.57D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 2.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02-0.155D-01 0.513D-01-0.250D+00 0.117D+01-0.235D+01 Coeff-Com: 0.239D+01 Coeff: 0.320D-02-0.155D-01 0.513D-01-0.250D+00 0.117D+01-0.235D+01 Coeff: 0.239D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=1.44D-04 DE=-8.34D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.254854386612507 Delta-E= -0.000000064852 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.254854386612507 IErMin= 8 ErrMin= 5.20D-06 ErrMax= 5.20D-06 EMaxC= 1.00D-01 BMatC= 9.44D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-02-0.268D-01 0.593D-01-0.850D-01-0.784D-01 0.706D+00 Coeff-Com: -0.223D+01 0.265D+01 Coeff: 0.679D-02-0.268D-01 0.593D-01-0.850D-01-0.784D-01 0.706D+00 Coeff: -0.223D+01 0.265D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=1.92D-04 DE=-6.49D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.254854325153971 Delta-E= -0.000000061459 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.254854325153971 IErMin= 9 ErrMin= 3.13D-06 ErrMax= 3.13D-06 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 9.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-03 0.287D-02-0.633D-02 0.187D-01-0.599D-01 0.412D-01 Coeff-Com: 0.590D+00-0.174D+01 0.215D+01 Coeff: -0.807D-03 0.287D-02-0.633D-02 0.187D-01-0.599D-01 0.412D-01 Coeff: 0.590D+00-0.174D+01 0.215D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=1.46D-04 DE=-6.15D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.254854297461463 Delta-E= -0.000000027693 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.254854297461463 IErMin=10 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 4.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.109D-01 0.254D-01-0.501D-01 0.369D-01 0.783D-01 Coeff-Com: -0.356D+00 0.564D+00-0.103D+01 0.174D+01 Coeff: 0.274D-02-0.109D-01 0.254D-01-0.501D-01 0.369D-01 0.783D-01 Coeff: -0.356D+00 0.564D+00-0.103D+01 0.174D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=8.37D-05 DE=-2.77D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.254854290257981 Delta-E= -0.000000007203 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.254854290257981 IErMin=11 ErrMin= 6.20D-07 ErrMax= 6.20D-07 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.144D-02 0.226D-02 0.306D-02-0.252D-01 0.311D-01 Coeff-Com: 0.540D-01-0.123D+00 0.127D+00-0.537D+00 0.147D+01 Coeff: 0.421D-03-0.144D-02 0.226D-02 0.306D-02-0.252D-01 0.311D-01 Coeff: 0.540D-01-0.123D+00 0.127D+00-0.537D+00 0.147D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=3.32D-05 DE=-7.20D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.254854289321600 Delta-E= -0.000000000936 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.254854289321600 IErMin=12 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 3.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.254D-03 0.134D-02-0.735D-02 0.254D-01-0.347D-01 Coeff-Com: 0.127D-02 0.606D-01-0.779D-01 0.883D-01-0.452D+00 0.140D+01 Coeff: 0.120D-04-0.254D-03 0.134D-02-0.735D-02 0.254D-01-0.347D-01 Coeff: 0.127D-02 0.606D-01-0.779D-01 0.883D-01-0.452D+00 0.140D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=7.58D-06 DE=-9.36D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.254854289258020 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 7.99D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.254854289258020 IErMin=13 ErrMin= 7.99D-08 ErrMax= 7.99D-08 EMaxC= 1.00D-01 BMatC= 4.84D-13 BMatP= 4.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.411D-03 0.661D-03 0.228D-03-0.328D-02 0.408D-02 Coeff-Com: 0.739D-02-0.229D-01 0.267D-01-0.373D-01 0.175D+00-0.706D+00 Coeff-Com: 0.156D+01 Coeff: 0.126D-03-0.411D-03 0.661D-03 0.228D-03-0.328D-02 0.408D-02 Coeff: 0.739D-02-0.229D-01 0.267D-01-0.373D-01 0.175D+00-0.706D+00 Coeff: 0.156D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=1.47D-06 DE=-6.36D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.254854289252748 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.254854289252748 IErMin=14 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 4.28D-14 BMatP= 4.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.132D-06 0.175D-03-0.136D-02 0.476D-02-0.662D-02 Coeff-Com: 0.120D-03 0.992D-02-0.129D-01 0.166D-01-0.851D-01 0.333D+00 Coeff-Com: -0.911D+00 0.165D+01 Coeff: -0.132D-04 0.132D-06 0.175D-03-0.136D-02 0.476D-02-0.662D-02 Coeff: 0.120D-03 0.992D-02-0.129D-01 0.166D-01-0.851D-01 0.333D+00 Coeff: -0.911D+00 0.165D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=6.94D-08 MaxDP=4.63D-07 DE=-5.27D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.254854289252407 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.07D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.254854289252407 IErMin=15 ErrMin= 6.07D-09 ErrMax= 6.07D-09 EMaxC= 1.00D-01 BMatC= 3.17D-15 BMatP= 4.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.513D-04 0.529D-04 0.244D-03-0.109D-02 0.155D-02 Coeff-Com: 0.970D-03-0.476D-02 0.573D-02-0.733D-02 0.382D-01-0.150D+00 Coeff-Com: 0.424D+00-0.944D+00 0.164D+01 Coeff: 0.182D-04-0.513D-04 0.529D-04 0.244D-03-0.109D-02 0.155D-02 Coeff: 0.970D-03-0.476D-02 0.573D-02-0.733D-02 0.382D-01-0.150D+00 Coeff: 0.424D+00-0.944D+00 0.164D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=8.10D-08 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.254854289252279 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.80D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.254854289252279 IErMin=16 ErrMin= 1.80D-09 ErrMax= 1.80D-09 EMaxC= 1.00D-01 BMatC= 2.72D-16 BMatP= 3.17D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.41D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.726D-05 0.392D-04-0.201D-03 0.591D-03-0.797D-03-0.206D-03 Coeff-Com: 0.155D-02-0.195D-02 0.243D-02-0.118D-01 0.470D-01-0.137D+00 Coeff-Com: 0.337D+00-0.818D+00 0.158D+01 Coeff: -0.726D-05 0.392D-04-0.201D-03 0.591D-03-0.797D-03-0.206D-03 Coeff: 0.155D-02-0.195D-02 0.243D-02-0.118D-01 0.470D-01-0.137D+00 Coeff: 0.337D+00-0.818D+00 0.158D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=3.63D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.28D-09 MaxDP=3.63D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.254854289252 A.U. after 17 cycles Convg = 0.5278D-08 -V/T = 1.0052 KE=-4.933724325060D+01 