Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe /tmp/pbs.3864115.cx1/Gau-12528.inp -scrdir=/tmp/pbs.3864115.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe PID= 12529. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is the private, development version of the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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.08, 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.08 14-Mar-2010 5-May-2010 ****************************************** %mem=900mb %chk=/work/mvacher/gdv/OniomCI/s0s1_CI_oniom_cas_631gd_am1.chk ---------------------------------------------------------------------- #p opt=conical oniom(cas(6,6,nroot=2)/6-31g(d):am1) nosymm pop=full gu ess=read geom=connectivity ---------------------------------------------------------------------- 1/9=11,11=1,14=-1,18=20,19=9,26=1,38=1,52=2,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 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=11,107=2/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 6/7=3/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 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=-1/1,2,3,16; 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=11,107=2/1; 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=-1/1,2,3,16; 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 Wed May 5 13:44:18 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. --------------------------- s0s1_CI_oniom_cas_631gd_am1 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 0.04811 -3.28157 -0.21193 H C 0 1.21672 -2.92641 0.61443 H C 0 2.30857 -2.15928 -0.26838 H C 0 1.43164 -0.81231 -0.3865 H C 0 0.25908 -1.02323 -1.22178 H C 0 -0.41737 -2.28369 -1.14291 H H 0 1.49497 -3.60433 1.39967 H H 0 3.22093 -1.92539 0.24787 H H 0 -0.17057 -0.21801 -1.78765 H H 0 -1.35179 -2.42434 -1.65306 H C 0 -0.89645 -4.25634 0.34853 L H 1 0. 0. H 0 -0.3475 -5.02678 0.95459 L H 0 -1.43811 -4.80392 -0.46967 L C 0 -1.93142 -3.56659 1.23638 L H 0 -2.67429 -3.04436 0.57664 L H 0 -2.48889 -4.36592 1.79253 L C 0 -1.35113 -2.57481 2.2328 L H 0 -0.24181 -2.7229 2.31951 L H 0 -1.78837 -2.77021 3.24753 L C 0 -1.6393 -1.13634 1.84219 L H 0 -1.33767 -0.97865 0.771 L H 0 -2.74711 -0.9641 1.90428 L C 0 1.68243 0.5935 0.07979 L H 4 0. 0. H 0 1.71192 1.30806 -0.78634 L H 0 2.6789 0.64809 0.59343 L C 0 0.58652 1.04513 1.04628 L H 0 0.79125 2.10893 1.33619 L H 0 -0.39352 1.0333 0.49888 L C 0 0.48851 0.19018 2.29777 L H 0 1.03435 -0.77996 2.14958 L H 0 1.0005 0.72446 3.14225 L C 0 -0.93736 -0.11579 2.71707 L H 0 -0.92667 -0.48552 3.77708 L H 0 -1.53052 0.83742 2.70485 L 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 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 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 21 22 23 24 25 26 27 28 29 30 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 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 Wed May 5 13:44:19 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4747 estimate D2E/DX2 ! ! R2 R(1,6) 1.4419 estimate D2E/DX2 ! ! R3 R(1,11) 1.4685 estimate D2E/DX2 ! ! R4 R(2,3) 1.6 estimate D2E/DX2 ! ! R5 R(2,7) 1.0741 estimate D2E/DX2 ! ! R6 R(3,4) 1.6116 estimate D2E/DX2 ! ! R7 R(3,8) 1.0741 estimate D2E/DX2 ! ! R8 R(4,5) 1.455 estimate D2E/DX2 ! ! R9 R(4,23) 1.5022 estimate D2E/DX2 ! ! R10 R(5,6) 1.4327 estimate D2E/DX2 ! ! R11 R(5,9) 1.0739 estimate D2E/DX2 ! ! R12 R(6,10) 1.0739 estimate D2E/DX2 ! ! R13 R(11,12) 1.1235 estimate D2E/DX2 ! ! R14 R(11,13) 1.1237 estimate D2E/DX2 ! ! R15 R(11,14) 1.5281 estimate D2E/DX2 ! ! R16 R(14,15) 1.1224 estimate D2E/DX2 ! ! R17 R(14,16) 1.122 estimate D2E/DX2 ! ! R18 R(14,17) 1.5209 estimate D2E/DX2 ! ! R19 R(17,18) 1.1225 estimate D2E/DX2 ! ! R20 R(17,19) 1.1221 estimate D2E/DX2 ! ! R21 R(17,20) 1.5182 estimate D2E/DX2 ! ! R22 R(20,21) 1.124 estimate D2E/DX2 ! ! R23 R(20,22) 1.1228 estimate D2E/DX2 ! ! R24 R(20,32) 1.5165 estimate D2E/DX2 ! ! R25 R(23,24) 1.1232 estimate D2E/DX2 ! ! R26 R(23,25) 1.1224 estimate D2E/DX2 ! ! R27 R(23,26) 1.5294 estimate D2E/DX2 ! ! R28 R(26,27) 1.1214 estimate D2E/DX2 ! ! R29 R(26,28) 1.1226 estimate D2E/DX2 ! ! R30 R(26,29) 1.5188 estimate D2E/DX2 ! ! R31 R(29,30) 1.123 estimate D2E/DX2 ! ! R32 R(29,31) 1.1228 estimate D2E/DX2 ! ! R33 R(29,32) 1.5174 estimate D2E/DX2 ! ! R34 R(32,33) 1.1227 estimate D2E/DX2 ! ! R35 R(32,34) 1.1228 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.8045 estimate D2E/DX2 ! ! A2 A(2,1,11) 117.1107 estimate D2E/DX2 ! ! A3 A(6,1,11) 119.8776 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.3075 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.5788 estimate D2E/DX2 ! ! A6 A(3,2,7) 121.953 estimate D2E/DX2 ! ! A7 A(2,3,4) 94.0048 estimate D2E/DX2 ! ! A8 A(2,3,8) 114.7632 estimate D2E/DX2 ! ! A9 A(4,3,8) 108.387 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.0646 estimate D2E/DX2 ! ! A11 A(3,4,23) 131.9569 estimate D2E/DX2 ! ! A12 A(5,4,23) 116.6401 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.4528 estimate D2E/DX2 ! ! A14 A(4,5,9) 121.08 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.9865 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.4707 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.8006 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.9952 estimate D2E/DX2 ! ! A19 A(1,11,12) 110.2919 estimate D2E/DX2 ! ! A20 A(1,11,13) 110.8314 estimate D2E/DX2 ! ! A21 A(1,11,14) 110.9634 estimate D2E/DX2 ! ! A22 A(12,11,13) 107.1061 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.0886 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.4527 estimate D2E/DX2 ! ! A25 A(11,14,15) 108.4669 estimate D2E/DX2 ! ! A26 A(11,14,16) 107.6336 estimate D2E/DX2 ! ! A27 A(11,14,17) 114.6179 estimate D2E/DX2 ! ! A28 A(15,14,16) 107.0952 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.5238 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.2304 estimate D2E/DX2 ! ! A31 A(14,17,18) 109.9759 estimate D2E/DX2 ! ! A32 A(14,17,19) 109.2834 estimate D2E/DX2 ! ! A33 A(14,17,20) 112.1404 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.9938 estimate D2E/DX2 ! ! A35 A(18,17,20) 109.4179 estimate D2E/DX2 ! ! A36 A(19,17,20) 108.8878 estimate D2E/DX2 ! ! A37 A(17,20,21) 109.0994 estimate D2E/DX2 ! ! A38 A(17,20,22) 108.5661 estimate D2E/DX2 ! ! A39 A(17,20,32) 113.6634 estimate D2E/DX2 ! ! A40 A(21,20,22) 107.2143 estimate D2E/DX2 ! ! A41 A(21,20,32) 109.3409 estimate D2E/DX2 ! ! A42 A(22,20,32) 108.7564 estimate D2E/DX2 ! ! A43 A(4,23,24) 111.1231 estimate D2E/DX2 ! ! A44 A(4,23,25) 109.62 estimate D2E/DX2 ! ! A45 A(4,23,26) 110.6634 estimate D2E/DX2 ! ! A46 A(24,23,25) 107.3751 estimate D2E/DX2 ! ! A47 A(24,23,26) 108.5573 estimate D2E/DX2 ! ! A48 A(25,23,26) 109.4273 estimate D2E/DX2 ! ! A49 A(23,26,27) 108.2199 estimate D2E/DX2 ! ! A50 A(23,26,28) 108.3187 estimate D2E/DX2 ! ! A51 A(23,26,29) 113.624 estimate D2E/DX2 ! ! A52 A(27,26,28) 107.1824 estimate D2E/DX2 ! ! A53 A(27,26,29) 109.4357 estimate D2E/DX2 ! ! A54 A(28,26,29) 109.8477 estimate D2E/DX2 ! ! A55 A(26,29,30) 110.255 estimate D2E/DX2 ! ! A56 A(26,29,31) 108.8111 estimate D2E/DX2 ! ! A57 A(26,29,32) 113.693 estimate D2E/DX2 ! ! A58 A(30,29,31) 106.7791 estimate D2E/DX2 ! ! A59 A(30,29,32) 108.6033 estimate D2E/DX2 ! ! A60 A(31,29,32) 108.4572 estimate D2E/DX2 ! ! A61 A(20,32,29) 114.2825 estimate D2E/DX2 ! ! A62 A(20,32,33) 109.1161 estimate D2E/DX2 ! ! A63 A(20,32,34) 108.6956 estimate D2E/DX2 ! ! A64 A(29,32,33) 108.5635 estimate D2E/DX2 ! ! A65 A(29,32,34) 108.7985 estimate D2E/DX2 ! ! A66 A(33,32,34) 107.1512 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -41.7749 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 172.1342 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 165.891 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 19.8001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -170.19 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 151.5331 estimate D2E/DX2 ! ! D8 D(11,1,6,10) -18.6569 estimate D2E/DX2 ! ! D9 D(2,1,11,12) -35.1821 estimate D2E/DX2 ! ! D10 D(2,1,11,13) -153.6214 estimate D2E/DX2 ! ! D11 D(2,1,11,14) 85.8184 estimate D2E/DX2 ! ! D12 D(6,1,11,12) 173.3693 estimate D2E/DX2 ! ! D13 D(6,1,11,13) 54.93 estimate D2E/DX2 ! ! D14 D(6,1,11,14) -65.6302 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 71.6057 estimate D2E/DX2 ! ! D16 D(1,2,3,8) -176.0283 estimate D2E/DX2 ! ! D17 D(7,2,3,4) -144.0414 estimate D2E/DX2 ! ! D18 D(7,2,3,8) -31.6754 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -69.3826 estimate D2E/DX2 ! ! D20 D(2,3,4,23) 117.6842 estimate D2E/DX2 ! ! D21 D(8,3,4,5) 172.8582 estimate D2E/DX2 ! ! D22 D(8,3,4,23) -0.0749 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 37.1814 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -150.7749 estimate D2E/DX2 ! ! D25 D(23,4,5,6) -148.6934 estimate D2E/DX2 ! ! D26 D(23,4,5,9) 23.3503 estimate D2E/DX2 ! ! D27 D(3,4,23,24) 118.6876 estimate D2E/DX2 ! ! D28 D(3,4,23,25) 0.1596 estimate D2E/DX2 ! ! D29 D(3,4,23,26) -120.6262 estimate D2E/DX2 ! ! D30 D(5,4,23,24) -53.9328 estimate D2E/DX2 ! ! D31 D(5,4,23,25) -172.4608 estimate D2E/DX2 ! ! D32 D(5,4,23,26) 66.7533 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 2.2221 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 172.3927 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -169.9112 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.2594 estimate D2E/DX2 ! ! D37 D(1,11,14,15) 75.5653 estimate D2E/DX2 ! ! D38 D(1,11,14,16) -168.8814 estimate D2E/DX2 ! ! D39 D(1,11,14,17) -47.1586 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -162.7275 estimate D2E/DX2 ! ! D41 D(12,11,14,16) -47.1741 estimate D2E/DX2 ! ! D42 D(12,11,14,17) 74.5487 estimate D2E/DX2 ! ! D43 D(13,11,14,15) -46.3937 estimate D2E/DX2 ! ! D44 D(13,11,14,16) 69.1597 estimate D2E/DX2 ! ! D45 D(13,11,14,17) -169.1176 estimate D2E/DX2 ! ! D46 D(11,14,17,18) -14.739 estimate D2E/DX2 ! ! D47 D(11,14,17,19) -131.9093 estimate D2E/DX2 ! ! D48 D(11,14,17,20) 107.2527 estimate D2E/DX2 ! ! D49 D(15,14,17,18) -136.8904 estimate D2E/DX2 ! ! D50 D(15,14,17,19) 105.9393 estimate D2E/DX2 ! ! D51 D(15,14,17,20) -14.8987 estimate D2E/DX2 ! ! D52 D(16,14,17,18) 106.1079 estimate D2E/DX2 ! ! D53 D(16,14,17,19) -11.0624 estimate D2E/DX2 ! ! D54 D(16,14,17,20) -131.9004 estimate D2E/DX2 ! ! D55 D(14,17,20,21) -50.7476 estimate D2E/DX2 ! ! D56 D(14,17,20,22) 65.7836 estimate D2E/DX2 ! ! D57 D(14,17,20,32) -173.0503 estimate D2E/DX2 ! ! D58 D(18,17,20,21) 71.5619 estimate D2E/DX2 ! ! D59 D(18,17,20,22) -171.9069 estimate D2E/DX2 ! ! D60 D(18,17,20,32) -50.7408 estimate D2E/DX2 ! ! D61 D(19,17,20,21) -171.8138 estimate D2E/DX2 ! ! D62 D(19,17,20,22) -55.2826 estimate D2E/DX2 ! ! D63 D(19,17,20,32) 65.8835 estimate D2E/DX2 ! ! D64 D(17,20,32,29) 84.4138 estimate D2E/DX2 ! ! D65 D(17,20,32,33) -37.322 estimate D2E/DX2 ! ! D66 D(17,20,32,34) -153.859 estimate D2E/DX2 ! ! D67 D(21,20,32,29) -37.7554 estimate D2E/DX2 ! ! D68 D(21,20,32,33) -159.4912 estimate D2E/DX2 ! ! D69 D(21,20,32,34) 83.9717 estimate D2E/DX2 ! ! D70 D(22,20,32,29) -154.5266 estimate D2E/DX2 ! ! D71 D(22,20,32,33) 83.7376 estimate D2E/DX2 ! ! D72 D(22,20,32,34) -32.7994 estimate D2E/DX2 ! ! D73 D(4,23,26,27) -177.8245 estimate D2E/DX2 ! ! D74 D(4,23,26,28) -61.9379 estimate D2E/DX2 ! ! D75 D(4,23,26,29) 60.4177 estimate D2E/DX2 ! ! D76 D(24,23,26,27) -55.6241 estimate D2E/DX2 ! ! D77 D(24,23,26,28) 60.2625 estimate D2E/DX2 ! ! D78 D(24,23,26,29) -177.3819 estimate D2E/DX2 ! ! D79 D(25,23,26,27) 61.2753 estimate D2E/DX2 ! ! D80 D(25,23,26,28) 177.1618 estimate D2E/DX2 ! ! D81 D(25,23,26,29) -60.4826 estimate D2E/DX2 ! ! D82 D(23,26,29,30) -16.173 estimate D2E/DX2 ! ! D83 D(23,26,29,31) 100.6207 estimate D2E/DX2 ! ! D84 D(23,26,29,32) -138.4 estimate D2E/DX2 ! ! D85 D(27,26,29,30) -137.2521 estimate D2E/DX2 ! ! D86 D(27,26,29,31) -20.4585 estimate D2E/DX2 ! ! D87 D(27,26,29,32) 100.5208 estimate D2E/DX2 ! ! D88 D(28,26,29,30) 105.3338 estimate D2E/DX2 ! ! D89 D(28,26,29,31) -137.8726 estimate D2E/DX2 ! ! D90 D(28,26,29,32) -16.8933 estimate D2E/DX2 ! ! D91 D(26,29,32,20) 73.8679 estimate D2E/DX2 ! ! D92 D(26,29,32,33) -164.0932 estimate D2E/DX2 ! ! D93 D(26,29,32,34) -47.8027 estimate D2E/DX2 ! ! D94 D(30,29,32,20) -49.2673 estimate D2E/DX2 ! ! D95 D(30,29,32,33) 72.7716 estimate D2E/DX2 ! ! D96 D(30,29,32,34) -170.9379 estimate D2E/DX2 ! ! D97 D(31,29,32,20) -164.9548 estimate D2E/DX2 ! ! D98 D(31,29,32,33) -42.9159 estimate D2E/DX2 ! ! D99 D(31,29,32,34) 73.3746 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 Wed May 5 13:44:19 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048105 -3.281572 -0.211934 2 6 0 1.216720 -2.926412 0.614432 3 6 0 2.308574 -2.159282 -0.268384 4 6 0 1.431643 -0.812315 -0.386496 5 6 0 0.259080 -1.023235 -1.221776 6 6 0 -0.417371 -2.283694 -1.142911 7 1 0 1.494970 -3.604335 1.399667 8 1 0 3.220932 -1.925391 0.247871 9 1 0 -0.170571 -0.218011 -1.787653 10 1 0 -1.351787 -2.424343 -1.653063 11 6 0 -0.896449 -4.256336 0.348531 12 1 0 -0.347504 -5.026779 0.954594 13 1 0 -1.438114 -4.803916 -0.469668 14 6 0 -1.931419 -3.566594 1.236377 15 1 0 -2.674291 -3.044364 0.576636 16 1 0 -2.488886 -4.365916 1.792525 17 6 0 -1.351133 -2.574809 2.232803 18 1 0 -0.241813 -2.722896 2.319506 19 1 0 -1.788370 -2.770208 3.247529 20 6 0 -1.639300 -1.136345 1.842195 21 1 0 -1.337668 -0.978649 0.770996 22 1 0 -2.747109 -0.964097 1.904281 23 6 0 1.682426 0.593502 0.079792 24 1 0 1.711918 1.308063 -0.786344 25 1 0 2.678905 0.648094 0.593432 26 6 0 0.586522 1.045126 1.046284 27 1 0 0.791252 2.108926 1.336187 28 1 0 -0.393524 1.033305 0.498884 29 6 0 0.488508 0.190177 2.297766 30 1 0 1.034346 -0.779959 2.149581 31 1 0 1.000500 0.724458 3.142247 32 6 0 -0.937360 -0.115786 2.717068 33 1 0 -0.926670 -0.485517 3.777082 34 1 0 -1.530516 0.837420 2.704854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474679 0.000000 3 C 2.524369 1.600000 0.000000 4 C 2.835820 2.348927 1.611608 0.000000 5 C 2.482816 2.812618 2.529820 1.455020 0.000000 6 C 1.441924 2.484269 2.865494 2.481123 1.432677 7 H 2.189715 1.074055 2.352131 3.315081 3.880910 8 H 3.481016 2.270083 1.074067 2.200662 3.427290 9 H 3.451972 3.876858 3.496123 2.209870 1.073872 10 H 2.184352 3.462779 3.922479 3.456921 2.178073 11 C 1.468492 2.510952 3.879483 4.221558 3.775454 12 H 2.136128 2.640841 4.095481 4.767137 4.597053 13 H 2.143084 3.427599 4.590455 4.916839 4.211851 14 C 2.469283 3.272220 4.714061 4.640038 4.160466 15 H 2.844214 3.892981 5.130923 4.771620 3.990478 16 H 3.410276 4.146274 5.668527 5.722478 5.273599 17 C 2.904156 3.055588 4.452197 4.208438 4.115129 18 H 2.608517 2.253000 3.676861 3.711229 3.959851 19 H 3.949939 3.998520 5.433215 5.235261 5.217150 20 C 3.415960 3.587282 4.592021 3.808247 3.606183 21 H 2.861812 3.216083 3.971056 3.006083 2.553964 22 H 4.202651 4.607204 5.631063 4.767878 4.337384 23 C 4.215721 3.590615 2.844487 1.502210 2.516710 24 H 4.915584 4.487559 3.556229 2.175876 2.781239 25 H 4.797082 3.862062 2.959938 2.156088 3.455991 26 C 4.537986 4.044349 3.868080 2.493426 3.086977 27 H 5.657421 5.104565 4.805675 3.451287 4.078825 28 H 4.395277 4.276166 4.252370 2.742525 2.759695 29 C 4.306459 3.616218 3.926541 3.016580 3.729904 30 H 3.578755 2.645223 3.061494 2.567212 3.467891 31 H 5.310919 4.445835 4.653968 3.872929 4.759079 32 C 4.424070 4.118344 4.860544 3.966035 4.215379 33 H 4.967933 4.533700 5.443720 4.796229 5.165629 34 H 5.288269 5.107210 5.706047 4.588295 4.699267 6 7 8 9 10 6 C 0.000000 7 H 3.444683 0.000000 8 H 3.911509 2.669163 0.000000 9 H 2.177992 4.939658 4.308223 0.000000 10 H 1.073858 4.337691 4.977174 2.506249 0.000000 11 C 2.518974 2.692374 4.732469 4.625824 2.751347 12 H 3.453827 2.369841 4.780355 5.538544 3.818525 13 H 2.801195 3.679183 5.523357 4.937031 2.658994 14 C 3.098255 3.430485 5.497036 4.843382 3.160629 15 H 2.937541 4.286453 6.009479 4.454969 2.665521 16 H 4.152542 4.074979 6.398760 5.949569 4.115189 17 C 3.514556 3.139163 5.026478 4.807524 3.888779 18 H 3.494574 2.153938 4.113184 4.811266 4.135515 19 H 4.625181 3.858845 5.899557 5.872311 4.932143 20 C 3.423504 4.013783 5.175550 4.021976 3.736098 21 H 2.492615 3.913219 4.685169 2.913309 2.822462 22 H 4.056402 5.022023 6.267798 4.563504 4.090714 23 C 3.765953 4.404434 2.956361 2.753088 4.616992 24 H 4.190672 5.381205 3.715098 2.622076 4.905950 25 H 4.604041 4.487189 2.652552 3.813032 5.543743 26 C 4.108700 4.750541 4.049883 3.193728 4.804241 27 H 5.186695 5.756787 4.833579 4.012245 5.837701 28 H 3.701154 5.087781 4.677732 2.616056 4.183834 29 C 4.333464 4.027141 4.017940 4.158323 5.082465 30 H 3.899898 2.958317 3.116035 4.155649 4.780976 31 H 5.424197 4.692497 4.508817 5.153985 6.200258 32 C 4.457538 4.452162 5.163622 4.570659 4.959761 33 H 5.262999 4.609063 5.633042 5.622234 5.781543 34 H 5.077966 5.530484 6.020477 4.811029 5.446327 11 12 13 14 15 11 C 0.000000 12 H 1.123493 0.000000 13 H 1.123697 1.807656 0.000000 14 C 1.528129 2.172632 2.164464 0.000000 15 H 2.163707 3.080058 2.391425 1.122426 0.000000 16 H 2.152437 2.392569 2.532486 1.122046 1.805342 17 C 2.566078 2.941640 3.504260 1.520932 2.171202 18 H 2.581614 2.679931 3.679847 2.177100 3.009632 19 H 3.377616 3.525019 4.251612 2.167816 2.827310 20 C 3.537966 4.194288 4.340077 2.521599 2.512644 21 H 3.334123 4.171509 4.022686 2.695659 2.468099 22 H 4.084622 4.813044 4.700352 2.807923 2.468897 23 C 5.499431 6.039325 6.258738 5.630627 5.697534 24 H 6.249324 6.884933 6.883261 6.413079 6.327730 25 H 6.074254 6.441566 6.914076 6.279495 6.503171 26 C 5.549014 6.144008 6.372484 5.257767 5.251418 27 H 6.658856 7.236067 7.484556 6.295588 6.256461 28 H 5.315622 6.077368 6.008528 4.905923 4.672828 29 C 5.048673 5.451573 6.025905 4.593029 4.840231 30 H 4.365426 4.623092 5.400533 4.170736 4.621219 31 H 6.017605 6.299179 7.039580 5.535487 5.855806 32 C 4.770303 5.250913 5.690747 3.884414 4.021808 33 H 5.096562 5.378190 6.078242 4.117977 4.454742 34 H 5.648066 6.233117 6.473855 4.659666 4.572283 16 17 18 19 20 16 H 0.000000 17 C 2.167116 0.000000 18 H 2.833118 1.122515 0.000000 19 H 2.270251 1.122063 1.804247 0.000000 20 C 3.339819 1.518155 2.167474 2.160253 0.000000 21 H 3.720537 2.164436 2.577048 3.089664 1.123973 22 H 3.413435 2.156633 3.089060 2.446534 1.122837 23 C 6.702919 4.886320 4.440440 5.778886 4.139118 24 H 7.516074 5.794327 5.450872 6.719855 4.910704 25 H 7.299601 5.414411 4.782624 6.219772 4.836375 26 C 6.268523 4.273904 4.062662 5.004234 3.216609 27 H 7.272629 5.227916 5.037921 5.840687 4.086002 28 H 5.934276 4.116063 4.176928 4.895646 2.839686 29 C 5.466088 3.321693 3.003304 3.853583 2.548484 30 H 5.039815 2.986456 2.330764 3.624128 2.714753 31 H 6.317394 4.152400 3.755595 4.472312 3.481561 32 C 4.617966 2.540180 2.727428 2.837528 1.516464 33 H 4.629954 2.632509 2.756705 2.498552 2.162223 34 H 5.368940 3.449393 3.805929 3.657316 2.156794 21 22 23 24 25 21 H 0.000000 22 H 1.808610 0.000000 23 C 3.474246 5.037425 0.000000 24 H 4.117565 5.681998 1.123236 0.000000 25 H 4.337128 5.810259 1.122398 1.809532 0.000000 26 C 2.806057 3.985753 1.529404 2.166606 2.177332 27 H 3.792738 4.720826 2.160840 2.448294 2.499789 28 H 2.239065 3.391772 2.163015 2.481973 3.097926 29 C 2.651810 3.457802 2.550984 3.501163 2.812878 30 H 2.750713 3.793874 2.567183 3.665870 2.676847 31 H 3.740379 4.292825 3.140192 4.034915 3.052758 32 C 2.166096 2.157648 3.784388 4.617350 4.262712 33 H 3.073865 2.655262 4.652055 5.568118 4.941748 34 H 2.659906 2.316566 4.156133 4.787833 4.713085 26 27 28 29 30 26 C 0.000000 27 H 1.121441 0.000000 28 H 1.122621 1.806027 0.000000 29 C 1.518799 2.167461 2.173666 0.000000 30 H 2.179161 3.011040 2.837523 1.122970 0.000000 31 H 2.160385 2.285255 3.004340 1.122827 1.802721 32 C 2.541938 3.137559 2.556659 1.517408 2.156569 33 H 3.477049 3.954790 3.652074 2.155844 2.565353 34 H 2.697377 2.980031 2.489462 2.158958 3.082654 31 32 33 34 31 H 0.000000 32 C 2.154551 0.000000 33 H 2.362422 1.122696 0.000000 34 H 2.571014 1.122757 1.806783 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9107842 0.7043835 0.4909727 Leave Link 202 at Wed May 5 13:44:19 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) ONIOM: Cut between C /H 11 and C 1 factor= 0.723886 0.723886 ONIOM: Cut between C /H 23 and C 4 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 Wed May 5 13:44:20 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 439.802384939 ECS= 5.344528027 EG= 0.623658138 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 445.770571104 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 521.7786003471 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 13:44:20 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 13:44:21 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 13:44:21 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/s0s1_CI_oniom_cas_631gd_am1.chk B after Tr= 0.017395 -0.011805 -0.050753 Rot= 0.999975 0.001242 -0.006439 0.002608 Ang= 0.81 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed May 5 13:44:21 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.503188812206531 DIIS: error= 3.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.503188812206531 IErMin= 1 ErrMin= 3.80D-02 ErrMax= 3.80D-02 EMaxC= 1.00D-01 BMatC= 5.03D-02 BMatP= 5.03D-02 IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-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=7.31D-03 MaxDP=1.07D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.253004723464528 Delta-E= -0.250184088742 Rises=F Damp=F DIIS: error= 1.98D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.253004723464528 IErMin= 2 ErrMin= 1.98D-02 ErrMax= 1.98D-02 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 5.03D-02 IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 Coeff-Com: -0.587D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.470D+00 0.147D+01 RMSDP=5.32D-03 MaxDP=7.61D-02 DE=-2.50D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.173080362650808 Delta-E= -0.079924360814 Rises=F Damp=F DIIS: error= 6.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.173080362650808 IErMin= 3 ErrMin= 6.61D-03 ErrMax= 6.61D-03 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 1.13D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.61D-02 Coeff-Com: 0.321D+00-0.116D+01 0.184D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.300D+00-0.109D+01 0.179D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.70D-03 MaxDP=3.84D-02 DE=-7.99D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.160822866512945 Delta-E= -0.012257496138 Rises=F Damp=F DIIS: error= 8.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.160822866512945 IErMin= 4 ErrMin= 8.14D-04 ErrMax= 8.14D-04 EMaxC= 1.00D-01 BMatC= 5.18D-05 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.14D-03 Coeff-Com: -0.577D-01 0.217D+00-0.513D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.572D-01 0.215D+00-0.509D+00 0.135D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.22D-04 MaxDP=7.24D-03 DE=-1.23D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.160357488422051 Delta-E= -0.000465378091 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.160357488422051 IErMin= 5 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 6.71D-06 BMatP= 5.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.283D-02-0.106D-01 0.101D+00-0.726D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.282D-02-0.106D-01 0.101D+00-0.724D+00 0.163D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=2.77D-03 DE=-4.65D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.160286260802764 Delta-E= -0.000071227619 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.160286260802764 IErMin= 6 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 9.45D-07 BMatP= 6.71D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.195D-02-0.811D-02-0.195D-01 0.292D+00-0.995D+00 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.194D-02-0.810D-02-0.194D-01 0.292D+00-0.994D+00 0.173D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.39D-03 DE=-7.12D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.160273794827504 Delta-E= -0.000012465975 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.160273794827504 IErMin= 7 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 9.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.665D-02-0.601D-02-0.478D-01 0.224D+00-0.660D+00 Coeff-Com: 0.148D+01 Coeff: -0.163D-02 0.665D-02-0.601D-02-0.478D-01 0.224D+00-0.660D+00 Coeff: 0.148D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=5.53D-04 DE=-1.25D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.160272215835903 Delta-E= -0.000001578992 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.160272215835903 IErMin= 8 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.174D-02 0.515D-02-0.189D-01 0.517D-01-0.459D-01 Coeff-Com: -0.398D+00 0.141D+01 Coeff: 0.427D-03-0.174D-02 0.515D-02-0.189D-01 0.517D-01-0.459D-01 Coeff: -0.398D+00 0.141D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.69D-04 DE=-1.58D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.160271887056524 Delta-E= -0.000000328779 Rises=F Damp=F DIIS: error= 9.90D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.160271887056524 IErMin= 9 ErrMin= 9.90D-06 ErrMax= 9.90D-06 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-05 0.698D-04-0.112D-02 0.730D-02-0.254D-01 0.473D-01 Coeff-Com: 0.609D-01-0.700D+00 0.161D+01 Coeff: 0.598D-05 0.698D-04-0.112D-02 0.730D-02-0.254D-01 0.473D-01 Coeff: 0.609D-01-0.700D+00 0.161D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=1.49D-04 DE=-3.29D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.160271778733659 Delta-E= -0.000000108323 Rises=F Damp=F DIIS: error= 6.03D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.160271778733659 IErMin=10 ErrMin= 6.03D-06 ErrMax= 6.03D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 6.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-04-0.138D-03 0.731D-03-0.468D-02 0.150D-01-0.313D-01 Coeff-Com: 0.362D-01 0.164D+00-0.110D+01 0.192D+01 Coeff: 0.424D-04-0.138D-03 0.731D-03-0.468D-02 0.150D-01-0.313D-01 Coeff: 0.362D-01 0.164D+00-0.110D+01 0.192D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.13D-04 DE=-1.08D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.160271729903570 Delta-E= -0.000000048830 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.160271729903570 IErMin=11 ErrMin= 2.86D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-04-0.173D-03 0.321D-03-0.895D-03 0.311D-02-0.882D-02 Coeff-Com: 0.178D-01 0.144D-01 0.134D-01-0.644D+00 0.160D+01 Coeff: 0.583D-04-0.173D-03 0.321D-03-0.895D-03 0.311D-02-0.882D-02 Coeff: 0.178D-01 0.144D-01 0.134D-01-0.644D+00 0.160D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=6.17D-05 DE=-4.88D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.160271717199976 Delta-E= -0.000000012704 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.160271717199976 IErMin=12 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 6.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.332D-04 0.526D-04-0.174D-03 0.553D-03-0.118D-02 Coeff-Com: 0.319D-03 0.367D-02 0.927D-02-0.619D-02-0.400D+00 0.139D+01 Coeff: 0.106D-04-0.332D-04 0.526D-04-0.174D-03 0.553D-03-0.118D-02 Coeff: 0.319D-03 0.367D-02 0.927D-02-0.619D-02-0.400D+00 0.139D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.36D-05 DE=-1.27D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.160271715383942 Delta-E= -0.000000001816 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.160271715383942 IErMin=13 ErrMin= 3.46D-07 ErrMax= 3.46D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-06 0.934D-06-0.728D-05 0.162D-04 0.308D-04-0.335D-03 Coeff-Com: 0.148D-02-0.457D-02 0.112D-01-0.329D-02-0.187D-01-0.281D+00 Coeff-Com: 0.130D+01 Coeff: 0.638D-06 0.934D-06-0.728D-05 0.162D-04 0.308D-04-0.335D-03 Coeff: 0.148D-02-0.457D-02 0.112D-01-0.329D-02-0.187D-01-0.281D+00 Coeff: 0.130D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=7.14D-06 DE=-1.82D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.160271715208864 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.160271715208864 IErMin=14 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 1.79D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-06-0.297D-05 0.471D-05-0.106D-04 0.900D-05-0.322D-04 Coeff-Com: 0.313D-03-0.191D-02 0.303D-02 0.356D-02-0.227D-02 0.202D-01 Coeff-Com: -0.336D+00 0.131D+01 Coeff: 0.873D-06-0.297D-05 0.471D-05-0.106D-04 0.900D-05-0.322D-04 Coeff: 0.313D-03-0.191D-02 0.303D-02 0.356D-02-0.227D-02 0.202D-01 Coeff: -0.336D+00 0.131D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=9.72D-08 MaxDP=1.16D-06 DE=-1.75D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.160271715195222 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.160271715195222 IErMin=15 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 1.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-08 0.700D-07 0.107D-05-0.115D-04 0.373D-04-0.648D-04 Coeff-Com: -0.471D-05 0.516D-03-0.133D-02 0.613D-03-0.989D-05-0.238D-02 Coeff-Com: 0.751D-01-0.519D+00 0.145D+01 Coeff: -0.104D-08 0.700D-07 0.107D-05-0.115D-04 0.373D-04-0.648D-04 Coeff: -0.471D-05 0.516D-03-0.133D-02 0.613D-03-0.989D-05-0.238D-02 Coeff: 0.751D-01-0.519D+00 0.145D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=3.98D-07 DE=-1.36D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.160271715194995 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.160271715194995 IErMin=16 ErrMin= 1.46D-08 ErrMax= 1.46D-08 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 1.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.953D-07-0.333D-06 0.649D-06-0.115D-05 0.246D-05-0.109D-04 Coeff-Com: 0.102D-03-0.410D-03 0.675D-03-0.146D-03-0.336D-03 0.734D-03 Coeff-Com: -0.313D-01 0.210D+00-0.825D+00 0.165D+01 Coeff: 0.953D-07-0.333D-06 0.649D-06-0.115D-05 0.246D-05-0.109D-04 Coeff: 0.102D-03-0.410D-03 0.675D-03-0.146D-03-0.336D-03 0.734D-03 Coeff: -0.313D-01 0.210D+00-0.825D+00 0.165D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=2.10D-07 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.160271715194313 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.55D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.160271715194313 IErMin=17 ErrMin= 3.55D-09 ErrMax= 3.55D-09 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 2.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.64D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.66D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.129D-06-0.118D-05 0.271D-05-0.833D-06-0.382D-04 0.187D-03 Coeff-Com: -0.355D-03 0.181D-03 0.788D-04-0.266D-03 0.123D-01-0.812D-01 Coeff-Com: 0.341D+00-0.857D+00 0.159D+01 Coeff: 0.129D-06-0.118D-05 0.271D-05-0.833D-06-0.382D-04 0.187D-03 Coeff: -0.355D-03 0.181D-03 0.788D-04-0.266D-03 0.123D-01-0.812D-01 Coeff: 0.341D+00-0.857D+00 0.159D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=4.74D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=3.23D-09 MaxDP=4.74D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.160271715194 A.U. after 18 cycles Convg = 0.3230D-08 -V/T = 1.0031 KE=-5.198055355657D+01 PE=-9.404343784563D+02 EE= 4.707966033810D+02 Leave Link 502 at Wed May 5 13:44:22 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.44084 -1.34793 -1.32836 -1.18079 -1.14980 Alpha occ. eigenvalues -- -1.09900 -0.98311 -0.96715 -0.84662 -0.83970 Alpha occ. eigenvalues -- -0.80499 -0.75183 -0.73844 -0.62726 -0.61187 Alpha occ. eigenvalues -- -0.59208 -0.57786 -0.56666 -0.55450 -0.52615 Alpha occ. eigenvalues -- -0.52064 -0.51946 -0.50010 -0.49697 -0.48420 Alpha occ. eigenvalues -- -0.46888 -0.46271 -0.45052 -0.44045 -0.42876 Alpha occ. eigenvalues -- -0.42550 -0.42115 -0.41831 -0.40858 -0.40459 Alpha occ. eigenvalues -- -0.39911 -0.32269 -0.30330 Alpha virt. eigenvalues -- -0.02511 0.01048 0.07255 0.12179 0.13286 Alpha virt. eigenvalues -- 0.13560 0.14057 0.14076 0.14443 0.14686 Alpha virt. eigenvalues -- 0.15188 0.15361 0.15424 0.15655 0.15965 Alpha virt. eigenvalues -- 0.16197 0.16449 0.16667 0.17030 0.17114 Alpha virt. eigenvalues -- 0.17287 0.17404 0.17656 0.17979 0.17995 Alpha virt. eigenvalues -- 0.18240 0.18486 0.18792 0.18956 0.18979 Alpha virt. eigenvalues -- 0.19293 0.19483 0.19681 0.19821 0.19926 Alpha virt. eigenvalues -- 0.20281 0.20876 0.22085 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.44084 -1.34793 -1.32836 -1.18079 -1.14980 1 1 C 1S 0.33624 -0.31318 -0.10965 -0.01415 -0.32605 2 1PX -0.01940 0.03889 -0.05276 -0.07786 0.01397 3 1PY 0.03671 0.00517 -0.07287 -0.12052 0.02959 4 1PZ 0.02380 -0.02815 0.04202 0.06833 -0.02094 5 2 C 1S 0.23569 -0.15985 -0.14852 -0.10525 -0.16528 6 1PX -0.05024 0.05849 -0.01340 -0.01829 0.06986 7 1PY 0.01026 0.02918 -0.03734 -0.03575 0.05820 8 1PZ -0.05085 0.03505 0.05918 0.04128 0.02782 9 3 C 1S 0.16355 -0.02646 -0.20633 -0.12019 0.07396 10 1PX -0.06205 0.02231 0.06248 0.04242 0.00065 11 1PY 0.01850 0.03391 -0.04001 0.00926 0.07777 12 1PZ 0.01818 -0.00655 -0.01305 -0.00808 -0.01686 13 4 C 1S 0.26158 0.12218 -0.34530 -0.00774 0.31029 14 1PX -0.03734 0.00634 0.03513 0.04976 -0.01579 15 1PY -0.00839 0.09162 0.00886 0.14135 0.04830 16 1PZ -0.00025 0.03171 0.02154 0.05959 -0.03461 17 5 C 1S 0.24786 -0.01510 -0.31048 -0.22832 0.20653 18 1PX 0.01904 0.03352 -0.04482 0.02829 0.06946 19 1PY -0.04325 0.06371 0.03309 0.08707 0.05398 20 1PZ 0.05169 0.01153 -0.05054 -0.00558 0.03273 21 6 C 1S 0.27306 -0.18305 -0.21748 -0.23830 -0.09534 22 1PX 0.04543 -0.01390 -0.06458 -0.05381 0.00953 23 1PY -0.00220 0.04925 -0.04873 -0.06747 0.11205 24 1PZ 0.06087 -0.04764 -0.01477 0.00062 -0.04957 25 7 H 1S 0.07502 -0.05673 -0.02985 -0.01843 -0.06502 26 8 H 1S 0.05073 0.00113 -0.06776 -0.03068 0.03494 27 9 H 1S 0.07303 0.00851 -0.09523 -0.06314 0.08135 28 10 H 1S 0.08290 -0.06268 -0.05507 -0.06762 -0.03740 29 11 C 1S 0.26530 -0.30494 0.11260 0.32416 -0.20244 30 1PX 0.01266 -0.01309 -0.04511 -0.04839 -0.08509 31 1PY 0.07117 -0.06415 0.01399 0.01730 -0.02551 32 1PZ 0.00800 -0.00245 0.04681 0.04473 0.06845 33 12 H 1S 0.08611 -0.10055 0.03914 0.11655 -0.07164 34 13 H 1S 0.08136 -0.09842 0.03321 0.11346 -0.07518 35 14 C 1S 0.24916 -0.22306 0.26583 0.30272 0.18552 36 1PX 0.05613 -0.05367 0.03071 0.04682 -0.02250 37 1PY 0.02216 0.01526 0.04233 -0.05398 0.08116 38 1PZ -0.00788 0.03182 0.03451 -0.03846 0.09691 39 15 H 1S 0.08986 -0.07445 0.09352 0.09395 0.07040 40 16 H 1S 0.07450 -0.07075 0.08845 0.11332 0.07158 41 17 C 1S 0.25257 -0.07322 0.35170 0.00025 0.35542 42 1PX -0.00601 0.00713 -0.02968 -0.01353 -0.05228 43 1PY 0.01214 0.06597 0.03608 -0.12818 0.01360 44 1PZ -0.04782 0.04026 -0.04005 -0.04319 -0.02610 45 18 H 1S 0.10677 -0.03304 0.11355 -0.00177 0.09217 46 19 H 1S 0.07815 -0.01726 0.12075 -0.00640 0.13232 47 20 C 1S 0.24109 0.11331 0.34904 -0.27745 0.19668 48 1PX 0.03443 0.03608 0.02986 -0.03234 -0.03043 49 1PY -0.02129 0.06742 -0.03535 -0.05635 -0.12295 50 1PZ 0.01537 0.03084 0.04735 -0.04839 -0.00145 51 21 H 1S 0.10835 0.03770 0.09978 -0.09438 0.06085 52 22 H 1S 0.07660 0.03197 0.11926 -0.09479 0.08098 53 23 C 1S 0.20322 0.29865 -0.22395 0.34609 0.19803 54 1PX -0.03922 -0.05801 0.02268 -0.04030 0.01072 55 1PY -0.03484 -0.00454 0.05476 0.02935 -0.07326 56 1PZ 0.01257 0.04790 0.02085 0.04695 -0.07148 57 24 H 1S 0.06404 0.09476 -0.07750 0.12145 0.08024 58 25 H 1S 0.06548 0.10063 -0.07137 0.12421 0.06170 59 26 C 1S 0.20891 0.38536 -0.06452 0.29971 -0.15221 60 1PX 0.01261 0.02480 -0.04452 0.07786 0.04479 61 1PY -0.04378 -0.05935 0.00739 -0.00743 0.01389 62 1PZ 0.00380 0.02336 0.05885 -0.05577 -0.11725 63 27 H 1S 0.06313 0.12626 -0.01836 0.11068 -0.06259 64 28 H 1S 0.08192 0.13510 -0.01803 0.08436 -0.04509 65 29 C 1S 0.21360 0.37203 0.11161 -0.00408 -0.34271 66 1PX -0.02989 -0.03695 -0.06597 0.09053 0.03850 67 1PY -0.00080 0.02796 -0.02370 0.06236 -0.03123 68 1PZ -0.03144 -0.05337 0.03307 -0.08130 -0.00401 69 30 H 1S 0.09044 0.12522 0.02918 -0.00295 -0.09893 70 31 H 1S 0.06497 0.12206 0.03510 0.00315 -0.13085 71 32 C 1S 0.21045 0.27702 0.27264 -0.29799 -0.17939 72 1PX 0.01814 0.05725 -0.01254 0.03408 -0.10258 73 1PY -0.02486 0.01163 -0.05221 0.05098 -0.07524 74 1PZ -0.03921 -0.04147 -0.03561 0.02390 0.00127 75 33 H 1S 0.06938 0.08594 0.09858 -0.11028 -0.05348 76 34 H 1S 0.06811 0.09827 0.08669 -0.09977 -0.07366 6 7 8 9 10 O O O O O Eigenvalues -- -1.09900 -0.98311 -0.96715 -0.84662 -0.83970 1 1 C 1S 0.02059 -0.26738 0.10038 -0.07845 -0.13487 2 1PX 0.16694 -0.04616 -0.09689 -0.14039 0.04885 3 1PY -0.04111 -0.06645 -0.13138 0.08515 -0.10362 4 1PZ 0.13464 0.01680 0.03160 -0.20081 0.11153 5 2 C 1S 0.46838 -0.14998 -0.14075 -0.21645 0.09695 6 1PX 0.08123 0.10225 -0.04700 0.15910 0.05143 7 1PY 0.01863 0.06986 -0.03239 0.13966 -0.02144 8 1PZ -0.03824 0.01228 0.00714 -0.07365 0.02200 9 3 C 1S 0.45771 0.20081 -0.10085 0.40796 0.04645 10 1PX -0.05374 0.00054 0.02089 0.08754 -0.02029 11 1PY -0.01264 0.08749 0.05578 0.05873 -0.04763 12 1PZ 0.09948 -0.00948 -0.03565 0.04209 0.01240 13 4 C 1S 0.11480 0.24818 0.17844 -0.08099 -0.05539 14 1PX 0.14194 -0.01855 0.03231 0.19716 -0.13929 15 1PY -0.08710 -0.10132 0.13764 -0.12473 -0.11525 16 1PZ 0.07880 -0.06743 0.00195 0.09908 -0.08734 17 5 C 1S -0.33905 0.20491 -0.06031 -0.25241 0.24208 18 1PX 0.10625 0.08696 0.07377 -0.08651 0.00842 19 1PY 0.06661 0.04785 0.08532 -0.15069 0.07403 20 1PZ 0.02712 0.02164 0.02543 -0.02369 -0.00935 21 6 C 1S -0.40542 -0.14991 -0.12864 0.28061 -0.19697 22 1PX 0.01150 0.01283 -0.02418 -0.08904 0.03792 23 1PY -0.08050 0.11060 -0.06731 -0.09807 0.15538 24 1PZ 0.02953 -0.05643 0.02245 -0.01766 -0.04280 25 7 H 1S 0.18422 -0.06482 -0.05313 -0.15447 0.06649 26 8 H 1S 0.18839 0.09010 -0.03444 0.24113 0.00432 27 9 H 1S -0.14036 0.07679 -0.01360 -0.14356 0.13899 28 10 H 1S -0.17047 -0.05852 -0.04239 0.17841 -0.10173 29 11 C 1S -0.05358 0.19201 0.31298 -0.01108 0.18044 30 1PX 0.04640 -0.13314 0.05342 -0.13532 -0.01185 31 1PY -0.01221 -0.05004 -0.02531 0.00702 -0.08129 32 1PZ 0.02344 0.07922 -0.06942 -0.03380 0.02609 33 12 H 1S 0.00521 0.07848 0.12220 -0.05942 0.10957 34 13 H 1S -0.03821 0.08968 0.13966 0.04632 0.08608 35 14 C 1S -0.05492 0.27818 -0.17984 0.13676 -0.03860 36 1PX 0.00375 -0.00355 0.03808 -0.07684 0.01019 37 1PY 0.01260 -0.10600 -0.09057 -0.02761 -0.06603 38 1PZ 0.02883 -0.05564 -0.13155 -0.07827 -0.08566 39 15 H 1S -0.03212 0.09456 -0.06270 0.11235 -0.00465 40 16 H 1S -0.01939 0.13398 -0.08063 0.06587 -0.01639 41 17 C 1S 0.04717 -0.15999 -0.27104 -0.17307 -0.16619 42 1PX 0.01634 -0.01325 0.02385 -0.08071 -0.01787 43 1PY 0.01446 -0.12412 0.11258 0.03085 0.09444 44 1PZ 0.01140 -0.02554 0.01540 -0.05696 -0.04197 45 18 H 1S 0.04434 -0.06659 -0.10331 -0.14508 -0.08498 46 19 H 1S 0.01859 -0.05888 -0.11201 -0.08390 -0.09590 47 20 C 1S 0.03184 -0.24169 0.21651 0.13623 0.25185 48 1PX 0.00401 0.02531 0.00651 -0.05161 -0.05573 49 1PY -0.00957 0.07731 0.15504 0.06967 0.06372 50 1PZ 0.01860 0.01188 0.04683 -0.03638 -0.07034 51 21 H 1S -0.01496 -0.09103 0.06323 0.07355 0.14334 52 22 H 1S 0.00984 -0.09848 0.09394 0.09042 0.13575 53 23 C 1S 0.01771 -0.22789 0.25631 0.01301 -0.26382 54 1PX 0.03756 0.02675 0.05192 0.03102 -0.15371 55 1PY -0.03858 -0.11349 -0.06907 0.05403 0.07612 56 1PZ 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0.07483 0.11131 -0.02042 -0.10221 76 34 H 1S 0.00048 0.07235 0.11762 0.02814 -0.01644 11 12 13 14 15 O O O O O Eigenvalues -- -0.80499 -0.75183 -0.73844 -0.62726 -0.61187 1 1 C 1S -0.07755 -0.11349 0.25526 0.19507 0.12383 2 1PX 0.16457 -0.06754 -0.01426 0.05525 -0.17648 3 1PY 0.10436 -0.10437 0.07798 -0.04753 -0.13741 4 1PZ 0.04879 -0.01163 -0.06025 0.02853 0.08634 5 2 C 1S 0.29441 -0.07034 -0.17540 -0.14104 -0.05436 6 1PX 0.01235 0.10537 -0.15406 -0.08981 0.01136 7 1PY -0.06475 0.00975 0.05314 0.02507 -0.07708 8 1PZ 0.03111 0.03624 -0.14220 -0.21841 0.08718 9 3 C 1S -0.11727 0.18849 -0.04759 0.15599 0.12166 10 1PX -0.03975 0.09095 -0.08151 0.07293 0.24732 11 1PY -0.13647 -0.00737 0.10956 -0.03745 -0.00794 12 1PZ 0.04552 0.02928 -0.10026 -0.05614 0.04801 13 4 C 1S -0.19424 -0.12760 0.25121 -0.21766 -0.06409 14 1PX -0.04863 0.04527 -0.05603 -0.01158 0.04363 15 1PY 0.07030 -0.05989 -0.08003 -0.13329 0.16408 16 1PZ -0.00065 -0.01648 -0.06077 -0.14675 -0.03105 17 5 C 1S 0.06264 0.07492 -0.11200 0.18936 0.06433 18 1PX -0.09609 -0.09175 0.23658 -0.00887 -0.09159 19 1PY -0.01800 -0.02738 0.02805 0.04692 0.29802 20 1PZ -0.05277 -0.09064 0.15257 -0.10930 -0.13915 21 6 C 1S 0.04133 0.06721 -0.10450 -0.18054 -0.07623 22 1PX 0.01567 -0.04249 0.11043 0.21594 -0.19267 23 1PY 0.08975 0.07945 -0.20253 0.04150 -0.07758 24 1PZ -0.03610 -0.10539 0.17310 0.08567 -0.01517 25 7 H 1S 0.16543 0.00531 -0.19370 -0.21724 0.04460 26 8 H 1S -0.07576 0.14266 -0.08538 0.10526 0.22974 27 9 H 1S 0.05929 0.07381 -0.14139 0.16234 0.26564 28 10 H 1S 0.01506 0.07214 -0.14042 -0.25102 0.08683 29 11 C 1S -0.19687 0.17139 -0.13385 -0.01032 -0.08538 30 1PX -0.11651 0.06653 0.04335 0.09347 0.12224 31 1PY 0.02812 -0.10885 0.12843 0.06572 0.30220 32 1PZ 0.12366 -0.01523 -0.03776 -0.05974 -0.08321 33 12 H 1S -0.08125 0.13428 -0.11602 -0.03550 -0.17473 34 13 H 1S -0.10678 0.09228 -0.09298 -0.03196 -0.14106 35 14 C 1S 0.32009 -0.21079 0.06733 0.01723 0.03481 36 1PX -0.11568 0.14404 -0.02585 -0.05787 0.05367 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-0.05757 76 34 H 1S 0.18351 0.11401 0.13171 0.00592 0.03262 16 17 18 19 20 O O O O O Eigenvalues -- -0.59208 -0.57786 -0.56666 -0.55450 -0.52615 1 1 C 1S 0.00077 -0.01302 -0.15416 0.01886 0.00379 2 1PX 0.04117 0.05499 -0.10499 -0.10629 0.01429 3 1PY 0.14865 -0.04036 0.05090 -0.04292 -0.01533 4 1PZ 0.07393 0.16651 0.02738 0.14745 0.10279 5 2 C 1S -0.09491 -0.04685 0.07819 -0.01683 -0.05656 6 1PX -0.10935 -0.14559 0.06834 -0.06181 -0.08030 7 1PY 0.12403 -0.06237 0.02160 0.00585 -0.03782 8 1PZ -0.11351 0.03479 0.15210 0.09267 0.01659 9 3 C 1S 0.06205 -0.03617 -0.07064 -0.02900 0.03584 10 1PX 0.00038 0.02453 -0.13839 0.04279 0.09626 11 1PY 0.01183 0.15514 0.05115 0.09391 0.05539 12 1PZ -0.01521 -0.06197 -0.03075 0.03322 -0.02058 13 4 C 1S -0.13192 0.08053 0.10926 0.03440 0.04729 14 1PX -0.02099 0.17840 -0.02158 0.00574 -0.02837 15 1PY -0.12853 -0.02281 -0.12173 -0.04092 0.01483 16 1PZ 0.02260 0.05604 -0.09727 0.14128 -0.01831 17 5 C 1S 0.02960 -0.01993 -0.05038 0.06043 -0.07145 18 1PX 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-0.15455 -0.05563 19 1PY -0.20228 -0.05154 -0.28782 -0.12239 -0.16401 20 1PZ 0.08500 -0.15916 0.15940 0.02917 -0.03578 21 6 C 1S 0.00585 -0.00123 0.03033 0.03825 -0.00255 22 1PX 0.08324 -0.08976 0.17243 0.25890 -0.00924 23 1PY 0.21468 0.11752 0.10320 0.10391 0.18452 24 1PZ -0.01558 -0.20682 0.02744 0.20274 -0.06158 25 7 H 1S -0.09710 -0.07263 0.30155 0.08091 -0.04680 26 8 H 1S -0.04340 -0.07849 0.15987 0.26161 -0.07548 27 9 H 1S -0.12219 0.04573 -0.26136 -0.03428 -0.07372 28 10 H 1S -0.06725 0.13034 -0.12854 -0.25452 0.00993 29 11 C 1S 0.06738 -0.03307 -0.02228 -0.00145 0.05008 30 1PX 0.10701 0.14302 0.21022 -0.15954 -0.12652 31 1PY -0.12591 -0.07603 0.04656 -0.05178 0.26941 32 1PZ -0.07102 -0.01424 -0.14186 0.08903 0.05027 33 12 H 1S 0.10805 0.07043 -0.00300 0.00890 -0.16175 34 13 H 1S 0.08323 -0.02979 -0.03262 0.02410 -0.06335 35 14 C 1S -0.04101 0.02698 0.01462 -0.01322 -0.00016 36 1PX 0.00228 -0.24157 -0.16657 -0.02770 0.12467 37 1PY 0.31740 0.01253 0.11098 -0.15866 0.01143 38 1PZ 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0.01933 26 27 28 29 30 O O O O O Eigenvalues -- -0.46888 -0.46271 -0.45052 -0.44045 -0.42876 1 1 C 1S 0.02154 -0.01849 -0.01145 -0.00669 0.03334 2 1PX -0.07729 -0.20512 -0.11856 -0.04492 -0.15105 3 1PY -0.02390 0.09469 -0.04937 -0.09847 -0.21983 4 1PZ 0.10362 -0.13529 0.21003 -0.03484 -0.02294 5 2 C 1S 0.01711 0.03892 0.02402 0.02298 -0.01716 6 1PX -0.08699 0.21250 0.03982 0.17367 0.18050 7 1PY 0.07563 0.09024 0.09712 0.09402 0.00163 8 1PZ 0.07494 0.10599 -0.06850 -0.09816 0.00635 9 3 C 1S -0.04519 -0.04602 0.01605 -0.00929 0.04335 10 1PX -0.07848 -0.13730 0.00268 -0.09459 -0.17485 11 1PY 0.16852 -0.04315 -0.13432 -0.16229 -0.04017 12 1PZ 0.02792 0.07612 0.11889 0.12259 -0.03869 13 4 C 1S 0.04386 -0.00868 -0.00139 0.02625 -0.02288 14 1PX 0.11527 0.02856 -0.21952 0.05438 0.07107 15 1PY -0.09860 -0.02002 0.04390 0.23210 -0.07890 16 1PZ 0.18652 0.04425 0.08213 0.16342 -0.00556 17 5 C 1S -0.00095 0.03386 0.00417 -0.01059 0.01078 18 1PX -0.19753 -0.02675 -0.03853 -0.17389 -0.03667 19 1PY 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O O O O O Eigenvalues -- -0.42550 -0.42115 -0.41831 -0.40858 -0.40459 1 1 C 1S -0.02806 -0.01380 0.01042 -0.00731 0.03613 2 1PX -0.15081 0.19799 0.05861 -0.06323 -0.07564 3 1PY 0.08248 -0.06179 -0.14795 0.01550 -0.17504 4 1PZ 0.09453 0.10561 -0.13540 -0.11984 0.00290 5 2 C 1S 0.00873 0.01285 -0.04790 -0.03144 -0.01921 6 1PX 0.04069 -0.10353 0.16922 0.11615 0.12819 7 1PY 0.21144 -0.07580 -0.07022 0.02576 0.10020 8 1PZ 0.01736 -0.19395 -0.12826 0.03599 -0.08256 9 3 C 1S -0.02609 0.01689 0.03490 0.02871 0.00925 10 1PX -0.02434 0.18147 -0.01008 -0.11540 -0.05399 11 1PY -0.07360 -0.20038 -0.21478 0.01894 -0.16109 12 1PZ 0.16524 -0.00071 -0.01125 -0.03248 0.10658 13 4 C 1S -0.03103 -0.03276 -0.03249 0.00615 0.00135 14 1PX -0.17583 -0.21295 -0.10038 0.13331 -0.07259 15 1PY -0.01476 0.14376 0.08474 -0.00277 0.11647 16 1PZ 0.07125 -0.13622 -0.06995 0.02667 0.06299 17 5 C 1S 0.00230 0.01217 0.02957 -0.01711 0.02015 18 1PX -0.07126 0.15606 0.14425 -0.06328 -0.02059 19 1PY 0.11333 -0.05264 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1S -0.10734 0.06580 -0.05419 -0.03518 -0.00758 64 28 H 1S -0.11945 0.03849 -0.11597 0.04516 0.00597 65 29 C 1S 0.06850 -0.22397 0.05899 0.04532 -0.01168 66 1PX 0.16587 -0.02743 0.03254 -0.01696 -0.01079 67 1PY -0.11897 0.15624 -0.08877 -0.09920 0.00384 68 1PZ 0.04330 -0.02616 0.16282 0.00982 -0.00976 69 30 H 1S -0.17491 0.25146 -0.10103 -0.09387 0.01823 70 31 H 1S -0.07493 0.10029 -0.10141 0.00665 0.01343 71 32 C 1S 0.12330 -0.10680 -0.11859 0.00118 -0.00412 72 1PX -0.05846 0.28006 -0.07960 -0.08716 0.00883 73 1PY 0.08067 -0.12382 0.09514 0.06925 0.00574 74 1PZ -0.10040 -0.12002 -0.21170 0.02850 0.01006 75 33 H 1S 0.01160 0.11248 0.23338 -0.00403 -0.00158 76 34 H 1S -0.14422 0.24442 -0.01718 -0.07418 0.00217 76 V Eigenvalues -- 0.22085 1 1 C 1S -0.12378 2 1PX -0.19117 3 1PY -0.35309 4 1PZ 0.13372 5 2 C 1S 0.06942 6 1PX -0.08893 7 1PY 0.10824 8 1PZ -0.24994 9 3 C 1S -0.04708 10 1PX 0.21703 11 1PY -0.00996 12 1PZ 0.01759 13 4 C 1S 0.09142 14 1PX -0.12340 15 1PY -0.21799 16 1PZ -0.11087 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17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.925976 0.000000 0.000000 0.000000 32 C 0.000000 4.151777 0.000000 0.000000 33 H 0.000000 0.000000 0.922348 0.000000 34 H 0.000000 0.000000 0.000000 0.925118 Mulliken atomic charges: 1 1 C -0.136411 2 C -0.081336 3 C -0.095570 4 C -0.033352 5 C -0.204825 6 C -0.049100 7 H 0.118681 8 H 0.088056 9 H 0.132832 10 H 0.127694 11 C -0.121849 12 H 0.083014 13 H 0.088999 14 C -0.157243 15 H 0.078734 16 H 0.075962 17 C -0.156228 18 H 0.087699 19 H 0.073551 20 C -0.162048 21 H 0.092267 22 H 0.072844 23 C -0.131505 24 H 0.093117 25 H 0.087404 26 C -0.145386 27 H 0.080745 28 H 0.086603 29 C -0.159561 30 H 0.091432 31 H 0.074024 32 C -0.151777 33 H 0.077652 34 H 0.074882 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.136411 2 C 0.037344 3 C -0.007514 4 C -0.033352 5 C -0.071992 6 C 0.078594 11 C 0.050163 14 C -0.002548 17 C 0.005023 20 C 0.003062 23 C 0.049017 26 C 0.021962 29 C 0.005894 32 C 0.000757 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7031 Y= 1.0291 Z= 1.0766 Tot= 1.6469 N-N= 5.217786003471D+02 E-N=-9.404343784438D+02 KE=-5.198055355657D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.440841 -1.392757 2 O -1.347927 -1.300977 3 O -1.328361 -1.282686 4 O -1.180788 -1.139083 5 O -1.149798 -1.110058 6 O -1.099002 -1.065045 7 O -0.983108 -0.955710 8 O -0.967154 -0.942605 9 O -0.846618 -0.842131 10 O -0.839704 -0.838265 11 O -0.804988 -0.803976 12 O -0.751827 -0.774439 13 O -0.738439 -0.743614 14 O -0.627260 -0.652879 15 O -0.611867 -0.627598 16 O -0.592084 -0.616445 17 O -0.577859 -0.590372 18 O -0.566660 -0.594847 19 O -0.554504 -0.574272 20 O -0.526153 -0.559092 21 O -0.520644 -0.533288 22 O -0.519464 -0.529267 23 O -0.500104 -0.517776 24 O -0.496965 -0.506077 25 O -0.484205 -0.518454 26 O -0.468879 -0.498666 27 O -0.462708 -0.497749 28 O -0.450518 -0.489802 29 O -0.440451 -0.454799 30 O -0.428765 -0.475421 31 O -0.425497 -0.462358 32 O -0.421150 -0.460551 33 O -0.418311 -0.472990 34 O -0.408579 -0.469151 35 O -0.404586 -0.462619 36 O -0.399106 -0.456238 37 O -0.322685 -0.400713 38 O -0.303303 -0.377507 39 V -0.025114 -0.330624 40 V 0.010483 -0.303709 41 V 0.072551 -0.269750 42 V 0.121786 -0.268551 43 V 0.132863 -0.272890 44 V 0.135595 -0.271341 45 V 0.140565 -0.288712 46 V 0.140762 -0.271991 47 V 0.144432 -0.285058 48 V 0.146859 -0.262441 49 V 0.151884 -0.264987 50 V 0.153607 -0.257788 51 V 0.154243 -0.233694 52 V 0.156546 -0.251778 53 V 0.159651 -0.263474 54 V 0.161972 -0.268028 55 V 0.164490 -0.259270 56 V 0.166673 -0.264926 57 V 0.170299 -0.287923 58 V 0.171136 -0.250607 59 V 0.172867 -0.258216 60 V 0.174042 -0.294712 61 V 0.176559 -0.278830 62 V 0.179791 -0.237276 63 V 0.179947 -0.258518 64 V 0.182397 -0.246155 65 V 0.184856 -0.251994 66 V 0.187925 -0.258794 67 V 0.189558 -0.241808 68 V 0.189795 -0.233704 69 V 0.192933 -0.219412 70 V 0.194827 -0.212727 71 V 0.196809 -0.226583 72 V 0.198209 -0.245733 73 V 0.199264 -0.269512 74 V 0.202813 -0.206787 75 V 0.208759 -0.185535 76 V 0.220848 -0.191533 Total kinetic energy from orbitals=-5.198055355657D+01 Leave Link 601 at Wed May 5 13:44:22 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 13:44:22 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 13:44:23 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 13:44:23 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-2.76619947D-01 4.04870741D-01 4.23552737D-01 Cartesian Forces: Max 0.166754875 RMS 0.032615805 Leave Link 716 at Wed May 5 13:44:23 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:44:23 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 195.8007550985 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 13:44:24 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 2.644D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 13:44:24 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 13:44:24 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/s0s1_CI_oniom_cas_631gd_am1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed May 5 13:44:24 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:44:26 2010, MaxMem= 117964800 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 -0.035515 CU -0.053181 UV -0.080803 TOTAL -230.401067 WARNING! : large rotation I J = 23 22 Step scaled by 3.0893320761777185E-002 ITN= 1 MaxIt= 64 E= -230.2315687505 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 21 20 Step scaled by 0.8344880686012873 ITN= 2 MaxIt= 64 E= -230.2411364967 DE=-9.57D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.3578582670 DE=-1.17D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 21 20 Step scaled by 0.5539365999586456 ITN= 4 MaxIt= 64 E= -230.4366380004 DE=-7.88D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4638068855 DE=-2.72D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4858727846 DE=-2.21D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4995051361 DE=-1.36D-02 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5095708547 DE=-1.01D-02 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5162335400 DE=-6.66D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5202618358 DE=-4.03D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5225244052 DE=-2.26D-03 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5231818947 DE=-6.57D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5233448727 DE=-1.63D-04 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5234153960 DE=-7.05D-05 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5234300310 DE=-1.46D-05 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5234301418 DE=-1.