PE=-1.681885330139D+02 EE= 9.864229017326D+01 Leave Link 502 at Fri May 8 12:32:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:32:24 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: 0.254854289252 ONIOM: gridpoint 2 method: high system: model energy: -230.531743784637 ONIOM: gridpoint 3 method: low system: real energy: 0.702633788058 ONIOM: extrapolated energy = -230.083964285831 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1259) and UGrDif(L=0.1847) is 94.27 degs Angle of Force (L=0.2085) and UGrDif(L=0.1847) is 24.85 degs Angle of Force (L=0.2085) and DerCp (L=0.1259) is 89.96 degs Conical Intersection: SCoef= 0.26151600 EDif= -0.02414923 (' Scaled Projected Gradient of iVec State. ') -0.0330227903 -0.0063189111 0.0063920267 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0056884964 -0.0059772616 0.0019317014 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0101562222 -0.0020365880 -0.0037208716 0.0479264515 0.0021463970 -0.0086196643 0.0198011822 -0.0023677400 -0.0090117824 -0.0438692744 -0.0191728974 0.0091113788 -0.0017628599 0.0040891352 -0.0010205561 -0.0152594374 -0.0073431012 0.0055755340 -0.0020928270 0.0050374298 0.0001062476 0.0229310681 0.0452425875 -0.0013193331 0.0082003817 -0.0046910326 0.0075725764 0.0016158312 -0.0086080175 -0.0069972574 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:32:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033022790 0.006318911 -0.006392027 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 -0.005688496 0.005977262 -0.001931701 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.010156222 0.002036588 0.003720872 26 6 -0.047926452 -0.002146397 0.008619664 27 6 -0.019801182 0.002367740 0.009011782 28 6 0.043869274 0.019172897 -0.009111379 29 1 0.001762860 -0.004089135 0.001020556 30 6 0.015259437 0.007343101 -0.005575534 31 1 0.002092827 -0.005037430 -0.000106248 32 6 -0.022931068 -0.045242587 0.001319333 33 1 -0.008200382 0.004691033 -0.007572576 34 1 -0.001615831 0.008608018 0.006997257 ------------------------------------------------------------------- Cartesian Forces: Max 0.047926452 RMS 0.009806643 Leave Link 716 at Fri May 8 12:32:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040506162 RMS 0.004683992 Search for a local minimum. Step number 23 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 Eigenvalues --- 0.00362 0.00470 0.00626 0.00732 0.00880 Eigenvalues --- 0.01267 0.01393 0.01675 0.01785 0.01917 Eigenvalues --- 0.02133 0.02218 0.02328 0.02535 0.02637 Eigenvalues --- 0.03067 0.03284 0.03604 0.03780 0.04381 Eigenvalues --- 0.04745 0.04787 0.04898 0.05022 0.05156 Eigenvalues --- 0.05586 0.05838 0.05976 0.06305 0.06627 Eigenvalues --- 0.06664 0.07054 0.07227 0.07613 0.07683 Eigenvalues --- 0.08320 0.09092 0.09446 0.09916 0.09999 Eigenvalues --- 0.10421 0.10641 0.11045 0.11654 0.12260 Eigenvalues --- 0.12790 0.13140 0.13896 0.15136 0.15853 Eigenvalues --- 0.16019 0.16088 0.16747 0.17884 0.18197 Eigenvalues --- 0.19347 0.20308 0.21541 0.23195 0.23605 Eigenvalues --- 0.27451 0.29087 0.29431 0.29766 0.30071 Eigenvalues --- 0.30182 0.30277 0.31189 0.31190 0.31276 Eigenvalues --- 0.31276 0.31284 0.31285 0.31289 0.31289 Eigenvalues --- 0.31333 0.31339 0.31342 0.31345 0.31387 Eigenvalues --- 0.31387 0.31451 0.31452 0.32935 0.33144 Eigenvalues --- 0.34948 0.36487 0.36493 0.36499 0.36600 Eigenvalues --- 0.39363 0.44573 0.47104 0.47900 0.58976 Eigenvalues --- 2.135491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 76.95 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.03167123 RMS(Int)= 0.00048841 Iteration 2 RMS(Cart)= 0.00079482 RMS(Int)= 0.00015528 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00015528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12218 0.00000 0.00000 0.00002 0.00002 2.12220 R2 2.12145 0.00000 0.00000 -0.00002 -0.00002 2.12143 R3 2.93149 0.00066 0.00000 0.00512 0.00509 2.93658 R4 3.02099 -0.02920 0.00000 -0.01953 -0.01986 3.00114 R5 2.12015 0.00000 0.00000 0.00002 0.00002 2.12017 R6 2.12048 0.00000 0.00000 -0.00001 -0.00001 2.12048 R7 2.82837 -0.00336 0.00000 -0.00856 -0.00834 2.82003 R8 2.12091 0.00000 0.00000 -0.00004 -0.00004 2.12087 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.87702 -0.00431 0.00000 -0.00424 -0.00390 2.87312 R11 2.11880 0.00000 0.00000 0.00001 0.00001 2.11881 R12 2.12420 0.00000 0.00000 0.00004 0.00004 2.12424 R13 2.87024 -0.00374 0.00000 -0.00650 -0.00628 2.86397 R14 2.11842 0.00000 0.00000 -0.00001 -0.00001 2.11841 R15 2.12289 0.00000 0.00000 -0.00004 -0.00004 2.12285 R16 2.87396 -0.00465 0.00000 -0.00585 -0.00549 2.86847 R17 2.12221 0.00000 0.00000 0.00004 0.00004 2.12225 R18 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R19 2.81269 -0.00356 0.00000 -0.01062 -0.01042 2.80227 R20 2.12068 0.00000 0.00000 0.00001 0.00001 2.12068 R21 2.11963 0.00000 0.00000 -0.00001 -0.00001 2.11962 R22 2.81069 -0.00012 0.00000 -0.00562 -0.00560 2.80509 R23 2.12142 0.00000 0.00000 -0.00003 -0.00003 2.12139 R24 2.12212 0.00000 0.00000 0.00002 0.00002 2.12214 R25 2.83516 -0.00105 0.00000 -0.00222 -0.00255 2.83261 R26 2.60993 0.01070 0.00000 -0.00814 -0.00818 2.60175 R27 2.62817 0.00476 0.00000 -0.01068 -0.01092 2.61725 R28 2.92225 -0.04051 0.00000 -0.03946 -0.03955 2.88269 R29 2.02727 0.00031 0.00000 0.00088 0.00088 2.02815 R30 2.81821 -0.01775 0.00000 -0.02542 -0.02564 2.79258 R31 2.02879 0.00022 0.00000 0.00084 0.00084 2.02963 R32 2.82054 -0.01561 0.00000 -0.02508 -0.02513 2.79542 R33 2.03048 0.00098 0.00000 0.00060 0.00060 2.03108 R34 2.76435 -0.00614 0.00000 -0.01267 -0.01272 2.75162 R35 2.03371 0.00094 0.00000 0.00049 0.00049 2.03420 A1 1.79506 0.00116 0.00000 -0.00820 -0.00826 1.78680 A2 1.92408 -0.00247 0.00000 -0.00302 -0.00304 1.92104 A3 2.09967 -0.00055 0.00000 -0.00122 -0.00148 2.09818 A4 1.98064 -0.00187 0.00000 -0.00345 -0.00343 1.97721 A5 2.13784 -0.00252 0.00000 -0.00187 -0.00166 2.13618 A6 1.51181 0.00623 0.00000 0.02149 0.02136 1.53317 A7 1.80958 -0.00007 0.00000 -0.00554 -0.00545 1.80412 A8 1.95505 0.00137 0.00000 0.00161 0.00126 1.95631 A9 1.96696 -0.00211 0.00000 0.00359 0.00398 1.97094 A10 1.87584 -0.00031 0.00000 -0.00023 -0.00016 1.87568 A11 1.86488 0.00121 0.00000 -0.00368 -0.00397 1.86092 A12 1.97851 -0.00001 0.00000 0.00289 0.00294 1.98145 A13 1.88565 0.00080 0.00000 -0.00082 -0.00088 1.88477 A14 1.94175 0.00234 0.00000 0.00862 0.00853 1.95028 A15 1.88818 -0.00543 0.00000 -0.02126 -0.02111 1.86707 A16 1.89563 -0.00085 0.00000 0.00511 0.00511 1.90074 A17 1.87731 0.00078 0.00000 -0.00044 -0.00040 1.87691 A18 1.97243 0.00229 0.00000 0.00823 0.00804 1.98047 A19 1.80959 0.00109 0.00000 -0.00898 -0.00920 1.80039 A20 1.95094 0.00039 0.00000 0.00492 0.00472 1.95566 A21 2.07760 -0.00236 0.00000 0.00628 0.00696 2.08456 A22 1.85594 -0.00035 0.00000 0.00048 0.00059 1.85653 A23 1.84486 0.00115 0.00000 -0.00359 -0.00381 1.84104 A24 1.90647 0.00037 0.00000 -0.00080 -0.00104 1.90543 A25 1.76978 0.00067 0.00000 -0.01229 -0.01205 1.75772 A26 1.91754 0.00052 0.00000 0.00006 -0.00011 1.91744 A27 2.20063 -0.00179 0.00000 0.01895 0.01843 2.21906 A28 1.81608 -0.00024 0.00000 -0.00578 -0.00583 1.81025 A29 1.75290 0.00085 0.00000 -0.01552 -0.01534 1.73756 A30 1.94680 0.00035 0.00000 0.00428 0.00421 1.95101 A31 1.87101 -0.00004 0.00000 -0.00158 -0.00164 1.86937 A32 1.87492 0.00106 0.00000 -0.00071 -0.00092 1.87401 A33 2.12961 -0.00167 0.00000 0.00385 0.00431 2.13392 A34 1.85483 -0.00022 0.00000 0.00108 0.00113 1.85596 A35 1.88235 0.00027 0.00000 -0.00009 -0.00024 1.88211 A36 1.83463 0.00076 0.00000 -0.00274 -0.00287 1.83176 A37 1.97704 -0.00035 0.00000 0.00183 0.00181 1.97885 A38 1.93990 0.00211 0.00000 0.00435 0.00415 1.94405 A39 1.74274 -0.00313 0.00000 -0.01795 -0.01765 1.72510 A40 1.91988 -0.00056 0.00000 0.00441 0.00444 1.92432 A41 1.98739 0.00177 0.00000 0.00674 0.00652 1.99391 A42 1.88968 0.00011 0.00000 -0.00101 -0.00100 1.88867 A43 1.92282 -0.00187 0.00000 0.00192 0.00198 1.92481 A44 2.02679 -0.00098 0.00000 0.00102 0.00103 2.02782 A45 1.65479 0.00501 0.00000 0.00045 0.00029 1.65508 A46 1.84675 0.00086 0.00000 -0.00539 -0.00541 1.84133 A47 2.00445 0.00003 0.00000 0.00630 0.00628 2.01073 A48 2.00960 -0.00298 0.00000 -0.00299 -0.00288 2.00672 A49 2.15909 0.00057 0.00000 -0.00053 -0.00055 2.15854 A50 2.11906 0.00037 0.00000 0.00285 0.00273 2.12179 A51 1.99357 -0.00069 0.00000 -0.00368 -0.00358 1.99000 A52 2.02345 0.00088 0.00000 0.00047 0.00040 2.02385 A53 2.18707 -0.00182 0.00000 -0.00243 -0.00241 2.18465 A54 2.07223 0.00100 0.00000 0.00172 0.00174 2.07396 A55 2.04165 -0.00413 0.00000 -0.00326 -0.00337 2.03828 A56 2.17386 -0.00017 0.00000 -0.00107 -0.00113 2.17274 A57 2.06765 0.00430 0.00000 0.00421 0.00415 2.07180 A58 2.10256 0.00432 0.00000 0.00377 0.00360 2.10616 A59 2.03450 0.00200 0.00000 0.00945 0.00945 2.04395 A60 2.11185 -0.00564 0.00000 -0.00793 -0.00797 2.10388 A61 2.14526 -0.00223 0.00000 -0.00130 -0.00132 2.14394 A62 2.04321 0.00304 0.00000 0.00534 0.00535 2.04855 A63 2.08264 -0.00067 0.00000 -0.00223 -0.00227 2.08037 A64 1.97550 0.00087 0.00000 0.01647 0.01656 1.99206 A65 2.04553 -0.00385 0.00000 0.00762 0.00726 2.05279 A66 1.47591 0.01059 0.00000 -0.00292 -0.00288 1.47303 D1 -2.51878 0.00040 0.00000 0.00876 0.00880 -2.50998 D2 -0.50144 0.00064 0.00000 0.00611 0.00612 -0.49533 D3 1.75444 -0.00001 0.00000 0.01462 0.01478 1.76922 D4 -0.51604 -0.00089 0.00000 -0.00552 -0.00546 -0.52151 D5 1.50129 -0.00065 0.00000 -0.00816 -0.00815 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-3.00326 -0.00132 0.00000 -0.02782 -0.02746 -3.03072 D25 1.82162 0.00095 0.00000 0.03615 0.03594 1.85756 D26 -0.17058 0.00059 0.00000 0.03830 0.03821 -0.13237 D27 -2.41980 0.00191 0.00000 0.02837 0.02804 -2.39176 D28 -2.42863 -0.00051 0.00000 0.02395 0.02398 -2.40465 D29 1.86235 -0.00088 0.00000 0.02611 0.02626 1.88861 D30 -0.38687 0.00045 0.00000 0.01618 0.01608 -0.37079 D31 -0.33641 0.00036 0.00000 0.03504 0.03505 -0.30137 D32 -2.32861 -0.00001 0.00000 0.03719 0.03732 -2.29129 D33 1.70535 0.00131 0.00000 0.02726 0.02714 1.73250 D34 -0.70682 -0.00093 0.00000 0.07387 0.07396 -0.63287 D35 1.20691 -0.00071 0.00000 0.06184 0.06199 1.26890 D36 -2.66265 -0.00172 0.00000 0.09561 0.09586 -2.56679 D37 1.31635 -0.00004 0.00000 0.06331 0.06328 1.37964 D38 -3.05309 0.00018 0.00000 0.05127 0.05132 -3.00178 D39 -0.63947 -0.00084 0.00000 0.08504 0.08519 -0.55428 D40 -2.97626 0.00031 0.00000 0.06167 0.06155 -2.91471 D41 -1.06252 0.00053 0.00000 0.04963 0.04958 -1.01294 D42 1.35110 -0.00049 0.00000 0.08340 0.08346 1.43456 D43 -0.77529 0.00041 0.00000 -0.04034 -0.04039 -0.81568 D44 1.21208 0.00064 0.00000 -0.04020 -0.04032 1.17176 D45 -2.95507 0.00143 0.00000 -0.04180 -0.04195 -2.99702 D46 -2.73906 -0.00032 0.00000 -0.02001 -0.01990 -2.75896 D47 -0.75169 -0.00009 0.00000 -0.01987 -0.01982 -0.77151 D48 1.36434 0.00069 0.00000 -0.02147 -0.02145 1.34289 D49 1.62837 -0.00058 0.00000 -0.00741 -0.00730 1.62107 D50 -2.66745 -0.00035 0.00000 -0.00727 -0.00723 -2.67467 D51 -0.55141 0.00044 0.00000 -0.00887 -0.00886 -0.56027 D52 -2.78137 -0.00144 0.00000 -0.02145 -0.02130 -2.80267 D53 -0.60938 -0.00079 0.00000 -0.01076 -0.01067 -0.62005 D54 1.38206 -0.00147 0.00000 -0.01933 -0.01914 1.36293 D55 1.32719 -0.00027 0.00000 -0.02226 -0.02225 1.30494 D56 -2.78400 0.00039 0.00000 -0.01157 -0.01162 -2.79562 D57 -0.79256 -0.00029 0.00000 -0.02014 -0.02008 -0.81264 D58 -0.64635 -0.00049 0.00000 -0.02217 -0.02210 -0.66846 D59 1.52564 0.00017 0.00000 -0.01148 -0.01147 1.51417 D60 -2.76610 -0.00051 0.00000 -0.02005 -0.01994 -2.78604 D61 1.54286 -0.00083 0.00000 -0.01270 -0.01269 1.53017 D62 -2.64193 -0.00184 0.00000 -0.01760 -0.01756 -2.65949 D63 -0.52876 -0.00264 0.00000 -0.02045 -0.02037 -0.54913 D64 -0.56945 0.00070 0.00000 -0.00689 -0.00691 -0.57636 D65 1.52895 -0.00032 0.00000 -0.01179 -0.01178 1.51716 D66 -2.64107 -0.00111 0.00000 -0.01464 -0.01459 -2.65566 D67 -2.71064 0.00014 0.00000 -0.01638 -0.01634 -2.72698 D68 -0.61225 -0.00088 0.00000 -0.02128 -0.02121 -0.63346 D69 1.50092 -0.00167 0.00000 -0.02413 -0.02402 1.47690 D70 1.76890 -0.00141 0.00000 0.02508 0.02510 1.79401 D71 -1.54430 0.00042 0.00000 0.01459 0.01467 -1.52964 D72 -0.23567 -0.00204 0.00000 0.02070 0.02072 -0.21495 D73 2.73431 -0.00021 0.00000 0.01021 0.01028 2.74459 D74 -2.38762 -0.00070 0.00000 0.02538 0.02536 -2.36226 D75 0.58235 0.00113 0.00000 0.01489 0.01493 0.59728 D76 3.00422 0.00279 0.00000 0.00047 0.00056 3.00478 D77 -0.10484 0.00048 0.00000 0.00923 0.00927 -0.09557 D78 0.02313 0.00099 0.00000 0.00972 0.00975 0.03288 D79 -3.08593 -0.00132 0.00000 0.01848 0.01846 -3.06747 D80 -3.02785 -0.00003 0.00000 0.00196 0.00184 -3.02600 D81 0.10777 0.00026 