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5234275782 DE= 2.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5234257820 DE= 1.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5234251493 DE= 6.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5234248903 DE= 2.59D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5234247356 DE= 1.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5234246423 DE= 9.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5234245774 DE= 6.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5234245338 DE= 4.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5234245033 DE= 3.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5234244824 DE= 2.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -230.5234244680 DE= 1.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -230.5234244582 DE= 9.82D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5999385279 ( 1) 0.8355928 ( 14)-0.2928153 ( 13)-0.2101029 ( 11)-0.1868030 ( 5)-0.1687543 ( 47)-0.1348067 ( 17)-0.1217566 ( 52)-0.1158770 ( 4) 0.0848778 ( 101)-0.0770335 ( 67) 0.0717928 ( 125)-0.0547613 ( 58) 0.0510625 ( 59) 0.0483179 ( 41)-0.0482898 ( 28) 0.0462866 ( 69)-0.0449789 ( 73) 0.0446430 ( 80) 0.0419248 ( 22)-0.0407896 ( 123)-0.0376140 ( 29)-0.0361970 ( 32)-0.0354213 ( 88) 0.0339734 ( 9)-0.0337652 ( 30)-0.0337499 ( 37) 0.0331115 ( 162) 0.0319864 ( 160) 0.0303305 ( 158) 0.0296387 ( 10)-0.0252636 ( 57)-0.0249362 ( 91)-0.0235138 ( 20)-0.0234480 ( 65) 0.0233955 ( 31)-0.0230125 ( 55)-0.0217890 ( 49)-0.0211356 ( 115)-0.0209236 ( 132) 0.0205203 ( 60)-0.0205131 ( 35)-0.0202550 ( 129) 0.0187838 ( 12)-0.0186554 ( 3)-0.0183228 ( 7) 0.0176396 ( 146) 0.0175430 ( 40)-0.0173015 ( 139) 0.0168341 ( 71)-0.0157857 ( ( 2) EIGENVALUE -230.5234244515 ( 9) 0.7545011 ( 2)-0.3088350 ( 22) 0.2762765 ( 7) 0.2071164 ( 20)-0.1753677 ( 38) 0.1357325 ( 64)-0.1345443 ( 6)-0.1295245 ( 21) 0.1186679 ( 23)-0.1035378 ( 33)-0.0792449 ( 53) 0.0788774 ( 45) 0.0765133 ( 68) 0.0730241 ( 19)-0.0728584 ( 131) 0.0692545 ( 152)-0.0645798 ( 96) 0.0643144 ( 36)-0.0639108 ( 8) 0.0637710 ( 109)-0.0577880 ( 78) 0.0539512 ( 26) 0.0535853 ( 81) 0.0510216 ( 44)-0.0492272 ( 15) 0.0486162 ( 75) 0.0462079 ( 77) 0.0448976 ( 18)-0.0422948 ( 106) 0.0416567 ( 5)-0.0410913 ( 79) 0.0408133 ( 48) 0.0397000 ( 56)-0.0389307 ( 66) 0.0374524 ( 108)-0.0361545 ( 100)-0.0357587 ( 105) 0.0349563 ( 70) 0.0344924 ( 166) 0.0344537 ( 90) 0.0324205 ( 51) 0.0315394 ( 154) 0.0303424 ( 142) 0.0283770 ( 168)-0.0269368 ( 134)-0.0263558 ( 128)-0.0253937 ( 156)-0.0253896 ( 169) 0.0242397 ( 1) 0.0238949 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.187340D+01 2 0.949311D-02 0.112394D+01 3 -0.280081D-01 -0.420051D-01 0.159354D+01 4 0.674323D-02 0.185558D+00 -0.186231D-01 0.331076D+00 5 0.331796D-01 -0.708719D-01 0.280796D+00 -0.843442D-02 0.949664D+00 6 -0.128816D-01 0.668350D-02 0.785069D-01 0.855188D-03 0.364236D-01 6 6 0.128384D+00 Density Matrix for State 1 1 2 3 4 5 1 0.191987D+01 2 -0.949377D-02 0.179458D+01 3 0.280083D-01 0.420038D-01 0.168068D+01 4 -0.674345D-02 -0.185558D+00 0.186216D-01 0.199881D+00 5 -0.331796D-01 0.708738D-01 -0.280799D+00 0.843394D-02 0.322735D+00 6 0.128817D-01 -0.668350D-02 -0.785063D-01 -0.855958D-03 -0.364235D-01 6 6 0.822558D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.189663D+01 2 -0.331001D-06 0.145926D+01 3 0.976798D-07 -0.627092D-06 0.163711D+01 4 -0.106850D-06 0.228760D-07 -0.788668D-06 0.265479D+00 5 0.400786D-07 0.946239D-06 -0.138827D-05 -0.241086D-06 0.636199D+00 6 0.524913D-07 -0.428113D-09 0.312140D-06 -0.384863D-06 0.383905D-07 6 6 0.105320D+00 MCSCF converged. Leave Link 510 at Wed May 5 13:50:00 2010, MaxMem= 117964800 cpu: 333.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:50:00 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 13:50:01 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0765141 Derivative Coupling 0.0466647104 -0.0192746775 0.0467197725 -0.0586794370 -0.0270736994 -0.0107781363 0.0111523651 0.0397487523 -0.0265010566 0.0484785971 -0.0205430194 0.0373219951 -0.0539476810 -0.0420885703 -0.0167648262 0.0040741512 0.0611337689 -0.0258204834 0.0024588563 0.0020149960 -0.0010650160 -0.0009229051 0.0023159685 0.0003159718 0.0044915289 -0.0019400128 -0.0054060373 0.0004268786 0.0008158626 -0.0009960745 -0.0021936489 0.0031193750 0.0032392015 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0020034157 0.0017712560 -0.0002653105 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.0269705609 0.0038632268 0.0282754560 -0.0181236524 -0.0416733114 -0.0324786317 -0.0382838359 0.0343498679 0.0408285584 -0.0065207033 -0.0068043347 -0.0398594841 0.0210619458 0.0033577172 0.0151027909 0.0097202625 0.0060502154 0.0002423220 0.0027896755 -0.0107761980 -0.0072732640 0.0000399079 0.0011463632 0.0013338323 -0.0037894112 0.0016747259 0.0051988692 -0.0006183632 0.0003117133 0.0001769231 -0.0019588708 0.0033055718 0.0028944255 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0087124841 0.0051944427 -0.0144417977 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0199521063 -0.0545610516 -0.0343684436 -0.0241166570 0.0362441901 0.1085090473 0.1074237299 -0.0867503006 -0.1161037424 -0.0040706597 0.0580738589 0.0666584549 -0.0083102661 0.0193195456 -0.0307878750 -0.0219105099 -0.0026557536 -0.0107653483 -0.0065753195 0.0039655956 0.0008325578 -0.0116448539 0.0101389584 0.0024453452 0.0053912083 -0.0030965948 -0.0063441550 -0.0013086599 0.0014188901 0.0038107950 0.0082868589 0.0090210571 0.0021364576 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0232127648 0.0088816047 0.0139769065 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0070184546 -0.0506978248 -0.0060929876 -0.0422403094 -0.0054291213 0.0760304156 0.0691398940 -0.0524004327 -0.0752751839 -0.0105913631 0.0512695242 0.0267989708 0.0127516797 0.0226772627 -0.0156850842 -0.0121902474 0.0033944619 -0.0105230263 -0.0037856440 -0.0068106024 -0.0064407061 -0.0116049460 0.0112853216 0.0037791776 0.0016017971 -0.0014218689 -0.0011452858 -0.0019270231 0.0017306033 0.0039877181 0.0063279881 0.0123266289 0.0050308831 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0145002807 0.0140760474 -0.0004648912 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.120 and it is: 1.451 rad or : 83.13 degrees. The length**2 of DerCp is:0.0251 and GrDif is:0.0120 But the length of DerCp is:0.1584 and GrDif is:0.1097 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1584) and UGrDif(L=0.1097) is 83.13 degs Angle of Force (L=0.1707) and UGrDif(L=0.1097) is 123.78 degs Angle of Force (L=0.1707) and DerCp (L=0.1584) is 85.50 degs Projected Gradient of iVec State. 0.0236950983 -0.0441920719 0.0117398484 -0.0491135056 -0.0383385055 0.0487450037 0.0331938516 -0.0280391723 -0.0346231147 -0.0241012074 0.0484531319 -0.0147041466 0.0401103776 0.0323499573 0.0004565601 -0.0041587832 -0.0008999678 -0.0062116316 -0.0016851728 -0.0167504605 -0.0127648915 -0.0114229483 0.0119414128 0.0049198235 -0.0024934869 0.0003808981 0.0043533089 -0.0025467592 0.0018794867 0.0043036384 0.0049271437 0.0147829020 0.0071011075 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0064046079 0.0184323892 -0.0133155060 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.01383 MAX= 0.04911 Leave Link 1003 at Wed May 5 13:51:27 2010, MaxMem= 117964800 cpu: 85.7 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S -0.00012 0.04590 0.98895 -0.00015 -0.10476 2 2S 0.00005 0.00137 0.02726 0.00030 -0.00292 3 2PX -0.00002 -0.00002 -0.00019 0.00009 0.00002 4 2PY -0.00005 0.00003 0.00050 0.00001 -0.00013 5 2PZ -0.00008 -0.00005 0.00037 -0.00003 0.00005 6 3S -0.00097 -0.00067 -0.01264 -0.00191 0.00574 7 3PX -0.00042 0.00029 -0.00053 -0.00107 -0.00001 8 3PY -0.00075 -0.00005 -0.00134 -0.00068 0.00170 9 3PZ 0.00019 0.00002 -0.00027 -0.00032 -0.00081 10 4XX -0.00001 -0.00005 -0.00177 -0.00001 -0.00006 11 4YY -0.00005 -0.00011 -0.00188 0.00007 -0.00014 12 4ZZ 0.00002 -0.00004 -0.00191 0.00006 -0.00014 13 4XY -0.00002 -0.00002 0.00012 -0.00009 0.00005 14 4XZ 0.00001 0.00000 0.00015 -0.00002 -0.00017 15 4YZ -0.00001 -0.00002 -0.00027 0.00003 0.00024 16 2 C 1S 0.00197 -0.00102 -0.02042 -0.03571 0.00194 17 2S -0.00050 0.00001 -0.00039 -0.00137 -0.00005 18 2PX 0.00001 0.00001 0.00000 0.00000 0.00003 19 2PY -0.00016 0.00001 0.00014 -0.00028 -0.00001 20 2PZ 0.00002 -0.00002 0.00012 0.00007 0.00004 21 3S 0.00232 0.00014 0.00352 -0.00169 -0.00116 22 3PX -0.00005 -0.00003 -0.00150 -0.00217 0.00022 23 3PY 0.00149 0.00011 -0.00020 -0.00082 0.00010 24 3PZ -0.00140 -0.00013 -0.00060 -0.00048 0.00026 25 4XX -0.00014 -0.00004 -0.00031 0.00033 0.00006 26 4YY 0.00002 0.00002 -0.00016 0.00014 0.00007 27 4ZZ 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0.00052 0.00016 0.00027 -0.00001 0.00000 89 4XZ 0.00002 0.00000 0.00002 0.00033 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00101 -0.00001 91 7 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00000 92 2S -0.00006 -0.00015 -0.00018 0.00024 0.00000 93 8 H 1S 0.00008 0.00019 0.00002 0.00004 0.00000 94 2S 0.00119 0.00230 0.00024 0.00020 -0.00001 95 9 H 1S 0.04011 0.01203 0.04060 0.01769 -0.00050 96 2S 0.02203 0.01030 0.03297 0.01340 -0.00101 97 10 H 1S -0.00175 -0.00352 -0.00081 -0.00059 0.00004 98 2S -0.00455 -0.00747 -0.00382 -0.00118 0.00037 99 11 H 1S 0.00004 0.00001 0.00013 -0.00003 0.00000 100 2S 0.00057 0.00000 0.00166 -0.00028 0.00000 101 12 H 1S -0.00217 -0.00117 -0.00301 -0.00159 0.00000 102 2S -0.00650 -0.00362 -0.00638 -0.00497 -0.00012 71 72 73 74 75 71 4YY 0.00158 72 4ZZ -0.00013 0.00061 73 4XY 0.00000 0.00000 0.00158 74 4XZ 0.00000 0.00000 0.00000 0.00108 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 76 6 C 1S -0.00014 0.00000 -0.00012 0.00000 0.00000 77 2S 0.00209 -0.00037 0.00146 0.00003 -0.00001 78 2PX 0.00261 -0.00017 0.00000 0.00000 -0.00001 79 2PY 0.00133 -0.00066 0.00262 0.00008 0.00001 80 2PZ 0.00006 0.00000 0.00000 0.00044 0.00141 81 3S 0.00215 -0.00104 0.00054 0.00001 -0.00001 82 3PX 0.00191 -0.00012 0.00019 0.00000 0.00000 83 3PY 0.00023 -0.00123 0.00026 0.00003 0.00001 84 3PZ 0.00006 0.00001 0.00000 0.00033 0.00109 85 4XX -0.00010 0.00000 0.00001 0.00000 -0.00001 86 4YY 0.00023 -0.00002 0.00000 0.00000 0.00002 87 4ZZ -0.00003 0.00001 -0.00002 0.00000 0.00000 88 4XY 0.00006 -0.00003 0.00005 0.00000 -0.00001 89 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00002 90 4YZ 0.00002 0.00000 -0.00001 -0.00002 -0.00007 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00299 0.00038 0.00239 0.00072 0.00339 96 2S 0.00218 0.00072 0.00043 0.00007 0.00052 97 10 H 1S -0.00003 0.00000 0.00003 0.00001 0.00001 98 2S -0.00044 0.00010 0.00004 0.00004 0.00004 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00001 0.00000 0.00004 -0.00001 0.00002 102 2S 0.00031 -0.00013 0.00014 -0.00011 0.00005 76 77 78 79 80 76 6 C 1S 2.05903 77 2S -0.02054 0.29146 78 2PX 0.00000 0.00000 0.36992 79 2PY 0.00000 0.00000 0.00000 0.37371 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.37058 81 3S -0.02723 0.19243 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11943 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09248 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13235 85 4XX -0.00058 0.00473 0.00000 0.00000 0.00000 86 4YY -0.00043 0.00279 0.00000 0.00000 0.00000 87 4ZZ -0.00023 -0.00162 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00007 0.00005 0.00005 0.00017 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 95 9 H 1S 0.00000 -0.00016 -0.00002 -0.00049 -0.00005 96 2S 0.00014 -0.00215 -0.00017 -0.00587 -0.00060 97 10 H 1S -0.00208 0.03191 0.07190 0.00175 0.02253 98 2S -0.00125 0.01445 0.03646 0.00101 0.01234 99 11 H 1S 0.00000 -0.00015 0.00001 -0.00040 -0.00016 100 2S 0.00013 -0.00206 0.00002 -0.00444 -0.00209 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00011 0.00018 0.00001 81 82 83 84 85 81 3S 0.20134 82 3PX 0.00000 0.13062 83 3PY 0.00000 0.00000 0.08351 84 3PZ 0.00000 0.00000 0.00000 0.16005 85 4XX 0.00423 0.00000 0.00000 0.00000 0.00169 86 4YY 0.00171 0.00000 0.00000 0.00000 -0.00032 87 4ZZ -0.00145 0.00000 0.00000 0.00000 -0.00003 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 0.00004 0.00003 0.00013 0.00000 92 2S 0.00079 0.00041 0.00026 0.00154 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 94 2S -0.00008 0.00017 -0.00003 -0.00027 0.00000 95 9 H 1S -0.00166 0.00024 -0.00420 -0.00091 -0.00001 96 2S -0.00435 0.00025 -0.01090 -0.00177 -0.00020 97 10 H 1S 0.03929 0.05287 0.00119 0.01626 0.00658 98 2S 0.02172 0.04127 0.00116 0.01420 0.00493 99 11 H 1S -0.00201 -0.00023 -0.00334 -0.00125 0.00000 100 2S -0.00535 -0.00040 -0.00811 -0.00405 -0.00009 101 12 H 1S 0.00004 0.00005 0.00009 -0.00001 0.00000 102 2S 0.00060 0.00057 0.00114 0.00011 -0.00001 86 87 88 89 90 86 4YY 0.00136 87 4ZZ -0.00016 0.00060 88 4XY 0.00000 0.00000 0.00121 89 4XZ 0.00000 0.00000 0.00000 0.00135 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00005 0.00000 -0.00001 0.00000 0.00002 96 2S 0.00021 0.00012 -0.00005 0.00000 0.00009 97 10 H 1S -0.00118 0.00008 0.00023 0.00355 0.00016 98 2S -0.00277 0.00024 0.00002 0.00051 0.00004 99 11 H 1S 0.00004 0.00000 0.00001 0.00001 0.00002 100 2S 0.00026 -0.00006 0.00004 0.00003 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.20940 92 2S 0.09129 0.10278 93 8 H 1S 0.00000 -0.00032 0.21185 94 2S -0.00023 -0.00176 0.10039 0.12468 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.20910 96 2S 0.00000 0.00000 0.00000 -0.00006 0.08838 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00007 0.00000 0.00000 -0.00027 99 11 H 1S -0.00001 -0.00046 0.00000 0.00000 0.00000 100 2S -0.00045 -0.00182 0.00000 -0.00005 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 -0.00012 -0.00001 102 2S 0.00000 -0.00008 -0.00035 -0.00161 -0.00021 96 97 98 99 100 96 2S 0.09565 97 10 H 1S -0.00029 0.20967 98 2S -0.00074 0.08934 0.09751 99 11 H 1S 0.00000 -0.00001 -0.00032 0.21143 100 2S -0.00010 -0.00029 -0.00109 0.09163 0.10244 101 12 H 1S -0.00022 0.00000 0.00000 0.00000 0.00000 102 2S -0.00049 0.00000 -0.00010 0.00000 0.00001 101 102 101 12 H 1S 0.20435 102 2S 0.08645 0.09417 Gross orbital populations: 1 1 1 C 1S 1.99658 2 2S 0.66318 3 2PX 0.67561 4 2PY 0.65203 5 2PZ 0.62071 6 3S 0.53801 7 3PX 0.28224 8 3PY 0.34330 9 3PZ 0.29842 10 4XX 0.01297 11 4YY 0.00867 12 4ZZ 0.00502 13 4XY 0.01208 14 4XZ 0.01069 15 4YZ 0.00926 16 2 C 1S 1.99674 17 2S 0.65594 18 2PX 0.66349 19 2PY 0.57718 20 2PZ 0.64846 21 3S 0.61780 22 3PX 0.27279 23 3PY 0.36943 24 3PZ 0.36019 25 4XX 0.01189 26 4YY 0.00205 27 4ZZ 0.01287 28 4XY 0.00622 29 4XZ 0.01260 30 4YZ 0.01131 31 3 C 1S 1.99694 32 2S 0.65563 33 2PX 0.66787 34 2PY 0.59752 35 2PZ 0.56865 36 3S 0.68507 37 3PX 0.26646 38 3PY 0.29479 39 3PZ 0.36472 40 4XX 0.02152 41 4YY 0.00702 42 4ZZ -0.00190 43 4XY 0.01110 44 4XZ 0.01292 45 4YZ 0.00594 46 4 C 1S 1.99671 47 2S 0.65422 48 2PX 0.65543 49 2PY 0.67355 50 2PZ 0.56754 51 3S 0.60785 52 3PX 0.30573 53 3PY 0.35311 54 3PZ 0.38946 55 4XX 0.00850 56 4YY 0.03495 57 4ZZ -0.00706 58 4XY 0.00830 59 4XZ 0.00692 60 4YZ 0.00479 61 5 C 1S 1.99654 62 2S 0.66376 63 2PX 0.66055 64 2PY 0.70046 65 2PZ 0.59328 66 3S 0.51998 67 3PX 0.28940 68 3PY 0.28750 69 3PZ 0.36301 70 4XX 0.00844 71 4YY 0.02303 72 4ZZ -0.00123 73 4XY 0.01165 74 4XZ 0.00775 75 4YZ 0.00912 76 6 C 1S 1.99653 77 2S 0.66071 78 2PX 0.66572 79 2PY 0.68622 80 2PZ 0.64282 81 3S 0.52434 82 3PX 0.37368 83 3PY 0.24001 84 3PZ 0.37694 85 4XX 0.01794 86 4YY 0.01475 87 4ZZ -0.00102 88 4XY 0.00941 89 4XZ 0.00811 90 4YZ 0.00831 91 7 H 1S 0.52723 92 2S 0.28724 93 8 H 1S 0.53128 94 2S 0.30012 95 9 H 1S 0.52800 96 2S 0.27933 97 10 H 1S 0.52924 98 2S 0.28207 99 11 H 1S 0.53295 100 2S 0.28320 101 12 H 1S 0.51634 102 2S 0.28328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055998 0.391482 -0.063189 -0.021970 -0.049052 0.488939 2 C 0.391482 5.267901 0.342787 -0.015602 -0.013357 -0.066250 3 C -0.063189 0.342787 5.273718 0.334048 -0.066679 -0.001962 4 C -0.021970 -0.015602 0.334048 5.322629 0.394600 -0.061522 5 C -0.049052 -0.013357 -0.066679 0.394600 5.050935 0.493052 6 C 0.488939 -0.066250 -0.001962 -0.061522 0.493052 5.042527 7 H -0.037310 0.381638 -0.027400 0.004533 -0.000150 0.003612 8 H 0.003834 -0.036044 0.373591 -0.047157 0.004599 -0.000209 9 H 0.002380 0.000110 0.002280 -0.033499 0.389396 -0.032441 10 H -0.033470 0.002922 -0.000085 0.002852 -0.032993 0.389403 11 H 0.390897 -0.039232 0.003262 -0.000125 0.002448 -0.033641 12 H 0.000233 0.002624 -0.016118 0.381202 -0.039529 0.002965 7 8 9 10 11 12 1 C -0.037310 0.003834 0.002380 -0.033470 0.390897 0.000233 2 C 0.381638 -0.036044 0.000110 0.002922 -0.039232 0.002624 3 C -0.027400 0.373591 0.002280 -0.000085 0.003262 -0.016118 4 C 0.004533 -0.047157 -0.033499 0.002852 -0.000125 0.381202 5 C -0.000150 0.004599 0.389396 -0.032993 0.002448 -0.039529 6 C 0.003612 -0.000209 -0.032441 0.389403 -0.033641 0.002965 7 H 0.494756 -0.002315 0.000004 -0.000077 -0.002746 -0.000082 8 H -0.002315 0.537304 -0.000059 0.000003 -0.000056 -0.002086 9 H 0.000004 -0.000059 0.481499 -0.001308 -0.000102 -0.000923 10 H -0.000077 0.000003 -0.001308 0.485868 -0.001706 -0.000106 11 H -0.002746 -0.000056 -0.000102 -0.001706 0.497139 0.000010 12 H -0.000082 -0.002086 -0.000923 -0.000106 0.000010 0.471424 Mulliken atomic charges: 1 1 C -0.128771 2 C -0.218976 3 C -0.154254 4 C -0.259990 5 C -0.133269 6 C -0.224471 7 H 0.185537 8 H 0.168594 9 H 0.192663 10 H 0.188697 11 H 0.183853 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.200386 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055083 2 C -0.033440 3 C 0.014340 4 C -0.059603 5 C 0.059394 6 C -0.035774 14 C 0.000000 17 C 0.000000 20 C 0.000000 26 C 0.000000 29 C 0.000000 32 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1240.0026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5118 Y= 0.3547 Z= 0.5546 Tot= 0.8339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0913 YY= -34.5959 ZZ= -37.0617 XY= 2.4751 XZ= 3.0410 YZ= -3.5766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1750 YY= 1.3204 ZZ= -1.1454 XY= 2.4751 XZ= 3.0410 YZ= -3.5766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -87.9316 YYY= 215.6812 ZZZ= 47.2314 XYY= -36.4938 XXY= 75.6996 XXZ= 19.2980 XZZ= -32.8412 YZZ= 77.4465 YYZ= 28.8515 XYZ= -6.9821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -401.0070 YYYY= -1147.0519 ZZZZ= -186.7851 XXXY= 167.3317 XXXZ= 9.7272 YYYX= 187.2274 YYYZ= -107.9993 ZZZX= 1.2288 ZZZY= -64.7819 XXYY= -267.6354 XXZZ= -99.7599 YYZZ= -230.8759 XXYZ= -27.0957 YYXZ= 18.5287 ZZXY= 57.5400 N-N= 1.958007550985D+02 E-N=-9.280999595781D+02 KE= 2.298895112568D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.010107 2 O 0.000000 16.002564 3 O 0.000000 16.005105 4 O 0.000000 16.016702 5 O 0.000000 16.008123 6 O 0.000000 16.012073 7 O 0.000000 1.365666 8 O 0.000000 1.476000 9 O 0.000000 1.415859 10 O 0.000000 1.342705 11 O 0.000000 1.347922 12 O 0.000000 0.928833 13 O 0.000000 1.262979 14 O 0.000000 1.348960 15 O 0.000000 1.167145 16 O 0.000000 1.167902 17 O 0.000000 1.333220 18 O 0.000000 1.290678 19 O 0.000000 0.927221 20 O 0.000000 1.174903 21 O 0.000000 1.125423 22 V 0.000000 1.580498 23 V 0.000000 1.375347 24 V 0.000000 1.808412 25 V 0.000000 0.851343 26 V 0.000000 0.906555 27 V 0.000000 1.048479 28 V 0.000000 1.036795 29 V 0.000000 1.055400 30 V 0.000000 0.812577 31 V 0.000000 1.222277 32 V 0.000000 1.314895 33 V 0.000000 1.332335 34 V 0.000000 1.270939 35 V 0.000000 1.726769 36 V 0.000000 1.594940 37 V 0.000000 2.275435 38 V 0.000000 2.095321 39 V 0.000000 1.732300 40 V 0.000000 2.199871 41 V 0.000000 2.290806 42 V 0.000000 2.384340 43 V 0.000000 1.322665 44 V 0.000000 2.048986 45 V 0.000000 2.368048 46 V 0.000000 2.191633 47 V 0.000000 1.493761 48 V 0.000000 2.132633 49 V 0.000000 2.238606 50 V 0.000000 2.806006 51 V 0.000000 2.350755 52 V 0.000000 2.234052 53 V 0.000000 2.747853 54 V 0.000000 2.395844 55 V 0.000000 2.559067 56 V 0.000000 2.663967 57 V 0.000000 2.814543 58 V 0.000000 2.120650 59 V 0.000000 2.733858 60 V 0.000000 2.396927 61 V 0.000000 2.254948 62 V 0.000000 2.252262 63 V 0.000000 2.673819 64 V 0.000000 2.729024 65 V 0.000000 3.035820 66 V 0.000000 3.421186 67 V 0.000000 10.117290 68 V 0.000000 3.852301 69 V 0.000000 3.517119 70 V 0.000000 4.637763 71 V 0.000000 3.548084 72 V 0.000000 3.279062 73 V 0.000000 2.879581 74 V 0.000000 4.364110 75 V 0.000000 10.148051 76 V 0.000000 3.313000 77 V 0.000000 4.109930 78 V 0.000000 3.365634 79 V 0.000000 2.701352 80 V 0.000000 10.021334 81 V 0.000000 3.387355 82 V 0.000000 3.551116 83 V 0.000000 3.798189 84 V 0.000000 2.680023 85 V 0.000000 4.665244 86 V 0.000000 3.436771 87 V 0.000000 3.612797 88 V 0.000000 2.323120 89 V 0.000000 4.204137 90 V 0.000000 4.131049 91 V 0.000000 3.760892 92 V 0.000000 10.166324 93 V 0.000000 10.180204 94 V 0.000000 2.476385 95 V 0.000000 2.571017 96 V 0.000000 10.223670 97 V 0.000000 2.951828 98 V 0.000000 3.230452 99 V 0.000000 3.991802 100 V 0.000000 2.255957 101 V 0.000000 3.162066 102 V 0.000000 3.066555 Total kinetic energy from orbitals= 2.294601815147D+02 Leave Link 601 at Wed May 5 13:51:28 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.076030416 RMS 0.016899089 Leave Link 716 at Wed May 5 13:51:28 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:51:32 2010, MaxMem= 117964800 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.997092621 ECS= 1.965061200 EG= 0.224382348 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.186536169 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 117.4709580038 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 13:51:33 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 13:51:33 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 13:51:33 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/s0s1_CI_oniom_cas_631gd_am1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed May 5 13:51:35 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.565193279458228 DIIS: error= 3.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.565193279458228 IErMin= 1 ErrMin= 3.80D-02 ErrMax= 3.80D-02 EMaxC= 1.00D-01 BMatC= 4.78D-02 BMatP= 4.78D-02 IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.83D-02 MaxDP=1.08D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.321694847499117 Delta-E= -0.243498431959 Rises=F Damp=F DIIS: error= 2.00D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.321694847499117 IErMin= 2 ErrMin= 2.00D-02 ErrMax= 2.00D-02 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 4.78D-02 IDIUse=3 WtCom= 8.00D-01 WtEn= 2.00D-01 Coeff-Com: -0.604D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.484D+00 0.148D+01 RMSDP=1.35D-02 MaxDP=7.78D-02 DE=-2.43D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.241812018285714 Delta-E= -0.079882829213 Rises=F Damp=F DIIS: error= 6.57D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.241812018285714 IErMin= 3 ErrMin= 6.57D-03 ErrMax= 6.57D-03 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.57D-02 Coeff-Com: 0.330D+00-0.117D+01 0.184D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.308D+00-0.109D+01 0.179D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.81D-03 MaxDP=3.85D-02 DE=-7.99D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.229759514694138 Delta-E= -0.012052503592 Rises=F Damp=F DIIS: error= 7.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.229759514694138 IErMin= 4 ErrMin= 7.83D-04 ErrMax= 7.83D-04 EMaxC= 1.00D-01 BMatC= 4.54D-05 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.83D-03 Coeff-Com: -0.577D-01 0.205D+00-0.474D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.572D-01 0.203D+00-0.471D+00 0.132D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.24D-03 MaxDP=6.82D-03 DE=-1.21D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.229350014853623 Delta-E= -0.000409499841 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.229350014853623 IErMin= 5 ErrMin= 2.94D-04 ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 6.11D-06 BMatP= 4.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.733D-02-0.221D-01 0.122D+00-0.811D+00 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.731D-02-0.220D-01 0.121D+00-0.809D+00 0.170D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=5.30D-04 MaxDP=2.70D-03 DE=-4.09D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.229280236093516 Delta-E= -0.000069778760 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.229280236093516 IErMin= 6 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 9.08D-07 BMatP= 6.11D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.193D-02-0.103D-01-0.285D-01 0.416D+00-0.121D+01 0.183D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.193D-02-0.103D-01-0.284D-01 0.416D+00-0.121D+01 0.183D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=1.90D-03 DE=-6.98D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.229266041570440 Delta-E= -0.000014194523 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.229266041570440 IErMin= 7 ErrMin= 5.12D-05 ErrMax= 5.12D-05 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 9.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.109D-01-0.605D-02-0.114D+00 0.414D+00-0.933D+00 Coeff-Com: 0.163D+01 Coeff: -0.248D-02 0.109D-01-0.605D-02-0.114D+00 0.414D+00-0.933D+00 Coeff: 0.163D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=8.75D-04 DE=-1.42D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.229263281191493 Delta-E= -0.000002760379 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.229263281191493 IErMin= 8 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.406D-02 0.137D-01-0.632D-01 0.151D+00-0.140D+00 Coeff-Com: -0.537D+00 0.158D+01 Coeff: 0.112D-02-0.406D-02 0.137D-01-0.632D-01 0.151D+00-0.140D+00 Coeff: -0.537D+00 0.158D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=7.51D-05 MaxDP=5.31D-04 DE=-2.76D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.229262366625704 Delta-E= -0.000000914566 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.229262366625704 IErMin= 9 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 4.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.486D-03-0.841D-02 0.653D-01-0.179D+00 0.242D+00 Coeff-Com: 0.263D+00-0.165D+01 0.227D+01 Coeff: -0.164D-03 0.486D-03-0.841D-02 0.653D-01-0.179D+00 0.242D+00 Coeff: 0.263D+00-0.165D+01 0.227D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=3.44D-04 DE=-9.15D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.229262053092171 Delta-E= -0.000000313534 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.229262053092171 IErMin=10 ErrMin= 4.71D-06 ErrMax= 4.71D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-04-0.905D-04 0.170D-02-0.137D-01 0.381D-01-0.476D-01 Coeff-Com: -0.835D-01 0.533D+00-0.113D+01 0.170D+01 Coeff: 0.474D-04-0.905D-04 0.170D-02-0.137D-01 0.381D-01-0.476D-01 Coeff: -0.835D-01 0.533D+00-0.113D+01 0.170D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=1.10D-04 DE=-3.14D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.229262014725364 Delta-E= -0.000000038367 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.229262014725364 IErMin=11 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.702D-04 0.758D-04 0.868D-04 0.104D-02-0.102D-01 Coeff-Com: 0.422D-01-0.128D+00 0.300D+00-0.755D+00 0.155D+01 Coeff: 0.171D-04-0.702D-04 0.758D-04 0.868D-04 0.104D-02-0.102D-01 Coeff: 0.422D-01-0.128D+00 0.300D+00-0.755D+00 0.155D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=2.71D-05 DE=-3.84D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.229262012264456 Delta-E= -0.000000002461 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.229262012264456 IErMin=12 ErrMin= 3.84D-07 ErrMax= 3.84D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-05 0.155D-04-0.873D-04 0.536D-03-0.195D-02 0.574D-02 Coeff-Com: -0.115D-01 0.284D-01-0.757D-01 0.237D+00-0.688D+00 0.151D+01 Coeff: -0.272D-05 0.155D-04-0.873D-04 0.536D-03-0.195D-02 0.574D-02 Coeff: -0.115D-01 0.284D-01-0.757D-01 0.237D+00-0.688D+00 0.151D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=7.60D-07 MaxDP=4.76D-06 DE=-2.46D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.229262012143451 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.229262012143451 IErMin=13 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-05-0.519D-05 0.315D-04-0.219D-03 0.804D-03-0.240D-02 Coeff-Com: 0.503D-02-0.124D-01 0.301D-01-0.908D-01 0.272D+00-0.770D+00 Coeff-Com: 0.157D+01 Coeff: 0.124D-05-0.519D-05 0.315D-04-0.219D-03 0.804D-03-0.240D-02 Coeff: 0.503D-02-0.124D-01 0.301D-01-0.908D-01 0.272D+00-0.770D+00 Coeff: 0.157D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=9.91D-07 DE=-1.21D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.229262012134200 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.229262012134200 IErMin=14 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 6.77D-14 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-06 0.188D-05-0.162D-04 0.119D-03-0.377D-03 0.861D-03 Coeff-Com: -0.103D-02 0.215D-02-0.720D-02 0.272D-01-0.859D-01 0.263D+00 Coeff-Com: -0.720D+00 0.152D+01 Coeff: -0.504D-06 0.188D-05-0.162D-04 0.119D-03-0.377D-03 0.861D-03 Coeff: -0.103D-02 0.215D-02-0.720D-02 0.272D-01-0.859D-01 0.263D+00 Coeff: -0.720D+00 0.152D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=2.66D-07 DE=-9.25D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.229262012133688 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.25D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.229262012133688 IErMin=15 ErrMin= 6.25D-09 ErrMax= 6.25D-09 EMaxC= 1.00D-01 BMatC= 4.21D-15 BMatP= 6.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-07-0.320D-07 0.277D-05-0.235D-04 0.691D-04-0.122D-03 Coeff-Com: -0.516D-04 0.224D-03 0.340D-03-0.335D-02 0.119D-01-0.419D-01 Coeff-Com: 0.155D+00-0.560D+00 0.144D+01 Coeff: 0.174D-07-0.320D-07 0.277D-05-0.235D-04 0.691D-04-0.122D-03 Coeff: -0.516D-04 0.224D-03 0.340D-03-0.335D-02 0.119D-01-0.419D-01 Coeff: 0.155D+00-0.560D+00 0.144D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=6.21D-08 DE=-5.12D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.229262012133518 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.79D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.229262012133518 IErMin=16 ErrMin= 1.79D-09 ErrMax= 1.79D-09 EMaxC= 1.00D-01 BMatC= 2.79D-16 BMatP= 4.21D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.17D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.497D-08-0.862D-07 0.113D-06 0.223D-05-0.187D-04 0.130D-03 Coeff-Com: -0.289D-03 0.327D-03-0.153D-03-0.124D-03 0.281D-02-0.244D-01 Coeff-Com: 0.153D+00-0.639D+00 0.151D+01 Coeff: 0.497D-08-0.862D-07 0.113D-06 0.223D-05-0.187D-04 0.130D-03 Coeff: -0.289D-03 0.327D-03-0.153D-03-0.124D-03 0.281D-02-0.244D-01 Coeff: 0.153D+00-0.639D+00 0.151D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=1.49D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=2.97D-09 MaxDP=1.49D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.229262012134 A.U. after 17 cycles Convg = 0.2968D-08 -V/T = 1.0124 KE=-1.841799434580D+01 PE=-1.960794282285D+02 EE= 9.725572658257D+01 Leave Link 502 at Wed May 5 13:51:35 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36110 -1.10932 -1.09424 -0.83950 -0.81055 Alpha occ. eigenvalues -- -0.64032 -0.63152 -0.51589 -0.51516 -0.50439 Alpha occ. eigenvalues -- -0.45413 -0.43996 -0.43263 -0.32779 -0.31647 Alpha virt. eigenvalues -- -0.02880 0.00842 0.07259 0.13032 0.14367 Alpha virt. eigenvalues -- 0.15170 0.15520 0.16092 0.16419 0.17645 Alpha virt. eigenvalues -- 0.18497 0.19035 0.19624 0.20250 0.21617 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36110 -1.10932 -1.09424 -0.83950 -0.81055 1 1 C 1S 0.40400 -0.44931 -0.21355 -0.20754 -0.30415 2 1PX 0.03765 -0.06360 0.13666 -0.10097 0.20476 3 1PY 0.10891 0.00693 -0.06056 0.10111 0.01628 4 1PZ -0.01859 -0.08312 0.11341 -0.20301 0.11722 5 2 C 1S 0.34600 -0.42875 0.28943 -0.17490 0.38958 6 1PX -0.04175 0.08226 0.13947 0.21606 0.11484 7 1PY 0.03041 0.07985 0.06373 0.15059 -0.06583 8 1PZ -0.09535 0.04500 -0.01947 -0.04751 0.09177 9 3 C 1S 0.28596 -0.03915 0.50143 0.47172 -0.02641 10 1PX -0.10197 0.01771 -0.04801 0.10427 -0.02948 11 1PY 0.02323 0.12186 0.05224 0.02186 -0.20033 12 1PZ 0.02638 -0.06301 0.07895 0.06671 0.08527 13 4 C 1S 0.35258 0.38880 0.33893 -0.21181 -0.37074 14 1PX -0.06221 -0.10044 0.10563 0.18950 -0.12803 15 1PY -0.08481 0.04043 -0.07335 -0.18213 -0.06788 16 1PZ -0.03695 -0.08948 0.04368 0.08212 -0.05852 17 5 C 1S 0.41646 0.46804 -0.15539 -0.16715 0.32212 18 1PX 0.02506 0.06263 0.16067 -0.16191 -0.18431 19 1PY -0.09248 0.04571 0.11268 -0.20622 -0.02645 20 1PZ 0.06622 0.03676 0.05267 -0.07318 -0.12386 21 6 C 1S 0.43694 0.02289 -0.47682 0.35746 -0.01837 22 1PX 0.09066 0.01965 0.01644 -0.08685 0.03560 23 1PY 0.02579 0.20117 0.00671 -0.00380 0.30475 24 1PZ 0.06918 -0.09222 -0.01374 -0.08000 -0.13964 25 7 H 1S 0.09720 -0.17273 0.11097 -0.11662 0.25337 26 8 H 1S 0.08582 -0.01120 0.21026 0.28025 -0.02778 27 9 H 1S 0.11789 0.18418 -0.06587 -0.10047 0.20809 28 10 H 1S 0.12520 0.00939 -0.19623 0.21783 -0.01061 29 11 H 1S 0.11850 -0.18126 -0.08911 -0.13392 -0.19043 30 12 H 1S 0.09757 0.15309 0.12212 -0.15062 -0.22496 6 7 8 9 10 O O O O O Eigenvalues -- -0.64032 -0.63152 -0.51589 -0.51516 -0.50439 1 1 C 1S -0.20391 0.15382 0.02415 0.06103 0.01593 2 1PX -0.04710 -0.21607 0.19777 0.25954 -0.10054 3 1PY 0.00450 -0.31776 -0.09084 0.26955 0.17686 4 1PZ -0.01701 0.12061 0.34854 -0.10790 -0.11632 5 2 C 1S 0.21941 -0.11229 -0.04274 0.04815 -0.04257 6 1PX 0.11567 0.03219 -0.36053 -0.07804 0.03144 7 1PY -0.10186 -0.13107 -0.06993 0.14664 -0.12057 8 1PZ 0.27850 0.10990 -0.05387 -0.33497 0.26278 9 3 C 1S -0.19773 0.17169 -0.02646 0.01193 -0.04788 10 1PX -0.01997 0.31427 0.06261 0.00370 0.42011 11 1PY 0.01374 0.01164 0.27294 -0.18621 -0.02975 12 1PZ 0.08298 0.04703 -0.08939 0.10106 0.13660 13 4 C 1S 0.22297 -0.10035 0.06387 -0.07278 -0.06027 14 1PX 0.10306 0.07484 0.32257 0.09786 -0.09936 15 1PY 0.29305 0.15091 -0.00376 0.35133 0.25483 16 1PZ 0.16744 -0.02629 0.20762 0.18372 0.07005 17 5 C 1S -0.20630 0.15067 -0.03660 -0.03593 0.04301 18 1PX -0.06035 -0.14007 -0.29757 -0.22977 -0.05599 19 1PY 0.01207 0.31739 -0.32316 0.26288 -0.17465 20 1PZ 0.01642 -0.21787 -0.09389 -0.17672 0.16351 21 6 C 1S 0.23029 -0.11186 0.00338 -0.00627 0.04834 22 1PX -0.30738 -0.20580 0.06770 0.03435 0.33600 23 1PY -0.05024 -0.02015 0.42871 -0.12048 0.06974 24 1PZ -0.15941 -0.09778 -0.12701 0.08225 0.29455 25 7 H 1S 0.31528 0.05735 -0.10319 -0.26570 0.20203 26 8 H 1S -0.08381 0.29604 0.04055 0.02192 0.32778 27 9 H 1S -0.08865 0.35060 -0.08112 0.28292 -0.13321 28 10 H 1S 0.35056 0.09631 -0.04298 -0.04676 -0.33678 29 11 H 1S -0.09010 0.34754 0.06362 -0.27430 -0.07113 30 12 H 1S 0.34388 0.04730 0.14212 0.28270 0.15232 11 12 13 14 15 O O O O O Eigenvalues -- -0.45413 -0.43996 -0.43263 -0.32779 -0.31647 1 1 C 1S -0.03549 0.01789 -0.04619 0.00552 0.08506 2 1PX -0.35005 -0.20421 -0.03815 -0.03569 0.30474 3 1PY -0.03486 0.06885 0.39917 0.00049 -0.29369 4 1PZ 0.17673 -0.22943 0.21091 0.04809 -0.32971 5 2 C 1S 0.03750 0.00260 0.05321 0.12855 -0.07656 6 1PX 0.19418 0.15105 -0.36699 -0.12441 0.03770 7 1PY 0.37093 0.03014 0.10899 0.44601 -0.20158 8 1PZ -0.00375 0.25137 0.21878 0.14829 -0.06332 9 3 C 1S -0.02165 -0.03557 -0.05665 -0.22132 -0.12716 10 1PX -0.23280 -0.26102 0.12607 0.04610 0.00906 11 1PY -0.12222 0.26476 0.33964 0.15556 0.23950 12 1PZ 0.27247 -0.07057 0.00783 0.49373 0.24270 13 4 C 1S -0.01506 0.03696 0.01236 -0.01128 0.07754 14 1PX -0.15045 0.40284 -0.03305 -0.06166 -0.20916 15 1PY -0.00778 -0.16929 -0.24053 0.00793 -0.24532 16 1PZ 0.32545 0.10076 0.01439 0.01650 0.44836 17 5 C 1S 0.01212 0.00487 -0.01841 0.03611 0.01155 18 1PX -0.28550 -0.17331 -0.03925 0.28490 -0.20578 19 1PY 0.00743 0.03682 0.28219 -0.11903 0.12429 20 1PZ 0.26174 -0.33441 0.13979 -0.30494 0.26409 21 6 C 1S -0.05337 -0.00615 -0.01353 -0.01012 -0.02791 22 1PX -0.12634 0.25600 -0.28663 0.19021 0.06941 23 1PY 0.23920 -0.12305 -0.07100 -0.14348 -0.11792 24 1PZ 0.24715 0.11944 0.27773 -0.34491 -0.15854 25 7 H 1S -0.14009 0.20509 0.03440 -0.14489 0.04977 26 8 H 1S -0.11469 -0.22758 0.12997 0.16891 0.09236 27 9 H 1S -0.00711 0.26198 0.13599 -0.02575 0.06992 28 10 H 1S -0.07920 -0.25641 0.10846 0.02197 0.02001 29 11 H 1S 0.25696 0.01458 -0.20290 0.06020 -0.06550 30 12 H 1S 0.04350 -0.00862 -0.21548 -0.01924 -0.12892 16 17 18 19 20 V V V V V Eigenvalues -- -0.02880 0.00842 0.07259 0.13032 0.14367 1 1 C 1S 0.04980 -0.04674 0.09267 0.03647 0.21903 2 1PX 0.10307 -0.19385 0.17200 -0.02330 0.03615 3 1PY -0.06102 0.28595 -0.26989 0.05302 -0.06419 4 1PZ -0.04736 0.31659 -0.31387 0.00914 0.08493 5 2 C 1S -0.01297 -0.15267 0.02104 -0.11203 -0.38331 6 1PX 0.25345 0.09732 -0.10779 -0.00759 -0.28478 7 1PY -0.21920 -0.42907 0.19948 -0.00762 -0.04738 8 1PZ -0.25667 -0.24059 0.17290 -0.10398 0.28222 9 3 C 1S -0.22390 -0.00816 0.02605 0.20465 0.24691 10 1PX -0.07748 -0.02597 0.06845 -0.30002 -0.16102 11 1PY 0.20399 -0.11215 -0.07820 0.49169 -0.37307 12 1PZ 0.49578 0.11209 -0.16233 0.00050 0.41642 13 4 C 1S 0.03782 0.07793 -0.02411 -0.47068 -0.01232 14 1PX 0.28808 -0.18620 -0.16506 -0.27129 0.15557 15 1PY 0.02064 -0.16193 -0.07124 0.09977 -0.08628 16 1PZ -0.35283 0.43591 0.24638 -0.05837 -0.07026 17 5 C 1S 0.02244 0.00060 0.05209 0.15264 0.07654 18 1PX 0.08038 0.26051 0.23927 0.04036 -0.02566 19 1PY -0.02976 -0.11522 -0.18760 0.03821 -0.02678 20 1PZ -0.06559 -0.35193 -0.38069 -0.00911 0.08216 21 6 C 1S 0.00761 0.00154 -0.08853 -0.09205 -0.11214 22 1PX -0.22738 -0.00549 -0.32344 -0.00624 0.03846 23 1PY 0.20214 -0.06176 0.20153 -0.02409 -0.01632 24 1PZ 0.35175 0.02989 0.40674 -0.01299 -0.01231 25 7 H 1S -0.03312 0.08115 0.00170 0.19049 0.18133 26 8 H 1S 0.10470 0.01358 -0.00696 -0.00585 -0.19687 27 9 H 1S -0.04983 0.06142 -0.01502 -0.17679 -0.01906 28 10 H 1S 0.00547 0.01188 0.04383 0.07651 0.12820 29 11 H 1S -0.04501 -0.00761 -0.09683 -0.01830 -0.26624 30 12 H 1S -0.06796 -0.01122 0.08448 0.42439 0.07400 21 22 23 24 25 V V V V V Eigenvalues -- 0.15170 0.15520 0.16092 0.16419 0.17645 1 1 C 1S 0.17026 0.19791 0.19024 -0.02471 0.36767 2 1PX 0.20509 -0.00174 -0.35275 -0.02714 0.04136 3 1PY 0.22521 0.18870 0.06620 0.09770 -0.00452 4 1PZ 0.05261 -0.12454 -0.13828 -0.10423 0.24362 5 2 C 1S -0.11112 -0.22515 0.18164 -0.08867 -0.02419 6 1PX 0.34853 -0.02522 0.02510 -0.06091 0.41784 7 1PY 0.20212 0.20091 -0.04843 0.14093 0.01128 8 1PZ -0.00699 -0.15504 -0.10272 -0.17349 0.21373 9 3 C 1S -0.04260 0.01293 -0.13541 -0.27947 0.01214 10 1PX 0.25410 -0.09259 0.10826 -0.15940 0.13548 11 1PY 0.06875 0.01416 -0.05619 -0.20177 0.13827 12 1PZ -0.09087 -0.01926 -0.08594 -0.11207 -0.03937 13 4 C 1S -0.03898 0.24164 0.02947 0.02870 0.09184 14 1PX 0.20232 -0.20098 0.15591 -0.02983 -0.32296 15 1PY 0.06503 0.22966 -0.10302 -0.31363 -0.10971 16 1PZ 0.16927 -0.05637 0.04554 -0.18486 -0.20791 17 5 C 1S 0.11943 -0.13000 0.40141 -0.16139 -0.25044 18 1PX 0.13320 -0.17208 -0.24228 -0.11873 -0.18270 19 1PY 0.03827 0.16955 -0.10336 -0.25782 -0.17660 20 1PZ 0.09309 -0.23548 -0.04221 0.07943 -0.07732 21 6 C 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0.01539 -0.05137 -0.20441 -0.01516 -0.05526 10 1PX 0.46211 -0.08873 -0.17076 0.00811 0.22058 11 1PY -0.02065 -0.16456 -0.10966 0.00475 -0.01524 12 1PZ 0.12379 0.02151 -0.21239 -0.01064 0.01436 13 4 C 1S -0.07217 0.01738 -0.11932 -0.14098 0.08506 14 1PX 0.08538 -0.06325 0.24169 0.11724 -0.11101 15 1PY -0.32656 -0.31892 -0.08551 -0.08067 -0.23427 16 1PZ -0.03949 -0.08038 0.16823 0.08924 -0.10647 17 5 C 1S 0.04289 -0.00061 0.14067 -0.18037 -0.11126 18 1PX 0.05978 -0.12663 0.20051 0.36933 -0.14666 19 1PY 0.00039 0.35306 0.22481 0.21726 0.32462 20 1PZ 0.07378 -0.20091 0.09087 0.19272 -0.21060 21 6 C 1S 0.10540 0.01957 0.26405 0.02153 0.14426 22 1PX -0.27887 0.04745 -0.06942 0.06149 0.38209 23 1PY -0.03536 0.17753 -0.06829 0.54047 0.04884 24 1PZ -0.15752 -0.04345 -0.03497 -0.24209 0.21915 25 7 H 1S 0.23909 -0.27397 0.11654 -0.09780 0.13703 26 8 H 1S -0.37238 0.11200 0.32689 0.00689 -0.09406 27 9 H 1S 0.01910 -0.33751 -0.12855 0.18235 -0.21685 28 10 H 1S -0.33176 0.02132 -0.23832 -0.00731 0.21170 29 11 H 1S 0.17434 0.30650 -0.21675 -0.20066 -0.22093 30 12 H 1S 0.27731 0.23321 0.05580 0.10216 0.12553 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.25410 2 1PX 0.00984 1.00317 3 1PY -0.09157 -0.03087 0.98159 4 1PZ -0.02760 -0.06662 0.02257 0.95188 5 2 C 1S 0.23619 0.31185 0.18902 0.31893 1.32602 6 1PX -0.35940 -0.32410 -0.27027 -0.47156 -0.00209 7 1PY -0.14966 -0.34389 0.34395 0.18207 0.08570 8 1PZ -0.28024 -0.45872 0.07728 0.05472 0.09192 9 3 C 1S -0.01413 -0.02042 0.00481 -0.00251 0.17301 10 1PX 0.01612 0.01430 0.01895 0.05144 -0.28802 11 1PY 0.01646 0.01141 0.00615 0.01020 -0.22556 12 1PZ -0.01820 -0.03533 -0.06306 -0.06763 0.30336 13 4 C 1S -0.01102 0.02520 -0.04969 -0.02862 -0.00934 14 1PX -0.00867 -0.07718 0.08116 0.05744 -0.03963 15 1PY -0.00384 -0.04292 0.06820 0.06254 -0.00528 16 1PZ 0.04734 0.14097 -0.15624 -0.16337 0.03753 17 5 C 1S -0.01521 0.00297 -0.02402 0.02060 -0.01551 18 1PX -0.00219 -0.03654 0.03284 -0.00377 0.06099 19 1PY 0.03595 -0.00323 0.01805 -0.05494 -0.00347 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-0.00550 -0.01231 -0.02773 0.00824 0.86072 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.25410 2 1PX 0.00000 1.00317 3 1PY 0.00000 0.00000 0.98159 4 1PZ 0.00000 0.00000 0.00000 0.95188 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.32602 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 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19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.90212 12 1PZ 0.00000 0.90108 13 4 C 1S 0.00000 0.00000 1.30667 14 1PX 0.00000 0.00000 0.00000 0.90140 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99169 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.89905 17 5 C 1S 0.00000 1.24006 18 1PX 0.00000 0.00000 0.98977 19 1PY 0.00000 0.00000 0.00000 0.96428 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01268 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.23758 22 1PX 0.00000 0.95567 23 1PY 0.00000 0.00000 0.90412 24 1PZ 0.00000 0.00000 0.00000 0.96118 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.88097 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.90827 27 9 H 1S 0.00000 0.86686 28 10 H 1S 0.00000 0.00000 0.87224 29 11 H 1S 0.00000 0.00000 0.00000 0.87523 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86072 Gross orbital populations: 1 1 1 C 1S 1.25410 2 1PX 1.00317 3 1PY 0.98159 4 1PZ 0.95188 5 2 C 1S 1.32602 6 1PX 0.90282 7 1PY 0.99359 8 1PZ 0.86609 9 3 C 1S 1.39954 10 1PX 0.88955 11 1PY 0.90212 12 1PZ 0.90108 13 4 C 1S 1.30667 14 1PX 0.90140 15 1PY 0.99169 16 1PZ 0.89905 17 5 C 1S 1.24006 18 1PX 0.98977 19 1PY 0.96428 20 1PZ 1.01268 21 6 C 1S 1.23758 22 1PX 0.95567 23 1PY 0.90412 24 1PZ 0.96118 25 7 H 1S 0.88097 26 8 H 1S 0.90827 27 9 H 1S 0.86686 28 10 H 1S 0.87224 29 11 H 1S 0.87523 30 12 H 1S 0.86072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.190739 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.088526 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.098797 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058556 7 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 0.880971 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908271 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866858 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872239 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875231 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860725 Mulliken atomic charges: 1 1 C -0.190739 2 C -0.088526 3 C -0.092288 4 C -0.098797 5 C -0.206799 6 C -0.058556 7 H 0.119029 8 H 0.091729 9 H 0.133142 10 H 0.127761 11 H 0.124769 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.139275 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065970 2 C 0.030503 3 C -0.000559 4 C 0.040478 5 C -0.073657 6 C 0.069205 14 C 0.000000 17 C 0.000000 20 C 0.000000 26 C 0.000000 29 C 0.000000 32 C 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= -0.5324 Y= 0.7485 Z= 0.9141 Tot= 1.2959 N-N= 1.174709580038D+02 E-N=-1.960794282317D+02 KE=-1.841799434580D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.361098 -1.238197 2 O -1.109323 -1.005461 3 O -1.094243 -0.995306 4 O -0.839497 -0.765728 5 O -0.810546 -0.739570 6 O -0.640324 -0.610821 7 O -0.631523 -0.597758 8 O -0.515889 -0.425540 9 O -0.515160 -0.476074 10 O -0.504395 -0.468850 11 O -0.454134 -0.417118 12 O -0.439961 -0.401996 13 O -0.432634 -0.401561 14 O -0.327790 -0.341974 15 O -0.316468 -0.323043 16 V -0.028799 -0.272470 17 V 0.008421 -0.237650 18 V 0.072591 -0.207119 19 V 0.130322 -0.222843 20 V 0.143673 -0.199301 21 V 0.151702 -0.205434 22 V 0.155198 -0.205128 23 V 0.160924 -0.202045 24 V 0.164187 -0.219420 25 V 0.176451 -0.176231 26 V 0.184974 -0.193044 27 V 0.190348 -0.176880 28 V 0.196240 -0.161673 29 V 0.202501 -0.121504 30 V 0.216169 -0.140014 Total kinetic energy from orbitals=-1.841799434580D+01 Leave Link 601 at Wed May 5 13:51:35 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 13:51:35 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 13:51:35 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 13:51:35 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-2.09478228D-01 2.94495755D-01 3.59618042D-01 Cartesian Forces: Max 0.171240732 RMS 0.034630383 Leave Link 716 at Wed May 5 13:51:35 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.229262012134 ONIOM: gridpoint 2 method: high system: model energy: -230.523424451475 ONIOM: gridpoint 3 method: low system: real energy: 0.160271715194 ONIOM: extrapolated energy = -230.592414748415 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=0.1581) and UGrDif(L=0.1104) is 83.35 degs Angle of Force (L=0.1593) and UGrDif(L=0.1104) is 120.09 degs Angle of Force (L=0.1593) and DerCp (L=0.1581) is 88.42 degs Conical Intersection: SCoef= 1.38649768 EDif= -0.07651408 (' Scaled Projected Gradient of iVec State. ') 0.0648810055 -0.0229559806 0.0497940905 -0.0809221723 -0.0930743070 0.0088662551 -0.0176476320 0.0187682370 0.0179542005 -0.0298323686 0.0139944242 -0.0825677952 0.0675358316 0.0392248571 0.0246212257 0.0066761461 0.0037462213 -0.0013245321 0.0004043691 -0.0289022827 -0.0214947879 -0.0111794319 0.0128816374 0.0057307827 -0.0072065488 0.0024306618 0.0107578937 -0.0029728989 0.0023558003 0.0040839492 0.0001035487 0.0042291928 0.0051536206 0.0000045892 -0.0001091991 0.0003594279 -0.0007069987 -0.0003313207 0.0000226602 0.0014014831 0.0010666095 -0.0009420963 0.0000029176 0.0000379931 -0.0000500965 0.0002757144 -0.0002361243 -0.0002190325 0.0018019126 -0.0001133238 -0.0002042768 0.0018826915 -0.0009096516 -0.0030492648 -0.0000357659 -0.0000066838 -0.0000333955 0.0000607238 -0.0000610004 -0.0000804828 -0.0000615871 -0.0000001008 0.0000426760 -0.0000133813 0.0000048658 -0.0000110319 0.0069185414 0.0382834382 -0.0244033227 0.0006320172 0.0020296759 0.0005760070 0.0003742249 0.0001390806 0.0000188474 -0.0009180967 0.0053808549 0.0037392867 -0.0004585137 0.0001040089 0.0004495682 0.0000734656 0.0001361765 0.0001011910 -0.0008266839 0.0013928447 0.0005998442 -0.0002248193 0.0006170859 0.0014336229 -0.0000555486 0.0000380943 0.0000157949 0.0000876821 -0.0001272545 0.0000523241 -0.0000369743 -0.0000101812 0.0000137785 -0.0000174422 -0.0000243495 -0.0000069320 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 13:51:35 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.064881005 0.022955981 -0.049794091 2 6 0.080922172 0.093074307 -0.008866255 3 6 0.017647632 -0.018768237 -0.017954200 4 6 0.029832369 -0.013994424 0.082567795 5 6 -0.067535832 -0.039224857 -0.024621226 6 6 -0.006676146 -0.003746221 0.001324532 7 1 -0.000404369 0.028902283 0.021494788 8 1 0.011179432 -0.012881637 -0.005730783 9 1 0.007206549 -0.002430662 -0.010757894 10 1 0.002972899 -0.002355800 -0.004083949 11 6 -0.000103549 -0.004229193 -0.005153621 12 1 -0.000004589 0.000109199 -0.000359428 13 1 0.000706999 0.000331321 -0.000022660 14 6 -0.001401483 -0.001066610 0.000942096 15 1 -0.000002918 -0.000037993 0.000050097 16 1 -0.000275714 0.000236124 0.000219033 17 6 -0.001801913 0.000113324 0.000204277 18 1 -0.001882691 0.000909652 0.003049265 19 1 0.000035766 0.000006684 0.000033395 20 6 -0.000060724 0.000061000 0.000080483 21 1 0.000061587 0.000000101 -0.000042676 22 1 0.000013381 -0.000004866 0.000011032 23 6 -0.006918541 -0.038283438 0.024403323 24 1 -0.000632017 -0.002029676 -0.000576007 25 1 -0.000374225 -0.000139081 -0.000018847 26 6 0.000918097 -0.005380855 -0.003739287 27 1 0.000458514 -0.000104009 -0.000449568 28 1 -0.000073466 -0.000136177 -0.000101191 29 6 0.000826684 -0.001392845 -0.000599844 30 1 0.000224819 -0.000617086 -0.001433623 31 1 0.000055549 -0.000038094 -0.000015795 32 6 -0.000087682 0.000127255 -0.000052324 33 1 0.000036974 0.000010181 -0.000013779 34 1 0.000017442 0.000024349 0.000006932 ------------------------------------------------------------------- Cartesian Forces: Max 0.093074307 RMS 0.020344439 Leave Link 716 at Wed May 5 13:51:36 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091081458 RMS 0.015949318 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. ITU= 0 Eigenvalues --- 0.00463 0.00500 0.00533 0.00656 0.00858 Eigenvalues --- 0.01100 0.01184 0.01271 0.01521 0.01525 Eigenvalues --- 0.01634 0.01799 0.01996 0.02468 0.02737 Eigenvalues --- 0.03387 0.03529 0.03617 0.04008 0.04075 Eigenvalues --- 0.04401 0.04707 0.04776 0.04880 0.04905 Eigenvalues --- 0.04954 0.05114 0.05312 0.06062 0.06319 Eigenvalues --- 0.06774 0.07054 0.08308 0.08363 0.08509 Eigenvalues --- 0.08557 0.08575 0.08646 0.08660 0.08675 Eigenvalues --- 0.08950 0.09216 0.09368 0.12247 0.12359 Eigenvalues --- 0.12436 0.12560 0.12760 0.13019 0.13999 Eigenvalues --- 0.14795 0.15704 0.15844 0.17488 0.19782 Eigenvalues --- 0.20779 0.21634 0.21947 0.21955 0.22228 Eigenvalues --- 0.22842 0.23472 0.24049 0.29234 0.29298 Eigenvalues --- 0.29577 0.29699 0.30443 0.30478 0.30618 Eigenvalues --- 0.31164 0.31192 0.31212 0.31238 0.31264 Eigenvalues --- 0.31278 0.31279 0.31286 0.31292 0.31300 Eigenvalues --- 0.31310 0.31319 0.31322 0.31356 0.31357 Eigenvalues --- 0.31418 0.31891 0.33277 0.35487 0.36461 Eigenvalues --- 0.36721 0.36722 0.36745 0.36747 0.37498 Eigenvalues --- 0.39699 Angle between quadratic step and forces= 59.85 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.210 Iteration 1 RMS(Cart)= 0.12712781 RMS(Int)= 0.02223848 Iteration 2 RMS(Cart)= 0.02901511 RMS(Int)= 0.00289717 Iteration 3 RMS(Cart)= 0.00158078 RMS(Int)= 0.00247555 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00247555 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00247555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78674 0.09108 0.00000 0.04973 0.05076 2.83750 R2 2.72484 -0.03838 0.00000 -0.01530 -0.01212 2.71272 R3 2.77505 0.01473 0.00000 0.00750 0.00908 2.78413 R4 3.02356 -0.05473 0.00000 -0.06372 -0.06387 2.95969 R5 2.02967 -0.00263 0.00000 -0.00151 -0.00151 2.02816 R6 3.04550 -0.02444 0.00000 -0.03623 -0.03899 3.00651 R7 2.02969 0.00394 0.00000 0.00225 0.00225 2.03195 R8 2.74959 0.07414 0.00000 0.04756 0.04685 2.79644 R9 2.83877 -0.02797 0.00000 -0.01849 -0.01710 2.82167 R10 2.70737 -0.03950 0.00000 -0.00937 -0.00644 2.70092 R11 2.02932 0.00096 0.00000 0.00055 0.00055 2.02987 R12 2.02930 -0.00034 0.00000 -0.00019 -0.00019 2.02910 R13 2.12309 -0.00027 0.00000 -0.00018 -0.00018 2.12291 R14 2.12348 -0.00049 0.00000 -0.00033 -0.00033 2.12315 R15 2.88775 0.00056 0.00000 0.00042 0.00062 2.88836 R16 2.12108 -0.00004 0.00000 -0.00003 -0.00003 2.12105 R17 2.12036 0.00008 0.00000 0.00005 0.00005 2.12041 R18 2.87415 -0.00577 0.00000 -0.00606 -0.00722 2.86692 R19 2.12125 -0.00175 0.00000 -0.00117 -0.00117 2.12007 R20 2.12039 0.00002 0.00000 0.00001 0.00001 2.12040 R21 2.86890 -0.01435 0.00000 -0.00682 -0.00800 2.86090 R22 2.12400 0.00006 0.00000 0.00004 0.00004 2.12404 R23 2.12185 -0.00001 0.00000 -0.00001 -0.00001 2.12185 R24 2.86570 -0.00768 0.00000 -0.00712 -0.00848 2.85723 R25 2.12261 -0.00086 0.00000 -0.00058 -0.00058 2.12203 R26 2.12103 -0.00035 0.00000 -0.00023 -0.00023 2.12079 R27 2.89015 -0.00449 0.00000 -0.00282 -0.00320 2.88695 R28 2.11922 -0.00013 0.00000 -0.00009 -0.00009 2.11913 R29 2.12145 0.00011 0.00000 0.00008 0.00008 2.12152 R30 2.87011 -0.01076 0.00000 -0.00346 -0.00438 2.86574 R31 2.12211 0.00083 0.00000 0.00056 0.00056 2.12267 R32 2.12183 -0.00001 0.00000 0.00000 0.00000 2.12183 R33 2.86749 -0.00251 0.00000 -0.00224 -0.00340 2.86408 R34 2.12159 -0.00002 0.00000 -0.00001 -0.00001 2.12157 R35 2.12170 0.00001 0.00000 0.00001 0.00001 2.12171 A1 2.03862 0.00033 0.00000 -0.03993 -0.04910 1.98953 A2 2.04397 0.02398 0.00000 0.04808 0.05533 2.09930 A3 2.09226 -0.02223 0.00000 0.02656 0.02601 2.11827 A4 1.92523 0.02204 0.00000 -0.03281 -0.04582 1.87941 A5 2.05214 0.00175 0.00000 0.07566 0.08024 2.13238 A6 2.12848 -0.02856 0.00000 0.02923 0.03161 2.16009 A7 1.64069 -0.07967 0.00000 -0.19933 -0.21306 1.42763 A8 2.00300 0.00439 0.00000 0.01311 0.01952 2.02252 A9 1.89171 0.01846 0.00000 0.03811 0.04191 1.93362 A10 1.93844 0.02391 0.00000 -0.02479 -0.03420 1.90424 A11 2.30308 -0.03712 0.00000 -0.00889 -0.00316 2.29992 A12 2.03575 0.01194 0.00000 0.03414 0.03803 2.07378 A13 2.06739 0.00176 0.00000 -0.02775 -0.03455 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1.24899 -0.00126 0.00000 0.07573 0.07511 1.32410 D59 -3.00034 0.00138 0.00000 0.08279 0.08276 -2.91758 D60 -0.88559 0.00383 0.00000 0.09685 0.09699 -0.78860 D61 -2.99872 -0.00396 0.00000 0.07190 0.07109 -2.92762 D62 -0.96486 -0.00131 0.00000 0.07896 0.07875 -0.88611 D63 1.14988 0.00114 0.00000 0.09302 0.09298 1.24286 D64 1.47330 -0.00821 0.00000 -0.01536 -0.01794 1.45536 D65 -0.65139 -0.00465 0.00000 -0.01068 -0.01165 -0.66304 D66 -2.68535 -0.00674 0.00000 -0.01745 -0.01891 -2.70426 D67 -0.65896 -0.00155 0.00000 0.00334 0.00223 -0.65672 D68 -2.78365 0.00201 0.00000 0.00802 0.00853 -2.77512 D69 1.46558 -0.00008 0.00000 0.00125 0.00126 1.46685 D70 -2.69700 -0.00420 0.00000 -0.00386 -0.00555 -2.70254 D71 1.46150 -0.00064 0.00000 0.00083 0.00075 1.46225 D72 -0.57246 -0.00274 0.00000 -0.00594 -0.00652 -0.57897 D73 -3.10362 0.00077 0.00000 0.07778 0.07844 -3.02519 D74 -1.08102 -0.00074 0.00000 0.07036 0.07152 -1.00950 D75 1.05449 -0.00118 0.00000 0.09255 0.09444 1.14893 D76 -0.97082 0.00031 0.00000 0.06446 0.06458 -0.90625 D77 1.05178 -0.00120 0.00000 0.05703 0.05766 1.10944 D78 -3.09590 -0.00163 0.00000 0.07922 0.08058 -3.01532 D79 1.06946 -0.00261 0.00000 0.05273 0.05256 1.12202 D80 3.09206 -0.00412 0.00000 0.04531 0.04565 3.13771 D81 -1.05562 -0.00455 0.00000 0.06750 0.06857 -0.98705 D82 -0.28227 -0.00349 0.00000 -0.06910 -0.06877 -0.35104 D83 1.75616 -0.00188 0.00000 -0.06434 -0.06462 1.69154 D84 -2.41554 -0.00295 0.00000 -0.07498 -0.07441 -2.48994 D85 -2.39550 -0.00255 0.00000 -0.05322 -0.05243 -2.44793 D86 -0.35707 -0.00094 0.00000 -0.04847 -0.04828 -0.40535 D87 1.75442 -0.00201 0.00000 -0.05910 -0.05807 1.69635 D88 1.83842 -0.00136 0.00000 -0.04631 -0.04604 1.79238 D89 -2.40633 0.00024 0.00000 -0.04155 -0.04190 -2.44823 D90 -0.29484 -0.00083 0.00000 -0.05219 -0.05169 -0.34653 D91 1.28924 -0.00542 0.00000 0.00677 0.00699 1.29623 D92 -2.86397 -0.00511 0.00000 0.00232 0.00160 -2.86237 D93 -0.83431 -0.00308 0.00000 0.00889 0.00865 -0.82566 D94 -0.85988 -0.00134 0.00000 0.00371 0.00400 -0.85588 D95 1.27010 -0.00103 0.00000 -0.00074 -0.00140 1.26870 D96 -2.98343 0.00100 0.00000 0.00584 0.00565 -2.97778 D97 -2.87900 -0.00337 0.00000 -0.00217 -0.00132 -2.88032 D98 -0.74902 -0.00306 0.00000 -0.00663 -0.00672 -0.75574 D99 1.28063 -0.00103 0.00000 -0.00005 0.00034 1.28097 Item Value Threshold Converged? Maximum Force 0.091081 0.000450 NO RMS Force 0.015949 0.000300 NO Maximum Displacement 1.218322 0.001800 NO RMS Displacement 0.146386 0.001200 NO Predicted change in Energy=-1.080005D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 13:51:44 2010, MaxMem= 117964800 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058458 -3.168084 -0.204530 2 6 0 1.239334 -2.633765 0.553527 3 6 0 2.315256 -2.188647 -0.493969 4 6 0 1.447908 -0.854974 -0.478727 5 6 0 0.261399 -1.038941 -1.343709 6 6 0 -0.411569 -2.295854 -1.243271 7 1 0 1.474691 -2.959626 1.548668 8 1 0 3.301379 -2.007020 -0.105697 9 1 0 -0.117817 -0.254145 -1.971495 10 1 0 -1.313419 -2.502418 -1.788201 11 6 0 -0.824609 -4.175043 0.409338 12 1 0 -0.230914 -4.870141 1.062319 13 1 0 -1.302074 -4.805481 -0.388710 14 6 0 -1.937842 -3.543105 1.244531 15 1 0 -2.658918 -3.034344 0.550978 16 1 0 -2.497162 -4.372739 1.752386 17 6 0 -1.451435 -2.564044 2.296420 18 1 0 -0.351181 -2.705249 2.464190 19 1 0 -1.958979 -2.775091 3.274630 20 6 0 -1.709014 -1.125612 1.900778 21 1 0 -1.398052 -0.979972 0.830518 22 1 0 -2.810729 -0.917235 1.960402 23 6 0 1.701020 0.489488 0.119512 24 1 0 1.777903 1.261356 -0.692447 25 1 0 2.681965 0.483751 0.664688 26 6 0 0.590900 0.925822 1.074050 27 1 0 0.802011 1.985291 1.374852 28 1 0 -0.382598 0.930898 0.514905 29 6 0 0.473389 0.077848 2.325789 30 1 0 0.964605 -0.920106 2.169198 31 1 0 1.025750 0.587623 3.159913 32 6 0 -0.958867 -0.141917 2.770092 33 1 0 -0.954344 -0.510963 3.830382 34 1 0 -1.501900 0.840752 2.761582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501538 0.000000 3 C 2.477137 1.566201 0.000000 4 C 2.712237 2.067160 1.590978 0.000000 5 C 2.423255 2.664456 2.502441 1.479811 0.000000 6 C 1.435512 2.463362 2.829933 2.473523 1.429267 7 H 2.263377 1.073258 2.339514 2.922432 3.677901 8 H 3.445922 2.253756 1.075260 2.213982 3.422182 9 H 3.412371 3.725613 3.441689 2.245183 1.074163 10 H 2.198448 3.466626 3.865329 3.471847 2.195311 11 C 1.473298 2.579959 3.823674 4.120175 3.753361 12 H 2.141411 2.724312 4.011910 4.616798 4.550762 13 H 2.136829 3.473171 4.465867 4.814250 4.188471 14 C 2.495122 3.376216 4.790175 4.653919 4.219773 15 H 2.823617 3.918781 5.152623 4.761929 4.012446 16 H 3.436846 4.292167 5.742450 5.737256 5.320683 17 C 2.983185 3.206676 4.702675 4.362172 4.302357 18 H 2.739359 2.487063 4.015902 3.914205 4.201420 19 H 4.040922 4.201617 5.728468 5.420463 5.410485 20 C 3.424612 3.575244 4.802042 3.962504 3.796937 21 H 2.824992 3.125310 4.123569 3.135161 2.735785 22 H 4.240930 4.618310 5.823758 4.908076 4.513306 23 C 4.022542 3.186885 2.815325 1.493162 2.559222 24 H 4.776452 4.124861 3.497237 2.152540 2.831129 25 H 4.579763 3.436924 2.935758 2.149995 3.494479 26 C 4.321843 3.655416 3.889988 2.513327 3.132798 27 H 5.441010 4.711847 4.817070 3.452541 4.102293 28 H 4.184945 3.916501 4.245916 2.743609 2.783782 29 C 4.136515 3.328728 4.059620 3.112097 3.841532 30 H 3.392506 2.371180 3.244367 2.692458 3.584569 31 H 5.134244 4.149242 4.766693 3.936877 4.848974 32 C 4.363601 3.994315 5.055995 4.105586 4.383727 33 H 4.936251 4.478425 5.674939 4.945460 5.341162 34 H 5.225256 4.945921 5.860593 4.698558 4.847255 6 7 8 9 10 6 C 0.000000 7 H 3.434166 0.000000 8 H 3.894032 2.642190 0.000000 9 H 2.187505 4.716700 4.271379 0.000000 10 H 1.073755 4.372333 4.936862 2.552997 0.000000 11 C 2.536349 2.839383 4.689282 4.641267 2.804600 12 H 3.460540 2.606855 4.694552 5.524874 3.860491 13 H 2.796694 3.856298 5.394744 4.962089 2.694958 14 C 3.174005 3.475389 5.624243 4.946976 3.266557 15 H 2.969053 4.252963 6.083729 4.533164 2.750468 16 H 4.199656 4.220665 6.532395 6.040810 4.175536 17 C 3.699008 3.045954 5.354408 5.032818 4.087416 18 H 3.730486 2.058324 4.520292 5.073231 4.364616 19 H 4.799540 3.847479 6.299834 6.104660 5.111101 20 C 3.596926 3.691012 5.468716 4.276196 3.957354 21 H 2.646753 3.561941 4.900611 3.164981 3.030296 22 H 4.233212 4.765052 6.543261 4.811577 4.336677 23 C 3.752112 3.740334 2.973957 2.869402 4.655933 24 H 4.213186 4.788656 3.653428 2.743439 4.992288 25 H 4.575638 3.754434 2.679759 3.915703 5.558504 26 C 4.093180 4.012861 4.164140 3.342147 4.855074 27 H 5.162901 4.993487 4.937349 4.130277 5.883832 28 H 3.674772 4.433325 4.752704 2.767059 4.237733 29 C 4.376735 3.291318 4.272742 4.350447 5.174492 30 H 3.928293 2.192006 3.437592 4.331337 4.832610 31 H 5.456039 3.921815 4.751302 5.324252 6.285213 32 C 4.587599 3.918363 5.467949 4.816908 5.145455 33 H 5.405775 4.135503 5.986826 5.867496 5.971876 34 H 5.202497 4.977362 6.277148 5.051386 5.649145 11 12 13 14 15 11 C 0.000000 12 H 1.123397 0.000000 13 H 1.123523 1.804730 0.000000 14 C 1.528457 2.169753 2.159923 0.000000 15 H 2.164704 3.086555 2.420943 1.122410 0.000000 16 H 2.154135 2.420637 2.489938 1.122073 1.805781 17 C 2.559162 2.886306 3.500895 1.517110 2.173882 18 H 2.570379 2.581949 3.667998 2.169577 3.015681 19 H 3.384754 3.502822 4.239583 2.170621 2.824076 20 C 3.507933 4.112091 4.353021 2.515412 2.523398 21 H 3.273333 4.068090 4.016248 2.651873 2.426596 22 H 4.118712 4.804942 4.786734 2.858251 2.547877 23 C 5.312311 5.774676 6.108482 5.546962 5.622510 24 H 6.127106 6.686539 6.810655 6.375068 6.299566 25 H 5.836576 6.107956 6.705086 6.155843 6.396480 26 C 5.335197 5.853947 6.210543 5.137597 5.149547 27 H 6.444208 6.939853 7.324746 6.171462 6.152523 28 H 5.126124 5.828784 5.879455 4.792477 4.572317 29 C 4.841969 5.155094 5.862395 4.482684 4.758891 30 H 4.110111 4.272847 5.174637 4.019867 4.496505 31 H 5.802799 5.980493 6.862729 5.432723 5.788088 32 C 4.675178 5.079616 5.643105 3.854063 4.022533 33 H 5.014564 5.214207 6.030301 4.104604 4.475211 34 H 5.581216 6.092388 6.468710 4.659366 4.608886 16 17 18 19 20 16 H 0.000000 17 C 2.158911 0.000000 18 H 2.809345 1.121893 0.000000 19 H 2.271419 1.122069 1.801862 0.000000 20 C 3.344702 1.513924 2.157869 2.161189 0.000000 21 H 3.683578 2.158935 2.596422 3.083954 1.123994 22 H 3.475932 2.161613 3.082236 2.429877 1.122833 23 C 6.628142 4.899077 4.462667 5.831625 4.172504 24 H 7.483075 5.830577 5.498301 6.781954 4.957925 25 H 7.182753 5.388561 4.754777 6.242613 4.837216 26 C 6.170171 4.224273 4.000585 5.004117 3.190840 27 H 7.172978 5.159821 4.951533 5.821809 4.032314 28 H 5.842200 4.065811 4.125805 4.882153 2.812339 29 C 5.381514 3.268853 2.905977 3.867296 2.528208 30 H 4.906958 2.925058 2.237197 3.634597 2.694907 31 H 6.244776 4.100618 3.636341 4.497735 3.464034 32 C 4.615401 2.516681 2.652080 2.861536 1.511979 33 H 4.648835 2.610609 2.654276 2.538588 2.161179 34 H 5.402731 3.436794 3.739882 3.680551 2.156494 21 22 23 24 25 21 H 0.000000 22 H 1.810036 0.000000 23 C 3.502727 5.071847 0.000000 24 H 4.174885 5.730568 1.122928 0.000000 25 H 4.337802 5.814751 1.122275 1.806603 0.000000 26 C 2.765373 3.969075 1.527710 2.154547 2.176133 27 H 3.732206 4.671126 2.149773 2.397951 2.508622 28 H 2.186820 3.376518 2.166251 2.496931 3.100632 29 C 2.618609 3.450961 2.558160 3.494595 2.793174 30 H 2.716211 3.781105 2.594316 3.689071 2.680241 31 H 3.709212 4.292085 3.116033 3.982502 2.996662 32 C 2.158047 2.164742 3.807788 4.631227 4.252040 33 H 3.068555 2.666092 4.671448 5.573354 4.922786 34 H 2.656092 2.333547 4.166848 4.781666 4.693521 26 27 28 29 30 26 C 0.000000 27 H 1.121394 0.000000 28 H 1.122661 1.804038 0.000000 29 C 1.516482 2.156528 2.177087 0.000000 30 H 2.178636 3.016414 2.824510 1.123266 0.000000 31 H 2.157381 2.278152 3.016181 1.122825 1.805132 32 C 2.533457 3.093930 2.562984 1.515606 2.160185 33 H 3.471239 3.917359 3.660362 2.156136 2.570855 34 H 2.689761 2.922498 2.511677 2.161875 3.087910 31 32 33 34 31 H 0.000000 32 C 2.150092 0.000000 33 H 2.361609 1.122689 0.000000 34 H 2.571333 1.122762 1.808116 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8690541 0.7424162 0.4920448 Leave Link 202 at Wed May 5 13:51:44 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:51:44 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 440.679813611 ECS= 5.373511726 EG= 0.634904022 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 446.688229359 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 522.6962586019 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 13:51:44 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 13:51:44 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 13:51:44 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:51:45 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.295376494880657 DIIS: error= 2.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.295376494880657 IErMin= 1 ErrMin= 2.55D-02 ErrMax= 2.55D-02 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02 IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.58D-03 MaxDP=5.37D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.228561044293883 Delta-E= -0.066815450587 Rises=F Damp=F DIIS: error= 1.23D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.228561044293883 IErMin= 2 ErrMin= 1.23D-02 ErrMax= 1.23D-02 EMaxC= 1.00D-01 BMatC= 2.93D-03 BMatP= 1.63D-02 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01 Coeff-Com: -0.594D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.521D+00 0.152D+01 RMSDP=2.66D-03 MaxDP=4.19D-02 DE=-6.68D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.210051335872436 Delta-E= -0.018509708421 Rises=F Damp=F DIIS: error= 2.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210051335872436 IErMin= 3 ErrMin= 2.97D-03 ErrMax= 2.97D-03 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 2.93D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.97D-02 Coeff-Com: 0.270D+00-0.932D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.262D+00-0.905D+00 0.164D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=1.49D-02 DE=-1.85D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.208249920209255 Delta-E= -0.001801415663 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.208249920209255 IErMin= 4 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: -0.147D+00 0.535D+00-0.116D+01 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.147D+00 0.533D+00-0.115D+01 0.177D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=3.60D-04 MaxDP=4.92D-03 DE=-1.80D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.208071538881541 Delta-E= -0.000178381328 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.208071538881541 IErMin= 5 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.50D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.309D-01-0.115D+00 0.282D+00-0.694D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.308D-01-0.115D+00 0.282D+00-0.693D+00 0.150D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.05D-03 DE=-1.78D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.208046409638769 Delta-E= -0.000025129243 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.208046409638769 IErMin= 6 ErrMin= 6.61D-05 ErrMax= 6.61D-05 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.107D-01-0.353D-01 0.149D+00-0.701D+00 0.158D+01 Coeff: -0.262D-02 0.107D-01-0.353D-01 0.149D+00-0.701D+00 0.158D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=7.66D-05 MaxDP=9.83D-04 DE=-2.51D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.208038437859386 Delta-E= -0.000007971779 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.208038437859386 IErMin= 7 ErrMin= 5.51D-05 ErrMax= 5.51D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.219D-02 0.867D-02-0.351D-01 0.190D+00-0.748D+00 Coeff-Com: 0.159D+01 Coeff: 0.523D-03-0.219D-02 0.867D-02-0.351D-01 0.190D+00-0.748D+00 Coeff: 0.159D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.63D-05 MaxDP=6.53D-04 DE=-7.97D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.208033979847869 Delta-E= -0.000004458012 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.208033979847869 IErMin= 8 ErrMin= 4.72D-05 ErrMax= 4.72D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-04-0.722D-04-0.190D-04-0.660D-02 0.442D-01-0.447D-01 Coeff-Com: -0.742D+00 0.175D+01 Coeff: 0.469D-04-0.722D-04-0.190D-04-0.660D-02 0.442D-01-0.447D-01 Coeff: -0.742D+00 0.175D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=7.43D-04 DE=-4.46D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.208029880112690 Delta-E= -0.000004099735 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.208029880112690 IErMin= 9 ErrMin= 3.86D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-03-0.106D-02 0.267D-02-0.108D-01 0.449D-01-0.198D-01 Coeff-Com: -0.170D+00-0.714D+00 0.187D+01 Coeff: 0.293D-03-0.106D-02 0.267D-02-0.108D-01 0.449D-01-0.198D-01 Coeff: -0.170D+00-0.714D+00 0.187D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=9.24D-04 DE=-4.10D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.208025955560970 Delta-E= -0.000003924552 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.208025955560970 IErMin=10 ErrMin= 2.87D-05 ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-03-0.233D-02 0.459D-02-0.723D-02 0.159D-01-0.708D-02 Coeff-Com: -0.151D-01-0.271D+00-0.718D-01 0.135D+01 Coeff: 0.650D-03-0.233D-02 0.459D-02-0.723D-02 0.159D-01-0.708D-02 Coeff: -0.151D-01-0.271D+00-0.718D-01 0.135D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.56D-05 MaxDP=6.92D-04 DE=-3.92D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.208023743318563 Delta-E= -0.000002212242 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.208023743318563 IErMin=11 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 7.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-04-0.193D-03 0.470D-03-0.159D-02 0.318D-02 0.384D-01 Coeff-Com: -0.175D+00 0.904D-01-0.484D+00-0.131D+00 0.166D+01 Coeff: 0.553D-04-0.193D-03 0.470D-03-0.159D-02 0.318D-02 0.384D-01 Coeff: -0.175D+00 0.904D-01-0.484D+00-0.131D+00 0.166D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=8.88D-05 MaxDP=1.10D-03 DE=-2.21D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.208021722194872 Delta-E= -0.000002021124 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.208021722194872 IErMin=12 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.586D-03 0.141D-02-0.347D-02 0.803D-02 0.171D-01 Coeff-Com: -0.137D+00 0.150D+00-0.348D+00-0.340D+00 0.136D+01 0.289D+00 Coeff: 0.158D-03-0.586D-03 0.141D-02-0.347D-02 0.803D-02 0.171D-01 Coeff: -0.137D+00 0.150D+00-0.348D+00-0.340D+00 0.136D+01 0.289D+00 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=5.48D-05 DE=-2.02D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.208021547600083 Delta-E= -0.000000174595 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.208021547600083 IErMin=13 ErrMin= 7.69D-06 ErrMax= 7.69D-06 EMaxC= 1.00D-01 BMatC= 6.04D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-03 0.112D-02-0.243D-02 0.444D-02-0.888D-02 0.150D-01 Coeff-Com: -0.769D-02-0.100D+00 0.974D-01 0.166D-01-0.537D+00 0.112D-01 Coeff-Com: 0.151D+01 Coeff: -0.315D-03 0.112D-02-0.243D-02 0.444D-02-0.888D-02 0.150D-01 Coeff: -0.769D-02-0.100D+00 0.974D-01 0.166D-01-0.537D+00 0.112D-01 Coeff: 0.151D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=6.75D-04 DE=-1.75D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.208021163067997 Delta-E= -0.000000384532 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.208021163067997 IErMin=14 ErrMin= 6.11D-06 ErrMax= 6.11D-06 EMaxC= 1.00D-01 BMatC= 8.66D-09 BMatP= 6.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.825D-03-0.199D-02 0.428D-02-0.929D-02 0.146D-01 Coeff-Com: -0.654D-02-0.521D-01 0.499D-01 0.185D-01-0.419D+00-0.122D+00 Coeff-Com: 0.123D+01 0.291D+00 Coeff: -0.222D-03 0.825D-03-0.199D-02 0.428D-02-0.929D-02 0.146D-01 Coeff: -0.654D-02-0.521D-01 0.499D-01 0.185D-01-0.419D+00-0.122D+00 Coeff: 0.123D+01 0.291D+00 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=3.30D-05 DE=-3.85D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.208021128988094 Delta-E= -0.000000034080 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.208021128988094 IErMin=15 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 6.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D-04-0.343D-03 0.846D-03-0.218D-02 0.437D-02-0.879D-02 Coeff-Com: 0.151D-01 0.186D-01-0.208D-01-0.152D-01 0.168D+00 0.323D-01 Coeff-Com: -0.611D+00-0.824D-01 0.150D+01 Coeff: 0.915D-04-0.343D-03 0.846D-03-0.218D-02 0.437D-02-0.879D-02 Coeff: 0.151D-01 0.186D-01-0.208D-01-0.152D-01 0.168D+00 0.323D-01 Coeff: -0.611D+00-0.824D-01 0.150D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=6.51D-06 MaxDP=8.01D-05 DE=-3.41D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.208021123327171 Delta-E= -0.000000005661 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.208021123327171 IErMin=16 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-04-0.250D-03 0.583D-03-0.135D-02 0.274D-02-0.555D-02 Coeff-Com: 0.859D-02 0.143D-01-0.121D-01-0.129D-01 0.110D+00 0.196D-01 Coeff-Com: -0.384D+00-0.731D-01 0.843D+00 0.489D+00 Coeff: 0.671D-04-0.250D-03 0.583D-03-0.135D-02 0.274D-02-0.555D-02 Coeff: 0.859D-02 0.143D-01-0.121D-01-0.129D-01 0.110D+00 0.196D-01 Coeff: -0.384D+00-0.731D-01 0.843D+00 0.489D+00 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=2.87D-06 DE=-5.66D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.208021122933587 Delta-E= -0.000000000394 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.208021122933587 IErMin=17 ErrMin= 3.37D-07 ErrMax= 3.37D-07 EMaxC= 1.00D-01 BMatC= 9.11D-12 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-05 0.434D-04-0.128D-03 0.433D-03-0.978D-03 0.166D-02 Coeff-Com: -0.256D-02-0.333D-02 0.390D-02 0.414D-02-0.431D-01-0.887D-02 Coeff-Com: 0.155D+00 0.317D-01-0.445D+00-0.151D+00 0.146D+01 Coeff: -0.973D-05 0.434D-04-0.128D-03 0.433D-03-0.978D-03 0.166D-02 Coeff: -0.256D-02-0.333D-02 0.390D-02 0.414D-02-0.431D-01-0.887D-02 Coeff: 0.155D+00 0.317D-01-0.445D+00-0.151D+00 0.146D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=3.82D-06 DE=-3.94D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.208021122840819 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.208021122840819 IErMin=18 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 9.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-04 0.465D-04-0.898D-04 0.108D-03 0.678D-04-0.436D-03 Coeff-Com: 0.555D-03-0.871D-03 0.403D-04 0.106D-04 0.192D-02-0.210D-03 Coeff-Com: -0.390D-02-0.394D-02 0.247D-01 0.293D-01-0.383D+00 0.134D+01 Coeff: -0.138D-04 0.465D-04-0.898D-04 0.108D-03 0.678D-04-0.436D-03 Coeff: 0.555D-03-0.871D-03 0.403D-04 0.106D-04 0.192D-02-0.210D-03 Coeff: -0.390D-02-0.394D-02 0.247D-01 0.293D-01-0.383D+00 0.134D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=9.83D-08 MaxDP=1.60D-06 DE=-9.28D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.208021122825812 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.51D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.208021122825812 IErMin=19 ErrMin= 6.51D-08 ErrMax= 6.51D-08 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-05-0.240D-04 0.483D-04-0.800D-04 0.355D-04 0.562D-04 Coeff-Com: -0.174D-04 0.473D-03-0.333D-03-0.192D-03 0.276D-02 0.786D-03 Coeff-Com: -0.115D-01-0.166D-02 0.359D-01 0.471D-02-0.254D-01-0.627D+00 Coeff-Com: 0.162D+01 Coeff: 0.692D-05-0.240D-04 0.483D-04-0.800D-04 0.355D-04 0.562D-04 Coeff: -0.174D-04 0.473D-03-0.333D-03-0.192D-03 0.276D-02 0.786D-03 Coeff: -0.115D-01-0.166D-02 0.359D-01 0.471D-02-0.254D-01-0.627D+00 Coeff: 0.162D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.46D-08 MaxDP=7.55D-07 DE=-1.50D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.208021122821606 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.208021122821606 IErMin=20 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 3.47D-14 BMatP= 2.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-05 0.591D-05-0.107D-04 0.156D-04-0.222D-05-0.820D-05 Coeff-Com: 0.452D-04-0.168D-03 0.688D-05 0.116D-03-0.947D-03-0.354D-03 Coeff-Com: 0.410D-02 0.870D-03-0.141D-01-0.294D-02 0.394D-01 0.135D+00 Coeff-Com: -0.734D+00 0.157D+01 Coeff: -0.176D-05 0.591D-05-0.107D-04 0.156D-04-0.222D-05-0.820D-05 Coeff: 0.452D-04-0.168D-03 0.688D-05 0.116D-03-0.947D-03-0.354D-03 Coeff: 0.410D-02 0.870D-03-0.141D-01-0.294D-02 0.394D-01 0.135D+00 Coeff: -0.734D+00 0.157D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=3.31D-07 DE=-4.21D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.208021122820810 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.58D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.208021122820810 IErMin=20 ErrMin= 6.58D-09 ErrMax= 6.58D-09 EMaxC= 1.00D-01 BMatC= 3.39D-15 BMatP= 3.47D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.07D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.10D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.10D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.11D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.17D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.151D-04 0.159D-04 0.380D-04-0.159D-04-0.912D-04 0.285D-04 Coeff-Com: 0.160D-03 0.753D-06 0.432D-04-0.290D-03 0.138D-02-0.412D-01 Coeff-Com: 0.176D+00-0.595D+00 0.146D+01 Coeff: -0.151D-04 0.159D-04 0.380D-04-0.159D-04-0.912D-04 0.285D-04 Coeff: 0.160D-03 0.753D-06 0.432D-04-0.290D-03 0.138D-02-0.412D-01 Coeff: 0.176D+00-0.595D+00 0.146D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=8.83D-08 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 22 Pass 2 IDiag 1: RMSDP=5.42D-09 MaxDP=8.83D-08 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.208021122821 A.U. after 22 cycles Convg = 0.5417D-08 -V/T = 1.0040 KE=-5.199281871667D+01 PE=-9.421871306179D+02 EE= 4.716917118554D+02 Leave Link 502 at Wed May 5 13:51:45 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 13:51:45 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 13:51:45 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 13:51:46 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 7.79352593D-02 6.37315688D-01 5.48221767D-01 Cartesian Forces: Max 0.135647785 RMS 0.031639224 Leave Link 716 at Wed May 5 13:51:46 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:51:46 2010, MaxMem= 117964800 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 198.5686919479 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 13:51:46 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 2.432D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 13:51:47 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 13:51:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.806953988217 Leave Link 401 at Wed May 5 13:51:48 2010, MaxMem= 117964800 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:51:51 2010, MaxMem= 117964800 cpu: 1.9 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 -0.012263 CU -0.012931 UV -0.012460 TOTAL -230.499617 ITN= 1 MaxIt= 64 E= -230.4619641949 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5030224789 DE=-4.11D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5179585546 DE=-1.49D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5230065375 DE=-5.05D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5243934227 DE=-1.39D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5251363286 DE=-7.43D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5252759163 DE=-1.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5252784846 DE=-2.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5252647438 DE= 1.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5252546682 DE= 1.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5252489185 DE= 5.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5252461181 DE= 2.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5252450423 DE= 1.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5252448556 DE= 1.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5252450779 DE=-2.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5252454474 DE=-3.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5252458352 DE=-3.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5252461844 DE=-3.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5252464757 DE=-2.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5252467082 DE=-2.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5252468884 DE=-1.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5252470255 DE=-1.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5252471283 DE=-1.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5252472047 DE=-7.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5252472610 DE=-5.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5252473023 DE=-4.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -230.5252473325 DE=-3.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -230.5252473545 DE=-2.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -230.5252473705 DE=-1.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -230.5252473821 DE=-1.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 31 MaxIt= 64 E= -230.5252473905 DE=-8.43D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5311694661 ( 9) 0.8300595 ( 22)-0.2766314 ( 20) 0.2013873 ( 64)-0.1462476 ( 1) 0.1405624 ( 2)-0.1220787 ( 23)-0.1194326 ( 38) 0.1103355 ( 7)-0.1094626 ( 6) 0.1079229 ( 21)-0.0844255 ( 152)-0.0815655 ( 131) 0.0804278 ( 53) 0.0774092 ( 78) 0.0765731 ( 68)-0.0713117 ( 96) 0.0578541 ( 14)-0.0514748 ( 48) 0.0506255 ( 106)-0.0468885 ( 109) 0.0458626 ( 26)-0.0453995 ( 19) 0.0446921 ( 13)-0.0445649 ( 45)-0.0414168 ( 5) 0.0411516 ( 108) 0.0403322 ( 4)-0.0379448 ( 81) 0.0374165 ( 77)-0.0357812 ( 128)-0.0327650 ( 105) 0.0308542 ( 166)-0.0303359 ( 30)-0.0296447 ( 154)-0.0293091 ( 168) 0.0284593 ( 52) 0.0281331 ( 75)-0.0269108 ( 36)-0.0264947 ( 11)-0.0263483 ( 66)-0.0249258 ( 56) 0.0243755 ( 46)-0.0243715 ( 169) 0.0241895 ( 100) 0.0227275 ( 70)-0.0226660 ( 33)-0.0225821 ( 156) 0.0211318 ( 41)-0.0207167 ( 116)-0.0206227 ( ( 2) EIGENVALUE -230.5252473966 ( 1) 0.7487051 ( 5) 0.3191649 ( 14)-0.3106931 ( 13)-0.2285666 ( 11)-0.1575405 ( 4)-0.1522560 ( 9)-0.1480350 ( 47) 0.1186915 ( 52) 0.1042900 ( 30)-0.0753877 ( 17)-0.0747969 ( 101)-0.0677217 ( 67) 0.0647151 ( 32) 0.0622655 ( 37)-0.0613409 ( 41)-0.0605215 ( 20)-0.0585587 ( 88) 0.0580344 ( 28)-0.0579584 ( 69)-0.0571454 ( 49) 0.0569003 ( 125) 0.0548323 ( 73) 0.0512255 ( 59)-0.0450709 ( 58)-0.0424279 ( 25)-0.0423450 ( 64) 0.0414819 ( 57)-0.0410045 ( 55)-0.0383309 ( 91)-0.0364371 ( 7) 0.0344524 ( 160) 0.0341302 ( 65)-0.0340607 ( 80)-0.0327848 ( 123) 0.0321831 ( 162) 0.0313015 ( 29)-0.0306040 ( 112)-0.0304340 ( 24)-0.0298299 ( 139)-0.0295685 ( 35) 0.0291158 ( 115) 0.0284680 ( 63)-0.0282343 ( 21) 0.0280557 ( 2) 0.0268284 ( 146) 0.0265419 ( 22) 0.0265046 ( 158) 0.0262848 ( 144)-0.0251482 ( 23) 0.0241434 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191291D+01 2 -0.717584D-03 0.174065D+01 3 0.912580D-02 -0.964182D-01 0.155882D+01 4 -0.260349D-01 0.324823D+00 0.142468D+00 0.219386D+00 5 0.360546D-01 0.298004D+00 0.435036D+00 0.570310D-01 0.469660D+00 6 0.285654D-02 0.479494D-01 -0.900333D-01 -0.103596D-02 0.559597D-01 6 6 0.985727D-01 Density Matrix for State 1 1 2 3 4 5 1 0.190224D+01 2 0.717617D-03 0.100770D+01 3 -0.912583D-02 0.964184D-01 0.176114D+01 4 0.260348D-01 -0.324823D+00 -0.142468D+00 0.184713D+00 5 -0.360547D-01 -0.298003D+00 -0.435036D+00 -0.570309D-01 0.103362D+01 6 -0.285656D-02 -0.479495D-01 0.900334D-01 0.103590D-02 -0.559597D-01 6 6 0.110582D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190758D+01 2 0.160932D-07 0.137418D+01 3 -0.133611D-07 0.125786D-06 0.165998D+01 4 -0.609819D-07 0.207911D-07 -0.140065D-06 0.202049D+00 5 -0.231353D-07 0.348870D-06 -0.208438D-07 0.205114D-07 0.751640D+00 6 -0.764839D-08 -0.274203D-07 0.100888D-07 -0.290793D-07 -0.114149D-07 6 6 0.104577D+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 Wed May 5 13:57:34 2010, MaxMem= 117964800 cpu: 343.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:57:34 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 13:57:35 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0059221 Derivative Coupling -0.0365529103 0.0119345972 -0.0434065355 0.0511163050 0.0402803172 0.0028876759 -0.0010168382 -0.0395175135 0.0123753010 -0.0360659736 0.0070998182 -0.0082947666 0.0299907455 0.0293381778 0.0078361089 -0.0052009180 -0.0414897423 0.0235502416 -0.0043224311 0.0039642671 0.0030724346 0.0002686092 -0.0026781648 0.0003007845 -0.0036038666 0.0011630315 0.0029657360 -0.0000234622 -0.0007564818 0.0003460356 0.0049044403 -0.0057025422 -0.0041166360 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005063000 -0.0036357644 0.0024836202 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.0004885923 -0.0140570859 0.0051501279 -0.0160964926 0.0827596108 -0.0032998391 0.0394013378 -0.0106242368 -0.0645889281 0.0393722135 -0.0574043192 0.1072914242 -0.0590443393 -0.0432996429 -0.0263624757 -0.0047140897 0.0393719228 -0.0132358627 -0.0005545508 0.0175653917 0.0000160181 0.0002952372 -0.0000965772 -0.0041817984 0.0098568298 -0.0050854206 -0.0120105702 0.0009058048 0.0000133687 -0.0012863046 0.0008067996 -0.0032638258 -0.0028561137 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0107173426 -0.0058791856 0.0153643224 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0075889600 -0.0382571310 -0.0187160612 -0.0011186598 0.0058064785 0.0855397158 0.0358106395 -0.0785676015 -0.0689608586 -0.0123059588 0.0772034807 0.0078407425 0.0311833180 0.0393041416 -0.0068092805 -0.0181130181 -0.0271964063 -0.0109039951 -0.0043674334 -0.0048473720 -0.0000454393 -0.0094986807 0.0100721268 0.0065674618 -0.0027553250 -0.0006757965 0.0009832707 -0.0026011986 0.0014591029 0.0038763668 0.0039479957 0.0070233049 0.0005198708 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0125927189 0.0086756720 0.0001082065 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0071003678 -0.0523142169 -0.0135659333 -0.0172151524 0.0885660893 0.0822398767 0.0752119773 -0.0891918382 -0.1335497867 0.0270662547 0.0197991614 0.1151321668 -0.0278610214 -0.0039955013 -0.0331717563 -0.0228271078 0.0121755165 -0.0241398579 -0.0049219842 0.0127180198 -0.0000294213 -0.0092034434 0.0099755495 0.0023856633 0.0071015048 -0.0057612172 -0.0110272996 -0.0016953937 0.0014724716 0.0025900622 0.0047547953 0.0037594790 -0.0023362429 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0233100615 0.0027964864 0.0154725289 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.255 and it is: 1.829 rad or :104.80 degrees. The length**2 of DerCp is:0.0150 and GrDif is:0.0383 But the length of DerCp is:0.1226 and GrDif is:0.1958 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1226) and UGrDif(L=0.1958) is 104.80 degs Angle of Force (L=0.2613) and UGrDif(L=0.1958) is 43.16 degs Angle of Force (L=0.2613) and DerCp (L=0.1226) is 88.23 degs Projected Gradient of iVec State. 0.0104883539 -0.0434278787 0.0025101778 -0.0255870173 -0.0184988205 0.0842832731 0.0342402517 -0.0584371012 -0.0716900043 0.0034834657 0.0767088683 0.0063012340 0.0194381729 0.0270534249 -0.0093025058 -0.0152890973 -0.0087208149 -0.0218706823 -0.0021975353 -0.0077352932 -0.0015679228 -0.0096472513 0.0114035864 0.0066386154 -0.0014893275 -0.0009841112 0.0001466782 -0.0026372579 0.0018330511 0.0037726984 0.0014765765 0.0100193198 0.0027089960 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0122793341 0.0107857694 -0.0019305577 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.01671 MAX= 0.08428 Leave Link 1003 at Wed May 5 13:58:50 2010, MaxMem= 117964800 cpu: 75.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.133549787 RMS 0.025871623 Leave Link 716 at Wed May 5 13:58:50 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:58:51 2010, MaxMem= 117964800 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.992310828 ECS= 1.987237108 EG= 0.234135456 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.213683392 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 118.4981052269 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 13:58:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 13:58:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 13:58:53 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:58:54 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.347823807063676 DIIS: error= 2.56D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.347823807063676 IErMin= 1 ErrMin= 2.56D-02 ErrMax= 2.56D-02 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02 IDIUse=3 WtCom= 7.44D-01 WtEn= 2.56D-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=8.04D-03 MaxDP=5.46D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.297072105454973 Delta-E= -0.050751701609 Rises=F Damp=F DIIS: error= 1.25D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.297072105454973 IErMin= 2 ErrMin= 1.25D-02 ErrMax= 1.25D-02 EMaxC= 1.00D-01 BMatC= 2.29D-03 BMatP= 1.16D-02 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01 Coeff-Com: -0.637D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.558D+00 0.156D+01 RMSDP=6.35D-03 MaxDP=4.37D-02 DE=-5.08D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.281425691607410 Delta-E= -0.015646413848 Rises=F Damp=F DIIS: error= 2.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.281425691607410 IErMin= 3 ErrMin= 2.79D-03 ErrMax= 2.79D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 2.29D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02 Coeff-Com: 0.300D+00-0.994D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.291D+00-0.967D+00 0.168D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.52D-03 MaxDP=1.47D-02 DE=-1.56D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.279827299199383 Delta-E= -0.001598392408 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.279827299199383 IErMin= 4 ErrMin= 3.59D-04 ErrMax= 3.59D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 Coeff-Com: -0.178D+00 0.618D+00-0.125D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.177D+00 0.615D+00-0.124D+01 0.181D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=8.24D-04 MaxDP=5.42D-03 DE=-1.60D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.279689738412529 Delta-E= -0.000137560787 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.279689738412529 IErMin= 5 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.646D-01-0.227D+00 0.487D+00-0.950D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.645D-01-0.226D+00 0.487D+00-0.949D+00 0.162D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=2.06D-03 DE=-1.38D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.279675515203266 Delta-E= -0.000014223209 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.279675515203266 IErMin= 6 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.454D-01-0.107D+00 0.281D+00-0.834D+00 0.163D+01 Coeff: -0.127D-01 0.454D-01-0.107D+00 0.281D+00-0.834D+00 0.163D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=7.63D-04 DE=-1.42D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.279673405442551 Delta-E= -0.000002109761 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.279673405442551 IErMin= 7 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-02-0.166D-01 0.401D-01-0.115D+00 0.385D+00-0.950D+00 Coeff-Com: 0.165D+01 Coeff: 0.468D-02-0.166D-01 0.401D-01-0.115D+00 0.385D+00-0.950D+00 Coeff: 0.165D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=5.82D-05 MaxDP=2.76D-04 DE=-2.11D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.279672623406114 Delta-E= -0.000000782036 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.279672623406114 IErMin= 8 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.605D-02-0.179D-01 0.742D-01-0.310D+00 0.923D+00 Coeff-Com: -0.249D+01 0.281D+01 Coeff: -0.169D-02 0.605D-02-0.179D-01 0.742D-01-0.310D+00 0.923D+00 Coeff: -0.249D+01 0.281D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=9.33D-05 MaxDP=4.67D-04 DE=-7.82D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.279671609549865 Delta-E= -0.000001013856 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.279671609549865 IErMin= 9 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.565D-02 0.129D-01-0.317D-01 0.822D-01-0.210D+00 Coeff-Com: 0.714D+00-0.224D+01 0.267D+01 Coeff: 0.163D-02-0.565D-02 0.129D-01-0.317D-01 0.822D-01-0.210D+00 Coeff: 0.714D+00-0.224D+01 0.267D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=7.22D-04 DE=-1.01D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.279670591615840 Delta-E= -0.000001017934 Rises=F Damp=F DIIS: error= 8.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.279670591615840 IErMin=10 ErrMin= 8.02D-06 ErrMax= 8.02D-06 EMaxC= 1.00D-01 BMatC= 5.77D-09 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.227D-02 0.517D-02-0.136D-01 0.426D-01-0.762D-01 Coeff-Com: 0.913D-02 0.300D+00-0.944D+00 0.168D+01 Coeff: 0.658D-03-0.227D-02 0.517D-02-0.136D-01 0.426D-01-0.762D-01 Coeff: 0.913D-02 0.300D+00-0.944D+00 0.168D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=8.05D-05 MaxDP=4.13D-04 DE=-1.02D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.279670288551571 Delta-E= -0.000000303064 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.279670288551571 IErMin=11 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03 0.488D-03-0.824D-03 0.190D-03 0.193D-02-0.212D-01 Coeff-Com: 0.110D+00-0.252D+00 0.227D+00-0.735D+00 0.167D+01 Coeff: -0.121D-03 0.488D-03-0.824D-03 0.190D-03 0.193D-02-0.212D-01 Coeff: 0.110D+00-0.252D+00 0.227D+00-0.735D+00 0.167D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=5.70D-05 MaxDP=2.95D-04 DE=-3.03D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.279670198249335 Delta-E= -0.000000090302 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.279670198249335 IErMin=12 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.101D-02 0.235D-02-0.499D-02 0.104D-01-0.112D-01 Coeff-Com: -0.285D-01 0.925D-01-0.333D-01-0.555D-01-0.304D+00 0.133D+01 Coeff: 0.272D-03-0.101D-02 0.235D-02-0.499D-02 0.104D-01-0.112D-01 Coeff: -0.285D-01 0.925D-01-0.333D-01-0.555D-01-0.304D+00 0.133D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=7.51D-05 DE=-9.03D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.279670191038449 Delta-E= -0.000000007211 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.279670191038449 IErMin=13 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 5.11D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-04 0.170D-03-0.220D-03-0.903D-03 0.736D-02-0.248D-01 Coeff-Com: 0.610D-01-0.690D-01 0.161D-01 0.412D-01-0.533D-02-0.436D+00 Coeff-Com: 0.141D+01 Coeff: -0.484D-04 0.170D-03-0.220D-03-0.903D-03 0.736D-02-0.248D-01 Coeff: 0.610D-01-0.690D-01 0.161D-01 0.412D-01-0.533D-02-0.436D+00 Coeff: 0.141D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=2.39D-05 DE=-7.21D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.279670190225232 Delta-E= -0.000000000813 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.279670190225232 IErMin=14 ErrMin= 3.94D-07 ErrMax= 3.94D-07 EMaxC= 1.00D-01 BMatC= 8.36D-12 BMatP= 5.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04-0.589D-04 0.148D-03-0.299D-03 0.460D-03 0.657D-03 Coeff-Com: -0.655D-02 0.161D-01-0.406D-02-0.140D-01-0.126D-01 0.175D+00 Coeff-Com: -0.774D+00 0.162D+01 Coeff: 0.133D-04-0.589D-04 0.148D-03-0.299D-03 0.460D-03 0.657D-03 Coeff: -0.655D-02 0.161D-01-0.406D-02-0.140D-01-0.126D-01 0.175D+00 Coeff: -0.774D+00 0.162D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=5.33D-06 DE=-8.13D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.279670190118708 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.279670190118708 IErMin=15 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 8.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-05-0.901D-05 0.195D-04-0.797D-04 0.388D-03-0.130D-02 Coeff-Com: 0.352D-02-0.762D-02 0.312D-02 0.504D-02 0.479D-02-0.736D-01 Coeff-Com: 0.323D+00-0.961D+00 0.170D+01 Coeff: 0.410D-05-0.901D-05 0.195D-04-0.797D-04 0.388D-03-0.130D-02 Coeff: 0.352D-02-0.762D-02 0.312D-02 0.504D-02 0.479D-02-0.736D-01 Coeff: 0.323D+00-0.961D+00 0.170D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=2.28D-06 DE=-1.07D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.279670190103303 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.279670190103303 IErMin=16 ErrMin= 4.20D-08 ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 8.87D-14 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-06-0.220D-05 0.162D-04-0.108D-03 0.454D-03-0.125D-02 Coeff-Com: 0.238D-02-0.103D-02 0.170D-03-0.152D-02-0.146D-02 0.226D-01 Coeff-Com: -0.102D+00 0.342D+00-0.848D+00 0.159D+01 Coeff: -0.173D-06-0.220D-05 0.162D-04-0.108D-03 0.454D-03-0.125D-02 Coeff: 0.238D-02-0.103D-02 0.170D-03-0.152D-02-0.146D-02 0.226D-01 Coeff: -0.102D+00 0.342D+00-0.848D+00 0.159D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=6.72D-07 DE=-1.54D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.279670190102252 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.279670190102252 IErMin=17 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 8.05D-15 BMatP= 8.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.06D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.06D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.197D-05 0.296D-04-0.138D-03 0.449D-03-0.103D-02 0.991D-03 Coeff-Com: -0.330D-03-0.366D-04 0.110D-03-0.745D-03 0.678D-02-0.337D-01 Coeff-Com: 0.153D+00-0.570D+00 0.145D+01 Coeff: -0.197D-05 0.296D-04-0.138D-03 0.449D-03-0.103D-02 0.991D-03 Coeff: -0.330D-03-0.366D-04 0.110D-03-0.745D-03 0.678D-02-0.337D-01 Coeff: 0.153D+00-0.570D+00 0.145D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.69D-07 DE=-1.05D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.279670190102010 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.95D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.279670190102010 IErMin=16 ErrMin= 4.95D-09 ErrMax= 4.95D-09 EMaxC= 1.00D-01 BMatC= 1.09D-15 BMatP= 8.05D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.95D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.493D-05 0.218D-04-0.887D-04 0.234D-03-0.281D-03 0.763D-04 Coeff-Com: 0.184D-03-0.626D-06-0.130D-02 0.466D-02-0.116D-01-0.742D-03 Coeff-Com: 0.109D+00-0.676D+00 0.158D+01 Coeff: -0.493D-05 0.218D-04-0.887D-04 0.234D-03-0.281D-03 0.763D-04 Coeff: 0.184D-03-0.626D-06-0.130D-02 0.466D-02-0.116D-01-0.742D-03 Coeff: 0.109D+00-0.676D+00 0.158D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=6.21D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=8.66D-09 MaxDP=6.21D-08 DE=-2.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.279670190102 A.U. after 19 cycles Convg = 0.8664D-08 -V/T = 1.0152 KE=-1.842128251038D+01 PE=-1.980708741013D+02 EE= 9.827372157487D+01 Leave Link 502 at Wed May 5 13:58:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 13:58:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 13:58:54 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 13:58:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 1.67006413D-01 4.00604066D-01 5.32890677D-01 Cartesian Forces: Max 0.141273042 RMS 0.033655713 Leave Link 716 at Wed May 5 13:58:54 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.279670190102 ONIOM: gridpoint 2 method: high system: model energy: -230.525247396612 ONIOM: gridpoint 3 method: low system: real energy: 0.208021122821 ONIOM: extrapolated energy = -230.596896463893 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=0.1222) and UGrDif(L=0.1976) is 104.24 degs Angle of Force (L=0.2425) and UGrDif(L=0.1976) is 45.82 degs Angle of Force (L=0.2425) and DerCp (L=0.1222) is 81.25 degs Conical Intersection: SCoef= 0.05992794 EDif= -0.00592207 (' Scaled Projected Gradient of iVec State. ') 0.0195543769 -0.0271415337 -0.0009808670 -0.0319766807 -0.0098288689 0.0843054330 0.0354193959 -0.0548047969 -0.0746714121 0.0045450280 0.0430589635 0.0006126127 0.0166757460 0.0249212251 -0.0068293953 -0.0160107047 -0.0086412380 -0.0198197772 -0.0035163362 -0.0042212155 -0.0015604873 -0.0093733800 0.0108241857 0.0048503395 -0.0003800674 -0.0014804024 -0.0011708789 -0.0022212310 0.0019749723 0.0031516271 -0.0026809845 -0.0052119214 0.0008591095 -0.0007109044 -0.0010826723 0.0003454221 -0.0008590974 -0.0006668340 0.0008758030 0.0002215954 0.0032482817 0.0010102712 -0.0001765595 -0.0002108122 -0.0004717667 0.0005417346 0.0002963287 0.0001641485 -0.0000915435 0.0018675571 0.0000853780 0.0005976858 0.0007086530 -0.0016008634 0.0003525359 -0.0000085017 0.0003283030 0.0013330913 -0.0000673465 0.0021124822 0.0004234206 0.0003113847 0.0013748031 -0.0007342384 0.0001428628 -0.0003094704 -0.0069273583 0.0251883052 0.0021839459 0.0000660372 0.0000548589 0.0017497544 0.0000924364 0.0004669011 -0.0005581779 -0.0009879108 0.0043798429 0.0047525843 -0.0002521666 -0.0010864183 0.0004941654 -0.0001686775 0.0010261803 0.0002728639 -0.0022918335 -0.0000291445 -0.0002663122 0.0002443087 -0.0014629371 0.0002431729 -0.0008947884 0.0003361911 -0.0000521434 0.0005350752 -0.0024672439 -0.0011892701 0.0000825163 -0.0003182385 -0.0001225497 -0.0004305215 -0.0000765683 -0.0001688481 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 13:58:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019554377 0.027141534 0.000980867 2 6 0.031976681 0.009828869 -0.084305433 3 6 -0.035419396 0.054804797 0.074671412 4 6 -0.004545028 -0.043058964 -0.000612613 5 6 -0.016675746 -0.024921225 0.006829395 6 6 0.016010705 0.008641238 0.019819777 7 1 0.003516336 0.004221216 0.001560487 8 1 0.009373380 -0.010824186 -0.004850340 9 1 0.000380067 0.001480402 0.001170879 10 1 0.002221231 -0.001974972 -0.003151627 11 6 0.002680984 0.005211921 -0.000859109 12 1 0.000710904 0.001082672 -0.000345422 13 1 0.000859097 0.000666834 -0.000875803 14 6 -0.000221595 -0.003248282 -0.001010271 15 1 0.000176560 0.000210812 0.000471767 16 1 -0.000541735 -0.000296329 -0.000164149 17 6 0.000091543 -0.001867557 -0.000085378 18 1 -0.000597686 -0.000708653 0.001600863 19 1 -0.000352536 0.000008502 -0.000328303 20 6 -0.001333091 0.000067346 -0.002112482 21 1 -0.000423421 -0.000311385 -0.001374803 22 1 0.000734238 -0.000142863 0.000309470 23 6 0.006927358 -0.025188305 -0.002183946 24 1 -0.000066037 -0.000054859 -0.001749754 25 1 -0.000092436 -0.000466901 0.000558178 26 6 0.000987911 -0.004379843 -0.004752584 27 1 0.000252167 0.001086418 -0.000494165 28 1 0.000168678 -0.001026180 -0.000272864 29 6 0.002291834 0.000029144 0.000266312 30 1 -0.000244309 0.001462937 -0.000243173 31 1 0.000894788 -0.000336191 0.000052143 32 6 -0.000535075 0.002467244 0.001189270 33 1 -0.000082516 0.000318239 0.000122550 34 1 0.000430521 0.000076568 0.000168848 ------------------------------------------------------------------- Cartesian Forces: Max 0.084305433 RMS 0.015284568 Leave Link 716 at Wed May 5 13:58:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063747540 RMS 0.008485450 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 ITU= 0 0 Eigenvalues --- 0.00463 0.00507 0.00535 0.00672 0.00857 Eigenvalues --- 0.01121 0.01174 0.01283 0.01507 0.01549 Eigenvalues --- 0.01638 0.01753 0.02102 0.02543 0.03335 Eigenvalues --- 0.03541 0.03660 0.03825 0.04000 0.04336 Eigenvalues --- 0.04571 0.04712 0.04809 0.04906 0.04915 Eigenvalues --- 0.04995 0.05185 0.05494 0.06107 0.06364 Eigenvalues --- 0.06549 0.07001 0.08246 0.08322 0.08375 Eigenvalues --- 0.08490 0.08513 0.08624 0.08634 0.09087 Eigenvalues --- 0.09437 0.09482 0.12200 0.12355 0.12369 Eigenvalues --- 0.12395 0.12629 0.12811 0.13530 0.14322 Eigenvalues --- 0.14512 0.15654 0.15918 0.16623 0.19835 Eigenvalues --- 0.20730 0.21419 0.21904 0.21942 0.21974 Eigenvalues --- 0.22768 0.23884 0.25606 0.29226 0.29375 Eigenvalues --- 0.29613 0.29727 0.30438 0.30490 0.30622 Eigenvalues --- 0.31165 0.31192 0.31212 0.31239 0.31266 Eigenvalues --- 0.31278 0.31279 0.31286 0.31292 0.31300 Eigenvalues --- 0.31311 0.31319 0.31322 0.31356 0.31357 Eigenvalues --- 0.31418 0.31811 0.33555 0.35450 0.36710 Eigenvalues --- 0.36722 0.36745 0.36747 0.37052 0.39562 Eigenvalues --- 0.53807 Angle between quadratic step and forces= 56.88 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.05549340 RMS(Int)= 0.00202207 Iteration 2 RMS(Cart)= 0.00296076 RMS(Int)= 0.00118045 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00118044 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83750 -0.00113 0.00000 -0.00376 -0.00376 2.83373 R2 2.71272 -0.03008 0.00000 -0.04998 -0.05091 2.66181 R3 2.78413 -0.00152 0.00000 -0.00789 -0.00828 2.77585 R4 2.95969 -0.06375 0.00000 -0.14858 -0.14860 2.81109 R5 2.02816 0.00094 0.00000 0.00142 0.00142 2.02958 R6 3.00651 -0.05276 0.00000 -0.12882 -0.12798 2.87853 R7 2.03195 0.00502 0.00000 0.00771 0.00771 2.03966 R8 2.79644 -0.00083 0.00000 0.00122 0.00143 2.79787 R9 2.82167 -0.02390 0.00000 -0.04954 -0.04990 2.77176 R10 2.70092 -0.03229 0.00000 -0.05056 -0.05151 2.64942 R11 2.02987 0.00026 0.00000 0.00041 0.00041 2.03028 R12 2.02910 0.00011 0.00000 0.00017 0.00017 2.02927 R13 2.12291 -0.00049 0.00000 -0.00089 -0.00089 2.12202 R14 2.12315 -0.00012 0.00000 -0.00022 -0.00022 2.12293 R15 2.88836 -0.00209 0.00000 -0.00142 -0.00132 2.88705 R16 2.12105 -0.00031 0.00000 -0.00055 -0.00055 2.12049 R17 2.12041 0.00042 0.00000 0.00075 0.00075 2.12116 R18 2.86692 -0.00320 0.00000 -0.00034 -0.00012 2.86680 R19 2.12007 -0.00026 0.00000 -0.00048 -0.00048 2.11959 R20 2.12040 -0.00013 0.00000 -0.00023 -0.00023 2.12017 R21 2.86090 -0.00190 0.00000 0.00455 0.00503 2.86594 R22 2.12404 0.00115 0.00000 0.00208 0.00208 2.12612 R23 2.12185 -0.00073 0.00000 -0.00131 -0.00131 2.12053 R24 2.85723 0.00047 0.00000 0.00670 0.00693 2.86416 R25 2.12203 0.00122 0.00000 0.00219 0.00219 2.12422 R26 2.12079 0.00019 0.00000 0.00034 0.00034 2.12114 R27 2.88695 -0.00620 0.00000 -0.01330 -0.01336 2.87360 R28 2.11913 0.00094 0.00000 0.00168 0.00168 2.12081 R29 2.12152 -0.00002 0.00000 -0.00003 -0.00003 2.12150 R30 2.86574 -0.00426 0.00000 -0.00261 -0.00224 2.86349 R31 2.12267 -0.00137 0.00000 -0.00246 -0.00246 2.12020 R32 2.12183 0.00033 0.00000 0.00059 0.00059 2.12242 R33 2.86408 -0.00028 0.00000 0.00189 0.00200 2.86608 R34 2.12157 0.00001 0.00000 0.00001 0.00001 2.12159 R35 2.12171 -0.00014 0.00000 -0.00025 -0.00025 2.12146 A1 1.98953 -0.00291 0.00000 0.00491 0.00461 1.99414 A2 2.09930 0.01093 0.00000 0.02185 0.01883 2.11812 A3 2.11827 -0.00651 0.00000 0.00747 0.00656 2.12482 A4 1.87941 0.02827 0.00000 0.10951 0.10734 1.98675 A5 2.13238 -0.00619 0.00000 0.00865 0.00132 2.13370 A6 2.16009 -0.01932 0.00000 -0.03269 -0.04049 2.11961 A7 1.42763 -0.01191 0.00000 -0.05025 -0.05149 1.37614 A8 2.02252 0.01391 0.00000 0.04025 0.03976 2.06227 A9 1.93362 0.01717 0.00000 0.09424 0.09381 2.02743 A10 1.90424 0.02435 0.00000 0.05897 0.05622 1.96047 A11 2.29992 -0.02908 0.00000 -0.07032 -0.07165 2.22827 A12 2.07378 0.00441 0.00000 -0.00004 -0.00254 2.07124 A13 2.03284 -0.00242 0.00000 -0.01299 -0.01309 2.01974 A14 2.13395 -0.00029 0.00000 0.00010 0.00013 2.13407 A15 2.11455 0.00263 0.00000 0.01152 0.01142 2.12597 A16 2.01642 -0.00842 0.00000 -0.04372 -0.04493 1.97149 A17 2.12392 0.00428 0.00000 0.02500 0.02510 2.14902 A18 2.12820 0.00419 0.00000 0.02496 0.02547 2.15367 A19 1.92658 -0.00078 0.00000 -0.00253 -0.00272 1.92386 A20 1.92013 -0.00529 0.00000 -0.01548 -0.01462 1.90552 A21 1.96237 0.00751 0.00000 0.01600 0.01459 1.97697 A22 1.86530 0.00130 0.00000 0.00135 0.00116 1.86646 A23 1.89982 -0.00157 0.00000 0.00833 0.00896 1.90877 A24 1.88663 -0.00146 0.00000 -0.00830 -0.00813 1.87849 A25 1.89407 -0.00098 0.00000 -0.00649 -0.00640 1.88767 A26 1.88040 0.00371 0.00000 0.00630 0.00616 1.88656 A27 1.99563 -0.00410 0.00000 0.00412 0.00413 1.99976 A28 1.86981 -0.00070 0.00000 -0.00153 -0.00151 1.86830 A29 1.91972 0.00299 0.00000 -0.00580 -0.00623 1.91348 A30 1.89986 -0.00073 0.00000 0.00331 0.00368 1.90354 A31 1.91441 0.00022 0.00000 0.00243 0.00273 1.91714 A32 1.91564 0.00046 0.00000 -0.00029 0.00016 1.91580 A33 1.95780 -0.00129 0.00000 -0.00459 -0.00585 1.95195 A34 1.86456 -0.00057 0.00000 -0.00297 -0.00317 1.86139 A35 1.90236 -0.00127 0.00000 0.00311 0.00358 1.90595 A36 1.90665 0.00248 0.00000 0.00242 0.00271 1.90936 A37 1.90168 -0.00089 0.00000 -0.00172 -0.00210 1.89958 A38 1.90645 0.00330 0.00000 -0.00205 -0.00252 1.90393 A39 1.96437 -0.00457 0.00000 0.00446 0.00586 1.97023 A40 1.87336 -0.00078 0.00000 -0.00199 -0.00178 1.87158 A41 1.90276 0.00152 0.00000 0.00251 0.00202 1.90479 A42 1.91297 0.00156 0.00000 -0.00150 -0.00184 1.91113 A43 1.91859 -0.00353 0.00000 -0.00995 -0.00945 1.90914 A44 1.91579 -0.00092 0.00000 0.01009 0.01061 1.92640 A45 1.96527 0.00599 0.00000 -0.01470 -0.01656 1.94871 A46 1.87017 0.00113 0.00000 0.00636 0.00614 1.87631 A47 1.88096 -0.00223 0.00000 -0.00179 -0.00123 1.87973 A48 1.91037 -0.00068 0.00000 0.01083 0.01113 1.92150 A49 1.87616 -0.00028 0.00000 0.00039 0.00078 1.87694 A50 1.89675 -0.00006 0.00000 -0.00360 -0.00335 1.89340 A51 1.99582 -0.00051 0.00000 -0.00270 -0.00375 1.99207 A52 1.86771 0.00012 0.00000 0.00235 0.00219 1.86990 A53 1.89808 0.00005 0.00000 0.00425 0.00466 1.90274 A54 1.92457 0.00068 0.00000 -0.00030 -0.00012 1.92445 A55 1.92606 -0.00132 0.00000 -0.00469 -0.00486 1.92119 A56 1.89779 0.00152 0.00000 0.00401 0.00403 1.90183 A57 1.97826 -0.00117 0.00000 -0.00538 -0.00515 1.97312 A58 1.86690 -0.00040 0.00000 -0.00086 -0.00082 1.86608 A59 1.90213 0.00087 0.00000 0.00066 0.00047 1.90260 A60 1.88908 0.00058 0.00000 0.00673 0.00674 1.89583 A61 1.97647 -0.00742 0.00000 -0.00205 -0.00216 1.97431 A62 1.90830 0.00347 0.00000 0.00313 0.00325 1.91155 A63 1.90192 0.00131 0.00000 0.00070 0.00065 1.90256 A64 1.89728 0.00027 0.00000 0.00157 0.00165 1.89893 A65 1.90491 0.00389 0.00000 -0.00214 -0.00215 1.90275 A66 1.87214 -0.00123 0.00000 -0.00119 -0.00121 1.87093 D1 -0.87910 -0.00326 0.00000 0.06629 0.06961 -0.80948 D2 2.73647 -0.00424 0.00000 -0.09554 -0.09684 2.63963 D3 2.66614 -0.00530 0.00000 -0.02132 -0.01768 2.64846 D4 -0.00148 -0.00628 0.00000 -0.18315 -0.18413 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-0.00026 0.00000 0.02650 0.02633 -2.89125 D60 -0.78860 0.00099 0.00000 0.02614 0.02613 -0.76247 D61 -2.92762 -0.00069 0.00000 0.03055 0.03078 -2.89684 D62 -0.88611 -0.00027 0.00000 0.02604 0.02606 -0.86006 D63 1.24286 0.00098 0.00000 0.02567 0.02586 1.26872 D64 1.45536 -0.00440 0.00000 0.00464 0.00477 1.46013 D65 -0.66304 -0.00223 0.00000 0.00177 0.00179 -0.66125 D66 -2.70426 -0.00345 0.00000 0.00104 0.00104 -2.70322 D67 -0.65672 -0.00135 0.00000 0.00218 0.00218 -0.65455 D68 -2.77512 0.00082 0.00000 -0.00069 -0.00080 -2.77592 D69 1.46685 -0.00040 0.00000 -0.00142 -0.00155 1.46530 D70 -2.70254 -0.00218 0.00000 0.00398 0.00421 -2.69834 D71 1.46225 -0.00001 0.00000 0.00111 0.00123 1.46347 D72 -0.57897 -0.00123 0.00000 0.00038 0.00048 -0.57850 D73 -3.02519 0.00211 0.00000 0.05593 0.05559 -2.96960 D74 -1.00950 0.00208 0.00000 0.05705 0.05685 -0.95265 D75 1.14893 0.00257 0.00000 0.05198 0.05151 1.20044 D76 -0.90625 -0.00007 0.00000 0.03298 0.03286 -0.87339 D77 1.10944 -0.00010 0.00000 0.03410 0.03412 1.14356 D78 -3.01532 0.00039 0.00000 0.02903 0.02878 -2.98653 D79 1.12202 -0.00032 0.00000 0.04529 0.04545 1.16747 D80 3.13771 -0.00034 0.00000 0.04640 0.04672 -3.09876 D81 -0.98705 0.00014 0.00000 0.04133 0.04138 -0.94567 D82 -0.35104 -0.00051 0.00000 0.00096 0.00112 -0.34991 D83 1.69154 -0.00085 0.00000 -0.00039 -0.00028 1.69127 D84 -2.48994 0.00019 0.00000 0.00747 0.00775 -2.48219 D85 -2.44793 0.00014 0.00000 -0.00083 -0.00076 -2.44869 D86 -0.40535 -0.00020 0.00000 -0.00218 -0.00216 -0.40751 D87 1.69635 0.00084 0.00000 0.00568 0.00587 1.70222 D88 1.79238 -0.00043 0.00000 -0.00599 -0.00610 1.78628 D89 -2.44823 -0.00077 0.00000 -0.00734 -0.00750 -2.45572 D90 -0.34653 0.00027 0.00000 0.00051 0.00053 -0.34600 D91 1.29623 -0.00212 0.00000 -0.01486 -0.01513 1.28110 D92 -2.86237 -0.00243 0.00000 -0.01111 -0.01125 -2.87362 D93 -0.82566 -0.00160 0.00000 -0.01285 -0.01297 -0.83863 D94 -0.85588 -0.00024 0.00000 -0.00554 -0.00567 -0.86155 D95 1.26870 -0.00056 0.00000 -0.00180 -0.00179 1.26691 D96 -2.97778 0.00027 0.00000 -0.00353 -0.00351 -2.98128 D97 -2.88032 -0.00055 0.00000 -0.00854 -0.00863 -2.88896 D98 -0.75574 -0.00086 0.00000 -0.00479 -0.00476 -0.76050 D99 1.28097 -0.00003 0.00000 -0.00653 -0.00647 1.27449 Item Value Threshold Converged? Maximum Force 0.063748 0.000450 NO RMS Force 0.008485 0.000300 NO Maximum Displacement 0.226420 0.001800 NO RMS Displacement 0.055820 0.001200 NO Predicted change in Energy=-3.114902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 13:58:57 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042785 -3.104537 -0.217995 2 6 0 1.294502 -2.602640 0.437708 3 6 0 2.325729 -2.124789 -0.522020 4 6 0 1.413095 -0.907954 -0.440094 5 6 0 0.221774 -1.038850 -1.309408 6 6 0 -0.457719 -2.262642 -1.230309 7 1 0 1.543182 -2.839810 1.455257 8 1 0 3.333709 -1.988878 -0.160797 9 1 0 -0.149191 -0.222356 -1.901023 10 1 0 -1.349688 -2.480528 -1.787141 11 6 0 -0.793898 -4.131402 0.417003 12 1 0 -0.163226 -4.804949 1.056962 13 1 0 -1.256160 -4.775073 -0.379268 14 6 0 -1.928687 -3.549870 1.258503 15 1 0 -2.657781 -3.051914 0.565967 16 1 0 -2.470364 -4.401608 1.749483 17 6 0 -1.483837 -2.565663 2.323806 18 1 0 -0.394392 -2.712393 2.546639 19 1 0 -2.037078 -2.764956 3.279302 20 6 0 -1.716654 -1.129060 1.897181 21 1 0 -1.383504 -1.008680 0.829305 22 1 0 -2.816862 -0.910577 1.928845 23 6 0 1.716290 0.402086 0.145771 24 1 0 1.829469 1.161008 -0.675694 25 1 0 2.687939 0.364009 0.706449 26 6 0 0.601472 0.877597 1.064150 27 1 0 0.813161 1.947940 1.326977 28 1 0 -0.363260 0.862475 0.490217 29 6 0 0.465108 0.073245 2.341077 30 1 0 0.954575 -0.928924 2.219102 31 1 0 1.009774 0.604632 3.167151 32 6 0 -0.977206 -0.129557 2.764016 33 1 0 -0.995981 -0.473448 3.832582 34 1 0 -1.512528 0.856374 2.723189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499548 0.000000 3 C 2.502833 1.487565 0.000000 4 C 2.598472 1.912215 1.523253 0.000000 5 C 2.343136 2.578488 2.495169 1.480569 0.000000 6 C 1.408571 2.442982 2.875458 2.441222 1.402011 7 H 2.262972 1.074009 2.243492 2.709492 3.554286 8 H 3.475363 2.212075 1.079341 2.221523 3.450507 9 H 3.343114 3.635886 3.412643 2.246129 1.074377 10 H 2.188741 3.457832 3.903302 3.452607 2.185443 11 C 1.468915 2.588234 3.826269 3.999507 3.684558 12 H 2.135264 2.712675 3.983884 4.462346 4.464463 13 H 2.122252 3.448593 4.458062 4.699280 4.124175 14 C 2.503012 3.458308 4.827129 4.586116 4.186153 15 H 2.812547 3.979804 5.184462 4.709645 3.982625 16 H 3.445182 4.373929 5.774611 5.664020 5.283234 17 C 3.013587 3.358259 4.775551 4.333516 4.294242 18 H 2.826323 2.704070 4.142584 3.929833 4.248471 19 H 4.083164 4.381829 5.821851 5.402412 5.397973 20 C 3.387050 3.656304 4.815067 3.912426 3.748047 21 H 2.742946 3.140983 4.102461 3.072863 2.674308 22 H 4.195231 4.689337 5.824713 4.848135 4.442527 23 C 3.902481 3.048198 2.683740 1.466755 2.535235 24 H 4.647215 3.961175 3.326613 2.123553 2.797436 25 H 4.458952 3.288601 2.799009 2.134872 3.480468 26 C 4.220595 3.603439 3.808322 2.471776 3.074202 27 H 5.339283 4.661573 4.721628 3.411538 4.027552 28 H 4.050138 3.841608 4.144759 2.674945 2.682527 29 C 4.101891 3.386897 4.060861 3.097797 3.823873 30 H 3.391769 2.467841 3.289970 2.698519 3.605477 31 H 5.113924 4.221081 4.774040 3.932277 4.833380 32 C 4.333968 4.085157 5.068369 4.072562 4.342482 33 H 4.940531 4.615728 5.720423 4.924247 5.314383 34 H 5.172850 5.006757 5.843879 4.656015 4.781371 6 7 8 9 10 6 C 0.000000 7 H 3.398381 0.000000 8 H 3.948889 2.557675 0.000000 9 H 2.169750 4.580372 4.275463 0.000000 10 H 1.073846 4.360151 4.982060 2.559981 0.000000 11 C 2.513746 2.864982 4.686300 4.590157 2.809366 12 H 3.432442 2.632914 4.652069 5.454359 3.859993 13 H 2.770215 3.866140 5.373780 4.926292 2.693657 14 C 3.164631 3.549193 5.669561 4.921541 3.279433 15 H 2.947852 4.299293 6.128310 4.515026 2.752218 16 H 4.183907 4.316750 6.569452 6.014997 4.177819 17 C 3.711667 3.161072 5.451118 5.012140 4.114015 18 H 3.804159 2.227452 4.663949 5.103147 4.443872 19 H 4.804507 4.018831 6.425102 6.071631 5.120766 20 C 3.556842 3.707896 5.520936 4.207780 3.941492 21 H 2.582927 3.508610 4.918657 3.097826 3.002210 22 H 4.168200 4.791263 6.584744 4.717839 4.292539 23 C 3.704145 3.500658 2.902884 2.838893 4.630965 24 H 4.154541 4.541966 3.528405 2.707438 4.960155 25 H 4.532714 3.483624 2.589443 3.897698 5.532794 26 C 4.030823 3.854724 4.145153 3.250484 4.818080 27 H 5.087617 4.844784 4.905626 4.007030 5.829834 28 H 3.568681 4.274662 4.713981 2.634523 4.163540 29 C 4.366094 3.229986 4.329042 4.296529 5.182415 30 H 3.958765 2.140421 3.528130 4.323537 4.875149 31 H 5.450913 3.883206 4.816867 5.264362 6.295259 32 C 4.557911 3.925643 5.531329 4.738862 5.136033 33 H 5.396649 4.206981 6.081926 5.801236 5.977856 34 H 5.145000 4.960523 6.316553 4.940211 5.612887 11 12 13 14 15 11 C 0.000000 12 H 1.122924 0.000000 13 H 1.123408 1.805036 0.000000 14 C 1.527759 2.175476 2.153069 0.000000 15 H 2.159062 3.088206 2.413977 1.122117 0.000000 16 H 2.158484 2.442367 2.478981 1.122467 1.804857 17 C 2.561923 2.891938 3.498561 1.517044 2.169005 18 H 2.590085 2.579024 3.682149 2.171341 3.026758 19 H 3.406674 3.551293 4.246826 2.170591 2.798179 20 C 3.472242 4.078145 4.322925 2.512606 2.520956 21 H 3.204532 3.994066 3.957598 2.634213 2.422382 22 H 4.092892 4.792504 4.764190 2.864276 2.543240 23 C 5.189136 5.610353 5.992838 5.490172 5.589202 24 H 6.007134 6.524230 6.696718 6.329078 6.279001 25 H 5.693478 5.913554 6.568475 6.077536 6.345470 26 C 5.239841 5.733772 6.122657 5.103130 5.129520 27 H 6.353668 6.828451 7.238250 6.143966 6.133931 28 H 5.012945 5.699202 5.773665 4.744429 4.537951 29 C 4.792308 5.083358 5.819727 4.475397 4.761310 30 H 4.069470 4.198049 5.141181 4.013142 4.504338 31 H 5.765984 5.923883 6.830283 5.434830 5.795468 32 C 4.642934 5.043400 5.615947 3.856219 4.024416 33 H 5.008758 5.211473 6.025890 4.118276 4.481166 34 H 5.541916 6.053718 6.434606 4.661918 4.608679 16 17 18 19 20 16 H 0.000000 17 C 2.161891 0.000000 18 H 2.792591 1.121639 0.000000 19 H 2.281822 1.121947 1.799437 0.000000 20 C 3.361467 1.516589 2.162664 2.165430 0.000000 21 H 3.679667 2.160508 2.613468 3.084502 1.125096 22 H 3.512767 2.161541 3.081650 2.422916 1.122138 23 C 6.570802 4.877724 4.463085 5.825543 4.146921 24 H 7.437254 5.819199 5.507470 6.782726 4.943591 25 H 7.099797 5.348134 4.727717 6.223807 4.800785 26 C 6.146207 4.217972 4.009682 5.013685 3.177157 27 H 7.160782 5.161635 4.966332 5.843528 4.024056 28 H 5.808287 4.045969 4.124259 4.872260 2.788805 29 C 5.384356 3.280628 2.922461 3.898280 2.530349 30 H 4.900029 2.938662 2.260034 3.666746 2.697990 31 H 6.259679 4.120692 3.655048 4.544228 3.471588 32 C 4.637803 2.526870 2.656683 2.886897 1.515649 33 H 4.684395 2.625220 2.651120 2.577017 2.166789 34 H 5.432488 3.445384 3.743994 3.701142 2.160070 21 22 23 24 25 21 H 0.000000 22 H 1.809178 0.000000 23 C 3.473644 5.044988 0.000000 24 H 4.158818 5.715197 1.124089 0.000000 25 H 4.298374 5.781146 1.122458 1.811767 0.000000 26 C 2.748331 3.953513 1.520642 2.148338 2.178317 27 H 3.716802 4.659444 2.144890 2.379671 2.531538 28 H 2.158031 3.351644 2.157575 2.501306 3.099200 29 C 2.621714 3.450965 2.548130 3.485057 2.774442 30 H 2.721123 3.782634 2.578856 3.676017 2.639004 31 H 3.714308 4.297953 3.109491 3.968490 2.988175 32 C 2.163571 2.166064 3.793781 4.623266 4.232077 33 H 3.075114 2.670376 4.659995 5.565893 4.903601 34 H 2.661178 2.335462 4.156288 4.776416 4.685465 26 27 28 29 30 26 C 0.000000 27 H 1.122285 0.000000 28 H 1.122647 1.806203 0.000000 29 C 1.515295 2.159634 2.175950 0.000000 30 H 2.173042 3.015332 2.816885 1.121962 0.000000 31 H 2.159591 2.286782 3.019550 1.123135 1.803784 32 C 2.529057 3.096205 2.555625 1.516666 2.160485 33 H 3.470071 3.926088 3.654645 2.158295 2.572051 34 H 2.687351 2.923995 2.511377 2.161097 3.086744 31 32 33 34 31 H 0.000000 32 C 2.156303 0.000000 33 H 2.372363 1.122696 0.000000 34 H 2.573418 1.122629 1.807208 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8724365 0.7572772 0.4982307 Leave Link 202 at Wed May 5 13:58:57 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:58:57 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 442.921473105 ECS= 5.522094742 EG= 0.635717525 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 449.079285372 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 525.0873146149 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 13:58:57 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 13:58:57 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 13:58:57 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:58:58 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.205959345131078 DIIS: error= 7.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.205959345131078 IErMin= 1 ErrMin= 7.85D-03 ErrMax= 7.85D-03 EMaxC= 1.00D-01 BMatC= 4.58D-03 BMatP= 4.58D-03 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.72D-03 MaxDP=1.78D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.189908602225273 Delta-E= -0.016050742906 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.189908602225273 IErMin= 2 ErrMin= 3.32D-03 ErrMax= 3.32D-03 EMaxC= 1.00D-01 BMatC= 6.52D-04 BMatP= 4.58D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: -0.456D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.441D+00 0.144D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=1.07D-02 DE=-1.61D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.186173951302976 Delta-E= -0.003734650922 Rises=F Damp=F DIIS: error= 7.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.186173951302976 IErMin= 3 ErrMin= 7.65D-04 ErrMax= 7.65D-04 EMaxC= 1.00D-01 BMatC= 5.10D-05 BMatP= 6.52D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.65D-03 Coeff-Com: 0.197D+00-0.785D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.196D+00-0.779D+00 0.158D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=5.18D-04 MaxDP=5.80D-03 DE=-3.73D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.185678629309678 Delta-E= -0.000495321993 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.185678629309678 IErMin= 4 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 6.91D-06 BMatP= 5.10D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: -0.264D-01 0.148D+00-0.602D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.263D-01 0.147D+00-0.600D+00 0.148D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.35D-04 MaxDP=3.18D-03 DE=-4.95D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.185589122363240 Delta-E= -0.000089506946 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.185589122363240 IErMin= 5 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 6.91D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.133D-01 0.410D-01 0.377D-01-0.698D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.133D-01 0.410D-01 0.376D-01-0.697D+00 0.163D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=2.13D-03 DE=-8.95D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.185555333209209 Delta-E= -0.000033789154 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.185555333209209 IErMin= 6 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 7.43D-07 BMatP= 1.69D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.808D-02-0.310D-01 0.382D-01 0.173D+00-0.745D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.807D-02-0.310D-01 0.381D-01 0.172D+00-0.744D+00 0.156D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.45D-03 DE=-3.38D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.185537128638657 Delta-E= -0.000018204571 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.185537128638657 IErMin= 7 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 5.97D-07 BMatP= 7.43D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.172D-04 0.508D-03-0.525D-02 0.344D-01-0.460D-01-0.593D+00 Coeff-Com: 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.171D-04 0.507D-03-0.524D-02 0.344D-01-0.459D-01-0.593D+00 Coeff: 0.161D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.60D-03 DE=-1.82D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.185519363123376 Delta-E= -0.000017765515 Rises=F Damp=F DIIS: error= 9.69D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.185519363123376 IErMin= 8 ErrMin= 9.69D-05 ErrMax= 9.69D-05 EMaxC= 1.00D-01 BMatC= 5.27D-07 BMatP= 5.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.111D-01-0.155D-01-0.119D-01 0.113D+00-0.379D+00 Coeff-Com: -0.243D+00 0.153D+01 Coeff: -0.300D-02 0.111D-01-0.155D-01-0.119D-01 0.113D+00-0.379D+00 Coeff: -0.243D+00 0.153D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=1.80D-03 DE=-1.78D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.185501383923565 Delta-E= -0.000017979200 Rises=F Damp=F DIIS: error= 8.68D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.185501383923565 IErMin= 9 ErrMin= 8.68D-05 ErrMax= 8.68D-05 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 5.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-02 0.179D-01-0.273D-01-0.107D-01 0.137D+00-0.310D+00 Coeff-Com: -0.434D-01-0.842D-01 0.133D+01 Coeff: -0.490D-02 0.179D-01-0.273D-01-0.107D-01 0.137D+00-0.310D+00 Coeff: -0.434D-01-0.842D-01 0.133D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.72D-03 DE=-1.80D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.185485892780775 Delta-E= -0.000015491143 Rises=F Damp=F DIIS: error= 7.93D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.185485892780775 IErMin=10 ErrMin= 7.93D-05 ErrMax= 7.93D-05 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 4.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-02 0.255D-01-0.432D-01 0.911D-03 0.145D+00-0.310D+00 Coeff-Com: 0.148D+00-0.592D+00 0.545D-01 0.158D+01 Coeff: -0.679D-02 0.255D-01-0.432D-01 0.911D-03 0.145D+00-0.310D+00 Coeff: 0.148D+00-0.592D+00 0.545D-01 0.158D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=2.83D-03 DE=-1.55D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.185464768058296 Delta-E= -0.000021124722 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.185464768058296 IErMin=11 ErrMin= 6.76D-05 ErrMax= 6.76D-05 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-02 0.267D-01-0.457D-01 0.557D-02 0.139D+00-0.322D+00 Coeff-Com: 0.243D+00-0.385D+00-0.232D+00 0.124D+01 0.336D+00 Coeff: -0.713D-02 0.267D-01-0.457D-01 0.557D-02 0.139D+00-0.322D+00 Coeff: 0.243D+00-0.385D+00-0.232D+00 0.124D+01 0.336D+00 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=3.23D-04 DE=-2.11D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.185461965474588 Delta-E= -0.000002802584 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.185461965474588 IErMin=12 ErrMin= 5.96D-05 ErrMax= 5.96D-05 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-02 0.207D-01-0.470D-01 0.515D-01 0.274D-01-0.128D+00 Coeff-Com: -0.361D+00 0.245D-01-0.253D+00-0.959D+00 0.238D+00 0.239D+01 Coeff: -0.535D-02 0.207D-01-0.470D-01 0.515D-01 0.274D-01-0.128D+00 Coeff: -0.361D+00 0.245D-01-0.253D+00-0.959D+00 0.238D+00 0.239D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.67D-04 MaxDP=8.01D-03 DE=-2.80D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.185431172646986 Delta-E= -0.000030792828 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.185431172646986 IErMin=12 ErrMin= 5.96D-05 ErrMax= 7.73D-05 EMaxC= 1.00D-01 BMatC= 7.38D-07 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.213D-01-0.482D-01 0.541D-01 0.258D-01-0.133D+00 Coeff-Com: -0.330D+00 0.152D-01-0.248D+00-0.942D+00 0.185D+00 0.238D+01 Coeff-Com: 0.285D-01 Coeff: -0.551D-02 0.213D-01-0.482D-01 0.541D-01 0.258D-01-0.133D+00 Coeff: -0.330D+00 0.152D-01-0.248D+00-0.942D+00 0.185D+00 0.238D+01 Coeff: 0.285D-01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=2.90D-04 DE=-3.08D-05 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.185428532566675 Delta-E= -0.000002640080 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.185428532566675 IErMin=14 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 5.69D-08 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.388D-01-0.779D-01 0.596D-01 0.770D-01-0.155D+00 Coeff-Com: 0.756D-02 0.473D-01-0.214D-01-0.240D-01 0.106D+00-0.141D+00 Coeff-Com: -0.601D-01 0.115D+01 Coeff: -0.101D-01 0.388D-01-0.779D-01 0.596D-01 0.770D-01-0.155D+00 Coeff: 0.756D-02 0.473D-01-0.214D-01-0.240D-01 0.106D+00-0.141D+00 Coeff: -0.601D-01 0.115D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.09D-05 MaxDP=1.15D-03 DE=-2.64D-06 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.185426764818431 Delta-E= -0.000001767748 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.185426764818431 IErMin=15 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 5.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.114D-01-0.213D-01 0.134D-01 0.264D-01-0.682D-01 Coeff-Com: 0.474D-01 0.312D-01 0.401D-01 0.168D+00-0.472D-01-0.411D+00 Coeff-Com: -0.765D-01 0.300D+00 0.990D+00 Coeff: -0.309D-02 0.114D-01-0.213D-01 0.134D-01 0.264D-01-0.682D-01 Coeff: 0.474D-01 0.312D-01 0.401D-01 0.168D+00-0.472D-01-0.411D+00 Coeff: -0.765D-01 0.300D+00 0.990D+00 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.58D-05 MaxDP=8.06D-04 DE=-1.77D-06 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.185426036321701 Delta-E= -0.000000728497 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.185426036321701 IErMin=16 ErrMin= 6.58D-06 ErrMax= 6.58D-06 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 2.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.431D-02-0.762D-02 0.519D-03 0.181D-01-0.271D-01 Coeff-Com: 0.397D-01-0.204D-01 0.543D-01 0.866D-01-0.416D-01-0.242D+00 Coeff-Com: -0.337D-01 0.118D+00 0.116D+00 0.936D+00 Coeff: -0.115D-02 0.431D-02-0.762D-02 0.519D-03 0.181D-01-0.271D-01 Coeff: 0.397D-01-0.204D-01 0.543D-01 0.866D-01-0.416D-01-0.242D+00 Coeff: -0.337D-01 0.118D+00 0.116D+00 0.936D+00 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=5.24D-04 DE=-7.28D-07 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.185425784864037 Delta-E= -0.000000251458 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.185425784864037 IErMin=17 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-03 0.944D-03-0.161D-02 0.186D-02-0.467D-03 0.366D-02 Coeff-Com: 0.111D-02 0.132D-01 0.324D-02 0.309D-01-0.829D-02-0.868D-01 Coeff-Com: -0.283D-01 0.927D-01-0.252D+00 0.178D+00 0.105D+01 Coeff: -0.258D-03 0.944D-03-0.161D-02 0.186D-02-0.467D-03 0.366D-02 Coeff: 0.111D-02 0.132D-01 0.324D-02 0.309D-01-0.829D-02-0.868D-01 Coeff: -0.283D-01 0.927D-01-0.252D+00 0.178D+00 0.105D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.89D-04 DE=-2.51D-07 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.185425710508525 Delta-E= -0.000000074356 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.185425710508525 IErMin=18 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 5.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.491D-03-0.952D-03 0.591D-04 0.489D-02-0.880D-02 Coeff-Com: 0.841D-02-0.101D-01 0.885D-02 0.242D-01-0.117D-01-0.238D-01 Coeff-Com: -0.525D-02 0.202D-01 0.180D-01-0.273D+00 0.685D-01 0.118D+01 Coeff: -0.118D-03 0.491D-03-0.952D-03 0.591D-04 0.489D-02-0.880D-02 Coeff: 0.841D-02-0.101D-01 0.885D-02 0.242D-01-0.117D-01-0.238D-01 Coeff: -0.525D-02 0.202D-01 0.180D-01-0.273D+00 0.685D-01 0.118D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.85D-06 MaxDP=1.44D-04 DE=-7.44D-08 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.185425694962078 Delta-E= -0.000000015546 Rises=F Damp=F DIIS: error= 9.23D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.185425694962078 IErMin=19 ErrMin= 9.23D-07 ErrMax= 9.23D-07 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-04 0.265D-03-0.372D-03-0.219D-03 0.146D-02-0.406D-03 Coeff-Com: -0.102D-02 0.203D-02 0.552D-03 0.403D-02 0.275D-02-0.136D-01 Coeff-Com: -0.597D-02 0.238D-01-0.982D-02 0.985D-02-0.173D+00 0.351D-01 Coeff-Com: 0.112D+01 Coeff: -0.751D-04 0.265D-03-0.372D-03-0.219D-03 0.146D-02-0.406D-03 Coeff: -0.102D-02 0.203D-02 0.552D-03 0.403D-02 0.275D-02-0.136D-01 Coeff: -0.597D-02 0.238D-01-0.982D-02 0.985D-02-0.173D+00 0.351D-01 Coeff: 0.112D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=4.82D-05 DE=-1.55D-08 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.185425692500985 Delta-E= -0.000000002461 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.185425692500985 IErMin=20 ErrMin= 4.01D-07 ErrMax= 4.01D-07 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-05-0.436D-05-0.705D-05 0.418D-05 0.113D-03-0.235D-03 Coeff-Com: 0.107D-03-0.623D-03 0.182D-04 0.548D-03-0.492D-03 0.425D-03 Coeff-Com: -0.208D-03 0.133D-02 0.298D-02-0.337D-02 0.221D-01-0.930D-01 Coeff-Com: -0.133D+00 0.120D+01 Coeff: 0.232D-05-0.436D-05-0.705D-05 0.418D-05 0.113D-03-0.235D-03 Coeff: 0.107D-03-0.623D-03 0.182D-04 0.548D-03-0.492D-03 0.425D-03 Coeff: -0.208D-03 0.133D-02 0.298D-02-0.337D-02 0.221D-01-0.930D-01 Coeff: -0.133D+00 0.120D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.91D-07 MaxDP=1.32D-05 DE=-2.46D-09 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.185425692233821 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.185425692233821 IErMin=20 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 5.85D-12 BMatP= 3.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04-0.756D-04 0.249D-03-0.390D-03 0.767D-03-0.121D-02 Coeff-Com: 0.424D-03-0.400D-03-0.107D-02 0.672D-03 0.244D-02 0.996D-06 Coeff-Com: -0.245D-02-0.983D-03 0.129D-02-0.912D-03 0.161D-01-0.207D-01 Coeff-Com: -0.289D+00 0.129D+01 Coeff: 0.103D-04-0.756D-04 0.249D-03-0.390D-03 0.767D-03-0.121D-02 Coeff: 0.424D-03-0.400D-03-0.107D-02 0.672D-03 0.244D-02 0.996D-06 Coeff: -0.245D-02-0.983D-03 0.129D-02-0.912D-03 0.161D-01-0.207D-01 Coeff: -0.289D+00 0.129D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=1.83D-06 DE=-2.67D-10 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.185425692192098 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 9.63D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.185425692192098 IErMin=20 ErrMin= 9.63D-08 ErrMax= 9.63D-08 EMaxC= 1.00D-01 BMatC= 9.90D-13 BMatP= 5.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-05-0.613D-04 0.152D-03-0.320D-03 0.241D-04-0.758D-04 Coeff-Com: 0.168D-03 0.161D-03-0.767D-04 0.468D-04-0.742D-04 0.484D-04 Coeff-Com: 0.661D-03 0.149D-03-0.548D-03-0.528D-02 0.820D-02 0.549D-01 Coeff-Com: -0.594D+00 0.154D+01 Coeff: 0.656D-05-0.613D-04 0.152D-03-0.320D-03 0.241D-04-0.758D-04 Coeff: 0.168D-03 0.161D-03-0.767D-04 0.468D-04-0.742D-04 0.484D-04 Coeff: 0.661D-03 0.149D-03-0.548D-03-0.528D-02 0.820D-02 0.549D-01 Coeff: -0.594D+00 0.154D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.00D-08 MaxDP=9.00D-07 DE=-4.17D-11 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.185425692181752 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.55D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.185425692181752 IErMin=20 ErrMin= 4.55D-08 ErrMax= 4.55D-08 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 9.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-05-0.158D-07 0.358D-04-0.139D-03 0.105D-03-0.878D-04 Coeff-Com: -0.247D-03 0.976D-04 0.525D-03 0.617D-05-0.550D-03-0.253D-03 Coeff-Com: -0.878D-04 0.771D-04 0.233D-02-0.310D-02-0.255D-01 0.229D+00 Coeff-Com: -0.856D+00 0.165D+01 Coeff: 0.374D-05-0.158D-07 0.358D-04-0.139D-03 0.105D-03-0.878D-04 Coeff: -0.247D-03 0.976D-04 0.525D-03 0.617D-05-0.550D-03-0.253D-03 Coeff: -0.878D-04 0.771D-04 0.233D-02-0.310D-02-0.255D-01 0.229D+00 Coeff: -0.856D+00 0.165D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=4.49D-07 DE=-1.03D-11 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 3: E= 0.185425692177660 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.185425692177660 IErMin=20 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.78D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.79D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.86D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.87D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.88D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.373D-04 0.571D-06-0.104D-03-0.992D-05 0.203D-03-0.648D-05 Coeff-Com: 0.267D-04-0.989D-04-0.422D-03 0.993D-03 0.515D-02-0.456D-01 Coeff-Com: 0.182D+00-0.569D+00 0.143D+01 Coeff: 0.373D-04 0.571D-06-0.104D-03-0.992D-05 0.203D-03-0.648D-05 Coeff: 0.267D-04-0.989D-04-0.422D-03 0.993D-03 0.515D-02-0.456D-01 Coeff: 0.182D+00-0.569D+00 0.143D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.75D-07 DE=-4.09D-12 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 3: E= 0.185425692179479 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.64D-09 at cycle 25 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.185425692177660 IErMin=16 ErrMin= 4.64D-09 ErrMax= 4.64D-09 EMaxC= 1.00D-01 BMatC= 1.55D-15 BMatP= 1.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.62D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.274D-05 0.197D-04 0.168D-05-0.515D-04-0.631D-05-0.213D-04 Coeff-Com: 0.326D-04 0.113D-03-0.134D-03-0.902D-03 0.792D-02-0.280D-01 Coeff-Com: 0.939D-01-0.505D+00 0.143D+01 Coeff: -0.274D-05 0.197D-04 0.168D-05-0.515D-04-0.631D-05-0.213D-04 Coeff: 0.326D-04 0.113D-03-0.134D-03-0.902D-03 0.792D-02-0.280D-01 Coeff: 0.939D-01-0.505D+00 0.143D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=4.71D-08 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 26 Pass 2 IDiag 1: RMSDP=3.40D-09 MaxDP=4.71D-08 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.185425692179 A.U. after 26 cycles Convg = 0.3402D-08 -V/T = 1.0036 KE=-5.216247465570D+01 PE=-9.466028109276D+02 EE= 4.738633966606D+02 Leave Link 502 at Wed May 5 13:58:58 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 13:58:58 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 13:58:58 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 13:58:58 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.71370971D-01 6.62868325D-01 5.07923790D-01 Cartesian Forces: Max 0.102284705 RMS 0.026277253 Leave Link 716 at Wed May 5 13:58:58 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:58:59 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.3913711790 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 13:58:59 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 2.029D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 13:58:59 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 13:58:59 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.845337662270 Leave Link 401 at Wed May 5 13:59:00 2010, MaxMem= 117964800 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 13:59:02 2010, MaxMem= 117964800 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 -0.001083 CU -0.004831 UV -0.002279 TOTAL -230.524673 ITN= 1 MaxIt= 64 E= -230.5164796896 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5256983242 DE=-9.22D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5281932281 DE=-2.49D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5284984510 DE=-3.05D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5285873489 DE=-8.89D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5285785660 DE= 8.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5285688196 DE= 9.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5285593557 DE= 9.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5285538500 DE= 5.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5285502155 DE= 3.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5285481444 DE= 2.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5285468934 DE= 1.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5285461883 DE= 7.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5285457801 DE= 4.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5285455539 DE= 2.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5285454277 DE= 1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5285453601 DE= 6.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5285453244 DE= 3.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5285453066 DE= 1.