0.00000 -0.02196 -0.02193 0.08584 D82 -0.04267 0.00174 0.00000 -0.00738 -0.00744 -0.05012 D83 3.09294 0.00204 0.00000 -0.03130 -0.03122 3.06173 D84 0.74377 -0.00551 0.00000 -0.00085 -0.00080 0.74297 D85 -2.12233 -0.00723 0.00000 -0.02037 -0.02044 -2.14277 D86 -2.42809 -0.00341 0.00000 -0.00909 -0.00901 -2.43710 D87 0.98899 -0.00513 0.00000 -0.02860 -0.02865 0.96034 D88 -0.73610 0.00548 0.00000 0.00123 0.00129 -0.73480 D89 2.23770 0.00640 0.00000 0.01351 0.01369 2.25140 D90 2.41110 0.00522 0.00000 0.02365 0.02365 2.43475 D91 -0.89829 0.00614 0.00000 0.03593 0.03605 -0.86224 D92 3.06811 0.00112 0.00000 -0.01527 -0.01510 3.05301 D93 -1.16769 0.00159 0.00000 -0.00633 -0.00643 -1.17412 D94 -0.36127 0.00422 0.00000 0.00797 0.00805 -0.35322 D95 1.68611 0.00468 0.00000 0.01692 0.01673 1.70284 D96 -3.11960 0.00067 0.00000 0.02224 0.02253 -3.09707 D97 1.18587 -0.00535 0.00000 0.00424 0.00437 1.19024 D98 0.19341 -0.00060 0.00000 0.00900 0.00922 0.20263 D99 -1.78432 -0.00662 0.00000 -0.00901 -0.00894 -1.79325 Item Value Threshold Converged? Maximum Force 0.040506 0.000450 NO RMS Force 0.004684 0.000300 NO Maximum Displacement 0.165086 0.001800 NO RMS Displacement 0.031769 0.001200 NO Predicted change in Energy=-3.918510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:32:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957397 0.385057 0.838894 2 1 0 -3.257947 0.392384 1.920922 3 1 0 -3.678594 -0.351188 0.393834 4 6 0 -3.088620 1.812706 0.239366 5 1 0 -3.441443 1.622577 -0.808550 6 1 0 -3.880183 2.416586 0.756941 7 6 0 -1.778728 2.518799 0.127283 8 1 0 -1.325495 2.573304 1.152566 9 1 0 -1.900789 3.560482 -0.272163 10 6 0 -0.874896 1.644548 -0.727324 11 1 0 -0.834322 2.196141 -1.702644 12 1 0 -1.339970 0.645165 -0.947640 13 6 0 0.569823 1.441602 -0.316864 14 1 0 0.812743 2.454277 0.098047 15 1 0 0.620624 0.767031 0.579976 16 6 0 1.764919 1.251444 -1.233208 17 1 0 1.471459 0.490485 -2.005253 18 1 0 1.921356 2.216327 -1.784474 19 6 0 3.106047 0.882832 -0.718931 20 1 0 3.937025 1.112369 -1.437372 21 1 0 3.308723 1.361516 0.274995 22 6 0 2.874929 -0.566611 -0.497305 23 1 0 3.095213 -1.143615 -1.434725 24 1 0 3.494044 -1.050129 0.305197 25 6 0 1.420442 -0.413686 -0.168755 26 6 0 0.403779 -0.710709 -1.048365 27 6 0 0.991736 -0.160674 1.123683 28 6 0 -1.009078 -0.668610 -0.474713 29 1 0 0.537661 -0.998030 -2.073737 30 6 0 -0.467409 -0.178788 1.356853 31 1 0 1.645139 0.018439 1.957070 32 6 0 -1.421754 0.421891 0.435644 33 1 0 -1.597712 -1.564184 -0.556308 34 1 0 -0.831353 -0.784219 2.169099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123017 0.000000 3 H 1.122614 1.749812 0.000000 4 C 1.553973 2.207626 2.248192 0.000000 5 H 2.116560 2.999510 2.323299 1.121945 0.000000 6 H 2.232792 2.416489 2.798760 1.122108 1.809338 7 C 2.539390 3.150693 3.452154 1.492296 2.107989 8 H 2.747711 3.013495 3.829543 2.126277 3.037613 9 H 3.526215 4.085137 4.348023 2.174242 2.533140 10 C 2.894161 3.776248 3.619486 2.421434 2.567926 11 H 3.774505 4.717810 4.355915 3.000048 2.815219 12 H 2.423928 3.459939 2.874271 2.414521 2.321824 13 C 3.859189 4.556354 4.665644 3.719048 4.045338 14 H 4.363998 4.913735 5.303794 3.956288 4.428514 15 H 3.607655 4.120899 4.446160 3.868842 4.377254 16 C 5.229197 5.992971 5.903180 5.102973 5.236820 17 H 5.264508 6.147499 5.743437 5.251752 5.181730 18 H 5.834195 6.624342 6.534263 5.418367 5.483118 19 C 6.280123 6.907226 6.985156 6.336947 6.589755 20 H 7.296809 7.972712 7.968248 7.256832 7.422770 21 H 6.366766 6.838818 7.195142 6.413333 6.841561 22 C 6.058640 6.661805 6.617340 6.462797 6.692232 23 H 6.643814 7.347264 7.060880 7.055650 7.125432 24 H 6.630662 7.090895 7.207157 7.178553 7.515635 25 C 4.562764 5.186889 5.130359 5.045297 5.309767 26 C 4.007487 4.841665 4.344533 4.496969 4.504161 27 C 3.996820 4.359044 4.730851 4.617959 5.154278 28 C 2.575213 3.452851 2.825145 3.315317 3.358181 29 H 4.755184 5.683062 4.927891 5.138151 4.929660 30 C 2.605042 2.903706 3.356909 3.476431 4.096189 31 H 4.750585 4.917457 5.560797 5.345874 6.007930 32 C 1.588132 2.361890 2.385943 2.179755 2.658723 33 H 2.755879 3.566679 2.589246 3.776147 3.690313 34 H 2.767077 2.708200 3.383174 3.945015 4.633749 6 7 8 9 10 6 H 0.000000 7 C 2.196140 0.000000 8 H 2.589887 1.122317 0.000000 9 H 2.507101 1.122302 1.826291 0.000000 10 C 3.439598 1.520388 2.144671 2.220458 0.000000 11 H 3.921151 2.084381 2.921597 2.246120 1.121227 12 H 3.534998 2.204194 2.851104 3.044645 1.124100 13 C 4.680407 2.621700 2.651830 3.255085 1.515546 14 H 4.739105 2.592439 2.387098 2.953642 2.045733 15 H 4.796834 3.005081 2.716221 3.858372 2.171555 16 C 6.097986 4.001820 4.121880 4.437644 2.716445 17 H 6.322946 4.384687 4.704562 4.878580 2.910385 18 H 6.336936 4.175755 4.392685 4.324654 3.043604 19 C 7.303288 5.220488 5.098898 5.695421 4.053170 20 H 8.223426 6.090650 6.044520 6.436695 4.893053 21 H 7.281883 5.219509 4.869757 5.681008 4.311313 22 C 7.490269 5.618397 5.497699 6.315938 4.359280 23 H 8.132317 6.293524 6.328682 6.959893 4.902656 24 H 8.160969 6.369539 6.088945 7.120064 5.235936 25 C 6.079801 4.349918 4.267102 5.180278 3.133194 26 C 5.602806 4.071266 4.315000 4.914937 2.699132 27 C 5.523799 3.980936 3.583996 4.915495 3.188944 28 C 4.390745 3.333816 3.641175 4.326823 2.330776 29 H 6.260167 4.751655 5.160892 5.474645 3.285021 30 C 4.329306 3.241662 2.889992 4.323242 2.798999 31 H 6.141710 4.617660 3.999903 5.485359 4.025019 32 C 3.182124 2.149311 2.269762 3.252879 1.773820 33 H 4.772926 4.143767 4.484769 5.141478 3.293580 34 H 4.640551 3.997056 3.542665 5.097047 3.780221 11 12 13 14 15 11 H 0.000000 12 H 1.797565 0.000000 13 C 2.112189 2.163216 0.000000 14 H 2.453966 3.000087 1.121015 0.000000 15 H 3.060977 2.488452 1.123364 1.765210 0.000000 16 C 2.805152 3.176391 1.517927 2.031180 2.198114 17 H 2.884001 3.007757 2.137341 2.951993 2.735654 18 H 2.756967 3.715520 2.140262 2.197619 3.063166 19 C 4.268370 4.458235 2.627986 2.897609 2.806759 20 H 4.900070 5.320225 3.563984 3.730867 3.897110 21 H 4.666099 4.859871 2.803263 2.730450 2.769892 22 C 4.779559 4.408693 3.062513 3.705782 2.832141 23 H 5.164009 4.807061 3.782929 4.528122 3.719298 24 H 5.771001 5.273644 3.891882 4.417370 3.410882 25 C 3.774649 3.057401 2.046357 2.943755 1.610714 26 C 3.226570 2.211154 2.279278 3.390967 2.209577 27 C 4.108186 3.221274 2.195557 2.814594 1.137531 28 C 3.121723 1.434975 2.640234 3.660534 2.414407 29 H 3.496109 2.737459 3.006566 4.087878 3.188184 30 C 3.890430 2.598259 2.550067 3.186913 1.637659 31 H 4.927842 4.212007 2.890064 3.175241 1.872541 32 C 2.839950 1.403572 2.360606 3.039333 2.076358 33 H 4.004610 2.258494 3.713528 4.731438 3.412729 34 H 4.885996 3.466395 3.619058 4.180929 2.653286 16 17 18 19 20 16 C 0.000000 17 H 1.123045 0.000000 18 H 1.122215 1.797131 0.000000 19 C 1.482896 2.116705 2.077759 0.000000 20 H 2.186108 2.605427 2.324247 1.122217 0.000000 21 H 2.161047 3.055121 2.626195 1.121652 1.840934 22 C 2.253663 2.315403 3.211051 1.484391 2.197897 23 H 2.747107 2.373260 3.576237 2.149178 2.407928 24 H 3.264016 3.435480 4.184472 2.221647 2.812326 25 C 2.006086 2.047645 3.127048 2.196569 3.204906 26 C 2.395185 1.870412 3.378230 3.154386 3.994843 27 C 2.854264 3.231776 3.869328 2.992397 4.105407 28 C 3.457887 3.136737 4.315759 4.404642 5.344393 29 H 2.696810 1.758506 3.511463 3.459733 4.051472 30 C 3.706383 3.938387 4.616353 4.266791 5.373437 31 H 3.422356 3.994120 4.348121 3.168976 4.239300 32 C 3.691628 3.785943 4.396056 4.695369 5.718520 33 H 4.437707 3.967482 5.308907 5.304685 6.210759 34 H 4.739224 4.934878 5.675511 5.159737 6.272249 21 22 23 24 25 21 H 0.000000 22 C 2.121862 0.000000 23 H 3.040462 1.122593 0.000000 24 H 2.418944 1.122988 1.787495 0.000000 25 C 2.629422 1.498954 2.222686 2.220251 0.000000 26 C 3.805798 2.535944 2.753270 3.390734 1.376787 27 C 2.899269 2.517697 3.454886 2.778956 1.384991 28 C 4.829791 3.885412 4.241752 4.586058 2.461943 29 H 4.331603 2.852032 2.640190 3.795029 2.179385 30 C 4.219257 3.841813 4.627751 4.190266 2.438573 31 H 2.720431 2.806888 3.867474 2.699810 2.180906 32 C 4.825569 4.506553 5.133428 5.133121 3.023503 33 H 5.772685 4.582919 4.792916 5.189646 3.253168 34 H 5.033094 4.570950 5.341782 4.717403 3.267023 26 27 28 29 30 26 C 0.000000 27 C 2.316468 0.000000 28 C 1.525456 2.610770 0.000000 29 H 1.073250 3.336292 2.248955 0.000000 30 C 2.612850 1.477768 1.971792 3.667462 0.000000 31 H 3.332457 1.074035 3.664760 4.301991 2.204998 32 C 2.611061 2.576376 1.479271 3.486040 1.456097 33 H 2.230809 3.390789 1.074803 2.680101 2.618605 34 H 3.447177 2.192112 2.652299 4.463359 1.076450 31 32 33 34 31 H 0.000000 32 C 3.447223 0.000000 33 H 4.397482 2.226976 0.000000 34 H 2.611939 2.192748 2.936578 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): 1.6999474 0.5838025 0.5160198 Leave Link 202 at Fri May 8 12:32:27 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 12:32:27 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= 465.056597499 ECS= 6.121816661 EG= 0.770686606 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 471.949100766 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 547.9571300094 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 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 12:32:27 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 12:32:27 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 12:32:27 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 12:32:28 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= 0.748898262450894 DIIS: error= 3.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.748898262450894 IErMin= 1 ErrMin= 3.95D-03 ErrMax= 3.95D-03 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-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=8.45D-04 MaxDP=1.02D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.744655796306347 Delta-E= -0.004242466145 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.744655796306347 IErMin= 2 ErrMin= 1.74D-03 ErrMax= 1.74D-03 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: -0.469D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.461D+00 0.146D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.47D-04 MaxDP=6.87D-03 DE=-4.24D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.743766373838184 Delta-E= -0.000889422468 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.743766373838184 IErMin= 3 ErrMin= 4.13D-04 ErrMax= 4.13D-04 EMaxC= 1.00D-01 BMatC= 8.54D-06 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: 0.176D+00-0.684D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.175D+00-0.681D+00 0.151D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=2.04D-03 DE=-8.89D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.743693100029759 Delta-E= -0.000073273808 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.743693100029759 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 8.54D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.105D+00 0.426D+00-0.109D+01 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.105D+00 0.426D+00-0.109D+01 0.177D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.31D-03 DE=-7.33D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.743674114046371 Delta-E= -0.000018985983 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.743674114046371 IErMin= 5 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D-01 BMatC= 4.65D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-01-0.834D-01 0.264D+00-0.958D+00 0.176D+01 Coeff: 0.193D-01-0.834D-01 0.264D+00-0.958D+00 0.176D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.49D-05 MaxDP=1.15D-03 DE=-1.90D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.743663275001609 Delta-E= -0.000010839045 Rises=F Damp=F DIIS: error= 4.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.743663275001609 IErMin= 6 ErrMin= 4.17D-05 ErrMax= 4.17D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 4.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-01-0.999D-01 0.234D+00-0.165D+00-0.876D+00 0.188D+01 Coeff: 0.255D-01-0.999D-01 0.234D+00-0.165D+00-0.876D+00 0.188D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.36D-05 MaxDP=1.11D-03 DE=-1.08D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.743655907388074 Delta-E= -0.000007367614 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.743655907388074 IErMin= 7 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.455D-01-0.114D+00 0.210D+00-0.116D+00-0.764D+00 Coeff-Com: 0.175D+01 Coeff: -0.112D-01 0.455D-01-0.114D+00 0.210D+00-0.116D+00-0.764D+00 Coeff: 0.175D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=7.43D-05 MaxDP=8.48D-04 DE=-7.37D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.743652076239414 Delta-E= -0.000003831149 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.743652076239414 IErMin= 8 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 5.82D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.616D-02-0.172D-01 0.179D-01 0.692D-01-0.250D+00 Coeff-Com: -0.338D+00 0.151D+01 Coeff: -0.145D-02 0.616D-02-0.172D-01 0.179D-01 0.692D-01-0.250D+00 Coeff: -0.338D+00 0.151D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.54D-05 MaxDP=6.05D-04 DE=-3.83D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.743650306342261 Delta-E= -0.000001769897 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.743650306342261 IErMin= 9 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 5.