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5285452984 DE= 8.22D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5614294930 ( 9) 0.8691182 ( 22)-0.2667844 ( 20)-0.1925827 ( 64)-0.1467499 ( 38) 0.1128727 ( 23)-0.0968360 ( 1)-0.0919059 ( 6) 0.0877872 ( 2) 0.0825219 ( 78) 0.0804845 ( 131) 0.0799012 ( 21) 0.0776945 ( 152)-0.0751325 ( 53) 0.0733212 ( 68) 0.0681160 ( 7) 0.0647553 ( 96) 0.0610935 ( 48)-0.0433264 ( 19) 0.0421674 ( 26) 0.0397911 ( 109)-0.0395829 ( 81) 0.0388420 ( 45)-0.0383578 ( 106) 0.0378480 ( 108) 0.0363368 ( 77)-0.0359480 ( 128)-0.0336683 ( 43) 0.0294424 ( 154) 0.0277056 ( 14) 0.0256364 ( 105) 0.0249379 ( 56) 0.0243332 ( 168) 0.0237993 ( 166) 0.0234927 ( 46)-0.0234010 ( 169) 0.0196275 ( 156) 0.0194587 ( 66)-0.0193032 ( 75) 0.0188919 ( 100)-0.0179957 ( 116)-0.0179235 ( 134)-0.0178057 ( 36) 0.0163336 ( 18) 0.0156783 ( 86)-0.0153643 ( 142)-0.0151793 ( 149)-0.0138743 ( 39) 0.0130912 ( 151)-0.0126874 ( 114)-0.0126590 ( ( 2) EIGENVALUE -230.5285452952 ( 1) 0.7993030 ( 5) 0.3063641 ( 14)-0.2933383 ( 13) 0.1773282 ( 4) 0.1525033 ( 11)-0.1262710 ( 47)-0.1034979 ( 30) 0.0965026 ( 52) 0.0961952 ( 9) 0.0916867 ( 49) 0.0760541 ( 69)-0.0736417 ( 41) 0.0666423 ( 28) 0.0641685 ( 17) 0.0634792 ( 101)-0.0591985 ( 73) 0.0540992 ( 37) 0.0516177 ( 25)-0.0449248 ( 125)-0.0432132 ( 67) 0.0427835 ( 91)-0.0427578 ( 88)-0.0423856 ( 32) 0.0419444 ( 57) 0.0410188 ( 59)-0.0405620 ( 112)-0.0382995 ( 24) 0.0369193 ( 55) 0.0368108 ( 65)-0.0359766 ( 63) 0.0351885 ( 29)-0.0329547 ( 146) 0.0302880 ( 80)-0.0300213 ( 71)-0.0294662 ( 58) 0.0292361 ( 144)-0.0280892 ( 35) 0.0275409 ( 115) 0.0269680 ( 12)-0.0265933 ( 162) 0.0258646 ( 160)-0.0255154 ( 123) 0.0246933 ( 40)-0.0242325 ( 20)-0.0231165 ( 139)-0.0230447 ( 143)-0.0227736 ( 34)-0.0212842 ( 158) 0.0207006 ( 122) 0.0199982 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192620D+01 2 -0.395178D-02 0.180643D+01 3 -0.994264D-02 0.422125D-01 0.163078D+01 4 -0.593390D-02 -0.355554D+00 0.251999D-01 0.158133D+00 5 0.538451D-01 -0.205193D+00 0.468322D+00 0.311353D-01 0.387957D+00 6 -0.189066D-02 -0.218704D-01 -0.760963D-01 -0.304431D-02 0.475752D-01 6 6 0.904942D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191796D+01 2 0.395178D-02 0.980557D+00 3 0.994263D-02 -0.422127D-01 0.182208D+01 4 0.593379D-02 0.355554D+00 -0.252004D-01 0.128027D+00 5 -0.538455D-01 0.205193D+00 -0.468322D+00 -0.311355D-01 0.105183D+01 6 0.189062D-02 0.218706D-01 0.760963D-01 0.304399D-02 -0.475752D-01 6 6 0.995360D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192208D+01 2 0.125204D-08 0.139349D+01 3 -0.791423D-08 -0.105747D-06 0.172643D+01 4 -0.561589D-07 -0.349383D-07 -0.214603D-06 0.143080D+00 5 -0.188517D-06 -0.149511D-06 -0.268219D-06 -0.997493D-07 0.719894D+00 6 -0.188867D-07 0.839880D-07 -0.160049D-07 -0.161280D-06 -0.232627D-07 6 6 0.950151D-01 MCSCF converged. Leave Link 510 at Wed May 5 14:04:18 2010, MaxMem= 117964800 cpu: 314.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:04:18 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 14:04:18 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0328842 Derivative Coupling 0.0372442066 -0.0151243876 0.0422843980 -0.0527166127 -0.0337998836 -0.0024278114 0.0023223691 0.0426477316 -0.0166905606 0.0436159413 -0.0148725424 0.0174767446 -0.0366261029 -0.0354819102 -0.0110715776 0.0042317878 0.0477437897 -0.0250817352 0.0035346234 -0.0014825556 -0.0030966259 0.0002194587 0.0025702603 -0.0015751818 0.0052767540 -0.0016051497 -0.0049427520 0.0004290295 0.0004469800 -0.0009243105 -0.0049862523 0.0062585085 0.0048470468 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0025452023 0.0026991589 0.0012023657 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0185423583 -0.0105453262 -0.0128341176 0.0064596631 0.1181581698 0.0061211092 0.0455820734 -0.0284246100 -0.0755450735 0.0210292195 -0.0704002366 0.1144065615 -0.0371901074 -0.0268465963 -0.0256012873 -0.0087730372 0.0187588665 -0.0038723879 -0.0054016977 0.0196439843 0.0010780944 -0.0002067234 -0.0003522263 -0.0041443416 0.0066910396 -0.0049799476 -0.0120616241 0.0001343481 0.0000571932 0.0000495635 0.0015134142 -0.0060873746 -0.0062857888 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0112958340 -0.0089818962 0.0186892921 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0092522823 -0.0164842960 -0.0132409064 0.0133668172 -0.0077428113 0.0424601346 0.0076308596 -0.0446244355 -0.0299037054 -0.0053781636 0.0624072026 0.0103228023 0.0165078125 0.0126735868 0.0000486528 -0.0076187233 -0.0133263740 -0.0072929939 0.0005646824 -0.0026594990 -0.0003880867 -0.0021599818 0.0050219875 0.0052256401 -0.0037140500 -0.0009021061 0.0011595220 -0.0012952775 0.0005311627 0.0014466188 0.0019940901 0.0098630060 -0.0017234202 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0106457832 -0.0047574237 -0.0081142581 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0277946406 -0.0270296222 -0.0260750240 0.0198264803 0.1104153585 0.0485812438 0.0532129330 -0.0730490455 -0.1054487789 0.0156510559 -0.0079930340 0.1247293638 -0.0206822948 -0.0141730096 -0.0255526345 -0.0163917605 0.0054324926 -0.0111653818 -0.0048370153 0.0169844853 0.0006900077 -0.0023667052 0.0046697613 0.0010812986 0.0029769896 -0.0058820537 -0.0109021020 -0.0011609294 0.0005883559 0.0014961824 0.0035075043 0.0037756313 -0.0080092091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0219416172 -0.0137393199 0.0105750340 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.079 and it is: 1.492 rad or : 85.48 degrees. The length**2 of DerCp is:0.0177 and GrDif is:0.0462 But the length of DerCp is:0.1331 and GrDif is:0.2150 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1331) and UGrDif(L=0.2150) is 85.48 degs Angle of Force (L=0.2353) and UGrDif(L=0.2150) is 26.01 degs Angle of Force (L=0.2353) and DerCp (L=0.1331) is 95.17 degs Projected Gradient of iVec State. 0.0013686235 -0.0208424393 -0.0011621742 -0.0017157473 -0.0171284905 0.0417800629 0.0084098284 -0.0324805679 -0.0348727173 0.0071664921 0.0579717399 0.0156140199 0.0059247815 0.0024440934 -0.0031863084 -0.0064285920 0.0003948800 -0.0144863838 0.0015635551 -0.0030350725 -0.0012723070 -0.0020976423 0.0057572626 0.0047641405 -0.0021860152 -0.0013742753 -0.0002862602 -0.0011720627 0.0006593261 0.0011820086 0.0005697442 0.0116403211 -0.0003508607 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0114029653 -0.0040067778 -0.0077232205 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00950 MAX= 0.05797 Leave Link 1003 at Wed May 5 14:05:34 2010, MaxMem= 117964800 cpu: 75.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.124729364 RMS 0.023298081 Leave Link 716 at Wed May 5 14:05:34 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:05:35 2010, MaxMem= 117964800 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.126363172 ECS= 2.125805924 EG= 0.236934183 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.489103279 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 119.7735251133 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:05:37 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:05:37 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:05:37 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:05:37 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.272592224657061 DIIS: error= 7.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.272592224657061 IErMin= 1 ErrMin= 7.29D-03 ErrMax= 7.29D-03 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.29D-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=3.69D-03 MaxDP=1.79D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.261640318047412 Delta-E= -0.010951906610 Rises=F Damp=F DIIS: error= 3.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.261640318047412 IErMin= 2 ErrMin= 3.23D-03 ErrMax= 3.23D-03 EMaxC= 1.00D-01 BMatC= 4.40D-04 BMatP= 3.06D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 Coeff-Com: -0.436D+00 0.144D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.422D+00 0.142D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.48D-03 MaxDP=1.03D-02 DE=-1.10D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.258943279449483 Delta-E= -0.002697038598 Rises=F Damp=F DIIS: error= 8.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.258943279449483 IErMin= 3 ErrMin= 8.12D-04 ErrMax= 8.12D-04 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 4.40D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.12D-03 Coeff-Com: 0.232D+00-0.935D+00 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.230D+00-0.927D+00 0.170D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=5.51D-03 DE=-2.70D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.258495831831681 Delta-E= -0.000447447618 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.258495831831681 IErMin= 4 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D-01 BMatC= 4.79D-06 BMatP= 4.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.546D-01 0.265D+00-0.774D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.544D-01 0.265D+00-0.773D+00 0.156D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.17D-04 MaxDP=2.78D-03 DE=-4.47D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.258437342075808 Delta-E= -0.000058489756 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.258437342075808 IErMin= 5 ErrMin= 7.87D-05 ErrMax= 7.87D-05 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 4.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-02-0.358D-01 0.206D+00-0.829D+00 0.165D+01 Coeff: 0.473D-02-0.358D-01 0.206D+00-0.829D+00 0.165D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=1.37D-03 DE=-5.85D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.258427537069110 Delta-E= -0.000009805007 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.258427537069110 IErMin= 6 ErrMin= 4.13D-05 ErrMax= 4.13D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 6.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-02-0.162D-01-0.351D-01 0.370D+00-0.109D+01 0.176D+01 Coeff: 0.570D-02-0.162D-01-0.351D-01 0.370D+00-0.109D+01 0.176D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=7.14D-04 DE=-9.81D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.258424825347390 Delta-E= -0.000002711722 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.258424825347390 IErMin= 7 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.116D-01 0.382D-02-0.141D+00 0.476D+00-0.109D+01 Coeff-Com: 0.174D+01 Coeff: -0.359D-02 0.116D-01 0.382D-02-0.141D+00 0.476D+00-0.109D+01 Coeff: 0.174D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.51D-05 MaxDP=4.36D-04 DE=-2.71D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.258422964231329 Delta-E= -0.000001861116 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.258422964231329 IErMin= 8 ErrMin= 3.37D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-03-0.285D-02 0.654D-02-0.481D-02-0.270D-01 0.339D+00 Coeff-Com: -0.152D+01 0.221D+01 Coeff: 0.639D-03-0.285D-02 0.654D-02-0.481D-02-0.270D-01 0.339D+00 Coeff: -0.152D+01 0.221D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=5.77D-04 DE=-1.86D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.258420662702264 Delta-E= -0.000002301529 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.258420662702264 IErMin= 9 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 5.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-04-0.111D-02 0.134D-01-0.681D-01 0.148D+00-0.260D+00 Coeff-Com: 0.687D+00-0.290D+01 0.338D+01 Coeff: 0.270D-04-0.111D-02 0.134D-01-0.681D-01 0.148D+00-0.260D+00 Coeff: 0.687D+00-0.290D+01 0.338D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.98D-04 MaxDP=1.35D-03 DE=-2.30D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.258416035552600 Delta-E= -0.000004627150 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.258416035552600 IErMin=10 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-03-0.424D-03 0.128D-01-0.725D-01 0.188D+00-0.305D+00 Coeff-Com: 0.201D+00 0.199D+00-0.797D+00 0.157D+01 Coeff: -0.237D-03-0.424D-03 0.128D-01-0.725D-01 0.188D+00-0.305D+00 Coeff: 0.201D+00 0.199D+00-0.797D+00 0.157D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=8.11D-04 DE=-4.63D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.258413759525553 Delta-E= -0.000002276027 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.258413759525553 IErMin=11 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.103D-02-0.386D-02 0.116D-01-0.408D-01 0.941D-01 Coeff-Com: 0.140D+00-0.906D+00 0.603D-01-0.804D+00 0.245D+01 Coeff: -0.173D-03 0.103D-02-0.386D-02 0.116D-01-0.408D-01 0.941D-01 Coeff: 0.140D+00-0.906D+00 0.603D-01-0.804D+00 0.245D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.28D-04 MaxDP=2.40D-03 DE=-2.28D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.258409337485816 Delta-E= -0.000004422040 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.258409337485816 IErMin=12 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-03 0.224D-02-0.439D-02 0.265D-02-0.910D-02 0.363D-01 Coeff-Com: 0.201D+00-0.956D+00 0.306D+00-0.978D+00 0.226D+01 0.143D+00 Coeff: -0.513D-03 0.224D-02-0.439D-02 0.265D-02-0.910D-02 0.363D-01 Coeff: 0.201D+00-0.956D+00 0.306D+00-0.978D+00 0.226D+01 0.143D+00 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=6.21D-05 DE=-4.42D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.258409225298223 Delta-E= -0.000000112188 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.258409225298223 IErMin=13 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 6.22D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.126D-01-0.169D-01-0.186D-01 0.130D+00-0.326D+00 Coeff-Com: 0.386D+00-0.998D-02-0.272D+00 0.562D+00-0.123D+01-0.105D+00 Coeff-Com: 0.189D+01 Coeff: -0.344D-02 0.126D-01-0.169D-01-0.186D-01 0.130D+00-0.326D+00 Coeff: 0.386D+00-0.998D-02-0.272D+00 0.562D+00-0.123D+01-0.105D+00 Coeff: 0.189D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.57D-04 MaxDP=1.67D-03 DE=-1.12D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.258408128106410 Delta-E= -0.000001097192 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.258408128106410 IErMin=14 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 6.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.687D-02-0.418D-02-0.393D-01 0.151D+00-0.340D+00 Coeff-Com: 0.437D+00-0.133D+00-0.155D-01 0.287D+00-0.847D+00-0.364D+00 Coeff-Com: 0.128D+01 0.582D+00 Coeff: -0.202D-02 0.687D-02-0.418D-02-0.393D-01 0.151D+00-0.340D+00 Coeff: 0.437D+00-0.133D+00-0.155D-01 0.287D+00-0.847D+00-0.364D+00 Coeff: 0.128D+01 0.582D+00 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=1.34D-04 DE=-1.10D-06 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.258408069535591 Delta-E= -0.000000058571 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.258408069535591 IErMin=15 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 6.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-03-0.285D-02 0.143D-02 0.186D-01-0.737D-01 0.163D+00 Coeff-Com: -0.211D+00 0.398D-01 0.332D-01-0.103D+00 0.356D+00 0.156D+00 Coeff-Com: -0.688D+00-0.298D+00 0.161D+01 Coeff: 0.824D-03-0.285D-02 0.143D-02 0.186D-01-0.737D-01 0.163D+00 Coeff: -0.211D+00 0.398D-01 0.332D-01-0.103D+00 0.356D+00 0.156D+00 Coeff: -0.688D+00-0.298D+00 0.161D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.23D-05 MaxDP=2.53D-04 DE=-5.86D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.258408049839133 Delta-E= -0.000000019696 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.258408049839133 IErMin=16 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.155D-02 0.849D-03 0.964D-02-0.389D-01 0.885D-01 Coeff-Com: -0.122D+00 0.306D-01 0.244D-01-0.677D-01 0.199D+00 0.807D-01 Coeff-Com: -0.378D+00-0.201D+00 0.900D+00 0.475D+00 Coeff: 0.451D-03-0.155D-02 0.849D-03 0.964D-02-0.389D-01 0.885D-01 Coeff: -0.122D+00 0.306D-01 0.244D-01-0.677D-01 0.199D+00 0.807D-01 Coeff: -0.378D+00-0.201D+00 0.900D+00 0.475D+00 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=9.61D-06 DE=-1.97D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.258408048828059 Delta-E= -0.000000001011 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.258408048828059 IErMin=17 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-04 0.168D-03 0.163D-03-0.264D-02 0.981D-02-0.215D-01 Coeff-Com: 0.297D-01-0.114D-01 0.107D-01 0.141D-01-0.641D-01-0.331D-01 Coeff-Com: 0.125D+00 0.876D-01-0.452D+00-0.191D+00 0.150D+01 Coeff: -0.541D-04 0.168D-03 0.163D-03-0.264D-02 0.981D-02-0.215D-01 Coeff: 0.297D-01-0.114D-01 0.107D-01 0.141D-01-0.641D-01-0.331D-01 Coeff: 0.125D+00 0.876D-01-0.452D+00-0.191D+00 0.150D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=6.19D-06 DE=-1.01D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.258408048646871 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.258408048646871 IErMin=18 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-04-0.727D-04-0.104D-04 0.854D-03-0.334D-02 0.668D-02 Coeff-Com: -0.885D-02-0.249D-02 0.204D-02-0.120D-02 0.697D-02 0.125D-01 Coeff-Com: -0.243D-01-0.389D-01 0.198D+00 0.101D+00-0.961D+00 0.171D+01 Coeff: 0.214D-04-0.727D-04-0.104D-04 0.854D-03-0.334D-02 0.668D-02 Coeff: -0.885D-02-0.249D-02 0.204D-02-0.120D-02 0.697D-02 0.125D-01 Coeff: -0.243D-01-0.389D-01 0.198D+00 0.101D+00-0.961D+00 0.171D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=6.14D-06 DE=-1.81D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.258408048618975 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.258408048618975 IErMin=19 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 5.33D-13 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04 0.119D-03-0.168D-03-0.134D-03 0.860D-03-0.157D-02 Coeff-Com: 0.288D-02-0.403D-02 0.138D-02-0.465D-02 0.157D-01 0.199D-02 Coeff-Com: -0.242D-01-0.572D-02 0.326D-01 0.101D-01-0.745D-01-0.111D+00 Coeff-Com: 0.116D+01 Coeff: -0.310D-04 0.119D-03-0.168D-03-0.134D-03 0.860D-03-0.157D-02 Coeff: 0.288D-02-0.403D-02 0.138D-02-0.465D-02 0.157D-01 0.199D-02 Coeff: -0.242D-01-0.572D-02 0.326D-01 0.101D-01-0.745D-01-0.111D+00 Coeff: 0.116D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=7.30D-07 DE=-2.79D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.258408048614854 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.258408048614854 IErMin=20 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 6.93D-14 BMatP= 5.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-04-0.727D-04 0.850D-04 0.172D-03-0.810D-03 0.167D-02 Coeff-Com: -0.272D-02 0.363D-02-0.162D-02 0.200D-02-0.615D-02-0.143D-02 Coeff-Com: 0.105D-01 0.452D-02-0.232D-01-0.976D-02 0.105D+00-0.209D+00 Coeff-Com: -0.312D+00 0.144D+01 Coeff: 0.196D-04-0.727D-04 0.850D-04 0.172D-03-0.810D-03 0.167D-02 Coeff: -0.272D-02 0.363D-02-0.162D-02 0.200D-02-0.615D-02-0.143D-02 Coeff: 0.105D-01 0.452D-02-0.232D-01-0.976D-02 0.105D+00-0.209D+00 Coeff: -0.312D+00 0.144D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=3.65D-07 DE=-4.12D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.258408048614513 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.32D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.258408048614513 IErMin=20 ErrMin= 8.32D-09 ErrMax= 8.32D-09 EMaxC= 1.00D-01 BMatC= 5.05D-15 BMatP= 6.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.56D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.57D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.57D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.89D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.61D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.155D-03-0.760D-03 0.308D-03-0.380D-03 0.176D-02 0.391D-03 Coeff-Com: -0.287D-02-0.139D-02 0.680D-02 0.224D-02-0.282D-01 0.750D-01 Coeff-Com: -0.782D-02-0.419D+00 0.137D+01 Coeff: 0.155D-03-0.760D-03 0.308D-03-0.380D-03 0.176D-02 0.391D-03 Coeff: -0.287D-02-0.139D-02 0.680D-02 0.224D-02-0.282D-01 0.750D-01 Coeff: -0.782D-02-0.419D+00 0.137D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=8.61D-08 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.258408048614186 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.96D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.258408048614186 IErMin=16 ErrMin= 2.96D-09 ErrMax= 2.96D-09 EMaxC= 1.00D-01 BMatC= 6.50D-16 BMatP= 5.05D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.83D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.142D-03-0.309D-04 0.645D-04-0.503D-03-0.111D-03 0.889D-03 Coeff-Com: 0.412D-03-0.207D-02-0.367D-03 0.794D-02-0.238D-01 0.250D-02 Coeff-Com: 0.150D+00-0.783D+00 0.165D+01 Coeff: 0.142D-03-0.309D-04 0.645D-04-0.503D-03-0.111D-03 0.889D-03 Coeff: 0.412D-03-0.207D-02-0.367D-03 0.794D-02-0.238D-01 0.250D-02 Coeff: 0.150D+00-0.783D+00 0.165D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=8.05D-08 DE=-3.27D-13 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.258408048614257 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.01D-10 at cycle 23 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.258408048614186 IErMin=16 ErrMin= 8.01D-10 ErrMax= 8.01D-10 EMaxC= 1.00D-01 BMatC= 5.63D-17 BMatP= 6.50D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.36D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.671D-04-0.125D-05 0.193D-03 0.170D-04-0.283D-03-0.882D-04 Coeff-Com: 0.445D-03-0.139D-05-0.150D-02 0.552D-02 0.433D-02-0.580D-01 Coeff-Com: 0.301D+00-0.778D+00 0.153D+01 Coeff: -0.671D-04-0.125D-05 0.193D-03 0.170D-04-0.283D-03-0.882D-04 Coeff: 0.445D-03-0.139D-05-0.150D-02 0.552D-02 0.433D-02-0.580D-01 Coeff: 0.301D+00-0.778D+00 0.153D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=1.50D-08 DE= 7.11D-14 OVMax= 0.00D+00 Cycle 24 Pass 2 IDiag 1: RMSDP=2.73D-09 MaxDP=1.50D-08 DE= 7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.258408048614 A.U. after 24 cycles Convg = 0.2726D-08 -V/T = 1.0139 KE=-1.856348825834D+01 PE=-2.002373049671D+02 EE= 9.928567616078D+01 Leave Link 502 at Wed May 5 14:05:37 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:05:38 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:05:38 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:05:38 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 4.95707524D-01 3.75969828D-01 5.42625925D-01 Cartesian Forces: Max 0.116240904 RMS 0.027586376 Leave Link 716 at Wed May 5 14:05:38 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.258408048614 ONIOM: gridpoint 2 method: high system: model energy: -230.528545295211 ONIOM: gridpoint 3 method: low system: real energy: 0.185425692179 ONIOM: extrapolated energy = -230.601527651646 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=0.1325) and UGrDif(L=0.2178) is 85.64 degs Angle of Force (L=0.2232) and UGrDif(L=0.2178) is 30.65 degs Angle of Force (L=0.2232) and DerCp (L=0.1325) is 107.85 degs Conical Intersection: SCoef= 0.30196524 EDif= -0.03288420 (' Scaled Projected Gradient of iVec State. ') 0.0035278634 -0.0090531070 -0.0091388527 -0.0044907966 0.0208736254 0.0433762867 0.0217323167 -0.0352620656 -0.0566082100 0.0088010999 0.0156576032 0.0440962457 -0.0031831446 -0.0055923132 -0.0061309079 -0.0090387985 0.0047418415 -0.0131355666 -0.0003076166 0.0046460756 -0.0014544710 -0.0016891098 0.0054459983 0.0018267294 0.0004940513 -0.0030978086 -0.0045659903 -0.0008432172 0.0009152791 0.0006717992 -0.0028172925 -0.0031438282 -0.0024028906 0.0000285913 -0.0009237392 -0.0006040742 -0.0004786130 0.0004372353 0.0011759235 -0.0004680868 0.0023065006 0.0011552184 0.0005697622 -0.0002572230 -0.0002328319 -0.0003351928 0.0001386391 0.0000873222 -0.0010775220 0.0002163388 0.0004594964 -0.0004689469 0.0006773654 0.0000437242 0.0005299792 -0.0002773528 0.0004416202 -0.0003286382 -0.0001628647 0.0001258200 0.0003362754 0.0002067803 0.0004623996 -0.0004083537 -0.0000186383 -0.0004907356 -0.0101683944 0.0053473935 0.0009345269 -0.0012846296 -0.0013892316 0.0013669530 -0.0000527840 -0.0005724269 -0.0008238336 0.0009229698 -0.0017587276 0.0001110403 0.0004480163 -0.0006529273 -0.0000743845 0.0004795365 0.0003652763 0.0001461349 -0.0010165214 0.0003228039 -0.0011587285 0.0001820561 -0.0001778595 -0.0000728129 -0.0001922127 0.0003355997 0.0001375607 0.0007455896 -0.0003858667 -0.0000331362 0.0000872580 0.0000140731 0.0003473034 -0.0002354944 0.0000775509 -0.0000386780 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 14:05:39 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003527863 0.009053107 0.009138853 2 6 0.004490797 -0.020873625 -0.043376287 3 6 -0.021732317 0.035262066 0.056608210 4 6 -0.008801100 -0.015657603 -0.044096246 5 6 0.003183145 0.005592313 0.006130908 6 6 0.009038798 -0.004741841 0.013135567 7 1 0.000307617 -0.004646076 0.001454471 8 1 0.001689110 -0.005445998 -0.001826729 9 1 -0.000494051 0.003097809 0.004565990 10 1 0.000843217 -0.000915279 -0.000671799 11 6 0.002817293 0.003143828 0.002402891 12 1 -0.000028591 0.000923739 0.000604074 13 1 0.000478613 -0.000437235 -0.001175924 14 6 0.000468087 -0.002306501 -0.001155218 15 1 -0.000569762 0.000257223 0.000232832 16 1 0.000335193 -0.000138639 -0.000087322 17 6 0.001077522 -0.000216339 -0.000459496 18 1 0.000468947 -0.000677365 -0.000043724 19 1 -0.000529979 0.000277353 -0.000441620 20 6 0.000328638 0.000162865 -0.000125820 21 1 -0.000336275 -0.000206780 -0.000462400 22 1 0.000408354 0.000018638 0.000490736 23 6 0.010168394 -0.005347393 -0.000934527 24 1 0.001284630 0.001389232 -0.001366953 25 1 0.000052784 0.000572427 0.000823834 26 6 -0.000922970 0.001758728 -0.000111040 27 1 -0.000448016 0.000652927 0.000074385 28 1 -0.000479536 -0.000365276 -0.000146135 29 6 0.001016521 -0.000322804 0.001158729 30 1 -0.000182056 0.000177860 0.000072813 31 1 0.000192213 -0.000335600 -0.000137561 32 6 -0.000745590 0.000385867 0.000033136 33 1 -0.000087258 -0.000014073 -0.000347303 34 1 0.000235494 -0.000077551 0.000038678 ------------------------------------------------------------------- Cartesian Forces: Max 0.056608210 RMS 0.010066553 Leave Link 716 at Wed May 5 14:05:39 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021109321 RMS 0.004762275 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 2 3 ITU= 0 0 0 Eigenvalues --- 0.00465 0.00504 0.00537 0.00663 0.00852 Eigenvalues --- 0.00916 0.01192 0.01402 0.01513 0.01540 Eigenvalues --- 0.01620 0.01632 0.02108 0.02550 0.03275 Eigenvalues --- 0.03565 0.03653 0.03794 0.03979 0.04392 Eigenvalues --- 0.04522 0.04732 0.04795 0.04909 0.04944 Eigenvalues --- 0.04999 0.05175 0.05351 0.06099 0.06324 Eigenvalues --- 0.06675 0.07412 0.08140 0.08276 0.08433 Eigenvalues --- 0.08468 0.08473 0.08596 0.08665 0.09008 Eigenvalues --- 0.09382 0.09622 0.11256 0.12208 0.12336 Eigenvalues --- 0.12411 0.12631 0.12769 0.13863 0.14377 Eigenvalues --- 0.15098 0.15749 0.15851 0.16494 0.20158 Eigenvalues --- 0.20750 0.21243 0.21647 0.21929 0.21994 Eigenvalues --- 0.22693 0.24689 0.27108 0.29316 0.29480 Eigenvalues --- 0.29578 0.29729 0.30441 0.30512 0.30625 Eigenvalues --- 0.31165 0.31193 0.31212 0.31237 0.31268 Eigenvalues --- 0.31278 0.31279 0.31286 0.31292 0.31300 Eigenvalues --- 0.31311 0.31320 0.31322 0.31355 0.31358 Eigenvalues --- 0.31418 0.32406 0.33590 0.35439 0.36714 Eigenvalues --- 0.36732 0.36745 0.36747 0.38498 0.42032 Eigenvalues --- 0.62752 Angle between quadratic step and forces= 62.18 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.04983502 RMS(Int)= 0.00964064 Iteration 2 RMS(Cart)= 0.01025061 RMS(Int)= 0.00268648 Iteration 3 RMS(Cart)= 0.00018004 RMS(Int)= 0.00268012 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00268012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83373 -0.01690 0.00000 -0.00433 -0.00325 2.83049 R2 2.66181 -0.00681 0.00000 -0.04117 -0.04006 2.62175 R3 2.77585 -0.00503 0.00000 -0.00760 -0.00667 2.76918 R4 2.81109 -0.02111 0.00000 -0.11121 -0.11132 2.69977 R5 2.02958 0.00249 0.00000 0.00510 0.00510 2.03469 R6 2.87853 -0.02107 0.00000 -0.07910 -0.07804 2.80050 R7 2.03966 0.00029 0.00000 0.00190 0.00190 2.04156 R8 2.79787 -0.01447 0.00000 0.00658 0.00540 2.80327 R9 2.77176 -0.00130 0.00000 -0.01759 -0.01678 2.75498 R10 2.64942 0.00461 0.00000 -0.00694 -0.00723 2.64218 R11 2.03028 0.00000 0.00000 0.00044 0.00044 2.03072 R12 2.02927 -0.00017 0.00000 -0.00065 -0.00065 2.02862 R13 2.12202 -0.00022 0.00000 -0.00074 -0.00074 2.12128 R14 2.12293 0.00088 0.00000 0.00249 0.00249 2.12542 R15 2.88705 -0.00216 0.00000 -0.00687 -0.00718 2.87987 R16 2.12049 0.00034 0.00000 0.00111 0.00111 2.12161 R17 2.12116 -0.00009 0.00000 -0.00033 -0.00033 2.12082 R18 2.86680 -0.00001 0.00000 -0.00093 -0.00137 2.86542 R19 2.11959 0.00053 0.00000 0.00064 0.00064 2.12023 R20 2.12017 -0.00016 0.00000 -0.00046 -0.00046 2.11971 R21 2.86594 0.00276 0.00000 0.00148 0.00024 2.86617 R22 2.12612 0.00033 0.00000 0.00081 0.00081 2.12693 R23 2.12053 -0.00038 0.00000 -0.00104 -0.00104 2.11950 R24 2.86416 0.00065 0.00000 -0.00048 -0.00095 2.86321 R25 2.12422 0.00206 0.00000 0.00569 0.00569 2.12991 R26 2.12114 0.00044 0.00000 0.00113 0.00113 2.12227 R27 2.87360 0.00100 0.00000 0.00284 0.00309 2.87669 R28 2.12081 0.00055 0.00000 0.00144 0.00144 2.12225 R29 2.12150 0.00049 0.00000 0.00162 0.00162 2.12312 R30 2.86349 0.00266 0.00000 0.00372 0.00278 2.86627 R31 2.12020 -0.00025 0.00000 0.00001 0.00001 2.12021 R32 2.12242 -0.00017 0.00000 -0.00060 -0.00060 2.12181 R33 2.86608 0.00009 0.00000 0.00102 0.00092 2.86700 R34 2.12159 -0.00034 0.00000 -0.00108 -0.00108 2.12051 R35 2.12146 -0.00017 0.00000 -0.00048 -0.00048 2.12098 A1 1.99414 -0.00195 0.00000 0.01286 0.01082 2.00496 A2 2.11812 -0.00336 0.00000 -0.00824 -0.00852 2.10960 A3 2.12482 0.00556 0.00000 0.01557 0.01560 2.14042 A4 1.98675 0.01549 0.00000 0.13130 0.11893 2.10568 A5 2.13370 -0.00798 0.00000 -0.01826 -0.03318 2.10052 A6 2.11961 -0.00491 0.00000 -0.02778 -0.04270 2.07691 A7 1.37614 0.01699 0.00000 0.08522 0.07855 1.45469 A8 2.06227 0.00428 0.00000 0.01722 0.01016 2.07244 A9 2.02743 0.00682 0.00000 0.09846 0.09792 2.12536 A10 1.96047 0.01469 0.00000 0.12393 0.11436 2.07482 A11 2.22827 -0.01651 0.00000 -0.10284 -0.10528 2.12299 A12 2.07124 0.00284 0.00000 0.01710 0.01350 2.08474 A13 2.01974 -0.00611 0.00000 0.00892 0.00467 2.02441 A14 2.13407 -0.00027 0.00000 -0.02152 -0.01947 2.11460 A15 2.12597 0.00637 0.00000 0.01093 0.01311 2.13908 A16 1.97149 0.00746 0.00000 0.00916 0.00784 1.97933 A17 2.14902 -0.00377 0.00000 -0.00560 -0.00546 2.14356 A18 2.15367 -0.00303 0.00000 0.00190 0.00246 2.15613 A19 1.92386 -0.00039 0.00000 -0.00330 -0.00267 1.92118 A20 1.90552 0.00116 0.00000 -0.00480 -0.00574 1.89978 A21 1.97697 -0.00224 0.00000 0.00282 0.00330 1.98027 A22 1.86646 -0.00002 0.00000 0.00313 0.00318 1.86965 A23 1.90877 0.00161 0.00000 -0.00301 -0.00404 1.90473 A24 1.87849 0.00001 0.00000 0.00542 0.00619 1.88468 A25 1.88767 0.00094 0.00000 0.00357 0.00394 1.89161 A26 1.88656 -0.00015 0.00000 0.00378 0.00496 1.89152 A27 1.99976 -0.00099 0.00000 -0.01080 -0.01341 1.98635 A28 1.86830 -0.00016 0.00000 0.00156 0.00117 1.86947 A29 1.91348 -0.00101 0.00000 -0.00150 0.00002 1.91351 A30 1.90354 0.00142 0.00000 0.00418 0.00419 1.90773 A31 1.91714 -0.00032 0.00000 -0.00046 -0.00111 1.91602 A32 1.91580 0.00003 0.00000 -0.00140 -0.00156 1.91425 A33 1.95195 -0.00015 0.00000 0.00045 0.00180 1.95376 A34 1.86139 0.00018 0.00000 0.00073 0.00095 1.86234 A35 1.90595 0.00071 0.00000 0.00266 0.00188 1.90783 A36 1.90936 -0.00042 0.00000 -0.00196 -0.00200 1.90736 A37 1.89958 0.00002 0.00000 0.00082 0.00111 1.90070 A38 1.90393 -0.00023 0.00000 -0.00277 -0.00191 1.90202 A39 1.97023 0.00018 0.00000 0.00172 -0.00025 1.96998 A40 1.87158 0.00005 0.00000 0.00062 0.00033 1.87191 A41 1.90479 0.00042 0.00000 0.00413 0.00445 1.90923 A42 1.91113 -0.00044 0.00000 -0.00452 -0.00369 1.90744 A43 1.90914 -0.00016 0.00000 -0.00121 -0.00143 1.90771 A44 1.92640 0.00377 0.00000 0.00769 0.00703 1.93343 A45 1.94871 -0.00519 0.00000 -0.00435 -0.00291 1.94579 A46 1.87631 -0.00098 0.00000 -0.00368 -0.00348 1.87283 A47 1.87973 0.00391 0.00000 0.00793 0.00662 1.88635 A48 1.92150 -0.00120 0.00000 -0.00635 -0.00585 1.91565 A49 1.87694 0.00286 0.00000 0.00307 0.00260 1.87954 A50 1.89340 0.00090 0.00000 0.00409 0.00349 1.89689 A51 1.99207 -0.00576 0.00000 -0.01039 -0.00867 1.98340 A52 1.86990 -0.00090 0.00000 0.00075 0.00099 1.87089 A53 1.90274 0.00014 0.00000 0.00070 0.00039 1.90312 A54 1.92445 0.00299 0.00000 0.00241 0.00174 1.92619 A55 1.92119 -0.00027 0.00000 0.00010 0.00031 1.92150 A56 1.90183 -0.00231 0.00000 -0.00108 -0.00045 1.90138 A57 1.97312 0.00446 0.00000 0.00117 -0.00024 1.97288 A58 1.86608 0.00059 0.00000 -0.00068 -0.00090 1.86518 A59 1.90260 -0.00234 0.00000 0.00054 0.00093 1.90353 A60 1.89583 -0.00032 0.00000 -0.00017 0.00030 1.89613 A61 1.97431 0.00058 0.00000 0.00298 0.00092 1.97523 A62 1.91155 -0.00133 0.00000 -0.00453 -0.00370 1.90785 A63 1.90256 0.00101 0.00000 0.00311 0.00349 1.90605 A64 1.89893 0.00016 0.00000 -0.00128 -0.00096 1.89797 A65 1.90275 -0.00054 0.00000 -0.00035 0.00056 1.90331 A66 1.87093 0.00010 0.00000 -0.00007 -0.00038 1.87055 D1 -0.80948 0.00995 0.00000 0.07337 0.07570 -0.73379 D2 2.63963 0.00150 0.00000 -0.21882 -0.21916 2.42047 D3 2.64846 0.00802 0.00000 0.00307 0.00581 2.65428 D4 -0.18561 -0.00043 0.00000 -0.28912 -0.28905 -0.47465 D5 -0.13131 0.00366 0.00000 -0.02087 -0.01714 -0.14845 D6 -3.13332 -0.00121 0.00000 -0.06324 -0.06182 3.08805 D7 2.69258 0.00379 0.00000 0.04493 0.04925 2.74182 D8 -0.30943 -0.00108 0.00000 0.00256 0.00457 -0.30486 D9 -0.51532 0.00218 0.00000 0.08542 0.08433 -0.43099 D10 -2.56067 0.00175 0.00000 0.08639 0.08540 -2.47528 D11 1.62967 0.00238 0.00000 0.08104 0.07942 1.70909 D12 2.96632 0.00163 0.00000 0.01080 0.01026 2.97658 D13 0.92097 0.00119 0.00000 0.01177 0.01132 0.93229 D14 -1.17187 0.00183 0.00000 0.00642 0.00535 -1.16652 D15 1.42423 -0.01777 0.00000 -0.15061 -0.15211 1.27212 D16 -2.87203 -0.00148 0.00000 0.00390 0.00299 -2.86904 D17 -2.02212 -0.01004 0.00000 0.14050 0.14015 -1.88197 D18 -0.03520 0.00625 0.00000 0.29501 0.29525 0.26005 D19 -1.42271 0.01704 0.00000 0.17191 0.17478 -1.24792 D20 1.95449 0.01088 0.00000 -0.02608 -0.02252 1.93197 D21 2.83512 0.00448 0.00000 0.11230 0.10895 2.94406 D22 -0.07087 -0.00168 0.00000 -0.08569 -0.08836 -0.15922 D23 0.81964 -0.00776 0.00000 -0.10119 -0.11194 0.70770 D24 -2.40908 -0.00754 0.00000 -0.12179 -0.13042 -2.53950 D25 -2.53414 -0.00531 0.00000 0.05737 0.06279 -2.47134 D26 0.52033 -0.00509 0.00000 0.03677 0.04432 0.56465 D27 1.89360 0.00540 0.00000 0.09579 0.09016 1.98375 D28 -0.16742 0.00444 0.00000 0.09644 0.09109 -0.07633 D29 -2.31074 0.00692 0.00000 0.10214 0.09564 -2.21510 D30 -0.99933 -0.00226 0.00000 -0.12419 -0.11999 -1.11932 D31 -3.06035 -0.00322 0.00000 -0.12354 -0.11906 3.10378 D32 1.07952 -0.00074 0.00000 -0.11784 -0.11451 0.96501 D33 0.11220 -0.00468 0.00000 0.02692 0.02695 0.13915 D34 3.11377 0.00015 0.00000 0.06874 0.07128 -3.09813 D35 -2.94271 -0.00454 0.00000 0.04919 0.04750 -2.89521 D36 0.05886 0.00029 0.00000 0.09100 0.09183 0.15069 D37 1.18307 0.00064 0.00000 0.00673 0.00593 1.18899 D38 -3.08298 0.00087 0.00000 0.01239 0.01197 -3.07101 D39 -0.95679 0.00192 0.00000 0.01335 0.01205 -0.94474 D40 -2.94681 -0.00024 0.00000 0.00219 0.00177 -2.94504 D41 -0.92967 -0.00001 0.00000 0.00785 0.00781 -0.92186 D42 1.19652 0.00104 0.00000 0.00881 0.00789 1.20441 D43 -0.92513 0.00058 0.00000 0.00726 0.00677 -0.91836 D44 1.09201 0.00081 0.00000 0.01292 0.01282 1.10483 D45 -3.06498 0.00186 0.00000 0.01388 0.01289 -3.05209 D46 -0.35177 -0.00028 0.00000 -0.05463 -0.05478 -0.40655 D47 -2.39312 -0.00032 0.00000 -0.05444 -0.05437 -2.44749 D48 1.76744 0.00030 0.00000 -0.05128 -0.05196 1.71548 D49 -2.47759 -0.00004 0.00000 -0.05056 -0.05057 -2.52817 D50 1.76424 -0.00008 0.00000 -0.05036 -0.05016 1.71408 D51 -0.35838 0.00054 0.00000 -0.04720 -0.04775 -0.40613 D52 1.76513 -0.00009 0.00000 -0.05400 -0.05441 1.71072 D53 -0.27622 -0.00013 0.00000 -0.05380 -0.05400 -0.33022 D54 -2.39884 0.00049 0.00000 -0.05064 -0.05159 -2.45043 D55 -0.77051 0.00013 0.00000 0.01824 0.01850 -0.75201 D56 1.26627 0.00007 0.00000 0.01790 0.01846 1.28473 D57 -2.88813 -0.00053 0.00000 0.01129 0.01223 -2.87590 D58 1.35515 0.00012 0.00000 0.01978 0.01959 1.37473 D59 -2.89125 0.00006 0.00000 0.01944 0.01954 -2.87171 D60 -0.76247 -0.00055 0.00000 0.01284 0.01331 -0.74916 D61 -2.89684 0.00049 0.00000 0.02107 0.02066 -2.87619 D62 -0.86006 0.00043 0.00000 0.02072 0.02061 -0.83944 D63 1.26872 -0.00017 0.00000 0.01412 0.01438 1.28311 D64 1.46013 0.00019 0.00000 -0.00122 -0.00197 1.45816 D65 -0.66125 0.00055 0.00000 0.00165 0.00129 -0.65996 D66 -2.70322 0.00061 0.00000 0.00253 0.00185 -2.70137 D67 -0.65455 -0.00025 0.00000 -0.00631 -0.00637 -0.66091 D68 -2.77592 0.00011 0.00000 -0.00343 -0.00311 -2.77903 D69 1.46530 0.00017 0.00000 -0.00256 -0.00255 1.46275 D70 -2.69834 -0.00030 0.00000 -0.00685 -0.00720 -2.70554 D71 1.46347 0.00007 0.00000 -0.00397 -0.00395 1.45953 D72 -0.57850 0.00012 0.00000 -0.00310 -0.00338 -0.58188 D73 -2.96960 0.00085 0.00000 0.05089 0.05122 -2.91838 D74 -0.95265 0.00175 0.00000 0.05546 0.05554 -0.89711 D75 1.20044 0.00231 0.00000 0.05445 0.05441 1.25485 D76 -0.87339 0.00007 0.00000 0.05190 0.05196 -0.82142 D77 1.14356 0.00097 0.00000 0.05646 0.05629 1.19985 D78 -2.98653 0.00153 0.00000 0.05545 0.05515 -2.93138 D79 1.16747 0.00048 0.00000 0.04858 0.04839 1.21586 D80 -3.09876 0.00138 0.00000 0.05314 0.05271 -3.04605 D81 -0.94567 0.00194 0.00000 0.05213 0.05158 -0.89410 D82 -0.34991 0.00107 0.00000 -0.02355 -0.02357 -0.37348 D83 1.69127 0.00028 0.00000 -0.02495 -0.02474 1.66653 D84 -2.48219 0.00117 0.00000 -0.02515 -0.02483 -2.50702 D85 -2.44869 0.00111 0.00000 -0.02113 -0.02147 -2.47015 D86 -0.40751 0.00032 0.00000 -0.02252 -0.02264 -0.43014 D87 1.70222 0.00121 0.00000 -0.02272 -0.02273 1.67949 D88 1.78628 0.00038 0.00000 -0.02385 -0.02391 1.76237 D89 -2.45572 -0.00041 0.00000 -0.02524 -0.02508 -2.48081 D90 -0.34600 0.00049 0.00000 -0.02544 -0.02517 -0.37117 D91 1.28110 0.00207 0.00000 0.02446 0.02403 1.30513 D92 -2.87362 0.00086 0.00000 0.01976 0.01924 -2.85438 D93 -0.83863 0.00078 0.00000 0.01877 0.01856 -0.82007 D94 -0.86155 0.00107 0.00000 0.02314 0.02312 -0.83843 D95 1.26691 -0.00013 0.00000 0.01843 0.01833 1.28524 D96 -2.98128 -0.00022 0.00000 0.01744 0.01766 -2.96363 D97 -2.88896 0.00182 0.00000 0.02374 0.02351 -2.86544 D98 -0.76050 0.00062 0.00000 0.01904 0.01873 -0.74177 D99 1.27449 0.00053 0.00000 0.01805 0.01805 1.29254 Item Value Threshold Converged? Maximum Force 0.021109 0.000450 NO RMS Force 0.004762 0.000300 NO Maximum Displacement 0.299352 0.001800 NO RMS Displacement 0.052791 0.001200 NO Predicted change in Energy=-1.560980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 14:05:41 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006491 -3.054766 -0.213479 2 6 0 1.297907 -2.597094 0.391729 3 6 0 2.335679 -2.057378 -0.428510 4 6 0 1.426840 -0.889731 -0.511043 5 6 0 0.180621 -1.006724 -1.307160 6 6 0 -0.506404 -2.219315 -1.195191 7 1 0 1.461652 -2.681400 1.452570 8 1 0 3.331897 -1.975015 -0.018738 9 1 0 -0.211982 -0.167729 -1.851895 10 1 0 -1.398773 -2.448457 -1.746169 11 6 0 -0.787815 -4.111125 0.419401 12 1 0 -0.127655 -4.764169 1.050113 13 1 0 -1.229742 -4.763658 -0.383036 14 6 0 -1.930591 -3.580048 1.276415 15 1 0 -2.689845 -3.105193 0.599280 16 1 0 -2.432396 -4.450760 1.776006 17 6 0 -1.492603 -2.581670 2.330278 18 1 0 -0.406078 -2.731269 2.566740 19 1 0 -2.057779 -2.764448 3.281795 20 6 0 -1.715884 -1.149963 1.882195 21 1 0 -1.390825 -1.048763 0.809394 22 1 0 -2.813602 -0.922922 1.920000 23 6 0 1.751454 0.378829 0.129873 24 1 0 1.920202 1.163589 -0.661345 25 1 0 2.700812 0.293686 0.723778 26 6 0 0.620797 0.853093 1.032102 27 1 0 0.825655 1.923871 1.301738 28 1 0 -0.338098 0.835581 0.446886 29 6 0 0.477099 0.041038 2.305088 30 1 0 0.952405 -0.966919 2.175032 31 1 0 1.032400 0.558792 3.132304 32 6 0 -0.967076 -0.143426 2.731803 33 1 0 -0.986867 -0.474854 3.803682 34 1 0 -1.493350 0.846627 2.681255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497831 0.000000 3 C 2.542860 1.428655 0.000000 4 C 2.606398 1.935642 1.481958 0.000000 5 C 2.328290 2.581440 2.553464 1.483426 0.000000 6 C 1.387371 2.432401 2.948129 2.444030 1.398184 7 H 2.243349 1.076709 2.166053 2.658395 3.472994 8 H 3.501730 2.166236 1.080345 2.247098 3.539514 9 H 3.326728 3.635303 3.476691 2.237166 1.074610 10 H 2.165990 3.444529 3.979359 3.455322 2.183073 11 C 1.465385 2.577459 3.833151 4.018433 3.681873 12 H 2.129958 2.676175 3.947285 4.457009 4.446365 13 H 2.115971 3.418080 4.476410 4.699056 4.117971 14 C 2.499599 3.488850 4.840078 4.658879 4.213558 15 H 2.816620 4.025346 5.235472 4.805016 4.034558 16 H 3.443112 4.389472 5.772583 5.727584 5.309911 17 C 2.990284 3.397817 4.747793 4.411226 4.302451 18 H 2.829219 2.766269 4.116174 4.027853 4.280815 19 H 4.069697 4.431831 5.793858 5.481127 5.399864 20 C 3.314618 3.660412 4.751623 3.958790 3.713385 21 H 2.650058 3.130664 4.054201 3.115780 2.636476 22 H 4.129094 4.694995 5.772139 4.887988 4.403062 23 C 3.866828 3.021654 2.566752 1.457873 2.540145 24 H 4.653750 3.954612 3.255989 2.117102 2.855430 25 H 4.398858 3.230327 2.643595 2.132666 3.488143 26 C 4.147312 3.573841 3.680360 2.463420 3.020731 27 H 5.268181 4.635759 4.596115 3.400581 3.976279 28 H 3.961012 3.803000 4.035420 2.647515 2.596118 29 C 4.018539 3.360716 3.915384 3.114311 3.772802 30 H 3.310414 2.440699 3.143403 2.728745 3.566917 31 H 5.030363 4.188181 4.606765 3.940530 4.783848 32 C 4.254223 4.077571 4.955702 4.099251 4.286690 33 H 4.876503 4.622285 5.608489 4.961346 5.269403 34 H 5.084277 4.989214 5.724103 4.661890 4.705798 6 7 8 9 10 6 C 0.000000 7 H 3.331277 0.000000 8 H 4.021975 2.482246 0.000000 9 H 2.174155 4.476503 4.380163 0.000000 10 H 1.073501 4.297467 5.058399 2.573202 0.000000 11 C 2.503007 2.858611 4.661219 4.587019 2.797754 12 H 3.414839 2.650622 4.570594 5.436545 3.846746 13 H 2.767037 3.866374 5.358899 4.931120 2.691999 14 C 3.160497 3.513675 5.652198 4.938002 3.270985 15 H 2.961810 4.259417 6.157973 4.558153 2.756682 16 H 4.185308 4.289389 6.525144 6.036245 4.181305 17 C 3.678698 3.083495 5.400158 4.995765 4.079702 18 H 3.797932 2.175380 4.607502 5.112118 4.434705 19 H 4.769417 3.967286 6.369092 6.041911 5.080803 20 C 3.475149 3.553394 5.456588 4.143661 3.866738 21 H 2.484100 3.349001 4.883426 3.041110 2.913778 22 H 4.087568 4.646346 6.529377 4.643914 4.215423 23 C 3.688369 3.346418 2.839096 2.842747 4.630011 24 H 4.197314 4.411671 3.500952 2.781371 5.023874 25 H 4.503760 3.304208 2.469130 3.915529 5.516029 26 C 3.958674 3.657385 4.056171 3.170652 4.764208 27 H 5.017472 4.651425 4.819359 3.923886 5.775384 28 H 3.472338 4.076720 4.645979 2.511360 4.088939 29 C 4.281171 3.017913 4.196965 4.218877 5.111669 30 H 3.880080 1.928919 3.389819 4.267393 4.806122 31 H 5.367775 3.674861 4.651552 5.188309 6.225242 32 C 4.465738 3.738512 5.422303 4.645540 5.054875 33 H 5.316269 4.048681 5.959287 5.716670 5.904711 34 H 5.039930 4.763263 6.207627 4.818741 5.519837 11 12 13 14 15 11 C 0.000000 12 H 1.122531 0.000000 13 H 1.124724 1.807902 0.000000 14 C 1.523960 2.168856 2.155435 0.000000 15 H 2.159161 3.085494 2.418129 1.122705 0.000000 16 H 2.158791 2.436592 2.491133 1.122292 1.805967 17 C 2.547039 2.874928 3.491738 1.516317 2.168829 18 H 2.580851 2.551541 3.675623 2.170139 3.037484 19 H 3.408761 3.564362 4.255992 2.168623 2.776959 20 C 3.430679 4.034516 4.292597 2.513639 2.533258 21 H 3.145438 3.931640 3.904904 2.629992 2.441414 22 H 4.064511 4.767200 4.750141 2.873017 2.553806 23 C 5.166372 5.552326 5.966220 5.526728 5.664264 24 H 6.026938 6.500856 6.718025 6.409806 6.408136 25 H 5.627213 5.804191 6.500079 6.063095 6.373936 26 C 5.196445 5.666934 6.080706 5.120742 5.178388 27 H 6.308960 6.760325 7.196260 6.155538 6.176056 28 H 4.967182 5.636077 5.730207 4.766752 4.591692 29 C 4.732471 5.003070 5.764063 4.468490 4.778921 30 H 3.999579 4.105007 5.071558 3.993447 4.507903 31 H 5.699224 5.832252 6.767819 5.417899 5.804834 32 C 4.595865 4.988385 5.578329 3.854463 4.035796 33 H 4.971463 5.169005 5.998452 4.113383 4.481853 34 H 5.494822 6.000565 6.398020 4.664783 4.624186 16 17 18 19 20 16 H 0.000000 17 C 2.164238 0.000000 18 H 2.772701 1.121976 0.000000 19 H 2.291591 1.121703 1.800145 0.000000 20 C 3.379338 1.516713 2.164422 2.163870 0.000000 21 H 3.686840 2.161771 2.624656 3.082397 1.125525 22 H 3.551294 2.159818 3.079702 2.411840 1.121589 23 C 6.598430 4.912254 4.501775 5.858759 4.174957 24 H 7.510440 5.884217 5.567947 6.841210 5.004322 25 H 7.068719 5.332284 4.711649 6.208046 4.788868 26 C 6.164919 4.236663 4.032026 5.032145 3.192955 27 H 7.174660 5.170311 4.978727 5.849372 4.030484 28 H 5.839353 4.069109 4.149798 4.894304 2.810834 29 C 5.377857 3.280086 2.921327 3.905165 2.531106 30 H 4.873730 2.934209 2.260938 3.676580 2.690543 31 H 6.240190 4.108697 3.635050 4.540427 3.469247 32 C 4.649069 2.526349 2.653093 2.891692 1.515145 33 H 4.691359 2.620183 2.637944 2.580980 2.163180 34 H 5.455601 3.446216 3.741205 3.703929 2.162033 21 22 23 24 25 21 H 0.000000 22 H 1.809303 0.000000 23 C 3.517625 5.073347 0.000000 24 H 4.245053 5.781502 1.127098 0.000000 25 H 4.307087 5.772335 1.123055 1.812360 0.000000 26 C 2.777278 3.967075 1.522277 2.156994 2.175882 27 H 3.740553 4.661616 2.148842 2.372710 2.551030 28 H 2.188698 3.374984 2.162255 2.536865 3.099241 29 C 2.629432 3.450540 2.543549 3.484593 2.740305 30 H 2.713373 3.774889 2.575305 3.677055 2.598499 31 H 3.721849 4.296148 3.092574 3.942809 2.941917 32 C 2.166762 2.162475 3.799104 4.643071 4.204359 33 H 3.075437 2.661950 4.660906 5.574227 4.865742 34 H 2.665873 2.335353 4.154171 4.788087 4.661379 26 27 28 29 30 26 C 0.000000 27 H 1.123048 0.000000 28 H 1.123505 1.808167 0.000000 29 C 1.516764 2.161772 2.179164 0.000000 30 H 2.174557 3.022478 2.810852 1.121966 0.000000 31 H 2.160295 2.292848 3.027597 1.122815 1.802932 32 C 2.530488 3.087504 2.564159 1.517153 2.161606 33 H 3.468383 3.911373 3.661450 2.157574 2.579807 34 H 2.681299 2.905393 2.515379 2.161746 3.086572 31 32 33 34 31 H 0.000000 32 C 2.156713 0.000000 33 H 2.365716 1.122123 0.000000 34 H 2.581803 1.122374 1.806288 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8961093 0.7493768 0.5045515 Leave Link 202 at Wed May 5 14:05:41 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:05:42 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 444.530043705 ECS= 5.602303396 EG= 0.627801804 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.760148905 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 526.7681781480 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:05:42 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:05:42 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:05:42 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:05:42 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.182472673978623 DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.182472673978623 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.16D-02 EMaxC= 1.00D-01 BMatC= 5.02D-03 BMatP= 5.02D-03 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.84D-03 MaxDP=2.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.163853493518445 Delta-E= -0.018619180460 Rises=F Damp=F DIIS: error= 4.47D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.163853493518445 IErMin= 2 ErrMin= 4.47D-03 ErrMax= 4.47D-03 EMaxC= 1.00D-01 BMatC= 8.21D-04 BMatP= 5.02D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.47D-02 Coeff-Com: -0.512D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.490D+00 0.149D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.41D-03 MaxDP=1.51D-02 DE=-1.86D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.158543871783650 Delta-E= -0.005309621735 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.158543871783650 IErMin= 3 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 7.94D-05 BMatP= 8.21D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.267D+00-0.977D+00 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.264D+00-0.967D+00 0.170D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=8.06D-04 MaxDP=1.03D-02 DE=-5.31D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.157509663726842 Delta-E= -0.001034208057 Rises=F Damp=F DIIS: error= 5.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.157509663726842 IErMin= 4 ErrMin= 5.38D-04 ErrMax= 5.38D-04 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 7.94D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.38D-03 Coeff-Com: -0.144D+00 0.547D+00-0.113D+01 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.143D+00 0.544D+00-0.113D+01 0.173D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=5.45D-04 MaxDP=7.50D-03 DE=-1.03D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.157082873413856 Delta-E= -0.000426790313 Rises=F Damp=F DIIS: error= 4.90D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.157082873413856 IErMin= 5 ErrMin= 4.90D-04 ErrMax= 4.90D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.88D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03 Coeff-Com: 0.109D-01-0.479D-01 0.161D+00-0.974D+00 0.185D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.108D-01-0.477D-01 0.161D+00-0.969D+00 0.185D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=5.88D-04 MaxDP=8.20D-03 DE=-4.27D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.156722724550150 Delta-E= -0.000360148864 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.156722724550150 IErMin= 6 ErrMin= 4.06D-04 ErrMax= 4.06D-04 EMaxC= 1.00D-01 BMatC= 8.29D-06 BMatP= 1.20D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: 0.343D-02-0.149D-01 0.446D-01-0.108D+00-0.708D+00 0.178D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.342D-02-0.148D-01 0.445D-01-0.107D+00-0.705D+00 0.178D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=6.15D-04 MaxDP=8.35D-03 DE=-3.60D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.156441365591945 Delta-E= -0.000281358958 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.156441365591945 IErMin= 7 ErrMin= 2.99D-04 ErrMax= 2.99D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 8.29D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.573D-03-0.367D-02 0.127D-01 0.122D-01-0.275D+00-0.195D+00 Coeff-Com: 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.571D-03-0.366D-02 0.127D-01 0.122D-01-0.274D+00-0.195D+00 Coeff: 0.145D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.94D-04 MaxDP=6.40D-03 DE=-2.81D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.156281342365219 Delta-E= -0.000160023227 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.156281342365219 IErMin= 8 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 5.49D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.582D-02 0.165D-01-0.164D-01 0.140D-01 0.569D-01-0.505D+00 Coeff-Com: -0.286D-01 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.581D-02 0.165D-01-0.164D-01 0.139D-01 0.568D-01-0.504D+00 Coeff: -0.285D-01 0.147D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.99D-04 MaxDP=6.72D-03 DE=-1.60D-04 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.156185398013690 Delta-E= -0.000095944352 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.156185398013690 IErMin= 9 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 3.01D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.107D-01 0.364D-01-0.590D-01 0.574D-01 0.755D-01-0.280D-01 Coeff-Com: -0.545D+00 0.354D+00 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.107D-01 0.364D-01-0.589D-01 0.574D-01 0.755D-01-0.280D-01 Coeff: -0.545D+00 0.353D+00 0.112D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=2.93D-03 DE=-9.59D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.156159180243776 Delta-E= -0.000026217770 Rises=F Damp=F DIIS: error= 5.48D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.156159180243776 IErMin=10 ErrMin= 5.48D-05 ErrMax= 5.48D-05 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-02-0.151D-01 0.265D-01-0.489D-01 0.317D-01-0.383D-01 Coeff-Com: 0.105D+00-0.341D+00-0.936D-01 0.137D+01 Coeff: 0.403D-02-0.151D-01 0.265D-01-0.489D-01 0.317D-01-0.383D-01 Coeff: 0.105D+00-0.341D+00-0.936D-01 0.137D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=3.07D-03 DE=-2.62D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.156149566847489 Delta-E= -0.000009613396 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.156149566847489 IErMin=11 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 3.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.944D-04-0.846D-03 0.170D-02-0.186D-01 0.534D-01-0.529D-02 Coeff-Com: 0.383D-02-0.158D+00-0.200D+00 0.594D+00 0.730D+00 Coeff: 0.944D-04-0.846D-03 0.170D-02-0.186D-01 0.534D-01-0.529D-02 Coeff: 0.383D-02-0.158D+00-0.200D+00 0.594D+00 0.730D+00 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=3.54D-04 DE=-9.61D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.156148494975469 Delta-E= -0.000001071872 Rises=F Damp=F DIIS: error= 8.66D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.156148494975469 IErMin=12 ErrMin= 8.66D-06 ErrMax= 8.66D-06 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03 0.108D-02-0.191D-02 0.209D-02-0.132D-01 0.749D-02 Coeff-Com: -0.576D-03 0.480D-01 0.378D-01-0.238D+00-0.163D+00 0.132D+01 Coeff: -0.247D-03 0.108D-02-0.191D-02 0.209D-02-0.132D-01 0.749D-02 Coeff: -0.576D-03 0.480D-01 0.378D-01-0.238D+00-0.163D+00 0.132D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=2.28D-04 DE=-1.07D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.156148377668615 Delta-E= -0.000000117307 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.156148377668615 IErMin=13 ErrMin= 2.98D-06 ErrMax= 2.98D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.945D-03-0.154D-02 0.851D-03 0.523D-02-0.302D-02 Coeff-Com: 0.485D-04-0.732D-02-0.102D-01 0.350D-01 0.183D-01-0.328D+00 Coeff-Com: 0.129D+01 Coeff: -0.273D-03 0.945D-03-0.154D-02 0.851D-03 0.523D-02-0.302D-02 Coeff: 0.485D-04-0.732D-02-0.102D-01 0.350D-01 0.183D-01-0.328D+00 Coeff: 0.129D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=3.36D-05 DE=-1.17D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.156148366970228 Delta-E= -0.000000010698 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.156148366970228 IErMin=14 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-03-0.131D-02 0.240D-02-0.282D-02 0.780D-03 0.469D-03 Coeff-Com: 0.493D-04-0.491D-03-0.539D-03 0.545D-02 0.906D-02-0.357D-01 Coeff-Com: -0.324D+00 0.135D+01 Coeff: 0.354D-03-0.131D-02 0.240D-02-0.282D-02 0.780D-03 0.469D-03 Coeff: 0.493D-04-0.491D-03-0.539D-03 0.545D-02 0.906D-02-0.357D-01 Coeff: -0.324D+00 0.135D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=9.87D-07 MaxDP=1.40D-05 DE=-1.07D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.156148365360650 Delta-E= -0.000000001610 Rises=F Damp=F DIIS: error= 5.09D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.156148365360650 IErMin=15 ErrMin= 5.09D-07 ErrMax= 5.09D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.684D-03-0.129D-02 0.151D-02-0.771D-03 0.121D-03 Coeff-Com: 0.308D-04 0.195D-04 0.340D-03-0.714D-03-0.277D-02 0.195D-01 Coeff-Com: -0.122D-01-0.227D+00 0.122D+01 Coeff: -0.182D-03 0.684D-03-0.129D-02 0.151D-02-0.771D-03 0.121D-03 Coeff: 0.308D-04 0.195D-04 0.340D-03-0.714D-03-0.277D-02 0.195D-01 Coeff: -0.122D-01-0.227D+00 0.122D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=6.62D-06 DE=-1.61D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.156148365146919 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.156148365146919 IErMin=16 ErrMin= 2.38D-07 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-04-0.167D-03 0.322D-03-0.382D-03 0.152D-03-0.114D-04 Coeff-Com: -0.172D-05 0.107D-04-0.108D-03 0.113D-03 0.286D-03-0.388D-02 Coeff-Com: 0.328D-01-0.711D-01-0.487D+00 0.153D+01 Coeff: 0.440D-04-0.167D-03 0.322D-03-0.382D-03 0.152D-03-0.114D-04 Coeff: -0.172D-05 0.107D-04-0.108D-03 0.113D-03 0.286D-03-0.388D-02 Coeff: 0.328D-01-0.711D-01-0.487D+00 0.153D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=3.69D-06 DE=-2.14D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.156148365094623 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.156148365094623 IErMin=17 ErrMin= 7.50D-08 ErrMax= 7.50D-08 EMaxC= 1.00D-01 BMatC= 5.30D-13 BMatP= 4.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-05 0.177D-04-0.388D-04 0.593D-04-0.593D-04 0.480D-04 Coeff-Com: -0.228D-04-0.907D-05 0.557D-04-0.486D-04 0.899D-04 0.615D-03 Coeff-Com: -0.167D-01 0.655D-01 0.298D-01-0.557D+00 0.148D+01 Coeff: -0.413D-05 0.177D-04-0.388D-04 0.593D-04-0.593D-04 0.480D-04 Coeff: -0.228D-04-0.907D-05 0.557D-04-0.486D-04 0.899D-04 0.615D-03 Coeff: -0.167D-01 0.655D-01 0.298D-01-0.557D+00 0.148D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=1.11D-06 DE=-5.23D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.156148365090076 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.156148365090076 IErMin=18 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 4.64D-14 BMatP= 5.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-05-0.606D-05 0.121D-04-0.154D-04 0.171D-04-0.127D-04 Coeff-Com: 0.885D-06 0.130D-04-0.123D-04-0.499D-04-0.395D-04-0.449D-04 Coeff-Com: 0.610D-02-0.250D-01 0.174D-02 0.182D+00-0.725D+00 0.156D+01 Coeff: 0.147D-05-0.606D-05 0.121D-04-0.154D-04 0.171D-04-0.127D-04 Coeff: 0.885D-06 0.130D-04-0.123D-04-0.499D-04-0.395D-04-0.449D-04 Coeff: 0.610D-02-0.250D-01 0.174D-02 0.182D+00-0.725D+00 0.156D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=2.70D-07 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.156148365088257 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.94D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.156148365088257 IErMin=19 ErrMin= 6.94D-09 ErrMax= 6.94D-09 EMaxC= 1.00D-01 BMatC= 4.21D-15 BMatP= 4.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.32D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.35D-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=-3.42D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.767D-06-0.310D-06 0.215D-05-0.587D-05-0.223D-05 0.182D-04 Coeff-Com: 0.301D-04-0.758D-04-0.945D-03 0.428D-02-0.134D-02-0.294D-01 Coeff-Com: 0.150D+00-0.558D+00 0.144D+01 Coeff: 0.767D-06-0.310D-06 0.215D-05-0.587D-05-0.223D-05 0.182D-04 Coeff: 0.301D-04-0.758D-04-0.945D-03 0.428D-02-0.134D-02-0.294D-01 Coeff: 0.150D+00-0.558D+00 0.144D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=5.03D-09 MaxDP=6.01D-08 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=5.03D-09 MaxDP=6.01D-08 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.156148365088 A.U. after 20 cycles Convg = 0.5027D-08 -V/T = 1.0030 KE=-5.226418491274D+01 PE=-9.497262999142D+02 EE= 4.753784550440D+02 Leave Link 502 at Wed May 5 14:05:42 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:05:43 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:05:43 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:05:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.37084304D-01 4.42744804D-01 5.74605782D-01 Cartesian Forces: Max 0.100205923 RMS 0.022233196 Leave Link 716 at Wed May 5 14:05:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:05:43 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1767428375 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 14:05:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 1.844D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 14:05:44 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:05:44 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.879806651516 Leave Link 401 at Wed May 5 14:05:45 2010, MaxMem= 117964800 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:05:46 2010, MaxMem= 117964800 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 -0.001756 CU -0.003816 UV -0.004388 TOTAL -230.554002 ITN= 1 MaxIt= 64 E= -230.5440426809 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5559564399 DE=-1.19D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5582821314 DE=-2.33D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5587165288 DE=-4.34D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5587983037 DE=-8.18D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5588035334 DE=-5.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5587923757 DE= 1.12D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5587809150 DE= 1.15D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5587727212 DE= 8.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5587672319 DE= 5.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5587637216 DE= 3.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5587615148 DE= 2.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5587601467 DE= 1.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5587593042 DE= 8.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5587587887 DE= 5.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5587584743 DE= 3.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5587582834 DE= 1.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5587581678 DE= 1.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5587580981 DE= 6.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5587580562 DE= 4.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5587580312 DE= 2.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5587580164 DE= 1.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5587580077 DE= 8.71D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5677680121 ( 9) 0.8245999 ( 1) 0.2863221 ( 22) 0.2333389 ( 20)-0.1906305 ( 64)-0.1423283 ( 38)-0.0990477 ( 23)-0.0964618 ( 2)-0.0950238 ( 6)-0.0922817 ( 5)-0.0843864 ( 14)-0.0807076 ( 78) 0.0772942 ( 152)-0.0743811 ( 7) 0.0733812 ( 21)-0.0723026 ( 131)-0.0694152 ( 53)-0.0642183 ( 68)-0.0637338 ( 13)-0.0618194 ( 96) 0.0483739 ( 4) 0.0463811 ( 11)-0.0455995 ( 45)-0.0414477 ( 106) 0.0400957 ( 19) 0.0398101 ( 109)-0.0389761 ( 26)-0.0376142 ( 47)-0.0358836 ( 81) 0.0329013 ( 48) 0.0325953 ( 128) 0.0302293 ( 43)-0.0293782 ( 108)-0.0289275 ( 77)-0.0287767 ( 52)-0.0279865 ( 30) 0.0260490 ( 154)-0.0247190 ( 166) 0.0246426 ( 105) 0.0240223 ( 101)-0.0228184 ( 17)-0.0225983 ( 56)-0.0224089 ( 46) 0.0219865 ( 69)-0.0215694 ( 168)-0.0215402 ( 28)-0.0210816 ( 66) 0.0199560 ( 41) 0.0195303 ( 36)-0.0187202 ( 75) 0.0185300 ( ( 2) EIGENVALUE -230.5587580026 ( 1) 0.7967304 ( 9)-0.2900291 ( 14)-0.2452718 ( 5)-0.2259528 ( 13)-0.1628114 ( 4) 0.1482094 ( 11)-0.1348394 ( 47)-0.1045809 ( 22)-0.0933351 ( 52)-0.0825826 ( 17)-0.0721994 ( 30) 0.0686582 ( 20) 0.0656816 ( 69)-0.0652942 ( 101)-0.0626396 ( 28)-0.0598425 ( 41) 0.0535688 ( 37) 0.0511552 ( 73)-0.0487799 ( 64) 0.0486067 ( 67) 0.0420578 ( 49) 0.0402847 ( 125)-0.0378613 ( 58) 0.0370046 ( 2) 0.0356035 ( 23) 0.0352434 ( 6) 0.0352293 ( 59) 0.0351854 ( 38) 0.0346429 ( 32)-0.0344212 ( 57) 0.0340684 ( 88) 0.0336970 ( 80)-0.0323458 ( 24)-0.0300153 ( 65)-0.0294609 ( 91) 0.0289121 ( 29)-0.0279958 ( 21) 0.0277159 ( 78)-0.0272190 ( 152) 0.0261202 ( 55) 0.0259126 ( 7)-0.0254418 ( 131) 0.0248232 ( 63)-0.0245660 ( 112) 0.0241181 ( 53) 0.0234988 ( 12) 0.0232639 ( 162) 0.0231392 ( 160) 0.0226045 ( 68) 0.0223931 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193287D+01 2 -0.225578D-02 0.173280D+01 3 0.330459D-02 0.163159D+00 0.172836D+01 4 0.282976D-01 -0.285956D+00 0.200142D+00 0.157238D+00 5 0.472256D-01 0.622653D+00 -0.324688D+00 -0.875756D-01 0.370597D+00 6 0.293667D-03 0.662287D-01 0.534851D-01 -0.100428D-02 0.251629D-01 6 6 0.781410D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191935D+01 2 0.225565D-02 0.107077D+01 3 -0.330454D-02 -0.163159D+00 0.181953D+01 4 -0.282977D-01 0.285956D+00 -0.200142D+00 0.141602D+00 5 -0.472255D-01 -0.622654D+00 0.324688D+00 0.875755D-01 0.955964D+00 6 -0.293735D-03 -0.662287D-01 -0.534852D-01 0.100409D-02 -0.251629D-01 6 6 0.927918D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192611D+01 2 -0.646904D-07 0.140178D+01 3 0.234144D-07 0.945757D-07 0.177394D+01 4 -0.422380D-07 -0.789095D-07 0.189766D-06 0.149420D+00 5 0.128250D-07 -0.400122D-06 -0.268445D-07 -0.428779D-07 0.663280D+00 6 -0.337569D-07 0.425305D-08 -0.638234D-08 -0.935891D-07 -0.156406D-07 6 6 0.854664D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed May 5 14:11:51 2010, MaxMem= 117964800 cpu: 363.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:11:51 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 14:11:51 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0090100 Derivative Coupling 0.0208919091 -0.0150954883 0.0238702802 -0.0365133653 0.0085066463 0.0008179840 0.0243645049 0.0203794899 -0.0408901860 0.0397400098 -0.0304403900 0.0555529083 -0.0407992280 -0.0299603807 -0.0172184172 -0.0015709492 0.0372516071 -0.0181508307 -0.0018399267 0.0089857074 -0.0018051680 0.0003102082 0.0010044174 -0.0029759972 0.0048834202 -0.0026965871 -0.0079875339 0.0002801998 0.0004722225 -0.0005189962 -0.0031252690 0.0024915610 0.0014448030 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0066215140 -0.0008988057 0.0078611537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0670434981 0.0114059318 -0.0632496971 0.0783409706 0.1271992054 0.0173920869 0.0447942992 -0.0942637134 -0.0283905671 -0.0579924900 -0.0132598192 0.0302662642 0.0341970252 0.0349313769 -0.0009572155 -0.0147349803 -0.0537749031 0.0330337234 -0.0109707680 0.0163575133 0.0044459573 -0.0016737033 -0.0023977806 0.0009417967 -0.0044043616 -0.0003225701 0.0010572640 -0.0003196321 -0.0008391030 0.0013508359 0.0075639299 -0.0130090772 -0.0120571403 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0077567916 -0.0120270607 0.0161666917 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0000887881 -0.0212884699 0.0097562719 -0.0009630022 -0.0095546203 -0.0055792613 -0.0017244118 0.0072197843 -0.0094480424 0.0349746461 0.0189921046 0.0386506800 -0.0326762442 -0.0198790697 -0.0123968362 0.0015090498 0.0204196968 -0.0112505256 0.0024041649 0.0068694632 -0.0017105847 0.0031526508 -0.0030337454 0.0018030282 0.0009209788 -0.0015568896 -0.0040068061 0.0009260454 -0.0008039571 -0.0000622811 -0.0005267579 0.0144970386 0.0002235626 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0080859078 -0.0118813356 -0.0059792053 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0669547100 -0.0098825381 -0.0534934252 0.0773779685 0.1176445851 0.0118128256 0.0430698874 -0.0870439292 -0.0378386094 -0.0230178439 0.0057322854 0.0689169442 0.0015207810 0.0150523072 -0.0133540517 -0.0132259305 -0.0333552063 0.0217831978 -0.0085666032 0.0232269765 0.0027353726 0.0014789475 -0.0054315259 0.0027448249 -0.0034833828 -0.0018794597 -0.0029495421 0.0006064132 -0.0016430601 0.0012885548 0.0070371720 0.0014879614 -0.0118335777 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0158426994 -0.0239083963 0.0101874863 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.321 and it is: 1.898 rad or :108.75 degrees. The length**2 of DerCp is:0.0158 and GrDif is:0.0553 But the length of DerCp is:0.1257 and GrDif is:0.2351 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1257) and UGrDif(L=0.2351) is 108.75 degs Angle of Force (L=0.2181) and UGrDif(L=0.2351) is 20.22 degs Angle of Force (L=0.2181) and DerCp (L=0.1257) is 94.79 degs Projected Gradient of iVec State. -0.0125438819 -0.0142714809 -0.0039163947 0.0189023173 -0.0058932418 -0.0049330650 -0.0094479236 -0.0067480842 0.0061805154 0.0149080927 0.0310754942 0.0169446068 -0.0135190791 -0.0052516407 -0.0051890388 0.0013318706 0.0016430644 -0.0017122562 0.0025549632 0.0040117309 -0.0006958219 0.0029264246 -0.0035940401 0.0031119131 -0.0013897527 -0.0004379121 -0.0005775843 0.0007896469 -0.0010509521 0.0002336065 0.0012224930 0.0127047438 -0.0010729802 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0057351710 -0.0121876813 -0.0083735008 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00557 MAX= 0.03108 Leave Link 1003 at Wed May 5 14:13:17 2010, MaxMem= 117964800 cpu: 85.9 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.117644585 RMS 0.021593614 Leave Link 716 at Wed May 5 14:13:18 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:13:18 2010, MaxMem= 117964800 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.281376751 ECS= 2.198560318 EG= 0.231186577 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.711123646 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 119.9955454804 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:13:21 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:13:21 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:13:21 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:13:21 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.246690874520013 DIIS: error= 1.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.246690874520013 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 1.06D-02 EMaxC= 1.00D-01 BMatC= 4.00D-03 BMatP= 4.00D-03 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-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=4.18D-03 MaxDP=1.97D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.231752360404244 Delta-E= -0.014938514116 Rises=F Damp=F DIIS: error= 4.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.231752360404244 IErMin= 2 ErrMin= 4.53D-03 ErrMax= 4.53D-03 EMaxC= 1.00D-01 BMatC= 6.63D-04 BMatP= 4.00D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.53D-02 Coeff-Com: -0.516D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.492D+00 0.149D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.19D-03 MaxDP=1.63D-02 DE=-1.49D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.227464017293713 Delta-E= -0.004288343111 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.227464017293713 IErMin= 3 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 6.63D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.289D+00-0.105D+01 0.176D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.286D+00-0.104D+01 0.175D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.69D-03 MaxDP=9.78D-03 DE=-4.29D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.226760771955199 Delta-E= -0.000703245339 Rises=F Damp=F DIIS: error= 3.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.226760771955199 IErMin= 4 ErrMin= 3.62D-04 ErrMax= 3.62D-04 EMaxC= 1.00D-01 BMatC= 9.07D-06 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 Coeff-Com: -0.211D+00 0.784D+00-0.145D+01 0.188D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D+00 0.781D+00-0.145D+01 0.188D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=9.84D-04 MaxDP=4.92D-03 DE=-7.03D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.226555395484354 Delta-E= -0.000205376471 Rises=F Damp=F DIIS: error= 3.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.226555395484354 IErMin= 5 ErrMin= 3.27D-04 ErrMax= 3.27D-04 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 9.07D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: 0.176D+00-0.657D+00 0.126D+01-0.223D+01 0.245D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.175D+00-0.655D+00 0.126D+01-0.223D+01 0.245D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=6.36D-03 DE=-2.05D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.226376222873569 Delta-E= -0.000179172611 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.226376222873569 IErMin= 6 ErrMin= 2.37D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 4.77D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.352D-01 0.129D+00-0.260D+00 0.843D+00-0.230D+01 0.262D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.352D-01 0.129D+00-0.259D+00 0.841D+00-0.229D+01 0.262D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=8.72D-03 DE=-1.79D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.226232674606010 Delta-E= -0.000143548268 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.226232674606010 IErMin= 7 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 9.05D-07 BMatP= 2.55D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.104D-01 0.327D-01-0.453D-01-0.822D-01 0.712D+00-0.154D+01 Coeff-Com: 0.193D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.103D-01 0.327D-01-0.453D-01-0.821D-01 0.711D+00-0.153D+01 Coeff: 0.193D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=8.63D-04 MaxDP=5.07D-03 DE=-1.44D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.226192640377491 Delta-E= -0.000040034229 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.226192640377491 IErMin= 8 ErrMin= 4.53D-05 ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 9.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-01-0.682D-01 0.123D+00-0.134D+00-0.307D-01 0.241D+00 Coeff-Com: -0.735D+00 0.158D+01 Coeff: 0.190D-01-0.682D-01 0.123D+00-0.134D+00-0.307D-01 0.241D+00 Coeff: -0.735D+00 0.158D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.14D-04 MaxDP=2.39D-03 DE=-4.00D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.226184950782809 Delta-E= -0.000007689595 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.226184950782809 IErMin= 9 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-02 0.258D-01-0.465D-01 0.442D-01 0.381D-01-0.977D-01 Coeff-Com: 0.125D+00-0.566D+00 0.148D+01 Coeff: -0.710D-02 0.258D-01-0.465D-01 0.442D-01 0.381D-01-0.977D-01 Coeff: 0.125D+00-0.566D+00 0.148D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=7.47D-04 DE=-7.69D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.226184113591515 Delta-E= -0.000000837191 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.226184113591515 IErMin=10 ErrMin= 7.49D-06 ErrMax= 7.49D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-02-0.189D-01 0.349D-01-0.436D-01 0.186D-01 0.138D-01 Coeff-Com: -0.158D-01 0.910D-01-0.516D+00 0.143D+01 Coeff: 0.509D-02-0.189D-01 0.349D-01-0.436D-01 0.186D-01 0.138D-01 Coeff: -0.158D-01 0.910D-01-0.516D+00 0.143D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=1.59D-04 DE=-8.37D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.226184058183350 Delta-E= -0.000000055408 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.226184058183350 IErMin=11 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 5.26D-10 BMatP= 4.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.854D-02-0.158D-01 0.210D-01-0.134D-01 0.173D-02 Coeff-Com: -0.125D-02-0.130D-01 0.133D+00-0.611D+00 0.149D+01 Coeff: -0.228D-02 0.854D-02-0.158D-01 0.210D-01-0.134D-01 0.173D-02 Coeff: -0.125D-02-0.130D-01 0.133D+00-0.611D+00 0.149D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=3.59D-05 DE=-5.54D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.226184053203795 Delta-E= -0.000000004980 Rises=F Damp=F DIIS: error= 8.44D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.226184053203795 IErMin=12 ErrMin= 8.44D-07 ErrMax= 8.44D-07 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 5.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.401D-02 0.738D-02-0.101D-01 0.753D-02-0.306D-02 Coeff-Com: 0.319D-02 0.333D-02-0.485D-01 0.239D+00-0.806D+00 0.161D+01 Coeff: 0.107D-02-0.401D-02 0.738D-02-0.101D-01 0.753D-02-0.306D-02 Coeff: 0.319D-02 0.333D-02-0.485D-01 0.239D+00-0.806D+00 0.161D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.23D-05 DE=-4.98D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.226184052562502 Delta-E= -0.000000000641 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.226184052562502 IErMin=13 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 6.75D-12 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-03 0.131D-02-0.244D-02 0.371D-02-0.399D-02 0.311D-02 Coeff-Com: -0.287D-02 0.263D-02 0.128D-02-0.311D-01 0.194D+00-0.722D+00 Coeff-Com: 0.156D+01 Coeff: -0.351D-03 0.131D-02-0.244D-02 0.371D-02-0.399D-02 0.311D-02 Coeff: -0.287D-02 0.263D-02 0.128D-02-0.311D-01 0.194D+00-0.722D+00 Coeff: 0.156D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=4.69D-06 DE=-6.41D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.226184052488392 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.226184052488392 IErMin=14 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 6.35D-13 BMatP= 6.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-04-0.177D-03 0.334D-03-0.688D-03 0.118D-02-0.122D-02 Coeff-Com: 0.106D-02-0.182D-02 0.563D-02-0.150D-01 0.164D-01 0.909D-01 Coeff-Com: -0.586D+00 0.149D+01 Coeff: 0.476D-04-0.177D-03 0.334D-03-0.688D-03 0.118D-02-0.122D-02 Coeff: 0.106D-02-0.182D-02 0.563D-02-0.150D-01 0.164D-01 0.909D-01 Coeff: -0.586D+00 0.149D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.57D-06 DE=-7.41D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.226184052481685 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.226184052481685 IErMin=15 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D-01 BMatC= 4.73D-14 BMatP= 6.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-05 0.220D-04-0.445D-04 0.166D-03-0.430D-03 0.515D-03 Coeff-Com: -0.428D-03 0.858D-03-0.327D-02 0.103D-01-0.202D-01-0.695D-02 Coeff-Com: 0.222D+00-0.824D+00 0.162D+01 Coeff: -0.587D-05 0.220D-04-0.445D-04 0.166D-03-0.430D-03 0.515D-03 Coeff: -0.428D-03 0.858D-03-0.327D-02 0.103D-01-0.202D-01-0.695D-02 Coeff: 0.222D+00-0.824D+00 0.162D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=3.49D-07 DE=-6.71D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.226184052481145 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.63D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.226184052481145 IErMin=16 ErrMin= 6.63D-09 ErrMax= 6.63D-09 EMaxC= 1.00D-01 BMatC= 3.08D-15 BMatP= 4.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.88D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.139D-06 0.201D-05-0.480D-04 0.172D-03-0.219D-03 0.178D-03 Coeff-Com: -0.372D-03 0.143D-02-0.464D-02 0.931D-02 0.127D-02-0.937D-01 Coeff-Com: 0.373D+00-0.901D+00 0.162D+01 Coeff: -0.139D-06 0.201D-05-0.480D-04 0.172D-03-0.219D-03 0.178D-03 Coeff: -0.372D-03 0.143D-02-0.464D-02 0.931D-02 0.127D-02-0.937D-01 Coeff: 0.373D+00-0.901D+00 0.162D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=6.02D-08 DE=-5.40D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.226184052481045 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.28D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.226184052481045 IErMin=16 ErrMin= 1.28D-09 ErrMax= 1.28D-09 EMaxC= 1.00D-01 BMatC= 2.05D-16 BMatP= 3.08D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.72D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.324D-06 0.112D-04-0.404D-04 0.519D-04-0.462D-04 0.902D-04 Coeff-Com: -0.304D-03 0.930D-03-0.151D-02-0.255D-02 0.288D-01-0.102D+00 Coeff-Com: 0.252D+00-0.604D+00 0.143D+01 Coeff: -0.324D-06 0.112D-04-0.404D-04 0.519D-04-0.462D-04 0.902D-04 Coeff: -0.304D-03 0.930D-03-0.151D-02-0.255D-02 0.288D-01-0.102D+00 Coeff: 0.252D+00-0.604D+00 0.143D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.01D-09 MaxDP=2.48D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=4.01D-09 MaxDP=2.48D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.226184052481 A.U. after 18 cycles Convg = 0.4014D-08 -V/T = 1.0121 KE=-1.863398021422D+01 PE=-2.004870196668D+02 EE= 9.935163845315D+01 Leave Link 502 at Wed May 5 14:13:22 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:13:24 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:13:24 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:13:24 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.87370269D-01 2.50361900D-01 5.91890658D-01 Cartesian Forces: Max 0.111752147 RMS 0.023619812 Leave Link 716 at Wed May 5 14:13:24 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.226184052481 ONIOM: gridpoint 2 method: high system: model energy: -230.558758002607 ONIOM: gridpoint 3 method: low system: real energy: 0.156148365088 ONIOM: extrapolated energy = -230.628793689999 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=0.1258) and UGrDif(L=0.2358) is 107.76 degs Angle of Force (L=0.2237) and UGrDif(L=0.2358) is 12.48 degs Angle of Force (L=0.2237) and DerCp (L=0.1258) is 99.35 degs Conical Intersection: SCoef= 0.07642331 EDif= -0.00901001 (' Scaled Projected Gradient of iVec State. ') -0.0095316510 -0.0002765068 -0.0129829994 0.0187734641 0.0073696263 -0.0014329090 -0.0051363748 -0.0086524326 0.0032148163 0.0096981115 0.0157583027 0.0130251212 -0.0092422631 -0.0012265619 -0.0001638580 -0.0008972782 -0.0050976699 0.0049996327 0.0003002231 0.0088154627 -0.0005365341 0.0030002046 -0.0040436340 0.0021347201 -0.0015115069 -0.0004580634 -0.0008483716 0.0009953836 -0.0009709123 -0.0000726441 -0.0023411335 0.0020650721 -0.0004790042 -0.0000700094 0.0000994391 -0.0006848329 -0.0001495090 0.0006966473 0.0001086107 0.0001922070 0.0001993737 0.0012162669 0.0004327276 -0.0000380044 -0.0005305053 -0.0005540823 0.0001137506 0.0001288254 -0.0006273540 -0.0004168775 -0.0006467868 -0.0000508859 0.0005856354 -0.0001754325 0.0004891056 -0.0001821675 0.0001054583 0.0000575873 -0.0002665213 0.0001815486 0.0003654196 -0.0004195023 -0.0003753081 0.0001384948 -0.0000424678 -0.0002193460 -0.0043956613 -0.0072284135 -0.0019270498 -0.0008286088 -0.0015335561 -0.0009180211 -0.0001032878 -0.0006367489 -0.0004178659 0.0005524769 -0.0018174100 -0.0005568140 0.0005579675 0.0000370106 0.0000208152 -0.0001393806 0.0002796717 -0.0005141533 -0.0000527209 -0.0008584420 -0.0006414718 0.0007202128 -0.0019062531 -0.0010271651 -0.0002731816 0.0002085504 0.0000517308 -0.0003026235 -0.0002339421 0.0000114892 0.0000839273 -0.0000326354 -0.0002683468 -0.0001500007 0.0001101800 0.0002203846 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 14:13:24 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009531651 0.000276507 0.012982999 2 6 -0.018773464 -0.007369626 0.001432909 3 6 0.005136375 0.008652433 -0.003214816 4 6 -0.009698112 -0.015758303 -0.013025121 5 6 0.009242263 0.001226562 0.000163858 6 6 0.000897278 0.005097670 -0.004999633 7 1 -0.000300223 -0.008815463 0.000536534 8 1 -0.003000205 0.004043634 -0.002134720 9 1 0.001511507 0.000458063 0.000848372 10 1 -0.000995384 0.000970912 0.000072644 11 6 0.002341134 -0.002065072 0.000479004 12 1 0.000070009 -0.000099439 0.000684833 13 1 0.000149509 -0.000696647 -0.000108611 14 6 -0.000192207 -0.000199374 -0.001216267 15 1 -0.000432728 0.000038004 0.000530505 16 1 0.000554082 -0.000113751 -0.000128825 17 6 0.000627354 0.000416877 0.000646787 18 1 0.000050886 -0.000585635 0.000175432 19 1 -0.000489106 0.000182168 -0.000105458 20 6 -0.000057587 0.000266521 -0.000181549 21 1 -0.000365420 0.000419502 0.000375308 22 1 -0.000138495 0.000042468 0.000219346 23 6 0.004395661 0.007228413 0.001927050 24 1 0.000828609 0.001533556 0.000918021 25 1 0.000103288 0.000636749 0.000417866 26 6 -0.000552477 0.001817410 0.000556814 27 1 -0.000557967 -0.000037011 -0.000020815 28 1 0.000139381 -0.000279672 0.000514153 29 6 0.000052721 0.000858442 0.000641472 30 1 -0.000720213 0.001906253 0.001027165 31 1 0.000273182 -0.000208550 -0.000051731 32 6 0.000302624 0.000233942 -0.000011489 33 1 -0.000083927 0.000032635 0.000268347 34 1 0.000150001 -0.000110180 -0.000220385 ------------------------------------------------------------------- Cartesian Forces: Max 0.018773464 RMS 0.004022671 Leave Link 716 at Wed May 5 14:13:24 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015525224 RMS 0.002470308 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 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00458 0.00502 0.00538 0.00624 0.00864 Eigenvalues --- 0.00970 0.01196 0.01445 0.01526 0.01552 Eigenvalues --- 0.01588 0.01640 0.02094 0.02558 0.02967 Eigenvalues --- 0.03456 0.03590 0.03661 0.03933 0.04366 Eigenvalues --- 0.04426 0.04741 0.04795 0.04920 0.04957 Eigenvalues --- 0.05055 0.05190 0.05968 0.06163 0.06305 Eigenvalues --- 0.06705 0.07621 0.08044 0.08290 0.08429 Eigenvalues --- 0.08467 0.08483 0.08511 0.08538 0.09011 Eigenvalues --- 0.09329 0.09649 0.11786 0.12218 0.12324 Eigenvalues --- 0.12381 0.12644 0.12725 0.13859 0.14415 Eigenvalues --- 0.15718 0.15900 0.16062 0.17397 0.20167 Eigenvalues --- 0.21285 0.21367 0.21909 0.21978 0.22637 Eigenvalues --- 0.23603 0.25318 0.27122 0.29329 0.29483 Eigenvalues --- 0.29678 0.29753 0.30442 0.30514 0.30627 Eigenvalues --- 0.31166 0.31193 0.31213 0.31237 0.31277 Eigenvalues --- 0.31279 0.31284 0.31286 0.31294 0.31306 Eigenvalues --- 0.31314 0.31321 0.31325 0.31356 0.31358 Eigenvalues --- 0.31419 0.33287 0.33777 0.35504 0.36713 Eigenvalues --- 0.36744 0.36747 0.36782 0.39713 0.41843 Eigenvalues --- 0.59831 Angle between quadratic step and forces= 71.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05958496 RMS(Int)= 0.00380360 Iteration 2 RMS(Cart)= 0.00373600 RMS(Int)= 0.00054833 Iteration 3 RMS(Cart)= 0.00004078 RMS(Int)= 0.00054643 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00054643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83049 -0.01553 0.00000 -0.01092 -0.01079 2.81970 R2 2.62175 0.00975 0.00000 0.01531 0.01559 2.63734 R3 2.76918 -0.00055 0.00000 0.00072 0.00080 2.76998 R4 2.69977 0.01288 0.00000 0.02258 0.02220 2.72197 R5 2.03469 0.00117 0.00000 0.00307 0.00307 2.03775 R6 2.80050 -0.00518 0.00000 -0.04132 -0.04126 2.75923 R7 2.04156 -0.00327 0.00000 -0.00715 -0.00715 2.03441 R8 2.80327 -0.01086 0.00000 -0.01574 -0.01584 2.78743 R9 2.75498 0.01329 0.00000 0.02979 0.02982 2.78480 R10 2.64218 0.00125 0.00000 -0.00435 -0.00417 2.63801 R11 2.03072 -0.00062 0.00000 -0.00122 -0.00122 2.02950 R12 2.02862 0.00058 0.00000 0.00117 0.00117 2.02979 R13 2.12128 0.00048 0.00000 0.00121 0.00121 2.12248 R14 2.12542 0.00042 0.00000 0.00155 0.00155 2.12697 R15 2.87987 0.00133 0.00000 0.00215 0.00228 2.88215 R16 2.12161 -0.00001 0.00000 0.00021 0.00021 2.12182 R17 2.12082 -0.00022 0.00000 -0.00071 -0.00071 2.12012 R18 2.86542 0.00291 0.00000 0.00643 0.00639 2.87181 R19 2.12023 0.00017 0.00000 0.00017 0.00017 2.12040 R20 2.11971 0.00013 0.00000 0.00029 0.00029 2.12000 R21 2.86617 0.00267 0.00000 0.00384 0.00388 2.87005 R22 2.12693 -0.00043 0.00000 -0.00119 -0.00119 2.12575 R23 2.11950 0.00015 0.00000 0.00032 0.00032 2.11982 R24 2.86321 0.00180 0.00000 0.00239 0.00231 2.86552 R25 2.12991 0.00055 0.00000 0.00222 0.00222 2.13212 R26 2.12227 0.00026 0.00000 0.00082 0.00082 2.12309 R27 2.87669 0.00306 0.00000 0.01017 0.01004 2.88673 R28 2.12225 -0.00014 0.00000 -0.00029 -0.00029 2.12197 R29 2.12312 -0.00038 0.00000 -0.00072 -0.00072 2.12239 R30 2.86627 0.00100 0.00000 0.00146 0.00146 2.86772 R31 2.12021 -0.00214 0.00000 -0.00554 -0.00554 2.11467 R32 2.12181 0.00000 0.00000 -0.00016 -0.00016 2.12165 R33 2.86700 0.00017 0.00000 0.00049 0.00033 2.86733 R34 2.12051 0.00025 0.00000 0.00048 0.00048 2.12099 R35 2.12098 -0.00016 0.00000 -0.00051 -0.00051 2.12047 A1 2.00496 -0.00171 0.00000 0.01624 0.01478 2.01974 A2 2.10960 -0.00441 0.00000 -0.01628 -0.01794 2.09166 A3 2.14042 0.00619 0.00000 0.02091 0.02008 2.16050 A4 2.10568 -0.00093 0.00000 0.02223 0.02012 2.12580 A5 2.10052 -0.00341 0.00000 -0.02637 -0.02909 2.07143 A6 2.07691 0.00435 0.00000 0.00265 -0.00034 2.07657 A7 1.45469 0.00563 0.00000 0.00101 0.00027 1.45496 A8 2.07244 0.00038 0.00000 0.02479 0.02508 2.09752 A9 2.12536 -0.00228 0.00000 -0.00679 -0.00612 2.11924 A10 2.07482 0.00055 0.00000 0.01342 0.01126 2.08608 A11 2.12299 0.00071 0.00000 -0.02559 -0.02433 2.09866 A12 2.08474 -0.00127 0.00000 0.01160 0.01236 2.09711 A13 2.02441 -0.00009 0.00000 -0.02149 -0.02301 2.00140 A14 2.11460 -0.00172 0.00000 -0.00418 -0.00425 2.11035 A15 2.13908 0.00175 0.00000 0.01912 0.01865 2.15772 A16 1.97933 0.00226 0.00000 0.00042 -0.00016 1.97917 A17 2.14356 -0.00038 0.00000 0.00452 0.00449 2.14805 A18 2.15613 -0.00177 0.00000 -0.00213 -0.00201 2.15412 A19 1.92118 0.00068 0.00000 -0.00101 -0.00118 1.92001 A20 1.89978 0.00131 0.00000 0.00405 0.00408 1.90386 A21 1.98027 -0.00289 0.00000 -0.00237 -0.00220 1.97807 A22 1.86965 -0.00043 0.00000 -0.00045 -0.00042 1.86923 A23 1.90473 0.00074 0.00000 -0.00518 -0.00528 1.89945 A24 1.88468 0.00071 0.00000 0.00523 0.00522 1.88990 A25 1.89161 0.00005 0.00000 0.00567 0.00589 1.89750 A26 1.89152 -0.00117 0.00000 -0.00604 -0.00603 1.88549 A27 1.98635 0.00205 0.00000 0.00553 0.00515 1.99150 A28 1.86947 0.00031 0.00000 -0.00116 -0.00121 1.86826 A29 1.91351 -0.00117 0.00000 -0.00180 -0.00181 1.91169 A30 1.90773 -0.00016 0.00000 -0.00257 -0.00236 1.90536 A31 1.91602 -0.00058 0.00000 0.00173 0.00153 1.91756 A32 1.91425 -0.00050 0.00000 -0.00527 -0.00508 1.90917 A33 1.95376 0.00134 0.00000 0.00328 0.00319 1.95695 A34 1.86234 0.00027 0.00000 -0.00023 -0.00022 1.86212 A35 1.90783 0.00018 0.00000 0.00638 0.00650 1.91433 A36 1.90736 -0.00077 0.00000 -0.00605 -0.00615 1.90121 A37 1.90070 -0.00034 0.00000 0.00076 0.00084 1.90154 A38 1.90202 -0.00063 0.00000 -0.00241 -0.00244 1.89958 A39 1.96998 0.00209 0.00000 0.01049 0.01040 1.98039 A40 1.87191 0.00028 0.00000 -0.00216 -0.00219 1.86972 A41 1.90923 -0.00070 0.00000 -0.00232 -0.00250 1.90673 A42 1.90744 -0.00078 0.00000 -0.00494 -0.00475 1.90269 A43 1.90771 0.00050 0.00000 0.00174 0.00200 1.90971 A44 1.93343 0.00143 0.00000 0.00719 0.00745 1.94088 A45 1.94579 -0.00073 0.00000 0.01737 0.01655 1.96234 A46 1.87283 -0.00049 0.00000 -0.01049 -0.01069 1.86214 A47 1.88635 -0.00008 0.00000 -0.01197 -0.01181 1.87454 A48 1.91565 -0.00064 0.00000 -0.00537 -0.00529 1.91035 A49 1.87954 0.00114 0.00000 0.00072 0.00093 1.88047 A50 1.89689 -0.00051 0.00000 0.00149 0.00129 1.89818 A51 1.98340 -0.00029 0.00000 0.00668 0.00666 1.99006 A52 1.87089 -0.00010 0.00000 -0.00226 -0.00228 1.86861 A53 1.90312 -0.00090 0.00000 -0.00666 -0.00670 1.89642 A54 1.92619 0.00068 0.00000 -0.00043 -0.00040 1.92579 A55 1.92150 -0.00005 0.00000 -0.00074 -0.00055 1.92095 A56 1.90138 -0.00100 0.00000 0.00313 0.00321 1.90459 A57 1.97288 0.00231 0.00000 0.00239 0.00192 1.97479 A58 1.86518 0.00007 0.00000 -0.00452 -0.00458 1.86060 A59 1.90353 -0.00161 0.00000 -0.00335 -0.00340 1.90013 A60 1.89613 0.00017 0.00000 0.00275 0.00307 1.89920 A61 1.97523 0.00042 0.00000 0.00358 0.00249 1.97772 A62 1.90785 -0.00020 0.00000 0.00341 0.00369 1.91153 A63 1.90605 -0.00005 0.00000 -0.00523 -0.00486 1.90119 A64 1.89797 -0.00016 0.00000 0.00051 0.00089 1.89886 A65 1.90331 -0.00012 0.00000 -0.00243 -0.00217 1.90114 A66 1.87055 0.00009 0.00000 -0.00001 -0.00017 1.87038 D1 -0.73379 0.00488 0.00000 0.09630 0.09670 -0.63709 D2 2.42047 0.00469 0.00000 0.23387 0.23236 2.65283 D3 2.65428 0.00362 0.00000 0.00351 0.00508 2.65935 D4 -0.47465 0.00343 0.00000 0.14108 0.14074 -0.33392 D5 -0.14845 0.00240 0.00000 -0.00507 -0.00472 -0.15316 D6 3.08805 0.00119 0.00000 -0.03675 -0.03633 3.05172 D7 2.74182 0.00199 0.00000 0.08369 0.08494 2.82677 D8 -0.30486 0.00077 0.00000 0.05201 0.05333 -0.25153 D9 -0.43099 0.00093 0.00000 0.07571 0.07526 -0.35573 D10 -2.47528 0.00029 0.00000 0.07446 0.07404 -2.40123 D11 1.70909 0.00034 0.00000 0.06652 0.06597 1.77507 D12 2.97658 0.00086 0.00000 -0.02317 -0.02275 2.95383 D13 0.93229 0.00023 0.00000 -0.02442 -0.02396 0.90833 D14 -1.16652 0.00028 0.00000 -0.03237 -0.03203 -1.19856 D15 1.27212 -0.00338 0.00000 -0.07685 -0.07758 1.19453 D16 -2.86904 -0.00269 0.00000 -0.07884 -0.07896 -2.94800 D17 -1.88197 -0.00325 0.00000 -0.21279 -0.21384 -2.09581 D18 0.26005 -0.00256 0.00000 -0.21478 -0.21521 0.04484 D19 -1.24792 0.00150 0.00000 -0.05136 -0.05129 -1.29922 D20 1.93197 0.00207 0.00000 -0.03413 -0.03416 1.89782 D21 2.94406 -0.00210 0.00000 -0.08018 -0.08007 2.86400 D22 -0.15922 -0.00153 0.00000 -0.06296 -0.06293 -0.22216 D23 0.70770 0.00048 0.00000 0.12471 0.12455 0.83225 D24 -2.53950 0.00002 0.00000 0.05817 0.05922 -2.48028 D25 -2.47134 -0.00003 0.00000 0.10704 0.10661 -2.36474 D26 0.56465 -0.00049 0.00000 0.04049 0.04128 0.60593 D27 1.98375 0.00039 0.00000 -0.04612 -0.04605 1.93770 D28 -0.07633 -0.00017 0.00000 -0.03864 -0.03864 -0.11497 D29 -2.21510 0.00016 0.00000 -0.04903 -0.04906 -2.26416 D30 -1.11932 0.00092 0.00000 -0.02883 -0.02878 -1.14810 D31 3.10378 0.00036 0.00000 -0.02135 -0.02136 3.08242 D32 0.96501 0.00069 0.00000 -0.03174 -0.03179 0.93322 D33 0.13915 -0.00151 0.00000 -0.07358 -0.07238 0.06677 D34 -3.09813 -0.00019 0.00000 -0.04121 -0.04024 -3.13837 D35 -2.89521 -0.00081 0.00000 -0.00442 -0.00343 -2.89865 D36 0.15069 0.00051 0.00000 0.02795 0.02871 0.17940 D37 1.18899 0.00059 0.00000 0.01813 0.01826 1.20726 D38 -3.07101 0.00036 0.00000 0.01657 0.01674 -3.05427 D39 -0.94474 0.00067 0.00000 0.01258 0.01275 -0.93199 D40 -2.94504 0.00001 0.00000 0.01131 0.01133 -2.93372 D41 -0.92186 -0.00022 0.00000 0.00974 0.00980 -0.91206 D42 1.20441 0.00009 0.00000 0.00575 0.00581 1.21022 D43 -0.91836 0.00027 0.00000 0.01087 0.01085 -0.90750 D44 1.10483 0.00005 0.00000 0.00931 0.00933 1.11416 D45 -3.05209 0.00036 0.00000 0.00532 0.00533 -3.04676 D46 -0.40655 -0.00005 0.00000 -0.02008 -0.01994 -0.42650 D47 -2.44749 0.00025 0.00000 -0.01773 -0.01760 -2.46509 D48 1.71548 0.00068 0.00000 -0.00860 -0.00843 1.70705 D49 -2.52817 -0.00067 0.00000 -0.02990 -0.02981 -2.55797 D50 1.71408 -0.00037 0.00000 -0.02755 -0.02746 1.68662 D51 -0.40613 0.00006 0.00000 -0.01841 -0.01830 -0.42443 D52 1.71072 -0.00027 0.00000 -0.02597 -0.02595 1.68477 D53 -0.33022 0.00003 0.00000 -0.02362 -0.02360 -0.35382 D54 -2.45043 0.00045 0.00000 -0.01449 -0.01444 -2.46487 D55 -0.75201 -0.00008 0.00000 -0.00510 -0.00493 -0.75694 D56 1.28473 -0.00028 0.00000 -0.00860 -0.00843 1.27630 D57 -2.87590 -0.00033 0.00000 -0.00964 -0.00930 -2.88521 D58 1.37473 0.00020 0.00000 0.00367 0.00371 1.37844 D59 -2.87171 -0.00001 0.00000 0.00016 0.00021 -2.87150 D60 -0.74916 -0.00005 0.00000 -0.00087 -0.00066 -0.74982 D61 -2.87619 0.00019 0.00000 0.00358 0.00361 -2.87257 D62 -0.83944 -0.00001 0.00000 0.00007 0.00011 -0.83933 D63 1.28311 -0.00006 0.00000 -0.00096 -0.00076 1.28234 D64 1.45816 -0.00002 0.00000 -0.02109 -0.02103 1.43713 D65 -0.65996 0.00004 0.00000 -0.02659 -0.02650 -0.68647 D66 -2.70137 0.00007 0.00000 -0.02554 -0.02561 -2.72698 D67 -0.66091 -0.00049 0.00000 -0.02745 -0.02733 -0.68825 D68 -2.77903 -0.00042 0.00000 -0.03295 -0.03281 -2.81184 D69 1.46275 -0.00039 0.00000 -0.03189 -0.03192 1.43083 D70 -2.70554 0.00002 0.00000 -0.02067 -0.02058 -2.72612 D71 1.45953 0.00009 0.00000 -0.02616 -0.02605 1.43347 D72 -0.58188 0.00012 0.00000 -0.02511 -0.02516 -0.60704 D73 -2.91838 0.00081 0.00000 0.10248 0.10258 -2.81580 D74 -0.89711 0.00103 0.00000 0.10097 0.10107 -0.79604 D75 1.25485 0.00133 0.00000 0.10615 0.10617 1.36101 D76 -0.82142 0.00092 0.00000 0.10744 0.10736 -0.71406 D77 1.19985 0.00115 0.00000 0.10593 0.10585 1.30570 D78 -2.93138 0.00144 0.00000 0.11111 0.11095 -2.82043 D79 1.21586 -0.00006 0.00000 0.08518 0.08533 1.30119 D80 -3.04605 0.00016 0.00000 0.08367 0.08382 -2.96224 D81 -0.89410 0.00046 0.00000 0.08885 0.08891 -0.80518 D82 -0.37348 0.00091 0.00000 -0.00019 -0.00001 -0.37349 D83 1.66653 0.00038 0.00000 -0.00424 -0.00399 1.66254 D84 -2.50702 0.00141 0.00000 0.00301 0.00345 -2.50357 D85 -2.47015 0.00028 0.00000 -0.00077 -0.00078 -2.47094 D86 -0.43014 -0.00025 0.00000 -0.00481 -0.00476 -0.43490 D87 1.67949 0.00078 0.00000 0.00244 0.00268 1.68217 D88 1.76237 0.00054 0.00000 0.00622 0.00619 1.76855 D89 -2.48081 0.00002 0.00000 0.00217 0.00221 -2.47860 D90 -0.37117 0.00104 0.00000 0.00942 0.00965 -0.36153 D91 1.30513 0.00019 0.00000 -0.04544 -0.04546 1.25967 D92 -2.85438 0.00010 0.00000 -0.03835 -0.03846 -2.89284 D93 -0.82007 0.00005 0.00000 -0.03942 -0.03937 -0.85943 D94 -0.83843 -0.00016 0.00000 -0.04368 -0.04359 -0.88202 D95 1.28524 -0.00025 0.00000 -0.03660 -0.03658 1.24866 D96 -2.96363 -0.00030 0.00000 -0.03767 -0.03749 -3.00112 D97 -2.86544 0.00054 0.00000 -0.03799 -0.03796 -2.90341 D98 -0.74177 0.00045 0.00000 -0.03090 -0.03096 -0.77273 D99 1.29254 0.00040 0.00000 -0.03198 -0.03187 1.26067 Item Value Threshold Converged? Maximum Force 0.015525 0.000450 NO RMS Force 0.002470 0.000300 NO Maximum Displacement 0.426465 0.001800 NO RMS Displacement 0.060951 0.001200 NO Predicted change in Energy=-3.472949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 14:13:26 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012628 -3.015297 -0.217241 2 6 0 1.315696 -2.627474 0.340944 3 6 0 2.348364 -2.055877 -0.484672 4 6 0 1.434005 -0.919206 -0.546968 5 6 0 0.221027 -1.006975 -1.381673 6 6 0 -0.518890 -2.178643 -1.212965 7 1 0 1.552568 -2.907075 1.355100 8 1 0 3.349662 -1.950515 -0.103503 9 1 0 -0.129235 -0.157122 -1.937075 10 1 0 -1.423944 -2.389545 -1.751604 11 6 0 -0.784090 -4.089392 0.415026 12 1 0 -0.106046 -4.736593 1.033813 13 1 0 -1.227086 -4.744739 -0.385677 14 6 0 -1.918438 -3.579444 1.297827 15 1 0 -2.706256 -3.120161 0.642753 16 1 0 -2.387299 -4.463112 1.805766 17 6 0 -1.482001 -2.572960 2.349490 18 1 0 -0.393535 -2.713288 2.583126 19 1 0 -2.043135 -2.762808 3.302193 20 6 0 -1.730061 -1.140949 1.908520 21 1 0 -1.414594 -1.029588 0.834522 22 1 0 -2.831718 -0.934123 1.952383 23 6 0 1.755575 0.331825 0.162375 24 1 0 1.984643 1.141178 -0.589603 25 1 0 2.673729 0.213546 0.798953 26 6 0 0.597225 0.826036 1.026961 27 1 0 0.773882 1.912901 1.246992 28 1 0 -0.352170 0.760614 0.430494 29 6 0 0.446587 0.082848 2.341453 30 1 0 0.943607 -0.917612 2.275943 31 1 0 0.978325 0.652966 3.149378 32 6 0 -1.000566 -0.114136 2.752829 33 1 0 -1.030975 -0.425046 3.830857 34 1 0 -1.537683 0.868078 2.676173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492120 0.000000 3 C 2.562477 1.440405 0.000000 4 C 2.568086 1.928877 1.460122 0.000000 5 C 2.333207 2.606095 2.535818 1.475043 0.000000 6 C 1.395621 2.445770 2.960849 2.417340 1.395974 7 H 2.221217 1.078331 2.177749 2.753824 3.587940 8 H 3.528695 2.189252 1.076563 2.220361 3.508895 9 H 3.337752 3.657846 3.442854 2.226407 1.073967 10 H 2.176614 3.455575 3.993340 3.432334 2.180430 11 C 1.465808 2.559647 3.841472 3.986910 3.706707 12 H 2.129959 2.636248 3.939056 4.409430 4.455514 13 H 2.119964 3.387702 4.474776 4.662845 4.130366 14 C 2.499161 3.504497 4.868692 4.660366 4.286564 15 H 2.829526 4.063241 5.287057 4.837498 4.139183 16 H 3.439155 4.384910 5.785100 5.718128 5.376617 17 C 2.990456 3.444465 4.792864 4.430289 4.390238 18 H 2.842245 2.820677 4.166724 4.044270 4.359911 19 H 4.071010 4.479850 5.841692 5.505035 5.490718 20 C 3.313852 3.734126 4.816432 4.011222 3.827540 21 H 2.648538 3.201773 4.117451 3.167841 2.754504 22 H 4.121386 4.760800 5.833594 4.944023 4.521116 23 C 3.804455 2.997137 2.543853 1.473653 2.555643 24 H 4.626449 3.939054 3.219389 2.133120 2.890031 25 H 4.321411 3.182047 2.627516 2.152103 3.501508 26 C 4.083601 3.593544 3.695531 2.494659 3.050078 27 H 5.200934 4.661491 4.607479 3.416853 3.967519 28 H 3.846083 3.777425 4.007872 2.639630 2.595550 29 C 4.044291 3.478970 4.022174 3.212799 3.885905 30 H 3.395678 2.608889 3.299997 2.865190 3.729379 31 H 5.076639 4.331560 4.735098 4.042566 4.884601 32 C 4.267795 4.183197 5.046495 4.178987 4.402677 33 H 4.912589 4.747321 5.718683 5.048334 5.392275 34 H 5.077227 5.080743 5.800157 4.734337 4.803644 6 7 8 9 10 6 C 0.000000 7 H 3.378833 0.000000 8 H 4.030960 2.504411 0.000000 9 H 2.182364 4.607507 4.322149 0.000000 10 H 1.074120 4.333483 5.069152 2.587351 0.000000 11 C 2.524212 2.782370 4.683115 4.628602 2.827221 12 H 3.429514 2.490254 4.582318 5.458779 3.873505 13 H 2.787615 3.759493 5.369723 4.965717 2.729734 14 C 3.197665 3.535993 5.689465 5.037671 3.310501 15 H 3.019059 4.323242 6.212818 4.698526 2.812662 16 H 4.221669 4.259918 6.547608 6.135899 4.228783 17 C 3.711355 3.210772 5.454317 5.103027 4.105604 18 H 3.835606 2.309312 4.670259 5.199621 4.467263 19 H 4.801169 4.091585 6.429684 6.156504 5.105251 20 C 3.505341 3.768439 5.523334 4.280088 3.879330 21 H 2.512930 3.549650 4.942280 3.177278 2.921920 22 H 4.113081 4.844714 6.593115 4.799482 4.221327 23 C 3.656118 3.457496 2.796583 2.863436 4.602012 24 H 4.204458 4.511864 3.414401 2.823073 5.043284 25 H 4.468020 3.362229 2.440179 3.934445 5.483827 26 C 3.910381 3.867361 4.069778 3.206221 4.705901 27 H 4.946047 4.883668 4.835749 3.903703 5.686216 28 H 3.371645 4.234958 4.619408 2.548985 3.979165 29 C 4.322080 3.337023 4.305835 4.323766 5.134659 30 H 3.987678 2.275247 3.538043 4.413485 4.898267 31 H 5.411996 4.027788 4.794015 5.268295 6.248791 32 C 4.496858 4.033938 5.518641 4.770353 5.064253 33 H 5.364465 4.354830 6.082452 5.844139 5.931067 34 H 5.044387 5.054371 6.289451 4.931208 5.498204 11 12 13 14 15 11 C 0.000000 12 H 1.123170 0.000000 13 H 1.125544 1.808797 0.000000 14 C 1.525166 2.166440 2.161033 0.000000 15 H 2.164715 3.086563 2.425874 1.122818 0.000000 16 H 2.155018 2.423802 2.495562 1.121918 1.804951 17 C 2.555151 2.881938 3.501820 1.519698 2.170525 18 H 2.597471 2.564525 3.692613 2.174293 3.046189 19 H 3.417712 3.576827 4.265486 2.167931 2.764064 20 C 3.437834 4.041188 4.301584 2.520851 2.544091 21 H 3.152128 3.936229 3.914893 2.640128 2.464885 22 H 4.063492 4.767792 4.749964 2.874065 2.551398 23 C 5.104986 5.469360 5.913385 5.485039 5.661705 24 H 6.002834 6.446290 6.708264 6.409423 6.456178 25 H 5.533461 5.682094 6.419058 5.976927 6.331054 26 C 5.142366 5.606914 6.029693 5.080373 5.160724 27 H 6.256753 6.710849 7.140984 6.116946 6.148835 28 H 4.869225 5.535690 5.633873 4.694845 4.543918 29 C 4.757443 5.024175 5.791719 4.482731 4.804712 30 H 4.063020 4.150816 5.142278 4.029064 4.565088 31 H 5.750890 5.890571 6.818773 5.452776 5.839160 32 C 4.616801 5.012215 5.598573 3.868835 4.049443 33 H 5.015604 5.221914 6.039650 4.141746 4.498246 34 H 5.500654 6.013258 6.401180 4.671752 4.626706 16 17 18 19 20 16 H 0.000000 17 C 2.165150 0.000000 18 H 2.764284 1.122067 0.000000 19 H 2.291021 1.121854 1.800191 0.000000 20 C 3.388110 1.518764 2.171093 2.161196 0.000000 21 H 3.698452 2.163716 2.633443 3.080343 1.124896 22 H 3.559883 2.159911 3.083504 2.405813 1.121761 23 C 6.546415 4.868588 4.444257 5.819399 4.167463 24 H 7.500648 5.869472 5.529814 6.827164 5.024713 25 H 6.964109 5.238213 4.599755 6.113404 4.739111 26 C 6.122827 4.198266 3.991249 5.002798 3.172134 27 H 7.138545 5.140764 4.954770 5.832812 4.004166 28 H 5.772385 4.008962 4.086995 4.849796 2.774723 29 C 5.383643 3.282199 2.929605 3.901217 2.534346 30 H 4.887388 2.937543 2.259814 3.657672 2.708022 31 H 6.269527 4.135169 3.678900 4.562903 3.477530 32 C 4.661926 2.537771 2.674486 2.899003 1.516367 33 H 4.716628 2.647906 2.683135 2.601746 2.167169 34 H 5.468185 3.456959 3.760839 3.718967 2.159280 21 22 23 24 25 21 H 0.000000 22 H 1.807475 0.000000 23 C 3.514997 5.084290 0.000000 24 H 4.277286 5.828026 1.128271 0.000000 25 H 4.273294 5.740862 1.123490 1.806496 0.000000 26 C 2.743682 3.963863 1.527589 2.153490 2.176925 27 H 3.690231 4.647953 2.154047 2.331219 2.588043 28 H 2.120568 3.366963 2.167565 2.578007 3.096952 29 C 2.640521 3.454401 2.554177 3.475164 2.712296 30 H 2.766107 3.789200 2.586031 3.678821 2.540540 31 H 3.730363 4.297450 3.103133 3.902692 2.931208 32 C 2.165497 2.160141 3.808628 4.653938 4.174381 33 H 3.080691 2.651509 4.668563 5.575615 4.829605 34 H 2.647256 2.333737 4.177594 4.811097 4.657076 26 27 28 29 30 26 C 0.000000 27 H 1.122897 0.000000 28 H 1.123122 1.806218 0.000000 29 C 1.517534 2.157328 2.179253 0.000000 30 H 2.172613 3.016514 2.810900 1.119035 0.000000 31 H 2.163295 2.290919 3.028883 1.122730 1.797445 32 C 2.532880 3.086274 2.564926 1.517328 2.157036 33 H 3.475353 3.924267 3.664565 2.158581 2.561124 34 H 2.698054 2.911622 2.541665 2.160081 3.083127 31 32 33 34 31 H 0.000000 32 C 2.159098 0.000000 33 H 2.379876 1.122379 0.000000 34 H 2.569142 1.122103 1.806162 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8723133 0.7536956 0.4998324 Leave Link 202 at Wed May 5 14:13:26 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:13:26 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 442.986039841 ECS= 5.589429070 EG= 0.629524527 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 449.204993438 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 525.2130226813 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:13:27 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:13:27 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:13:27 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:13:27 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.162687112759045 DIIS: error= 7.