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-03 0.399D-02-0.952D-02-0.402D-03 0.561D-01-0.475D-02 Coeff-Com: -0.262D+00-0.173D+00 0.139D+01 Coeff: -0.894D-03 0.399D-02-0.952D-02-0.402D-03 0.561D-01-0.475D-02 Coeff: -0.262D+00-0.173D+00 0.139D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=3.50D-04 DE=-1.77D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.743649605983592 Delta-E= -0.000000700359 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.743649605983592 IErMin=10 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.643D-02-0.145D-01 0.142D-01 0.949D-02 0.158D-02 Coeff-Com: 0.395D-01-0.250D+00-0.181D+00 0.138D+01 Coeff: -0.166D-02 0.643D-02-0.145D-01 0.142D-01 0.949D-02 0.158D-02 Coeff: 0.395D-01-0.250D+00-0.181D+00 0.138D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=1.93D-04 DE=-7.00D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.743649315051243 Delta-E= -0.000000290932 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.743649315051243 IErMin=11 ErrMin= 7.76D-06 ErrMax= 7.76D-06 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.421D-03-0.211D-03-0.319D-02 0.470D-02 0.165D-01 Coeff-Com: -0.136D-01 0.555D-01-0.192D+00-0.392D+00 0.152D+01 Coeff: -0.133D-03 0.421D-03-0.211D-03-0.319D-02 0.470D-02 0.165D-01 Coeff: -0.136D-01 0.555D-01-0.192D+00-0.392D+00 0.152D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.48D-04 DE=-2.91D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.743649161010808 Delta-E= -0.000000154040 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.743649161010808 IErMin=12 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 5.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-03 0.147D-02-0.341D-02 0.649D-02-0.995D-02 0.570D-02 Coeff-Com: 0.447D-02-0.447D-02 0.400D-01-0.572D-01-0.647D+00 0.166D+01 Coeff: -0.393D-03 0.147D-02-0.341D-02 0.649D-02-0.995D-02 0.570D-02 Coeff: 0.447D-02-0.447D-02 0.400D-01-0.572D-01-0.647D+00 0.166D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.31D-04 DE=-1.54D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.743649063212388 Delta-E= -0.000000097798 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.743649063212388 IErMin=13 ErrMin= 4.24D-06 ErrMax= 4.24D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 2.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-03 0.144D-02-0.324D-02 0.487D-02-0.532D-02 0.689D-02 Coeff-Com: -0.135D-01 0.193D-01-0.240D-02-0.123D-01-0.125D-01-0.663D+00 Coeff-Com: 0.168D+01 Coeff: -0.382D-03 0.144D-02-0.324D-02 0.487D-02-0.532D-02 0.689D-02 Coeff: -0.135D-01 0.193D-01-0.240D-02-0.123D-01-0.125D-01-0.663D+00 Coeff: 0.168D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.85D-06 MaxDP=1.23D-04 DE=-9.78D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.743648992808176 Delta-E= -0.000000070404 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.743648992808176 IErMin=14 ErrMin= 3.90D-06 ErrMax= 3.90D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03 0.950D-03-0.238D-02 0.472D-02-0.582D-02 0.359D-03 Coeff-Com: 0.488D-02-0.148D-02 0.157D-04-0.501D-02 0.304D-01-0.173D+00 Coeff-Com: -0.220D+00 0.137D+01 Coeff: -0.243D-03 0.950D-03-0.238D-02 0.472D-02-0.582D-02 0.359D-03 Coeff: 0.488D-02-0.148D-02 0.157D-04-0.501D-02 0.304D-01-0.173D+00 Coeff: -0.220D+00 0.137D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=9.43D-05 DE=-7.04D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.743648949822386 Delta-E= -0.000000042986 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.743648949822386 IErMin=15 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 9.65D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-05-0.180D-03 0.891D-03-0.905D-03-0.102D-02 0.289D-02 Coeff-Com: -0.101D-01 0.842D-02 0.176D-01-0.246D-02 0.114D-01 0.604D-01 Coeff-Com: -0.591D+00-0.788D-01 0.158D+01 Coeff: 0.354D-05-0.180D-03 0.891D-03-0.905D-03-0.102D-02 0.289D-02 Coeff: -0.101D-01 0.842D-02 0.176D-01-0.246D-02 0.114D-01 0.604D-01 Coeff: -0.591D+00-0.788D-01 0.158D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.14D-06 MaxDP=1.28D-04 DE=-4.30D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.743648903563326 Delta-E= -0.000000046259 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.743648903563326 IErMin=16 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 8.02D-10 BMatP= 9.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-04 0.601D-05 0.166D-03 0.116D-02-0.435D-02 0.500D-02 Coeff-Com: -0.718D-02 0.585D-02 0.146D-01-0.661D-02-0.710D-03 0.720D-01 Coeff-Com: -0.221D+00-0.426D+00 0.649D+00 0.918D+00 Coeff: -0.263D-04 0.601D-05 0.166D-03 0.116D-02-0.435D-02 0.500D-02 Coeff: -0.718D-02 0.585D-02 0.146D-01-0.661D-02-0.710D-03 0.720D-01 Coeff: -0.221D+00-0.426D+00 0.649D+00 0.918D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=7.00D-05 DE=-4.63D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.743648881651211 Delta-E= -0.000000021912 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.743648881651211 IErMin=17 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 8.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-04-0.277D-03 0.184D-03 0.142D-02-0.347D-02 0.418D-02 Coeff-Com: -0.477D-02 0.251D-02 0.282D-02 0.207D-02 0.201D-01-0.421D-03 Coeff-Com: 0.703D-01-0.153D+00-0.930D+00 0.145D+00 0.184D+01 Coeff: 0.828D-04-0.277D-03 0.184D-03 0.142D-02-0.347D-02 0.418D-02 Coeff: -0.477D-02 0.251D-02 0.282D-02 0.207D-02 0.201D-01-0.421D-03 Coeff: 0.703D-01-0.153D+00-0.930D+00 0.145D+00 0.184D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=1.86D-04 DE=-2.19D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.743648843754272 Delta-E= -0.000000037897 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.743648843754272 IErMin=18 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 4.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-04-0.152D-03-0.667D-04 0.218D-02-0.458D-02 0.547D-02 Coeff-Com: -0.699D-02 0.370D-02 0.539D-02-0.138D-02 0.177D-01 0.336D-03 Coeff-Com: 0.469D-01-0.843D-01-0.728D+00-0.961D-01 0.156D+01 0.280D+00 Coeff: 0.425D-04-0.152D-03-0.667D-04 0.218D-02-0.458D-02 0.547D-02 Coeff: -0.699D-02 0.370D-02 0.539D-02-0.138D-02 0.177D-01 0.336D-03 Coeff: 0.469D-01-0.843D-01-0.728D+00-0.961D-01 0.156D+01 0.280D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.87D-05 DE=-3.79D-08 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.743648839738853 Delta-E= -0.000000004015 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.743648839738853 IErMin=19 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 4.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.852D-04-0.349D-03 0.102D-02-0.241D-02 0.259D-02-0.141D-02 Coeff-Com: 0.197D-02-0.343D-02-0.499D-02 0.709D-02-0.857D-02 0.259D-01 Coeff-Com: -0.199D-01 0.536D-01 0.258D+00-0.125D+00-0.115D+01 0.123D+00 Coeff-Com: 0.184D+01 Coeff: 0.852D-04-0.349D-03 0.102D-02-0.241D-02 0.259D-02-0.141D-02 Coeff: 0.197D-02-0.343D-02-0.499D-02 0.709D-02-0.857D-02 0.259D-01 Coeff: -0.199D-01 0.536D-01 0.258D+00-0.125D+00-0.115D+01 0.123D+00 Coeff: 0.184D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.79D-06 MaxDP=1.42D-04 DE=-4.02D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.743648828423375 Delta-E= -0.000000011315 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.743648828423375 IErMin=20 ErrMin= 8.16D-07 ErrMax= 8.16D-07 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-04-0.181D-03 0.541D-03-0.133D-02 0.145D-02-0.768D-03 Coeff-Com: 0.196D-02-0.344D-02-0.401D-02 0.639D-02-0.734D-02 0.182D-01 Coeff-Com: -0.220D-01 0.452D-01 0.247D+00-0.896D-01-0.977D+00-0.495D-01 Coeff-Com: 0.159D+01 0.248D+00 Coeff: 0.451D-04-0.181D-03 0.541D-03-0.133D-02 0.145D-02-0.768D-03 Coeff: 0.196D-02-0.344D-02-0.401D-02 0.639D-02-0.734D-02 0.182D-01 Coeff: -0.220D-01 0.452D-01 0.247D+00-0.896D-01-0.977D+00-0.495D-01 Coeff: 0.159D+01 0.248D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=6.08D-06 DE=-1.13D-08 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.743648827564812 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.743648827564812 IErMin=20 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-05-0.958D-05 0.110D-03 0.188D-03-0.545D-05-0.978D-03 Coeff-Com: 0.137D-02 0.580D-03-0.409D-02 0.253D-02 0.170D-02 0.128D-01 Coeff-Com: -0.196D-01-0.109D+00 0.386D-01 0.475D+00-0.170D-02-0.106D+01 Coeff-Com: -0.549D-01 0.172D+01 Coeff: -0.772D-05-0.958D-05 0.110D-03 0.188D-03-0.545D-05-0.978D-03 Coeff: 0.137D-02 0.580D-03-0.409D-02 0.253D-02 0.170D-02 0.128D-01 Coeff: -0.196D-01-0.109D+00 0.386D-01 0.475D+00-0.170D-02-0.106D+01 Coeff: -0.549D-01 0.172D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=3.69D-05 DE=-8.59D-10 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.743648826946469 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.743648826946469 IErMin=20 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-04 0.189D-03 0.266D-04-0.190D-04-0.607D-03 0.831D-03 Coeff-Com: 0.913D-03-0.280D-02-0.239D-04 0.374D-02 0.693D-02-0.147D-01 Coeff-Com: -0.842D-01 0.347D-01 0.373D+00-0.914D-03-0.832D+00-0.933D-01 Coeff-Com: 0.132D+01 0.288D+00 Coeff: -0.470D-04 0.189D-03 0.266D-04-0.190D-04-0.607D-03 0.831D-03 Coeff: 0.913D-03-0.280D-02-0.239D-04 0.374D-02 0.693D-02-0.147D-01 Coeff: -0.842D-01 0.347D-01 0.373D+00-0.914D-03-0.832D+00-0.933D-01 Coeff: 0.132D+01 0.288D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=9.30D-07 DE=-6.18D-10 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.743648826903382 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.743648826903382 IErMin=20 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-04-0.181D-04-0.206D-03 0.541D-03-0.458D-03-0.544D-03 Coeff-Com: 0.129D-02-0.567D-03-0.276D-02-0.249D-02 0.112D-01 0.475D-01 Coeff-Com: -0.194D-01-0.193D+00-0.370D-02 0.461D+00 0.491D-01-0.947D+00 Coeff-Com: -0.933D-01 0.169D+01 Coeff: -0.699D-04-0.181D-04-0.206D-03 0.541D-03-0.458D-03-0.544D-03 Coeff: 0.129D-02-0.567D-03-0.276D-02-0.249D-02 0.112D-01 0.475D-01 Coeff: -0.194D-01-0.193D+00-0.370D-02 0.461D+00 0.491D-01-0.947D+00 Coeff: -0.933D-01 0.169D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.10D-06 DE=-4.31D-11 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 3: E= 0.743648826885647 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.743648826885647 IErMin=20 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-04 0.145D-03-0.218D-03 0.105D-03 0.130D-03 0.221D-03 Coeff-Com: -0.545D-03-0.487D-03-0.222D-04-0.133D-02-0.345D-02 0.209D-02 Coeff-Com: 0.155D-01 0.128D-02-0.443D-01-0.874D-02 0.133D+00 0.165D-01 Coeff-Com: -0.562D+00 0.145D+01 Coeff: 0.602D-04 0.145D-03-0.218D-03 0.105D-03 0.130D-03 0.221D-03 Coeff: -0.545D-03-0.487D-03-0.222D-04-0.133D-02-0.345D-02 0.209D-02 Coeff: 0.155D-01 0.128D-02-0.443D-01-0.874D-02 0.133D+00 0.165D-01 Coeff: -0.562D+00 0.145D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.79D-08 MaxDP=8.30D-07 DE=-1.77D-11 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 3: E= 0.743648826883145 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.743648826883145 IErMin=20 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 2.84D-14 BMatP= 1.