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.162687112759045 IErMin= 1 ErrMin= 7.49D-03 ErrMax= 7.49D-03 EMaxC= 1.00D-01 BMatC= 3.32D-03 BMatP= 3.32D-03 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.55D-03 MaxDP=2.34D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.149562084505419 Delta-E= -0.013125028254 Rises=F Damp=F DIIS: error= 3.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.149562084505419 IErMin= 2 ErrMin= 3.71D-03 ErrMax= 3.71D-03 EMaxC= 1.00D-01 BMatC= 5.75D-04 BMatP= 3.32D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02 Coeff-Com: -0.593D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.571D+00 0.157D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=1.86D-02 DE=-1.31D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.146082875655338 Delta-E= -0.003479208850 Rises=F Damp=F DIIS: error= 9.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.146082875655338 IErMin= 3 ErrMin= 9.15D-04 ErrMax= 9.15D-04 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 5.75D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 Coeff-Com: 0.241D+00-0.785D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.238D+00-0.778D+00 0.154D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.82D-04 MaxDP=5.31D-03 DE=-3.48D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.145817757147711 Delta-E= -0.000265118508 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.145817757147711 IErMin= 4 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 2.73D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: -0.153D+00 0.515D+00-0.117D+01 0.180D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.153D+00 0.513D+00-0.116D+01 0.180D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=3.03D-03 DE=-2.65D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.145744042397041 Delta-E= -0.000073714751 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.145744042397041 IErMin= 5 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 3.74D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.183D-01-0.653D-01 0.196D+00-0.761D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.183D-01-0.652D-01 0.196D+00-0.760D+00 0.161D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=2.18D-03 DE=-7.37D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.145700087380192 Delta-E= -0.000043955017 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.145700087380192 IErMin= 6 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.83D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.357D-02-0.119D-01 0.393D-01-0.157D-01-0.106D+01 0.205D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.357D-02-0.119D-01 0.392D-01-0.157D-01-0.106D+01 0.204D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=2.89D-03 DE=-4.40D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.145659891424316 Delta-E= -0.000040195956 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.145659891424316 IErMin= 7 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 1.18D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.185D-01 0.620D-01-0.131D+00 0.263D+00-0.517D+00-0.137D+00 Coeff-Com: 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.185D-01 0.620D-01-0.130D+00 0.263D+00-0.516D+00-0.137D+00 Coeff: 0.148D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=2.36D-03 DE=-4.02D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.145639634724489 Delta-E= -0.000020256700 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.145639634724489 IErMin= 8 ErrMin= 7.03D-05 ErrMax= 7.03D-05 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 7.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02 0.157D-01-0.294D-01 0.519D-01-0.740D-01-0.216D+00 Coeff-Com: -0.163D+00 0.142D+01 Coeff: -0.499D-02 0.157D-01-0.294D-01 0.519D-01-0.740D-01-0.216D+00 Coeff: -0.163D+00 0.142D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=2.04D-03 DE=-2.03D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.145630117609585 Delta-E= -0.000009517115 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.145630117609585 IErMin= 9 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.167D-01-0.364D-01 0.539D-01-0.678D-01 0.179D+00 Coeff-Com: -0.505D+00 0.149D+00 0.122D+01 Coeff: -0.491D-02 0.167D-01-0.364D-01 0.539D-01-0.678D-01 0.179D+00 Coeff: -0.505D+00 0.149D+00 0.122D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=1.03D-03 DE=-9.52D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.145627681952078 Delta-E= -0.000002435658 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.145627681952078 IErMin=10 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.456D-02-0.963D-02 0.945D-02 0.160D-01-0.240D-01 Coeff-Com: 0.659D-01-0.284D+00-0.841D-01 0.131D+01 Coeff: -0.138D-02 0.456D-02-0.963D-02 0.945D-02 0.160D-01-0.240D-01 Coeff: 0.659D-01-0.284D+00-0.841D-01 0.131D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=6.11D-04 DE=-2.44D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.145627187031209 Delta-E= -0.000000494921 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.145627187031209 IErMin=11 ErrMin= 7.22D-06 ErrMax= 7.22D-06 EMaxC= 1.00D-01 BMatC= 8.10D-09 BMatP= 3.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-03 0.218D-02-0.580D-02 0.124D-01-0.279D-01 0.667D-01 Coeff-Com: -0.510D-01 0.587D-03-0.125D+00 0.211D-01 0.111D+01 Coeff: -0.616D-03 0.218D-02-0.580D-02 0.124D-01-0.279D-01 0.667D-01 Coeff: -0.510D-01 0.587D-03-0.125D+00 0.211D-01 0.111D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=7.62D-06 MaxDP=9.55D-05 DE=-4.95D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.145627148501831 Delta-E= -0.000000038529 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.145627148501831 IErMin=12 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 8.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-04-0.122D-03 0.667D-03-0.385D-02 0.823D-02-0.147D-01 Coeff-Com: 0.140D-01 0.671D-02 0.280D-01-0.526D-01-0.289D+00 0.130D+01 Coeff: 0.237D-04-0.122D-03 0.667D-03-0.385D-02 0.823D-02-0.147D-01 Coeff: 0.140D-01 0.671D-02 0.280D-01-0.526D-01-0.289D+00 0.130D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.86D-05 DE=-3.85D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.145627144535752 Delta-E= -0.000000003966 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.145627144535752 IErMin=13 ErrMin= 6.82D-07 ErrMax= 6.82D-07 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 6.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-05-0.767D-05-0.108D-03 0.129D-02-0.392D-02 0.787D-02 Coeff-Com: -0.628D-02-0.176D-02-0.125D-01 0.167D-01 0.119D+00-0.673D+00 Coeff-Com: 0.155D+01 Coeff: 0.648D-05-0.767D-05-0.108D-03 0.129D-02-0.392D-02 0.787D-02 Coeff: -0.628D-02-0.176D-02-0.125D-01 0.167D-01 0.119D+00-0.673D+00 Coeff: 0.155D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.73D-07 MaxDP=9.64D-06 DE=-3.97D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.145627143971865 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.145627143971865 IErMin=14 ErrMin= 2.36D-07 ErrMax= 2.36D-07 EMaxC= 1.00D-01 BMatC= 6.05D-12 BMatP= 6.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-04-0.545D-04 0.161D-03-0.576D-03 0.144D-02-0.269D-02 Coeff-Com: 0.177D-02 0.801D-03 0.389D-02-0.569D-02-0.357D-01 0.216D+00 Coeff-Com: -0.711D+00 0.153D+01 Coeff: 0.148D-04-0.545D-04 0.161D-03-0.576D-03 0.144D-02-0.269D-02 Coeff: 0.177D-02 0.801D-03 0.389D-02-0.569D-02-0.357D-01 0.216D+00 Coeff: -0.711D+00 0.153D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=3.04D-06 DE=-5.64D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.145627143909792 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 7.55D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.145627143909792 IErMin=15 ErrMin= 7.55D-08 ErrMax= 7.55D-08 EMaxC= 1.00D-01 BMatC= 6.25D-13 BMatP= 6.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-05 0.280D-04-0.668D-04 0.125D-03-0.787D-04 0.767D-04 Coeff-Com: -0.303D-04-0.178D-03 0.372D-04 0.573D-04-0.206D-04 0.557D-03 Coeff-Com: 0.474D-01-0.426D+00 0.138D+01 Coeff: -0.805D-05 0.280D-04-0.668D-04 0.125D-03-0.787D-04 0.767D-04 Coeff: -0.303D-04-0.178D-03 0.372D-04 0.573D-04-0.206D-04 0.557D-03 Coeff: 0.474D-01-0.426D+00 0.138D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.97D-08 MaxDP=1.21D-06 DE=-6.21D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.145627143903084 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.145627143903084 IErMin=16 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 6.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-05-0.944D-05 0.182D-04-0.545D-05-0.775D-04 0.196D-03 Coeff-Com: -0.176D-03 0.140D-06-0.361D-03 0.476D-03 0.334D-02-0.204D-01 Coeff-Com: 0.533D-01-0.201D-01-0.449D+00 0.143D+01 Coeff: 0.285D-05-0.944D-05 0.182D-04-0.545D-05-0.775D-04 0.196D-03 Coeff: -0.176D-03 0.140D-06-0.361D-03 0.476D-03 0.334D-02-0.204D-01 Coeff: 0.533D-01-0.201D-01-0.449D+00 0.143D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=3.38D-07 DE=-6.71D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.145627143902516 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.33D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.145627143902516 IErMin=17 ErrMin= 7.33D-09 ErrMax= 7.33D-09 EMaxC= 1.00D-01 BMatC= 6.37D-15 BMatP= 7.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.07D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.12D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.886D-06-0.901D-05 0.386D-04-0.810D-04 0.711D-04 0.400D-05 Coeff-Com: 0.125D-03-0.172D-03-0.126D-02 0.755D-02-0.213D-01 0.241D-01 Coeff-Com: 0.116D+00-0.631D+00 0.151D+01 Coeff: 0.886D-06-0.901D-05 0.386D-04-0.810D-04 0.711D-04 0.400D-05 Coeff: 0.125D-03-0.172D-03-0.126D-02 0.755D-02-0.213D-01 0.241D-01 Coeff: 0.116D+00-0.631D+00 0.151D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.82D-09 MaxDP=1.15D-07 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=6.82D-09 MaxDP=1.15D-07 DE=-5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.145627143903 A.U. after 18 cycles Convg = 0.6823D-08 -V/T = 1.0028 KE=-5.223317468004D+01 PE=-9.466985144550D+02 EE= 4.738642935976D+02 Leave Link 502 at Wed May 5 14:13:27 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:13:28 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:13:28 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:13:28 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.61148649D-01 4.53117017D-01 5.27396718D-01 Cartesian Forces: Max 0.089396927 RMS 0.021342431 Leave Link 716 at Wed May 5 14:13:28 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:13:28 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.3176524524 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 14:13:28 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 1.790D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 14:13:29 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:13:29 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.888486955005 Leave Link 401 at Wed May 5 14:13:30 2010, MaxMem= 117964800 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:13:32 2010, MaxMem= 117964800 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 -0.001907 CU -0.001704 UV -0.002101 TOTAL -230.563152 ITN= 1 MaxIt= 64 E= -230.5574396839 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5638834430 DE=-6.44D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5655097594 DE=-1.63D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5657750186 DE=-2.65D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5657923576 DE=-1.73D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5657720792 DE= 2.03D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5657503184 DE= 2.18D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5657340767 DE= 1.62D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5657229415 DE= 1.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5657155434 DE= 7.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5657106908 DE= 4.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5657075123 DE= 3.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5657054278 DE= 2.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5657040546 DE= 1.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5657031459 DE= 9.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5657025415 DE= 6.04D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5657021376 DE= 4.04D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5657018664 DE= 2.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5657016835 DE= 1.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5657015597 DE= 1.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5657014756 DE= 8.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5657014183 DE= 5.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5657013792 DE= 3.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5657013523 DE= 2.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5657013339 DE= 1.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5657013212 DE= 1.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -230.5657013125 DE= 8.74D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5709659434 ( 1) 0.7212871 ( 9)-0.4781305 ( 14)-0.2043767 ( 5) 0.1693290 ( 22) 0.1692332 ( 4) 0.1310520 ( 13) 0.1229575 ( 11)-0.1156847 ( 20) 0.0956277 ( 47)-0.0941556 ( 64) 0.0800665 ( 2)-0.0713470 ( 6)-0.0675579 ( 52) 0.0669273 ( 17) 0.0619198 ( 69)-0.0577420 ( 38)-0.0573608 ( 101)-0.0557521 ( 23) 0.0540496 ( 28) 0.0538613 ( 30) 0.0497644 ( 21)-0.0486692 ( 73) 0.0443049 ( 78)-0.0440989 ( 152) 0.0419713 ( 37) 0.0416383 ( 41) 0.0410982 ( 131)-0.0408756 ( 68)-0.0376007 ( 53)-0.0375842 ( 45) 0.0350693 ( 67) 0.0349461 ( 58) 0.0326711 ( 125)-0.0323631 ( 49) 0.0321666 ( 7)-0.0310244 ( 96)-0.0289515 ( 80)-0.0272706 ( 59)-0.0272502 ( 24) 0.0263296 ( 29)-0.0258124 ( 57) 0.0256543 ( 88)-0.0255753 ( 109) 0.0248698 ( 91)-0.0244534 ( 32) 0.0243918 ( 106)-0.0233322 ( 19)-0.0230144 ( 26)-0.0227624 ( 108)-0.0223536 ( ( 2) EIGENVALUE -230.5657013064 ( 9) 0.7337737 ( 1) 0.4636350 ( 20)-0.1804864 ( 22)-0.1748635 ( 5) 0.1438488 ( 14)-0.1357571 ( 64)-0.1262887 ( 13) 0.1136896 ( 38) 0.0923114 ( 4) 0.0848327 ( 11)-0.0844149 ( 23)-0.0836913 ( 2) 0.0783470 ( 6) 0.0722961 ( 7) 0.0711771 ( 78) 0.0688783 ( 152)-0.0652463 ( 21) 0.0609245 ( 131) 0.0608762 ( 47)-0.0589430 ( 68) 0.0564252 ( 53) 0.0559130 ( 52) 0.0542091 ( 30) 0.0521069 ( 96) 0.0440042 ( 17) 0.0435001 ( 41) 0.0373724 ( 19) 0.0370708 ( 101)-0.0365083 ( 69)-0.0362190 ( 28) 0.0347116 ( 106) 0.0345835 ( 45)-0.0343756 ( 109)-0.0330608 ( 26) 0.0323231 ( 81) 0.0301020 ( 37) 0.0292456 ( 128)-0.0283680 ( 73) 0.0283327 ( 43) 0.0278277 ( 67) 0.0249825 ( 32) 0.0243819 ( 48)-0.0242129 ( 57) 0.0237776 ( 65)-0.0233188 ( 77)-0.0231877 ( 59)-0.0228884 ( 166) 0.0226232 ( 58) 0.0220552 ( 154) 0.0218551 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192119D+01 2 0.805348D-02 0.122743D+01 3 0.147739D-02 0.220908D+00 0.180657D+01 4 -0.435843D-01 0.160477D+00 0.305575D+00 0.153462D+00 5 -0.953122D-02 -0.929438D+00 -0.102933D+00 0.140433D+00 0.801395D+00 6 -0.862597D-03 -0.904547D-01 0.305123D-01 0.280189D-02 -0.303249D-02 6 6 0.899595D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193266D+01 2 -0.805348D-02 0.158045D+01 3 -0.147737D-02 -0.220908D+00 0.177157D+01 4 0.435844D-01 -0.160477D+00 -0.305575D+00 0.142926D+00 5 0.953121D-02 0.929438D+00 0.102933D+00 -0.140433D+00 0.493160D+00 6 0.862627D-03 0.904547D-01 -0.305123D-01 -0.280190D-02 0.303249D-02 6 6 0.792302D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192693D+01 2 -0.189813D-08 0.140394D+01 3 0.109208D-07 0.273146D-07 0.178907D+01 4 0.397046D-07 0.893618D-08 0.150893D-07 0.148194D+00 5 -0.417797D-08 0.630694D-07 -0.552918D-09 -0.137261D-07 0.647278D+00 6 0.153081D-07 -0.592027D-08 0.127186D-08 -0.321289D-08 -0.360537D-09 6 6 0.845949D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed May 5 14:20:11 2010, MaxMem= 117964800 cpu: 397.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:20:11 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 14:20:12 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0052646 Derivative Coupling 0.0019739418 -0.0104079089 0.0023578847 -0.0142009004 0.0395303103 0.0037052940 0.0352043906 -0.0065368604 -0.0483128659 0.0161852314 -0.0309600383 0.0604998882 -0.0248249028 -0.0150537600 -0.0139565640 -0.0053003362 0.0176071473 -0.0065464538 -0.0034594999 0.0129357034 0.0019640694 -0.0007434689 0.0006328509 -0.0009031081 0.0038403286 -0.0029399189 -0.0072083908 0.0001724923 0.0002698615 -0.0000946982 -0.0010640767 -0.0008092986 -0.0015304239 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0077831997 -0.0042680881 0.0100253685 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.0847200984 -0.0230200004 0.0773299819 -0.1207492279 -0.0880777042 -0.0128863225 -0.0065802850 0.0995203093 -0.0257389967 0.0870111920 -0.0304791288 0.0325297777 -0.0693929436 -0.0613341411 -0.0133500290 0.0139385511 0.0835710886 -0.0460553163 0.0081733750 -0.0046984982 -0.0077267533 0.0006758025 0.0055806838 -0.0010284713 0.0095367739 -0.0028681515 -0.0084860105 0.0005691937 0.0011300039 -0.0017115837 -0.0075635596 0.0118374298 0.0109311498 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003389704 0.0088381087 -0.0038074261 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0743605181 -0.0038797229 -0.0514383750 0.0878303193 0.0984460472 0.0150584498 0.0306366969 -0.0728892999 -0.0147225935 -0.0458849984 0.0013280944 0.0308014746 0.0241718297 0.0292595215 -0.0119586552 -0.0134457860 -0.0405230866 0.0257164578 -0.0050573437 0.0096544785 0.0054025682 0.0005590638 -0.0044023945 -0.0003181479 -0.0040167136 0.0000286932 0.0006795313 0.0000624820 -0.0010166542 0.0007927097 0.0082591832 0.0010416572 -0.0098959322 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0087542149 -0.0170473338 0.0098825124 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0103595802 -0.0268997233 0.0258916070 -0.0329189086 0.0103683430 0.0021721272 0.0240564119 0.0266310094 -0.0404615901 0.0411261936 -0.0291510344 0.0633312523 -0.0452211140 -0.0320746196 -0.0253086841 0.0004927651 0.0430480020 -0.0203388585 0.0031160312 0.0049559803 -0.0023241851 0.0012348663 0.0011782893 -0.0013466192 0.0055200603 -0.0028394583 -0.0078064793 0.0006316757 0.0001133497 -0.0009188740 0.0006956235 0.0128790870 0.0010352176 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0090931853 -0.0082092251 0.0060750863 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.260 and it is: 1.307 rad or : 74.91 degrees. The length**2 of DerCp is:0.0123 and GrDif is:0.0752 But the length of DerCp is:0.1107 and GrDif is:0.2742 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1107) and UGrDif(L=0.2742) is 74.91 degs Angle of Force (L=0.1366) and UGrDif(L=0.2742) is 44.30 degs Angle of Force (L=0.1366) and DerCp (L=0.1107) is 34.83 degs Projected Gradient of iVec State. -0.0140223597 -0.0119848442 0.0031694762 0.0113949075 0.0007967503 0.0025169914 -0.0037422576 0.0054263817 0.0070141451 0.0041954666 0.0050237057 0.0037997135 -0.0057607296 -0.0029813677 -0.0100074958 0.0012051369 0.0058459199 -0.0024880138 0.0038288990 -0.0046468021 -0.0019010275 0.0016779422 -0.0008500556 -0.0003123493 -0.0002629696 0.0003987229 0.0005231133 0.0003341478 -0.0004163709 -0.0003802549 0.0036179623 0.0103835872 -0.0006116115 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0024661458 -0.0069956271 -0.0013226868 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00320 MAX= 0.01402 Leave Link 1003 at Wed May 5 14:21:37 2010, MaxMem= 117964800 cpu: 85.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.063331252 RMS 0.013523787 Leave Link 716 at Wed May 5 14:21:38 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:21:38 2010, MaxMem= 117964800 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.301569438 ECS= 2.203326204 EG= 0.231104778 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.736000420 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.0204222547 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:21:41 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:21:41 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:21:41 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:21:41 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.227221596586816 DIIS: error= 7.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.227221596586816 IErMin= 1 ErrMin= 7.54D-03 ErrMax= 7.54D-03 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.07D-03 MaxDP=2.36D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.219646882612210 Delta-E= -0.007574713975 Rises=F Damp=F DIIS: error= 3.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.219646882612210 IErMin= 2 ErrMin= 3.75D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 3.45D-04 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.75D-02 Coeff-Com: -0.651D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.627D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.58D-03 MaxDP=1.95D-02 DE=-7.57D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.217245473507560 Delta-E= -0.002401409105 Rises=F Damp=F DIIS: error= 8.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.217245473507560 IErMin= 3 ErrMin= 8.41D-04 ErrMax= 8.41D-04 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 3.45D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 Coeff-Com: 0.296D+00-0.910D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.294D+00-0.902D+00 0.161D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.89D-04 MaxDP=5.34D-03 DE=-2.40D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.216996039611928 Delta-E= -0.000249433896 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.216996039611928 IErMin= 4 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 4.05D-06 BMatP= 2.10D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.261D+00 0.818D+00-0.162D+01 0.206D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.261D+00 0.816D+00-0.161D+01 0.206D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.18D-04 MaxDP=3.58D-03 DE=-2.49D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.216896748914664 Delta-E= -0.000099290697 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.216896748914664 IErMin= 5 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 4.05D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: 0.223D+00-0.704D+00 0.145D+01-0.252D+01 0.255D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.223D+00-0.703D+00 0.144D+01-0.252D+01 0.255D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.54D-04 MaxDP=4.45D-03 DE=-9.93D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.216815887184424 Delta-E= -0.000080861730 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.216815887184424 IErMin= 6 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 9.10D-07 BMatP= 2.04D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.253D-01 0.879D-01-0.225D+00 0.752D+00-0.198D+01 0.239D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.253D-01 0.878D-01-0.224D+00 0.751D+00-0.197D+01 0.239D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.11D-04 MaxDP=4.94D-03 DE=-8.09D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.216768881987747 Delta-E= -0.000047005197 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.216768881987747 IErMin= 7 ErrMin= 6.94D-05 ErrMax= 6.94D-05 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 9.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.772D-02-0.147D-01-0.440D-01 0.407D+00-0.104D+01 Coeff-Com: 0.169D+01 Coeff: -0.235D-02 0.772D-02-0.147D-01-0.440D-01 0.407D+00-0.104D+01 Coeff: 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=2.16D-03 DE=-4.70D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.216760707992421 Delta-E= -0.000008173995 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.216760707992421 IErMin= 8 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.830D-02 0.137D-01 0.594D-02-0.100D+00 0.225D+00 Coeff-Com: -0.705D+00 0.157D+01 Coeff: 0.268D-02-0.830D-02 0.137D-01 0.594D-02-0.100D+00 0.225D+00 Coeff: -0.705D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=8.89D-04 DE=-8.17D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.216759537391368 Delta-E= -0.000001170601 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.216759537391368 IErMin= 9 ErrMin= 9.24D-06 ErrMax= 9.24D-06 EMaxC= 1.00D-01 BMatC= 6.35D-09 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-02 0.958D-02-0.167D-01 0.749D-02 0.586D-01-0.109D+00 Coeff-Com: 0.191D+00-0.650D+00 0.151D+01 Coeff: -0.316D-02 0.958D-02-0.167D-01 0.749D-02 0.586D-01-0.109D+00 Coeff: 0.191D+00-0.650D+00 0.151D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=2.03D-04 DE=-1.17D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.216759453115301 Delta-E= -0.000000084276 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.216759453115301 IErMin=10 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 5.80D-10 BMatP= 6.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.734D-02 0.142D-01-0.178D-01-0.135D-02 0.230D-01 Coeff-Com: -0.481D-01 0.200D+00-0.666D+00 0.150D+01 Coeff: 0.236D-02-0.734D-02 0.142D-01-0.178D-01-0.135D-02 0.230D-01 Coeff: -0.481D-01 0.200D+00-0.666D+00 0.150D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=3.01D-05 DE=-8.43D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.216759448007508 Delta-E= -0.000000005108 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.216759448007508 IErMin=11 ErrMin= 8.15D-07 ErrMax= 8.15D-07 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 5.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-03 0.215D-02-0.434D-02 0.700D-02-0.491D-02 0.102D-02 Coeff-Com: 0.499D-02-0.399D-01 0.157D+00-0.525D+00 0.140D+01 Coeff: -0.679D-03 0.215D-02-0.434D-02 0.700D-02-0.491D-02 0.102D-02 Coeff: 0.499D-02-0.399D-01 0.157D+00-0.525D+00 0.140D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.20D-05 DE=-5.11D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.216759447529569 Delta-E= -0.000000000478 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.216759447529569 IErMin=12 ErrMin= 2.82D-07 ErrMax= 2.82D-07 EMaxC= 1.00D-01 BMatC= 6.71D-12 BMatP= 5.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.345D-03 0.763D-03-0.192D-02 0.352D-02-0.416D-02 Coeff-Com: 0.444D-02-0.847D-02 0.140D-01 0.799D-02-0.437D+00 0.142D+01 Coeff: 0.106D-03-0.345D-03 0.763D-03-0.192D-02 0.352D-02-0.416D-02 Coeff: 0.444D-02-0.847D-02 0.140D-01 0.799D-02-0.437D+00 0.142D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=3.16D-06 DE=-4.78D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.216759447459054 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 7.88D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.216759447459054 IErMin=13 ErrMin= 7.88D-08 ErrMax= 7.88D-08 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 6.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-05-0.228D-05-0.278D-04 0.422D-03-0.136D-02 0.196D-02 Coeff-Com: -0.254D-02 0.698D-02-0.177D-01 0.374D-01 0.732D-01-0.662D+00 Coeff-Com: 0.156D+01 Coeff: 0.204D-05-0.228D-05-0.278D-04 0.422D-03-0.136D-02 0.196D-02 Coeff: -0.254D-02 0.698D-02-0.177D-01 0.374D-01 0.732D-01-0.662D+00 Coeff: 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=1.10D-06 DE=-7.05D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.216759447452390 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.216759447452390 IErMin=14 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 3.77D-14 BMatP= 6.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-05 0.163D-04-0.198D-04-0.133D-03 0.481D-03-0.731D-03 Coeff-Com: 0.963D-03-0.265D-02 0.682D-02-0.147D-01-0.330D-01 0.307D+00 Coeff-Com: -0.878D+00 0.161D+01 Coeff: -0.571D-05 0.163D-04-0.198D-04-0.133D-03 0.481D-03-0.731D-03 Coeff: 0.963D-03-0.265D-02 0.682D-02-0.147D-01-0.330D-01 0.307D+00 Coeff: -0.878D+00 0.161D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=1.96D-07 DE=-6.66D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.216759447452006 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.89D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.216759447452006 IErMin=15 ErrMin= 4.89D-09 ErrMax= 4.89D-09 EMaxC= 1.00D-01 BMatC= 1.67D-15 BMatP= 3.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-05-0.115D-04 0.195D-04 0.215D-04-0.127D-03 0.217D-03 Coeff-Com: -0.317D-03 0.965D-03-0.265D-02 0.600D-02 0.813D-02-0.983D-01 Coeff-Com: 0.305D+00-0.696D+00 0.148D+01 Coeff: 0.378D-05-0.115D-04 0.195D-04 0.215D-04-0.127D-03 0.217D-03 Coeff: -0.317D-03 0.965D-03-0.265D-02 0.600D-02 0.813D-02-0.983D-01 Coeff: 0.305D+00-0.696D+00 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.75D-09 MaxDP=4.62D-08 DE=-3.84D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=8.75D-09 MaxDP=4.62D-08 DE=-3.84D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.216759447452 A.U. after 16 cycles Convg = 0.8753D-08 -V/T = 1.0116 KE=-1.864607720831D+01 PE=-2.005266920576D+02 EE= 9.936910645865D+01 Leave Link 502 at Wed May 5 14:21:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:21:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:21:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:21:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 4.23030053D-01 2.67767651D-01 5.26150035D-01 Cartesian Forces: Max 0.103072546 RMS 0.022888990 Leave Link 716 at Wed May 5 14:21:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.216759447452 ONIOM: gridpoint 2 method: high system: model energy: -230.565701306421 ONIOM: gridpoint 3 method: low system: real energy: 0.145627143903 ONIOM: extrapolated energy = -230.636833609971 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=0.2734) is 75.51 degs Angle of Force (L=0.1175) and UGrDif(L=0.2734) is 43.79 degs Angle of Force (L=0.1175) and DerCp (L=0.1119) is 35.09 degs Conical Intersection: SCoef= 0.03851263 EDif= -0.00526464 (' Scaled Projected Gradient of iVec State. ') -0.0036812567 0.0012838076 0.0016653889 0.0014025039 0.0015827021 0.0025684313 -0.0024359362 0.0130769514 0.0044815150 0.0063371205 -0.0150311758 -0.0050362332 -0.0067983767 -0.0044852028 -0.0059474641 0.0009201528 0.0060771998 -0.0005708666 0.0035551310 -0.0029353337 -0.0024495230 0.0017999323 -0.0007800865 -0.0011437024 0.0003351447 0.0002601592 -0.0001439365 0.0004911094 -0.0002207384 -0.0007289211 -0.0001241033 -0.0008504585 -0.0002113098 -0.0000103442 0.0001198059 -0.0002621517 -0.0001874057 -0.0001668901 -0.0004528932 -0.0003904479 -0.0008860493 0.0005246097 -0.0002566536 -0.0000358826 -0.0004281474 -0.0001331364 0.0001400274 -0.0002650544 -0.0001489622 -0.0007142416 0.0005596907 0.0000029125 0.0000613901 0.0007864220 0.0003228444 -0.0000024304 -0.0000448601 -0.0006503606 0.0009480605 0.0000567395 0.0001917414 0.0003467258 -0.0000656449 0.0002517545 0.0001230791 -0.0002545884 0.0015420570 -0.0033193884 0.0027881080 -0.0003860782 0.0000321196 -0.0004961167 0.0008306097 0.0010954140 0.0002965510 -0.0012938188 0.0011092479 0.0014875639 0.0000783425 -0.0000228807 0.0003978221 -0.0003628798 0.0002130104 -0.0001391638 -0.0003179661 0.0002685114 0.0008975471 -0.0007834866 0.0022744215 0.0010288994 0.0001427206 -0.0002832875 0.0001412668 -0.0002886775 0.0006350218 0.0005771934 0.0000155880 0.0002558206 0.0002580569 0.0000302256 -0.0001694300 0.0001247715 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 14:21:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003681257 -0.001283808 -0.001665389 2 6 -0.001402504 -0.001582702 -0.002568431 3 6 0.002435936 -0.013076951 -0.004481515 4 6 -0.006337120 0.015031176 0.005036233 5 6 0.006798377 0.004485203 0.005947464 6 6 -0.000920153 -0.006077200 0.000570867 7 1 -0.003555131 0.002935334 0.002449523 8 1 -0.001799932 0.000780086 0.001143702 9 1 -0.000335145 -0.000260159 0.000143936 10 1 -0.000491109 0.000220738 0.000728921 11 6 0.000124103 0.000850459 0.000211310 12 1 0.000010344 -0.000119806 0.000262152 13 1 0.000187406 0.000166890 0.000452893 14 6 0.000390448 0.000886049 -0.000524610 15 1 0.000256654 0.000035883 0.000428147 16 1 0.000133136 -0.000140027 0.000265054 17 6 0.000148962 0.000714242 -0.000559691 18 1 -0.000002913 -0.000061390 -0.000786422 19 1 -0.000322844 0.000002430 0.000044860 20 6 0.000650361 -0.000948060 -0.000056740 21 1 -0.000191741 -0.000346726 0.000065645 22 1 -0.000251754 -0.000123079 0.000254588 23 6 -0.001542057 0.003319388 -0.002788108 24 1 0.000386078 -0.000032120 0.000496117 25 1 -0.000830610 -0.001095414 -0.000296551 26 6 0.001293819 -0.001109248 -0.001487564 27 1 -0.000078343 0.000022881 -0.000397822 28 1 0.000362880 -0.000213010 0.000139164 29 6 0.000317966 -0.000268511 -0.000897547 30 1 0.000783487 -0.002274421 -0.001028899 31 1 -0.000142721 0.000283287 -0.000141267 32 6 0.000288678 -0.000635022 -0.000577193 33 1 -0.000015588 -0.000255821 -0.000258057 34 1 -0.000030226 0.000169430 -0.000124771 ------------------------------------------------------------------- Cartesian Forces: Max 0.015031176 RMS 0.002683729 Leave Link 716 at Wed May 5 14:21:44 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009205503 RMS 0.001541311 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00479 0.00502 0.00538 0.00662 0.00858 Eigenvalues --- 0.00999 0.01205 0.01451 0.01542 0.01569 Eigenvalues --- 0.01601 0.01909 0.02105 0.02537 0.03129 Eigenvalues --- 0.03464 0.03595 0.03629 0.03995 0.04385 Eigenvalues --- 0.04464 0.04741 0.04787 0.04922 0.04969 Eigenvalues --- 0.05111 0.05180 0.05986 0.06157 0.06344 Eigenvalues --- 0.06682 0.07645 0.08021 0.08318 0.08497 Eigenvalues --- 0.08506 0.08532 0.08581 0.08589 0.09066 Eigenvalues --- 0.09512 0.09630 0.12102 0.12264 0.12365 Eigenvalues --- 0.12437 0.12673 0.12817 0.13968 0.14398 Eigenvalues --- 0.15404 0.15820 0.15966 0.17397 0.20762 Eigenvalues --- 0.21438 0.21679 0.21940 0.22278 0.23191 Eigenvalues --- 0.23890 0.25233 0.27183 0.29321 0.29418 Eigenvalues --- 0.29725 0.29926 0.30463 0.30515 0.30628 Eigenvalues --- 0.31164 0.31194 0.31210 0.31240 0.31277 Eigenvalues --- 0.31279 0.31286 0.31291 0.31297 0.31311 Eigenvalues --- 0.31319 0.31319 0.31355 0.31358 0.31378 Eigenvalues --- 0.31418 0.33546 0.34117 0.35508 0.36628 Eigenvalues --- 0.36727 0.36745 0.36748 0.40793 0.41983 Eigenvalues --- 0.52755 Angle between quadratic step and forces= 61.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03345440 RMS(Int)= 0.00073563 Iteration 2 RMS(Cart)= 0.00088201 RMS(Int)= 0.00014078 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00014077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81970 -0.00469 0.00000 -0.01924 -0.01924 2.80046 R2 2.63734 -0.00234 0.00000 0.00099 0.00099 2.63833 R3 2.76998 -0.00107 0.00000 -0.00179 -0.00175 2.76822 R4 2.72197 0.00029 0.00000 0.01153 0.01129 2.73326 R5 2.03775 0.00076 0.00000 0.00117 0.00117 2.03892 R6 2.75923 0.00921 0.00000 0.02631 0.02654 2.78577 R7 2.03441 -0.00119 0.00000 -0.00310 -0.00310 2.03131 R8 2.78743 -0.00594 0.00000 -0.01192 -0.01186 2.77557 R9 2.78480 -0.00385 0.00000 -0.00242 -0.00235 2.78245 R10 2.63801 0.00603 0.00000 0.00865 0.00870 2.64671 R11 2.02950 -0.00017 0.00000 -0.00058 -0.00058 2.02892 R12 2.02979 0.00000 0.00000 0.00035 0.00035 2.03015 R13 2.12248 0.00022 0.00000 0.00071 0.00071 2.12319 R14 2.12697 -0.00049 0.00000 -0.00107 -0.00107 2.12590 R15 2.88215 -0.00206 0.00000 -0.00220 -0.00220 2.87995 R16 2.12182 -0.00041 0.00000 -0.00098 -0.00098 2.12084 R17 2.12012 0.00017 0.00000 0.00032 0.00032 2.12043 R18 2.87181 -0.00256 0.00000 -0.00208 -0.00216 2.86966 R19 2.12040 -0.00016 0.00000 -0.00033 -0.00033 2.12007 R20 2.12000 0.00020 0.00000 0.00049 0.00049 2.12049 R21 2.87005 -0.00198 0.00000 -0.00228 -0.00229 2.86776 R22 2.12575 -0.00015 0.00000 -0.00047 -0.00047 2.12527 R23 2.11982 0.00024 0.00000 0.00058 0.00058 2.12040 R24 2.86552 -0.00121 0.00000 0.00037 0.00028 2.86580 R25 2.13212 -0.00028 0.00000 -0.00086 -0.00086 2.13127 R26 2.12309 -0.00073 0.00000 -0.00139 -0.00139 2.12170 R27 2.88673 -0.00526 0.00000 -0.01071 -0.01071 2.87601 R28 2.12197 -0.00007 0.00000 -0.00028 -0.00028 2.12168 R29 2.12239 -0.00037 0.00000 -0.00111 -0.00111 2.12129 R30 2.86772 -0.00078 0.00000 -0.00239 -0.00237 2.86536 R31 2.11467 0.00244 0.00000 0.00343 0.00343 2.11810 R32 2.12165 -0.00003 0.00000 0.00007 0.00007 2.12172 R33 2.86733 -0.00018 0.00000 -0.00005 -0.00009 2.86724 R34 2.12099 -0.00018 0.00000 -0.00007 -0.00007 2.12091 R35 2.12047 0.00017 0.00000 0.00030 0.00030 2.12077 A1 2.01974 0.00002 0.00000 -0.00989 -0.01025 2.00949 A2 2.09166 -0.00134 0.00000 -0.00206 -0.00249 2.08917 A3 2.16050 0.00125 0.00000 0.00496 0.00466 2.16516 A4 2.12580 -0.00116 0.00000 -0.01248 -0.01303 2.11277 A5 2.07143 -0.00190 0.00000 -0.00247 -0.00282 2.06862 A6 2.07657 0.00303 0.00000 0.02166 0.02138 2.09795 A7 1.45496 0.00148 0.00000 -0.00442 -0.00458 1.45038 A8 2.09752 -0.00040 0.00000 -0.00603 -0.00620 2.09131 A9 2.11924 -0.00349 0.00000 -0.02818 -0.02836 2.09087 A10 2.08608 -0.00465 0.00000 -0.01558 -0.01572 2.07036 A11 2.09866 0.00292 0.00000 0.01647 0.01626 2.11492 A12 2.09711 0.00174 0.00000 -0.00269 -0.00296 2.09415 A13 2.00140 0.00118 0.00000 0.01228 0.01218 2.01358 A14 2.11035 -0.00046 0.00000 -0.00252 -0.00271 2.10764 A15 2.15772 -0.00050 0.00000 -0.00420 -0.00447 2.15326 A16 1.97917 0.00035 0.00000 0.00040 0.00027 1.97944 A17 2.14805 -0.00036 0.00000 -0.00080 -0.00103 2.14702 A18 2.15412 -0.00001 0.00000 -0.00156 -0.00173 2.15240 A19 1.92001 -0.00022 0.00000 -0.00009 -0.00017 1.91984 A20 1.90386 0.00041 0.00000 0.00443 0.00445 1.90831 A21 1.97807 0.00000 0.00000 -0.00515 -0.00509 1.97298 A22 1.86923 -0.00001 0.00000 0.00019 0.00020 1.86942 A23 1.89945 -0.00019 0.00000 -0.00268 -0.00271 1.89674 A24 1.88990 0.00001 0.00000 0.00364 0.00363 1.89353 A25 1.89750 0.00128 0.00000 0.00417 0.00426 1.90176 A26 1.88549 0.00031 0.00000 -0.00103 -0.00102 1.88447 A27 1.99150 -0.00231 0.00000 -0.00467 -0.00486 1.98664 A28 1.86826 -0.00025 0.00000 0.00190 0.00188 1.87013 A29 1.91169 0.00020 0.00000 0.00088 0.00091 1.91260 A30 1.90536 0.00089 0.00000 -0.00086 -0.00078 1.90458 A31 1.91756 -0.00032 0.00000 -0.00307 -0.00313 1.91443 A32 1.90917 0.00029 0.00000 -0.00024 -0.00018 1.90900 A33 1.95695 -0.00044 0.00000 0.00114 0.00112 1.95807 A34 1.86212 0.00021 0.00000 0.00257 0.00257 1.86469 A35 1.91433 0.00050 0.00000 0.00003 0.00008 1.91440 A36 1.90121 -0.00021 0.00000 -0.00033 -0.00036 1.90085 A37 1.90154 0.00079 0.00000 0.00206 0.00214 1.90368 A38 1.89958 -0.00010 0.00000 -0.00275 -0.00275 1.89683 A39 1.98039 -0.00170 0.00000 -0.00261 -0.00275 1.97763 A40 1.86972 -0.00021 0.00000 0.00080 0.00078 1.87050 A41 1.90673 0.00074 0.00000 0.00384 0.00382 1.91055 A42 1.90269 0.00054 0.00000 -0.00118 -0.00109 1.90161 A43 1.90971 0.00155 0.00000 0.01723 0.01726 1.92697 A44 1.94088 -0.00012 0.00000 -0.00891 -0.00908 1.93180 A45 1.96234 -0.00301 0.00000 -0.02019 -0.02023 1.94212 A46 1.86214 -0.00028 0.00000 0.00477 0.00480 1.86694 A47 1.87454 0.00132 0.00000 0.01118 0.01126 1.88580 A48 1.91035 0.00073 0.00000 -0.00195 -0.00225 1.90810 A49 1.88047 0.00033 0.00000 0.00550 0.00555 1.88602 A50 1.89818 0.00133 0.00000 -0.00108 -0.00124 1.89694 A51 1.99006 -0.00309 0.00000 -0.01263 -0.01254 1.97751 A52 1.86861 -0.00047 0.00000 0.00225 0.00227 1.87089 A53 1.89642 0.00137 0.00000 0.00991 0.00984 1.90627 A54 1.92579 0.00065 0.00000 -0.00284 -0.00289 1.92290 A55 1.92095 0.00007 0.00000 -0.00093 -0.00087 1.92008 A56 1.90459 -0.00045 0.00000 -0.00252 -0.00254 1.90205 A57 1.97479 -0.00013 0.00000 0.00052 0.00044 1.97523 A58 1.86060 0.00031 0.00000 0.00265 0.00263 1.86323 A59 1.90013 0.00057 0.00000 0.00057 0.00055 1.90068 A60 1.89920 -0.00034 0.00000 -0.00012 -0.00005 1.89915 A61 1.97772 0.00244 0.00000 0.00562 0.00531 1.98303 A62 1.91153 -0.00145 0.00000 -0.00423 -0.00418 1.90736 A63 1.90119 -0.00013 0.00000 0.00067 0.00080 1.90199 A64 1.89886 -0.00016 0.00000 -0.00127 -0.00114 1.89772 A65 1.90114 -0.00126 0.00000 -0.00139 -0.00134 1.89981 A66 1.87038 0.00047 0.00000 0.00035 0.00030 1.87069 D1 -0.63709 -0.00237 0.00000 -0.05063 -0.05049 -0.68758 D2 2.65283 -0.00236 0.00000 -0.10525 -0.10484 2.54799 D3 2.65935 -0.00205 0.00000 -0.00353 -0.00364 2.65571 D4 -0.33392 -0.00204 0.00000 -0.05816 -0.05798 -0.39190 D5 -0.15316 -0.00025 0.00000 0.00681 0.00711 -0.14606 D6 3.05172 0.00007 0.00000 0.04048 0.04076 3.09249 D7 2.82677 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-0.07920 -2.44394 D26 0.60593 -0.00158 0.00000 -0.04543 -0.04503 0.56090 D27 1.93770 0.00019 0.00000 -0.00426 -0.00440 1.93331 D28 -0.11497 -0.00037 0.00000 -0.01550 -0.01554 -0.13051 D29 -2.26416 0.00097 0.00000 0.00850 0.00822 -2.25594 D30 -1.14810 0.00023 0.00000 0.03391 0.03411 -1.11399 D31 3.08242 -0.00033 0.00000 0.02267 0.02296 3.10537 D32 0.93322 0.00101 0.00000 0.04666 0.04672 0.97995 D33 0.06677 0.00008 0.00000 0.02469 0.02500 0.09177 D34 -3.13837 -0.00025 0.00000 -0.00909 -0.00875 3.13607 D35 -2.89865 -0.00134 0.00000 -0.01062 -0.01043 -2.90908 D36 0.17940 -0.00168 0.00000 -0.04440 -0.04418 0.13522 D37 1.20726 0.00026 0.00000 0.00075 0.00078 1.20803 D38 -3.05427 0.00080 0.00000 0.00464 0.00469 -3.04958 D39 -0.93199 0.00063 0.00000 -0.00028 -0.00022 -0.93222 D40 -2.93372 -0.00016 0.00000 -0.00485 -0.00485 -2.93856 D41 -0.91206 0.00038 0.00000 -0.00096 -0.00094 -0.91299 D42 1.21022 0.00022 0.00000 -0.00588 -0.00585 1.20437 D43 -0.90750 -0.00027 0.00000 -0.00409 -0.00411 -0.91161 D44 1.11416 0.00027 0.00000 -0.00021 -0.00020 1.11396 D45 -3.04676 0.00011 0.00000 -0.00513 -0.00511 -3.05186 D46 -0.42650 0.00056 0.00000 0.01035 0.01039 -0.41611 D47 -2.46509 0.00032 0.00000 0.00914 0.00918 -2.45590 D48 1.70705 0.00067 0.00000 0.00899 0.00903 1.71608 D49 -2.55797 0.00036 0.00000 0.00754 0.00758 -2.55039 D50 1.68662 0.00012 0.00000 0.00634 0.00637 1.69299 D51 -0.42443 0.00047 0.00000 0.00618 0.00622 -0.41820 D52 1.68477 0.00004 0.00000 0.00524 0.00525 1.69002 D53 -0.35382 -0.00020 