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-04 0.354D-04 0.306D-04 0.379D-04-0.190D-03 0.405D-03 Coeff-Com: 0.199D-03 0.436D-03-0.972D-03-0.614D-02 0.166D-02 0.251D-01 Coeff-Com: 0.118D-04-0.570D-01-0.348D-02 0.107D+00 0.104D-01-0.131D+00 Coeff-Com: -0.367D+00 0.142D+01 Coeff: -0.866D-04 0.354D-04 0.306D-04 0.379D-04-0.190D-03 0.405D-03 Coeff: 0.199D-03 0.436D-03-0.972D-03-0.614D-02 0.166D-02 0.251D-01 Coeff: 0.118D-04-0.570D-01-0.348D-02 0.107D+00 0.104D-01-0.131D+00 Coeff: -0.367D+00 0.142D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=2.82D-07 DE=-2.50D-12 OVMax= 0.00D+00 Cycle 26 Pass 1 IDiag 3: E= 0.743648826882236 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.68D-09 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.743648826882236 IErMin=20 ErrMin= 9.68D-09 ErrMax= 9.68D-09 EMaxC= 1.00D-01 BMatC= 4.89D-15 BMatP= 2.84D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.27D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.41D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.48D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.50D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.104D-03-0.653D-04 0.275D-03 0.224D-02-0.779D-03-0.971D-02 Coeff-Com: 0.164D-03 0.231D-01 0.167D-02-0.484D-01-0.442D-02 0.977D-01 Coeff-Com: -0.457D-01-0.444D+00 0.143D+01 Coeff: -0.104D-03-0.653D-04 0.275D-03 0.224D-02-0.779D-03-0.971D-02 Coeff: 0.164D-03 0.231D-01 0.167D-02-0.484D-01-0.442D-02 0.977D-01 Coeff: -0.457D-01-0.444D+00 0.143D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.80D-09 MaxDP=1.53D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 27 Pass 2 IDiag 1: RMSDP=9.80D-09 MaxDP=1.53D-07 DE=-9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.743648826882 A.U. after 27 cycles Convg = 0.9802D-08 -V/T = 1.0059 KE=-1.252680154517D+02 PE=-9.179847966833D+02 EE= 4.960393309524D+02 Leave Link 502 at Fri May 8 12:32:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:32:28 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 12:32:28 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.9377769100 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 12:32:28 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 1.824D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:32:28 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 12:32:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.875226167811 Leave Link 401 at Fri May 8 12:32:31 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 12:32:33 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000048 CU -0.000184 UV -0.000090 TOTAL -230.537033 ITN= 1 MaxIt= 64 E= -230.5367114004 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5372052958 DE=-4.94D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5372890059 DE=-8.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5373184614 DE=-2.95D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5373361638 DE=-1.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5373446279 DE=-8.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5373506470 DE=-6.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5373539407 DE=-3.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5373561703 DE=-2.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5373574769 DE=-1.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5373583314 DE=-8.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5373588529 DE=-5.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5373591897 DE=-3.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5373594008 DE=-2.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5373595373 DE=-1.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5373596246 DE=-8.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5373596814 DE=-5.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5373597184 DE=-3.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5373597427 DE=-2.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5373597589 DE=-1.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5373597696 DE=-1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5373597768 DE=-7.20D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5594335024 ( 4) 0.8529644 ( 6)-0.2545874 ( 20) 0.2331914 ( 47)-0.1543764 ( 37) 0.1257672 ( 22) 0.1208209 ( 1) 0.1193965 ( 5)-0.1023179 ( 137)-0.0888156 ( 7)-0.0880074 ( 58) 0.0858589 ( 24) 0.0798833 ( 21)-0.0647774 ( 113) 0.0643565 ( 71)-0.0635413 ( 70)-0.0583890 ( 106) 0.0573878 ( 32)-0.0484803 ( 45) 0.0383167 ( 26) 0.0365697 ( 66) 0.0358833 ( 76) 0.0331740 ( 19)-0.0313531 ( 166)-0.0305921 ( 125)-0.0291715 ( 9)-0.0290492 ( 3)-0.0288488 ( 107)-0.0275366 ( 149) 0.0265534 ( 39)-0.0258586 ( 108)-0.0255872 ( 99)-0.0254717 ( 109)-0.0242709 ( 154)-0.0238431 ( 72)-0.0228412 ( 63) 0.0225624 ( 68) 0.0224210 ( 28) 0.0214387 ( 52)-0.0213670 ( 173)-0.0205434 ( 132) 0.0195903 ( 64) 0.0180058 ( 168)-0.0174858 ( 103) 0.0174858 ( 56) 0.0173803 ( 86)-0.0173733 ( 31)-0.0169529 ( 74)-0.0162751 ( 123)-0.0158958 ( 150) 0.0150529 ( ( 2) EIGENVALUE -230.5373597817 ( 1) 0.8145796 ( 3)-0.2544999 ( 2) 0.2406637 ( 13)-0.2140074 ( 9)-0.1886807 ( 31)-0.1676156 ( 4)-0.1160059 ( 64) 0.1148995 ( 17) 0.0795586 ( 101)-0.0726986 ( 36) 0.0711368 ( 23) 0.0701914 ( 30)-0.0688803 ( 69)-0.0613150 ( 41) 0.0608905 ( 67) 0.0567155 ( 43)-0.0564463 ( 78)-0.0521000 ( 20)-0.0507125 ( 48)-0.0478693 ( 73) 0.0432973 ( 105)-0.0422003 ( 62)-0.0399187 ( 57)-0.0392093 ( 33) 0.0383886 ( 88) 0.0345202 ( 84) 0.0334798 ( 42)-0.0323130 ( 85) 0.0298198 ( 160) 0.0291947 ( 38)-0.0281257 ( 50)-0.0272353 ( 152) 0.0267638 ( 135) 0.0255138 ( 171) 0.0254946 ( 14)-0.0248329 ( 60)-0.0245143 ( 34)-0.0242058 ( 142)-0.0233332 ( 51)-0.0227905 ( 46) 0.0227078 ( 126)-0.0224491 ( 47) 0.0223620 ( 55)-0.0222708 ( 120)-0.0217618 ( 90)-0.0216264 ( 93) 0.0208810 ( 53)-0.0205067 ( 110) 0.0190234 ( 95)-0.0189733 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193115D+01 2 0.104688D-01 0.175967D+01 3 0.468042D-02 -0.234324D-01 0.170381D+01 4 0.406079D-01 0.255956D+00 0.425912D+00 0.316307D+00 5 -0.677884D-02 0.396264D+00 0.448382D-01 0.630005D-01 0.214173D+00 6 -0.123964D-02 0.256503D-01 -0.595143D-01 0.291490D-01 -0.848605D-03 6 6 0.748856D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191538D+01 2 -0.104688D-01 0.973907D+00 3 -0.468040D-02 0.234325D-01 0.181663D+01 4 -0.406079D-01 -0.255956D+00 -0.425912D+00 0.102765D+01 5 0.677875D-02 -0.396264D+00 -0.448382D-01 -0.630005D-01 0.175847D+00 6 0.123961D-02 -0.256503D-01 0.595143D-01 -0.291490D-01 0.848666D-03 6 6 0.905831D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192327D+01 2 -0.230752D-07 0.136679D+01 3 0.807951D-08 0.132461D-07 0.176022D+01 4 -0.224513D-07 0.281050D-07 0.180654D-07 0.671977D+00 5 -0.452660D-07 -0.979383D-08 0.265997D-07 -0.635523D-08 0.195010D+00 6 -0.167939D-07 0.216489D-09 -0.101051D-07 0.100881D-07 0.302456D-07 6 6 0.827344D-01 MCSCF converged. Leave Link 510 at Fri May 8 12:35:10 2009, MaxMem= 157286400 cpu: 156.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:35:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:35:11 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.