0.00000 0.00404 0.00405 -0.34977 D54 -2.46487 0.00015 0.00000 0.00389 0.00390 -2.46097 D55 -0.75694 0.00024 0.00000 0.00007 0.00013 -0.75681 D56 1.27630 0.00038 0.00000 0.00063 0.00071 1.27701 D57 -2.88521 -0.00013 0.00000 -0.00459 -0.00446 -2.88967 D58 1.37844 -0.00011 0.00000 -0.00305 -0.00305 1.37539 D59 -2.87150 0.00002 0.00000 -0.00249 -0.00247 -2.87397 D60 -0.74982 -0.00048 0.00000 -0.00771 -0.00764 -0.75746 D61 -2.87257 0.00030 0.00000 -0.00013 -0.00013 -2.87270 D62 -0.83933 0.00043 0.00000 0.00043 0.00045 -0.83888 D63 1.28234 -0.00007 0.00000 -0.00479 -0.00472 1.27763 D64 1.43713 0.00096 0.00000 0.01019 0.01022 1.44735 D65 -0.68647 0.00056 0.00000 0.01105 0.01110 -0.67537 D66 -2.72698 0.00088 0.00000 0.01264 0.01263 -2.71435 D67 -0.68825 0.00056 0.00000 0.00653 0.00657 -0.68167 D68 -2.81184 0.00016 0.00000 0.00739 0.00745 -2.80439 D69 1.43083 0.00049 0.00000 0.00897 0.00898 1.43982 D70 -2.72612 0.00009 0.00000 0.00408 0.00410 -2.72202 D71 1.43347 -0.00031 0.00000 0.00494 0.00498 1.43845 D72 -0.60704 0.00001 0.00000 0.00652 0.00651 -0.60053 D73 -2.81580 -0.00113 0.00000 -0.05444 -0.05431 -2.87011 D74 -0.79604 -0.00082 0.00000 -0.04943 -0.04932 -0.84536 D75 1.36101 -0.00113 0.00000 -0.06284 -0.06266 1.29836 D76 -0.71406 -0.00015 0.00000 -0.03790 -0.03789 -0.75195 D77 1.30570 0.00016 0.00000 -0.03289 -0.03291 1.27279 D78 -2.82043 -0.00015 0.00000 -0.04630 -0.04624 -2.86667 D79 1.30119 0.00061 0.00000 -0.02724 -0.02725 1.27393 D80 -2.96224 0.00092 0.00000 -0.02222 -0.02227 -2.98450 D81 -0.80518 0.00061 0.00000 -0.03563 -0.03560 -0.84079 D82 -0.37349 -0.00040 0.00000 0.00564 0.00565 -0.36784 D83 1.66254 -0.00025 0.00000 0.00684 0.00685 1.66940 D84 -2.50357 -0.00109 0.00000 0.00523 0.00527 -2.49830 D85 -2.47094 0.00021 0.00000 -0.00020 -0.00019 -2.47112 D86 -0.43490 0.00037 0.00000 0.00099 0.00102 -0.43388 D87 1.68217 -0.00048 0.00000 -0.00061 -0.00056 1.68161 D88 1.76855 -0.00040 0.00000 -0.00715 -0.00711 1.76145 D89 -2.47860 -0.00024 0.00000 -0.00595 -0.00590 -2.48450 D90 -0.36153 -0.00109 0.00000 -0.00756 -0.00748 -0.36901 D91 1.25967 0.00116 0.00000 0.02402 0.02409 1.28376 D92 -2.89284 0.00082 0.00000 0.02147 0.02148 -2.87135 D93 -0.85943 0.00060 0.00000 0.02042 0.02049 -0.83895 D94 -0.88202 0.00075 0.00000 0.02445 0.02451 -0.85751 D95 1.24866 0.00041 0.00000 0.02190 0.02190 1.27056 D96 -3.00112 0.00018 0.00000 0.02086 0.02090 -2.98022 D97 -2.90341 0.00025 0.00000 0.02107 0.02110 -2.88230 D98 -0.77273 -0.00009 0.00000 0.01851 0.01850 -0.75423 D99 1.26067 -0.00031 0.00000 0.01747 0.01750 1.27818 Item Value Threshold Converged? Maximum Force 0.009206 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.185641 0.001800 NO RMS Displacement 0.033527 0.001200 NO Predicted change in Energy=-1.633241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 14:21:47 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014483 -3.042489 -0.220598 2 6 0 1.277416 -2.624821 0.373287 3 6 0 2.328233 -2.062575 -0.446274 4 6 0 1.416637 -0.905755 -0.508944 5 6 0 0.211345 -1.004081 -1.342540 6 6 0 -0.511228 -2.197011 -1.214396 7 1 0 1.454331 -2.829236 1.417820 8 1 0 3.316371 -1.942640 -0.040490 9 1 0 -0.141186 -0.157055 -1.900222 10 1 0 -1.414049 -2.401632 -1.759536 11 6 0 -0.791980 -4.111217 0.411220 12 1 0 -0.119269 -4.756461 1.038491 13 1 0 -1.234592 -4.770797 -0.385412 14 6 0 -1.922784 -3.587575 1.288524 15 1 0 -2.707727 -3.124235 0.633741 16 1 0 -2.396689 -4.465039 1.802863 17 6 0 -1.473013 -2.581743 2.333525 18 1 0 -0.383408 -2.729587 2.556120 19 1 0 -2.028320 -2.766114 3.291011 20 6 0 -1.715033 -1.150012 1.892464 21 1 0 -1.407654 -1.040069 0.816239 22 1 0 -2.815725 -0.938692 1.945867 23 6 0 1.754371 0.367356 0.149167 24 1 0 1.969255 1.163100 -0.620631 25 1 0 2.680681 0.257279 0.773998 26 6 0 0.610509 0.856204 1.026007 27 1 0 0.794039 1.937349 1.266846 28 1 0 -0.342680 0.804998 0.435332 29 6 0 0.468142 0.074321 2.317324 30 1 0 0.961279 -0.927080 2.215762 31 1 0 1.009029 0.619924 3.136080 32 6 0 -0.975974 -0.129166 2.735962 33 1 0 -0.997671 -0.451065 3.810931 34 1 0 -1.513630 0.853929 2.673356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481941 0.000000 3 C 2.549408 1.446381 0.000000 4 C 2.587833 1.937241 1.474167 0.000000 5 C 2.337704 2.589858 2.530794 1.468768 0.000000 6 C 1.396146 2.429610 2.944592 2.425214 1.400576 7 H 2.210725 1.078950 2.196888 2.722796 3.534938 8 H 3.512364 2.189503 1.074924 2.214400 3.495341 9 H 3.341096 3.642958 3.441367 2.218788 1.073658 10 H 2.176652 3.441327 3.980490 3.437210 2.183791 11 C 1.464880 2.548178 3.829877 3.999959 3.706296 12 H 2.129316 2.633840 3.930880 4.425099 4.456340 13 H 2.121998 3.389841 4.475701 4.688584 4.146682 14 C 2.493227 3.464943 4.838006 4.644866 4.260451 15 H 2.826683 4.024749 5.258749 4.820555 4.113601 16 H 3.434086 4.350762 5.758068 5.705647 5.354777 17 C 2.977103 3.377757 4.737751 4.386187 4.340453 18 H 2.818541 2.744826 4.100277 3.995140 4.304724 19 H 4.057502 4.411458 5.782890 5.456035 5.439729 20 C 3.307321 3.665748 4.759250 3.953957 3.767954 21 H 2.650593 3.149166 4.073857 3.122622 2.698663 22 H 4.119040 4.697855 5.783231 4.892859 4.470017 23 C 3.859095 3.038230 2.566794 1.472408 2.546951 24 H 4.667143 3.976790 3.250268 2.144300 2.882373 25 H 4.375111 3.230514 2.644807 2.143920 3.488320 26 C 4.140585 3.603934 3.692893 2.471926 3.038093 27 H 5.259752 4.673917 4.613884 3.409443 3.974977 28 H 3.916773 3.793707 4.016712 2.629359 2.596255 29 C 4.048269 3.423386 3.957743 3.138149 3.824068 30 H 3.370893 2.525269 3.200680 2.762577 3.637285 31 H 5.072291 4.270062 4.665765 3.972410 4.830293 32 C 4.260653 4.109537 4.978200 4.105739 4.336979 33 H 4.892378 4.660325 5.637588 4.969602 5.322200 34 H 5.079812 5.018162 5.744388 4.670116 4.749227 6 7 8 9 10 6 C 0.000000 7 H 3.345398 0.000000 8 H 4.011642 2.525849 0.000000 9 H 2.183737 4.549245 4.312960 0.000000 10 H 1.074307 4.301865 5.053976 2.584202 0.000000 11 C 2.526981 2.775361 4.667475 4.626197 2.832284 12 H 3.432189 2.516804 4.570056 5.458119 3.879515 13 H 2.799079 3.775131 5.369238 4.977630 2.744697 14 C 3.192298 3.463626 5.649853 5.011054 3.309976 15 H 3.016614 4.245530 6.175800 4.670359 2.814877 16 H 4.219333 4.201722 6.511491 6.112190 4.232484 17 C 3.696051 3.077192 5.383549 5.057419 4.097446 18 H 3.810087 2.164011 4.588032 5.151269 4.449119 19 H 4.787916 3.954957 6.351593 6.108794 5.100804 20 C 3.492554 3.618003 5.447898 4.224621 3.872241 21 H 2.503113 3.428407 4.885185 3.124551 2.913506 22 H 4.108690 4.699614 6.523506 4.749370 4.223139 23 C 3.683506 3.452203 2.794977 2.840447 4.620534 24 H 4.218495 4.512114 3.434662 2.798951 5.044916 25 H 4.490604 3.383048 2.430460 3.909739 5.500493 26 C 3.949660 3.801055 4.036413 3.186621 4.740420 27 H 4.995319 4.814469 4.808908 3.910434 5.732487 28 H 3.429587 4.171592 4.600497 2.533961 4.030851 29 C 4.311746 3.195672 4.211867 4.267611 5.127746 30 H 3.942966 2.120852 3.415918 4.330092 4.859988 31 H 5.401198 3.879100 4.688407 5.224082 6.242449 32 C 4.483001 3.864487 5.424168 4.710823 5.056236 33 H 5.342178 4.170731 5.972370 5.782497 5.916772 34 H 5.042584 4.893963 6.206019 4.880912 5.500830 11 12 13 14 15 11 C 0.000000 12 H 1.123543 0.000000 13 H 1.124977 1.808771 0.000000 14 C 1.524002 2.163673 2.162333 0.000000 15 H 2.166503 3.086762 2.433097 1.122301 0.000000 16 H 2.153359 2.419883 2.496498 1.122085 1.805921 17 C 2.549187 2.870389 3.498773 1.518558 2.169811 18 H 2.583878 2.545817 3.680171 2.170857 3.041997 19 H 3.410431 3.560871 4.262023 2.167000 2.766031 20 C 3.437274 4.035122 4.304605 2.519845 2.543105 21 H 3.158330 3.939658 3.923295 2.641628 2.463177 22 H 4.063940 4.761257 4.756035 2.871589 2.551458 23 C 5.158507 5.527651 5.968274 5.519156 5.686504 24 H 6.042149 6.492752 6.747674 6.431310 6.467523 25 H 5.592382 5.748675 6.477279 6.019927 6.363116 26 C 5.198097 5.659924 6.087663 5.121880 5.196966 27 H 6.311316 6.759687 7.200314 6.156816 6.187311 28 H 4.936762 5.598530 5.706015 4.745457 4.590390 29 C 4.768634 5.031592 5.803382 4.492709 4.811585 30 H 4.058204 4.149423 5.134405 4.031851 4.559811 31 H 5.749104 5.880345 6.818696 5.450875 5.839067 32 C 4.614652 5.002720 5.599517 3.866796 4.048301 33 H 4.999706 5.195618 6.027065 4.129899 4.490508 34 H 5.503700 6.007787 6.408702 4.670345 4.627276 16 17 18 19 20 16 H 0.000000 17 C 2.163697 0.000000 18 H 2.762696 1.121893 0.000000 19 H 2.288368 1.122113 1.801980 0.000000 20 C 3.385571 1.517552 2.169959 2.160062 0.000000 21 H 3.698924 2.164067 2.632629 3.080414 1.124646 22 H 3.554036 2.157029 3.081539 2.401852 1.122066 23 C 6.581645 4.887188 4.467055 5.830829 4.168722 24 H 7.524011 5.882185 5.547953 6.835222 5.023953 25 H 7.009888 5.267385 4.635296 6.136036 4.749076 26 C 6.161362 4.227310 4.023309 5.021439 3.191205 27 H 7.173467 5.167158 4.982861 5.846838 4.027236 28 H 5.819140 4.043613 4.122219 4.873307 2.797972 29 C 5.392376 3.289836 2.940079 3.904927 2.538848 30 H 4.895262 2.945769 2.274436 3.670954 2.704970 31 H 6.263644 4.129807 3.673481 4.551345 3.478472 32 C 4.657134 2.534588 2.673138 2.892923 1.516517 33 H 4.701231 2.635995 2.672739 2.586891 2.164174 34 H 5.461591 3.452677 3.759353 3.708250 2.160124 21 22 23 24 25 21 H 0.000000 22 H 1.808037 0.000000 23 C 3.524802 5.081306 0.000000 24 H 4.280428 5.822411 1.127818 0.000000 25 H 4.289449 5.745790 1.122756 1.808764 0.000000 26 C 2.777199 3.975786 1.521920 2.156801 2.169754 27 H 3.730351 4.665091 2.153212 2.354392 2.573898 28 H 2.164147 3.382029 2.161259 2.566776 3.091181 29 C 2.648345 3.456582 2.537943 3.474242 2.703822 30 H 2.753774 3.786652 2.564249 3.664696 2.537269 31 H 3.738662 4.298213 3.088847 3.915348 2.916395 32 C 2.168278 2.159691 3.793788 4.648768 4.167705 33 H 3.079479 2.649823 4.653177 5.571976 4.822342 34 H 2.654683 2.331991 4.157897 4.803792 4.642821 26 27 28 29 30 26 C 0.000000 27 H 1.122747 0.000000 28 H 1.122536 1.807143 0.000000 29 C 1.516281 2.163466 2.175595 0.000000 30 H 2.172248 3.022146 2.805411 1.120849 0.000000 31 H 2.160337 2.296925 3.025790 1.122766 1.800691 32 C 2.532159 3.092205 2.562543 1.517279 2.158754 33 H 3.471455 3.922641 3.660789 2.157661 2.570727 34 H 2.688072 2.911598 2.526315 2.159159 3.083271 31 32 33 34 31 H 0.000000 32 C 2.159043 0.000000 33 H 2.372612 1.122340 0.000000 34 H 2.575399 1.122262 1.806461 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8873103 0.7504275 0.5022258 Leave Link 202 at Wed May 5 14:21:47 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:21:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 443.860682694 ECS= 5.593042666 EG= 0.628128393 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.081853754 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 526.0898829966 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:21:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:21:48 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:21:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:21:48 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.151990274369268 DIIS: error= 4.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.151990274369268 IErMin= 1 ErrMin= 4.39D-03 ErrMax= 4.39D-03 EMaxC= 1.00D-01 BMatC= 9.48D-04 BMatP= 9.48D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.13D-04 MaxDP=9.08D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.148343119550987 Delta-E= -0.003647154818 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.148343119550987 IErMin= 2 ErrMin= 1.86D-03 ErrMax= 1.86D-03 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 9.48D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: -0.573D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.562D+00 0.156D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=5.96D-04 MaxDP=7.56D-03 DE=-3.65D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.147419862846732 Delta-E= -0.000923256704 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.147419862846732 IErMin= 3 ErrMin= 4.08D-04 ErrMax= 4.08D-04 EMaxC= 1.00D-01 BMatC= 6.76D-06 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.236D+00-0.779D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.235D+00-0.776D+00 0.154D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.72D-04 MaxDP=2.41D-03 DE=-9.23D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.147364631940036 Delta-E= -0.000055230907 Rises=F Damp=F DIIS: error= 9.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.147364631940036 IErMin= 4 ErrMin= 9.81D-05 ErrMax= 9.81D-05 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 6.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D+00 0.420D+00-0.968D+00 0.167D+01 Coeff: -0.123D+00 0.420D+00-0.968D+00 0.167D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.82D-05 MaxDP=9.30D-04 DE=-5.52D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.147359198107438 Delta-E= -0.000005433833 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.147359198107438 IErMin= 5 ErrMin= 4.20D-05 ErrMax= 4.20D-05 EMaxC= 1.00D-01 BMatC= 8.53D-08 BMatP= 4.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-01-0.130D+00 0.319D+00-0.792D+00 0.156D+01 Coeff: 0.376D-01-0.130D+00 0.319D+00-0.792D+00 0.156D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=5.19D-04 DE=-5.43D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.147357587704505 Delta-E= -0.000001610403 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.147357587704505 IErMin= 6 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D-01 BMatC= 4.29D-08 BMatP= 8.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-02-0.153D-01 0.273D-01 0.638D-01-0.771D+00 0.169D+01 Coeff: 0.476D-02-0.153D-01 0.273D-01 0.638D-01-0.771D+00 0.169D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=3.63D-04 DE=-1.61D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.147356519477967 Delta-E= -0.000001068227 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.147356519477967 IErMin= 7 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 4.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-02-0.149D-01 0.339D-01-0.509D-01 0.118D+00-0.960D+00 Coeff-Com: 0.187D+01 Coeff: 0.442D-02-0.149D-01 0.339D-01-0.509D-01 0.118D+00-0.960D+00 Coeff: 0.187D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=3.99D-04 DE=-1.07D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.147355671775017 Delta-E= -0.000000847703 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.147355671775017 IErMin= 8 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-02-0.241D-01 0.558D-01-0.975D-01 0.167D+00-0.308D+00 Coeff-Com: -0.401D+00 0.160D+01 Coeff: 0.699D-02-0.241D-01 0.558D-01-0.975D-01 0.167D+00-0.308D+00 Coeff: -0.401D+00 0.160D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=3.72D-04 DE=-8.48D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.147355143043114 Delta-E= -0.000000528732 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.147355143043114 IErMin= 9 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 9.81D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.532D-02 0.117D-01-0.255D-01 0.759D-01-0.455D-01 Coeff-Com: -0.360D+00-0.147D+00 0.149D+01 Coeff: 0.162D-02-0.532D-02 0.117D-01-0.255D-01 0.759D-01-0.455D-01 Coeff: -0.360D+00-0.147D+00 0.149D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=3.44D-04 DE=-5.29D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.147354852447279 Delta-E= -0.000000290596 Rises=F Damp=F DIIS: error= 5.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.147354852447279 IErMin=10 ErrMin= 5.58D-06 ErrMax= 5.58D-06 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 9.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-02-0.115D-01 0.274D-01-0.538D-01 0.712D-01 0.245D-02 Coeff-Com: 0.462D-01-0.501D+00 0.179D+00 0.124D+01 Coeff: 0.328D-02-0.115D-01 0.274D-01-0.538D-01 0.712D-01 0.245D-02 Coeff: 0.462D-01-0.501D+00 0.179D+00 0.124D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.98D-04 DE=-2.91D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.147354762130931 Delta-E= -0.000000090316 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.147354762130931 IErMin=11 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 5.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-03-0.241D-02 0.484D-02-0.745D-02 0.682D-02 0.160D-02 Coeff-Com: 0.109D-01 0.582D-01-0.362D+00-0.242D-01 0.131D+01 Coeff: 0.718D-03-0.241D-02 0.484D-02-0.745D-02 0.682D-02 0.160D-02 Coeff: 0.109D-01 0.582D-01-0.362D+00-0.242D-01 0.131D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.44D-06 MaxDP=1.26D-04 DE=-9.03D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.147354740899914 Delta-E= -0.000000021231 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.147354740899914 IErMin=12 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-03-0.191D-02 0.407D-02-0.622D-02 0.966D-03-0.104D-02 Coeff-Com: 0.447D-01-0.304D-01 0.206D-02-0.210D+00 0.110D+00 0.109D+01 Coeff: 0.588D-03-0.191D-02 0.407D-02-0.622D-02 0.966D-03-0.104D-02 Coeff: 0.447D-01-0.304D-01 0.206D-02-0.210D+00 0.110D+00 0.109D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=2.59D-05 DE=-2.12D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.147354739057050 Delta-E= -0.000000001843 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.147354739057050 IErMin=13 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 3.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-04 0.111D-03-0.196D-03 0.687D-03-0.331D-02 0.355D-03 Coeff-Com: -0.281D-02 0.125D-01-0.111D-03 0.454D-01-0.754D-01-0.255D+00 Coeff-Com: 0.128D+01 Coeff: -0.404D-04 0.111D-03-0.196D-03 0.687D-03-0.331D-02 0.355D-03 Coeff: -0.281D-02 0.125D-01-0.111D-03 0.454D-01-0.754D-01-0.255D+00 Coeff: 0.128D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=3.27D-06 DE=-1.84D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.147354738891295 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.147354738891295 IErMin=14 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-04-0.143D-03 0.283D-03-0.431D-03 0.694D-03-0.114D-02 Coeff-Com: 0.334D-02-0.395D-02 0.318D-02-0.168D-01 0.227D-01 0.793D-01 Coeff-Com: -0.546D+00 0.146D+01 Coeff: 0.455D-04-0.143D-03 0.283D-03-0.431D-03 0.694D-03-0.114D-02 Coeff: 0.334D-02-0.395D-02 0.318D-02-0.168D-01 0.227D-01 0.793D-01 Coeff: -0.546D+00 0.146D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=2.92D-06 DE=-1.66D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.147354738866966 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.147354738866966 IErMin=15 ErrMin= 3.56D-08 ErrMax= 3.56D-08 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 2.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.376D-04-0.741D-04 0.104D-03 0.430D-05 0.323D-04 Coeff-Com: -0.634D-03 0.711D-03-0.626D-03 0.398D-02-0.682D-02-0.176D-01 Coeff-Com: 0.138D+00-0.581D+00 0.146D+01 Coeff: -0.119D-04 0.376D-04-0.741D-04 0.104D-03 0.430D-05 0.323D-04 Coeff: -0.634D-03 0.711D-03-0.626D-03 0.398D-02-0.682D-02-0.176D-01 Coeff: 0.138D+00-0.581D+00 0.146D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=4.86D-07 DE=-2.43D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.147354738864237 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.147354738864237 IErMin=16 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 2.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-06-0.305D-05 0.555D-05-0.113D-05-0.481D-04 0.131D-03 Coeff-Com: -0.205D-04-0.123D-03 0.820D-04-0.528D-03 0.709D-03 0.178D-02 Coeff-Com: -0.152D-01 0.876D-01-0.447D+00 0.137D+01 Coeff: 0.941D-06-0.305D-05 0.555D-05-0.113D-05-0.481D-04 0.131D-03 Coeff: -0.205D-04-0.123D-03 0.820D-04-0.528D-03 0.709D-03 0.178D-02 Coeff: -0.152D-01 0.876D-01-0.447D+00 0.137D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=1.36D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=9.90D-09 MaxDP=1.36D-07 DE=-2.73D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.147354738864 A.U. after 17 cycles Convg = 0.9902D-08 -V/T = 1.0028 KE=-5.225097952408D+01 PE=-9.484119417605D+02 EE= 4.747203930269D+02 Leave Link 502 at Wed May 5 14:21:48 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:21:48 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:21:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:21:49 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.19420223D-01 4.59040945D-01 5.45856001D-01 Cartesian Forces: Max 0.092240690 RMS 0.021621097 Leave Link 716 at Wed May 5 14:21:49 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:21:49 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.3035450123 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 14:21:49 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 1.810D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 14:21:50 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:21:50 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.885499511514 Leave Link 401 at Wed May 5 14:21:51 2010, MaxMem= 117964800 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:21:52 2010, MaxMem= 117964800 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000470 CU -0.000562 UV -0.000556 TOTAL -230.566115 ITN= 1 MaxIt= 64 E= -230.5645287646 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5661425392 DE=-1.61D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5667653545 DE=-6.23D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5669308804 DE=-1.66D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5669781908 DE=-4.73D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5670032897 DE=-2.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5670167140 DE=-1.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5670249687 DE=-8.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5670301013 DE=-5.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5670334475 DE=-3.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5670356379 DE=-2.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5670371014 DE=-1.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5670380823 DE=-9.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5670387464 DE=-6.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5670391973 DE=-4.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5670395052 DE=-3.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5670397160 DE=-2.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5670398608 DE=-1.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5670399605 DE=-9.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5670400293 DE=-6.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5670400768 DE=-4.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5670401097 DE=-3.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5670401325 DE=-2.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5670401484 DE=-1.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5670401594 DE=-1.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5670401670 DE=-7.65D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5695701708 ( 9) 0.7005666 ( 1)-0.5116340 ( 22)-0.2130899 ( 20)-0.1548487 ( 14) 0.1538812 ( 5)-0.1264109 ( 64)-0.1199607 ( 2) 0.0916556 ( 4)-0.0895906 ( 38) 0.0882603 ( 13)-0.0843204 ( 6) 0.0831602 ( 11) 0.0811928 ( 23)-0.0793673 ( 21) 0.0679878 ( 47) 0.0671982 ( 78) 0.0653234 ( 152)-0.0614712 ( 131) 0.0598224 ( 7) 0.0591961 ( 53) 0.0551591 ( 68) 0.0548580 ( 52)-0.0476928 ( 96) 0.0437037 ( 17)-0.0430902 ( 45)-0.0422977 ( 69) 0.0420298 ( 101) 0.0392600 ( 28)-0.0383739 ( 19) 0.0347910 ( 109)-0.0345601 ( 30)-0.0342285 ( 26) 0.0338223 ( 106) 0.0331891 ( 73)-0.0316651 ( 37)-0.0301256 ( 81) 0.0294718 ( 48)-0.0285424 ( 41)-0.0282052 ( 108) 0.0270789 ( 77)-0.0266338 ( 49)-0.0257372 ( 67)-0.0254072 ( 128)-0.0253500 ( 43) 0.0244799 ( 125) 0.0242667 ( 58)-0.0220900 ( 154) 0.0220086 ( 56) 0.0207666 ( 36) 0.0203899 ( ( 2) EIGENVALUE -230.5670401723 ( 1) 0.6802500 ( 9) 0.5246645 ( 14)-0.2059562 ( 5) 0.1980407 ( 13) 0.1468848 ( 22)-0.1264396 ( 20)-0.1237169 ( 4) 0.1215901 ( 11)-0.1143895 ( 64)-0.0881714 ( 47)-0.0872677 ( 52) 0.0756306 ( 38) 0.0660075 ( 30) 0.0651076 ( 17) 0.0621622 ( 23)-0.0592002 ( 69)-0.0544914 ( 101)-0.0526576 ( 2) 0.0519154 ( 28) 0.0511597 ( 6) 0.0503823 ( 7) 0.0493011 ( 41) 0.0486795 ( 78) 0.0478803 ( 152)-0.0461763 ( 131) 0.0441745 ( 21) 0.0420223 ( 73) 0.0418187 ( 37) 0.0411169 ( 68) 0.0409529 ( 53) 0.0406340 ( 67) 0.0350657 ( 96) 0.0322976 ( 59)-0.0317909 ( 125)-0.0310667 ( 32) 0.0304440 ( 57) 0.0304028 ( 58) 0.0303357 ( 49) 0.0298643 ( 88)-0.0286823 ( 65)-0.0273499 ( 80)-0.0268938 ( 19) 0.0261122 ( 24) 0.0249244 ( 106) 0.0244134 ( 29)-0.0240501 ( 109)-0.0237215 ( 45)-0.0231775 ( 55) 0.0230368 ( 26) 0.0227487 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192861D+01 2 0.478932D-02 0.152704D+01 3 -0.898386D-04 0.230334D+00 0.176348D+01 4 -0.433774D-01 -0.978831D-01 0.297165D+00 0.151243D+00 5 0.316623D-01 -0.973558D+00 0.157859D+00 0.139793D+00 0.547073D+00 6 -0.838600D-03 -0.103290D+00 -0.213348D-01 0.173399D-02 0.171865D-01 6 6 0.825534D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192420D+01 2 -0.478932D-02 0.128523D+01 3 0.898236D-04 -0.230334D+00 0.179127D+01 4 0.433773D-01 0.978831D-01 -0.297165D+00 0.140317D+00 5 -0.316623D-01 0.973558D+00 -0.157859D+00 -0.139793D+00 0.770115D+00 6 0.838581D-03 0.103290D+00 0.213348D-01 -0.173399D-02 -0.171865D-01 6 6 0.888666D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192641D+01 2 0.356195D-10 0.140614D+01 3 -0.745559D-08 -0.226036D-07 0.177737D+01 4 -0.297431D-07 -0.129940D-07 -0.157297D-07 0.145780D+00 5 0.282880D-08 -0.617475D-07 0.847328D-08 0.639568D-08 0.658594D+00 6 -0.967189D-08 0.596509D-08 0.326555D-08 0.588336D-09 -0.341944D-08 6 6 0.857100D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed May 5 14:28:29 2010, MaxMem= 117964800 cpu: 394.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:28:30 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 14:28:31 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0025300 Derivative Coupling 0.0257183900 -0.0000753608 0.0233741211 -0.0273006203 -0.0608447129 -0.0083811043 -0.0288506956 0.0366879228 0.0279382027 0.0155257048 0.0158083190 -0.0350874179 -0.0028495031 -0.0071457635 0.0063110303 0.0081172681 0.0134074480 -0.0096434540 0.0054512945 -0.0110728567 -0.0027107822 0.0006893695 0.0010300979 0.0003619883 0.0000916451 0.0012108763 0.0026300882 0.0000432534 0.0002301012 -0.0004672274 -0.0022131388 0.0049050840 0.0049423892 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0055770324 0.0058588447 -0.0092678339 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.0649744913 -0.0309149193 0.0667315151 -0.1037297358 -0.0220255365 -0.0063332162 0.0343052040 0.0706090220 -0.0731861559 0.0922827265 -0.0594200274 0.0983570218 -0.0879111401 -0.0684822450 -0.0322192686 0.0037875542 0.0890839165 -0.0449327665 0.0015543795 0.0112339928 -0.0041028868 0.0002325007 0.0043776416 -0.0038999539 0.0119517615 -0.0055670829 -0.0153601294 0.0008077919 0.0010638501 -0.0016526888 -0.0076840405 0.0083309810 0.0064968563 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0105714931 0.0017104071 0.0101016729 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0600649934 -0.0024144938 -0.0458511391 0.0742543233 0.0615688517 0.0104730189 0.0141093373 -0.0684782965 0.0043135466 -0.0512714373 0.0282685611 -0.0004434980 0.0377284768 0.0349220188 0.0012018342 -0.0079913286 -0.0469279625 0.0246757401 -0.0053308915 0.0040218912 0.0049345371 -0.0013130765 -0.0022861133 0.0011013578 -0.0047089542 0.0013032754 0.0043621470 -0.0007796082 -0.0008763824 0.0015954466 0.0096455020 0.0029702252 -0.0074037965 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0042773498 -0.0120715749 0.0010408054 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. 0.0049094978 -0.0333294132 0.0208803760 -0.0294754125 0.0395433153 0.0041398027 0.0484145413 0.0021307255 -0.0688726093 0.0410112892 -0.0311514663 0.0979135238 -0.0501826633 -0.0335602262 -0.0310174344 -0.0042037744 0.0421559540 -0.0202570264 -0.0037765120 0.0152558840 0.0008316503 -0.0010805757 0.0020915284 -0.0027985961 0.0072428074 -0.0042638075 -0.0109979824 0.0000281838 0.0001874677 -0.0000572422 0.0019614614 0.0113012062 -0.0009069402 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0148488429 -0.0103611679 0.0111424783 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.204 and it is: 1.365 rad or : 78.24 degrees. The length**2 of DerCp is:0.0112 and GrDif is:0.0786 But the length of DerCp is:0.1059 and GrDif is:0.2803 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1059) and UGrDif(L=0.2803) is 78.24 degs Angle of Force (L=0.1766) and UGrDif(L=0.2803) is 35.78 degs Angle of Force (L=0.1766) and DerCp (L=0.1059) is 112.19 degs Projected Gradient of iVec State. -0.0087403133 -0.0153445080 0.0039894659 0.0053147992 -0.0050793533 -0.0000798057 0.0011198065 -0.0044458242 0.0002687229 0.0017817051 0.0184891794 0.0073162755 -0.0015297024 -0.0003140292 -0.0062367699 0.0012533725 0.0027933046 -0.0031249413 0.0004660927 -0.0017671959 0.0006667927 -0.0005650446 0.0005079813 -0.0001787855 0.0003488725 0.0001317433 0.0004581654 -0.0004027473 -0.0002164800 0.0004665816 0.0043583853 0.0110698157 -0.0000318491 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0034052261 -0.0058246338 -0.0035138525 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00323 MAX= 0.01849 Leave Link 1003 at Wed May 5 14:29:56 2010, MaxMem= 117964800 cpu: 85.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.097913524 RMS 0.017489716 Leave Link 716 at Wed May 5 14:29:57 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:29:58 2010, MaxMem= 117964800 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.317147905 ECS= 2.197498460 EG= 0.230928969 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.745575334 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.0299971687 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:30:00 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:30:00 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:30:00 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:30:00 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.221488305667435 DIIS: error= 4.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.221488305667435 IErMin= 1 ErrMin= 4.40D-03 ErrMax= 4.40D-03 EMaxC= 1.00D-01 BMatC= 5.27D-04 BMatP= 5.27D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.64D-03 MaxDP=9.12D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.219289090162789 Delta-E= -0.002199215505 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.219289090162789 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 9.91D-05 BMatP= 5.27D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: -0.634D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.622D+00 0.162D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=7.94D-03 DE=-2.20D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.218642544249164 Delta-E= -0.000646545914 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.218642544249164 IErMin= 3 ErrMin= 3.82D-04 ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 9.91D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: 0.289D+00-0.884D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.288D+00-0.881D+00 0.159D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=4.04D-04 MaxDP=2.38D-03 DE=-6.47D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.218599572531801 Delta-E= -0.000042971717 Rises=F Damp=F DIIS: error= 8.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.218599572531801 IErMin= 4 ErrMin= 8.22D-05 ErrMax= 8.22D-05 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 4.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D+00 0.565D+00-0.115D+01 0.177D+01 Coeff: -0.180D+00 0.565D+00-0.115D+01 0.177D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=1.07D-03 DE=-4.30D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.218593923863864 Delta-E= -0.000005648668 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.218593923863864 IErMin= 5 ErrMin= 4.26D-05 ErrMax= 4.26D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D+00-0.343D+00 0.720D+00-0.135D+01 0.186D+01 Coeff: 0.109D+00-0.343D+00 0.720D+00-0.135D+01 0.186D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=6.66D-04 DE=-5.65D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.218591300739803 Delta-E= -0.000002623124 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.218591300739803 IErMin= 6 ErrMin= 3.37D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-01 0.131D+00-0.296D+00 0.743D+00-0.210D+01 0.256D+01 Coeff: -0.407D-01 0.131D+00-0.296D+00 0.743D+00-0.210D+01 0.256D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=7.88D-04 DE=-2.62D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.218588845570608 Delta-E= -0.000002455169 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.218588845570608 IErMin= 7 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 5.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-01-0.663D-01 0.148D+00-0.366D+00 0.123D+01-0.235D+01 Coeff-Com: 0.239D+01 Coeff: 0.208D-01-0.663D-01 0.148D+00-0.366D+00 0.123D+01-0.235D+01 Coeff: 0.239D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=7.74D-04 DE=-2.46D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.218587527608733 Delta-E= -0.000001317962 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.218587527608733 IErMin= 8 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 8.29D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.631D-02-0.166D-01 0.639D-01-0.276D+00 0.684D+00 Coeff-Com: -0.144D+01 0.198D+01 Coeff: -0.204D-02 0.631D-02-0.166D-01 0.639D-01-0.276D+00 0.684D+00 Coeff: -0.144D+01 0.198D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.26D-05 MaxDP=5.20D-04 DE=-1.32D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.218587164706108 Delta-E= -0.000000362903 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.218587164706108 IErMin= 9 ErrMin= 4.02D-06 ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 8.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-02-0.196D-01 0.409D-01-0.800D-01 0.185D+00-0.274D+00 Coeff-Com: 0.366D+00-0.726D+00 0.150D+01 Coeff: 0.637D-02-0.196D-01 0.409D-01-0.800D-01 0.185D+00-0.274D+00 Coeff: 0.366D+00-0.726D+00 0.150D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=1.49D-04 DE=-3.63D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.218587133225228 Delta-E= -0.000000031481 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.218587133225228 IErMin=10 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-03 0.136D-02-0.325D-02 0.986D-02-0.506D-01 0.107D+00 Coeff-Com: -0.156D+00 0.227D+00-0.564D+00 0.143D+01 Coeff: -0.445D-03 0.136D-02-0.325D-02 0.986D-02-0.506D-01 0.107D+00 Coeff: -0.156D+00 0.227D+00-0.564D+00 0.143D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.47D-06 MaxDP=3.52D-05 DE=-3.15D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.218587130959747 Delta-E= -0.000000002265 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.218587130959747 IErMin=11 ErrMin= 4.31D-07 ErrMax= 4.31D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.707D-03 0.168D-02-0.460D-02 0.219D-01-0.490D-01 Coeff-Com: 0.815D-01-0.114D+00 0.229D+00-0.698D+00 0.153D+01 Coeff: 0.225D-03-0.707D-03 0.168D-02-0.460D-02 0.219D-01-0.490D-01 Coeff: 0.815D-01-0.114D+00 0.229D+00-0.698D+00 0.153D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.69D-07 MaxDP=3.96D-06 DE=-2.27D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.218587130808061 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.218587130808061 IErMin=12 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-04 0.189D-03-0.503D-03 0.169D-02-0.936D-02 0.221D-01 Coeff-Com: -0.361D-01 0.489D-01-0.100D+00 0.309D+00-0.846D+00 0.161D+01 Coeff: -0.594D-04 0.189D-03-0.503D-03 0.169D-02-0.936D-02 0.221D-01 Coeff: -0.361D-01 0.489D-01-0.100D+00 0.309D+00-0.846D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=1.42D-06 DE=-1.52D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.218587130793296 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.218587130793296 IErMin=13 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 1.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-04-0.622D-04 0.187D-03-0.771D-03 0.464D-02-0.115D-01 Coeff-Com: 0.192D-01-0.260D-01 0.519D-01-0.157D+00 0.439D+00-0.102D+01 Coeff-Com: 0.170D+01 Coeff: 0.194D-04-0.622D-04 0.187D-03-0.771D-03 0.464D-02-0.115D-01 Coeff: 0.192D-01-0.260D-01 0.519D-01-0.157D+00 0.439D+00-0.102D+01 Coeff: 0.170D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.06D-08 MaxDP=4.76D-07 DE=-1.48D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.218587130792130 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.16D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.218587130792130 IErMin=14 ErrMin= 7.16D-09 ErrMax= 7.16D-09 EMaxC= 1.00D-01 BMatC= 7.79D-15 BMatP= 1.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.552D-04-0.133D-03 0.401D-03-0.184D-02 0.438D-02 Coeff-Com: -0.719D-02 0.958D-02-0.188D-01 0.567D-01-0.159D+00 0.391D+00 Coeff-Com: -0.844D+00 0.157D+01 Coeff: -0.175D-04 0.552D-04-0.133D-03 0.401D-03-0.184D-02 0.438D-02 Coeff: -0.719D-02 0.958D-02-0.188D-01 0.567D-01-0.159D+00 0.391D+00 Coeff: -0.844D+00 0.157D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.24D-07 DE=-1.17D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.218587130792088 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.57D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.218587130792088 IErMin=15 ErrMin= 2.57D-09 ErrMax= 2.57D-09 EMaxC= 1.00D-01 BMatC= 5.74D-16 BMatP= 7.79D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-05-0.118D-04 0.303D-04-0.107D-03 0.503D-03-0.124D-02 Coeff-Com: 0.200D-02-0.260D-02 0.501D-02-0.153D-01 0.436D-01-0.113D+00 Coeff-Com: 0.279D+00-0.736D+00 0.154D+01 Coeff: 0.370D-05-0.118D-04 0.303D-04-0.107D-03 0.503D-03-0.124D-02 Coeff: 0.200D-02-0.260D-02 0.501D-02-0.153D-01 0.436D-01-0.113D+00 Coeff: 0.279D+00-0.736D+00 0.154D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=4.09D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.73D-09 MaxDP=4.09D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.218587130792 A.U. after 16 cycles Convg = 0.5727D-08 -V/T = 1.0117 KE=-1.864060496897D+01 PE=-2.005607778876D+02 EE= 9.938997281867D+01 Leave Link 502 at Wed May 5 14:30:02 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:30:03 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:30:03 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:30:03 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.83842810D-01 2.77043651D-01 5.50963669D-01 Cartesian Forces: Max 0.104264498 RMS 0.023007603 Leave Link 716 at Wed May 5 14:30:03 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.218587130792 ONIOM: gridpoint 2 method: high system: model energy: -230.567040172331 ONIOM: gridpoint 3 method: low system: real energy: 0.147354738864 ONIOM: extrapolated energy = -230.638272564259 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=0.1070) and UGrDif(L=0.2796) is 78.96 degs Angle of Force (L=0.1584) and UGrDif(L=0.2796) is 37.52 degs Angle of Force (L=0.1584) and DerCp (L=0.1070) is 116.41 degs Conical Intersection: SCoef= 0.01809651 EDif= -0.00253000 (' Scaled Projected Gradient of iVec State. ') -0.0007297600 -0.0017853718 0.0019870771 -0.0023888911 -0.0025563420 0.0009162802 0.0025492023 0.0010237724 -0.0015469346 0.0008572066 -0.0008859448 0.0015277977 -0.0013729834 -0.0003314765 -0.0020941971 0.0006435566 0.0016675842 -0.0003104468 -0.0004444399 0.0005574849 0.0003024926 -0.0004289432 0.0004525683 -0.0011328077 0.0007466146 0.0000306437 -0.0000499290 -0.0002139663 -0.0000477343 0.0000885898 0.0002311864 0.0000432414 0.0001403190 -0.0000899513 0.0002294964 0.0000411073 -0.0001166696 -0.0002560724 -0.0002483680 0.0005100603 0.0000051956 0.0000372467 -0.0001596099 0.0000489850 -0.0001605782 0.0001588798 0.0000900697 -0.0001400056 -0.0000123704 -0.0004374625 -0.0002236889 0.0001672246 -0.0000775799 -0.0000636079 0.0000752255 -0.0000229423 -0.0000575754 -0.0003717203 -0.0000344554 -0.0001230014 -0.0000971626 -0.0000451475 -0.0001606647 0.0001746362 -0.0000833356 -0.0000385194 -0.0013155987 0.0005804039 0.0017531944 0.0000408998 0.0009626205 -0.0003678035 -0.0004820939 0.0001976307 0.0001652314 0.0010210811 -0.0007470827 0.0001063056 0.0002423389 0.0002134745 -0.0000265873 0.0004606729 -0.0002175194 0.0000428485 0.0004155836 0.0003177891 -0.0008040219 -0.0001228457 0.0006444573 0.0001826804 0.0001066040 0.0000502558 -0.0000595885 -0.0001416999 0.0003763731 0.0002028677 0.0000141949 0.0000860233 -0.0000120034 0.0000735382 -0.0000496027 0.0001262910 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 14:30:03 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000729760 0.001785372 -0.001987077 2 6 0.002388891 0.002556342 -0.000916280 3 6 -0.002549202 -0.001023772 0.001546935 4 6 -0.000857207 0.000885945 -0.001527798 5 6 0.001372983 0.000331477 0.002094197 6 6 -0.000643557 -0.001667584 0.000310447 7 1 0.000444440 -0.000557485 -0.000302493 8 1 0.000428943 -0.000452568 0.001132808 9 1 -0.000746615 -0.000030644 0.000049929 10 1 0.000213966 0.000047734 -0.000088590 11 6 -0.000231186 -0.000043241 -0.000140319 12 1 0.000089951 -0.000229496 -0.000041107 13 1 0.000116670 0.000256072 0.000248368 14 6 -0.000510060 -0.000005196 -0.000037247 15 1 0.000159610 -0.000048985 0.000160578 16 1 -0.000158880 -0.000090070 0.000140006 17 6 0.000012370 0.000437463 0.000223689 18 1 -0.000167225 0.000077580 0.000063608 19 1 -0.000075225 0.000022942 0.000057575 20 6 0.000371720 0.000034455 0.000123001 21 1 0.000097163 0.000045147 0.000160665 22 1 -0.000174636 0.000083336 0.000038519 23 6 0.001315599 -0.000580404 -0.001753194 24 1 -0.000040900 -0.000962620 0.000367804 25 1 0.000482094 -0.000197631 -0.000165231 26 6 -0.001021081 0.000747083 -0.000106306 27 1 -0.000242339 -0.000213475 0.000026587 28 1 -0.000460673 0.000217519 -0.000042849 29 6 -0.000415584 -0.000317789 0.000804022 30 1 0.000122846 -0.000644457 -0.000182680 31 1 -0.000106604 -0.000050256 0.000059589 32 6 0.000141700 -0.000376373 -0.000202868 33 1 -0.000014195 -0.000086023 0.000012003 34 1 -0.000073538 0.000049603 -0.000126291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556342 RMS 0.000756593 Leave Link 716 at Wed May 5 14:30:03 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003428677 RMS 0.000448874 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 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00473 0.00503 0.00538 0.00679 0.00865 Eigenvalues --- 0.01014 0.01211 0.01459 0.01538 0.01553 Eigenvalues --- 0.01619 0.01896 0.02087 0.02576 0.03165 Eigenvalues --- 0.03507 0.03596 0.03638 0.04042 0.04406 Eigenvalues --- 0.04436 0.04755 0.04809 0.04926 0.04972 Eigenvalues --- 0.05083 0.05177 0.05988 0.06161 0.06359 Eigenvalues --- 0.06729 0.07620 0.08016 0.08323 0.08465 Eigenvalues --- 0.08497 0.08513 0.08535 0.08553 0.09065 Eigenvalues --- 0.09335 0.09586 0.12140 0.12254 0.12332 Eigenvalues --- 0.12422 0.12656 0.12775 0.13929 0.14443 Eigenvalues --- 0.15600 0.15771 0.15921 0.17935 0.20598 Eigenvalues --- 0.21361 0.21631 0.21940 0.22427 0.22763 Eigenvalues --- 0.23782 0.25532 0.27653 0.29296 0.29424 Eigenvalues --- 0.29772 0.30266 0.30453 0.30620 0.30987 Eigenvalues --- 0.31145 0.31183 0.31202 0.31235 0.31276 Eigenvalues --- 0.31279 0.31286 0.31290 0.31304 0.31312 Eigenvalues --- 0.31315 0.31333 0.31355 0.31357 0.31414 Eigenvalues --- 0.31858 0.33577 0.34081 0.35477 0.36723 Eigenvalues --- 0.36742 0.36748 0.36864 0.40745 0.41951 Eigenvalues --- 0.53459 Angle between quadratic step and forces= 70.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01287343 RMS(Int)= 0.00010954 Iteration 2 RMS(Cart)= 0.00012121 RMS(Int)= 0.00007417 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80046 0.00052 0.00000 -0.00202 -0.00196 2.79850 R2 2.63833 -0.00163 0.00000 -0.00392 -0.00393 2.63440 R3 2.76822 0.00079 0.00000 0.00180 0.00180 2.77002 R4 2.73326 -0.00343 0.00000 -0.01145 -0.01139 2.72188 R5 2.03892 -0.00011 0.00000 0.00000 0.00000 2.03892 R6 2.78577 -0.00011 0.00000 0.00296 0.00294 2.78871 R7 2.03131 0.00077 0.00000 0.00111 0.00111 2.03242 R8 2.77557 -0.00119 0.00000 -0.00318 -0.00322 2.77235 R9 2.78245 -0.00174 0.00000 -0.00395 -0.00394 2.77851 R10 2.64671 -0.00003 0.00000 0.00086 0.00082 2.64752 R11 2.02892 0.00019 0.00000 0.00034 0.00034 2.02926 R12 2.03015 -0.00014 0.00000 -0.00025 -0.00025 2.02990 R13 2.12319 0.00016 0.00000 0.00062 0.00062 2.12381 R14 2.12590 -0.00037 0.00000 -0.00113 -0.00113 2.12477 R15 2.87995 0.00068 0.00000 0.00211 0.00211 2.88206 R16 2.12084 -0.00023 0.00000 -0.00075 -0.00075 2.12009 R17 2.12043 0.00020 0.00000 0.00057 0.00057 2.12101 R18 2.86966 -0.00004 0.00000 0.00011 0.00010 2.86976 R19 2.12007 -0.00016 0.00000 -0.00051 -0.00051 2.11956 R20 2.12049 0.00008 0.00000 0.00031 0.00031 2.12080 R21 2.86776 -0.00056 0.00000 -0.00154 -0.00154 2.86622 R22 2.12527 -0.00012 0.00000 -0.00048 -0.00048 2.12479 R23 2.12040 0.00019 0.00000 0.00064 0.00064 2.12103 R24 2.86580 -0.00098 0.00000 -0.00259 -0.00260 2.86320 R25 2.13127 -0.00094 0.00000 -0.00269 -0.00269 2.12857 R26 2.12170 0.00033 0.00000 0.00079 0.00079 2.12249 R27 2.87601 0.00184 0.00000 0.00456 0.00456 2.88057 R28 2.12168 -0.00024 0.00000 -0.00074 -0.00074 2.12094 R29 2.12129 0.00040 0.00000 0.00098 0.00098 2.12226 R30 2.86536 0.00107 0.00000 0.00299 0.00299 2.86835 R31 2.11810 0.00065 0.00000 0.00201 0.00201 2.12011 R32 2.12172 -0.00003 0.00000 -0.00010 -0.00010 2.12162 R33 2.86724 -0.00030 0.00000 -0.00094 -0.00094 2.86630 R34 2.12091 0.00003 0.00000 0.00011 0.00011 2.12103 R35 2.12077 0.00009 0.00000 0.00026 0.00026 2.12103 A1 2.00949 0.00075 0.00000 -0.00087 -0.00083 2.00866 A2 2.08917 0.00021 0.00000 0.00061 0.00056 2.08973 A3 2.16516 -0.00097 0.00000 -0.00072 -0.00072 2.16444 A4 2.11277 -0.00003 0.00000 -0.00419 -0.00458 2.10819 A5 2.06862 0.00024 0.00000 -0.00137 -0.00200 2.06661 A6 2.09795 -0.00025 0.00000 0.00051 -0.00013 2.09781 A7 1.45038 -0.00020 0.00000 -0.00490 -0.00491 1.44547 A8 2.09131 -0.00064 0.00000 -0.01039 -0.01045 2.08086 A9 2.09087 0.00063 0.00000 -0.00115 -0.00121 2.08966 A10 2.07036 0.00060 0.00000 0.00517 0.00499 2.07536 A11 2.11492 -0.00087 0.00000 -0.00310 -0.00312 2.11180 A12 2.09415 0.00029 0.00000 -0.00035 -0.00035 2.09379 A13 2.01358 -0.00001 0.00000 0.00351 0.00339 2.01697 A14 2.10764 0.00059 0.00000 0.00174 0.00177 2.10942 A15 2.15326 -0.00056 0.00000 -0.00403 -0.00399 2.14926 A16 1.97944 -0.00084 0.00000 -0.00506 -0.00513 1.97431 A17 2.14702 0.00052 0.00000 0.00286 0.00288 2.14990 A18 2.15240 0.00031 0.00000 0.00149 0.00151 2.15391 A19 1.91984 -0.00008 0.00000 0.00124 0.00123 1.92106 A20 1.90831 -0.00022 0.00000 -0.00156 -0.00155 1.90676 A21 1.97298 0.00048 0.00000 0.00175 0.00176 1.97474 A22 1.86942 0.00002 0.00000 -0.00105 -0.00105 1.86837 A23 1.89674 0.00001 0.00000 0.00088 0.00088 1.89762 A24 1.89353 -0.00023 0.00000 -0.00144 -0.00144 1.89209 A25 1.90176 -0.00007 0.00000 0.00001 0.00003 1.90178 A26 1.88447 0.00020 0.00000 0.00137 0.00137 1.88584 A27 1.98664 -0.00005 0.00000 -0.00020 -0.00022 1.98642 A28 1.87013 -0.00002 0.00000 0.00001 0.00000 1.87014 A29 1.91260 0.00002 0.00000 -0.00063 -0.00064 1.91196 A30 1.90458 -0.00007 0.00000 -0.00052 -0.00050 1.90408 A31 1.91443 0.00007 0.00000 -0.00103 -0.00103 1.91340 A32 1.90900 0.00014 0.00000 0.00134 0.00137 1.91036 A33 1.95807 -0.00024 0.00000 0.00018 0.00014 1.95820 A34 1.86469 -0.00005 0.00000 0.00015 0.00015 1.86484 A35 1.91440 -0.00005 0.00000 -0.00122 -0.00120 1.91320 A36 1.90085 0.00013 0.00000 0.00060 0.00060 1.90145 A37 1.90368 0.00022 0.00000 0.00079 0.00078 1.90445 A38 1.89683 0.00020 0.00000 0.00117 0.00117 1.89800 A39 1.97763 -0.00059 0.00000 -0.00312 -0.00310 1.97453 A40 1.87050 -0.00005 0.00000 0.00117 0.00117 1.87168 A41 1.91055 0.00000 0.00000 -0.00140 -0.00142 1.90913 A42 1.90161 0.00025 0.00000 0.00164 0.00165 1.90325 A43 1.92697 -0.00013 0.00000 0.00039 0.00040 1.92737 A44 1.93180 -0.00019 0.00000 -0.00259 -0.00258 1.92921 A45 1.94212 -0.00032 0.00000 -0.00488 -0.00489 1.93723 A46 1.86694 -0.00013 0.00000 -0.00014 -0.00015 1.86679 A47 1.88580 0.00036 0.00000 0.00446 0.00446 1.89026 A48 1.90810 0.00044 0.00000 0.00315 0.00314 1.91124 A49 1.88602 -0.00002 0.00000 0.00105 0.00106 1.88708 A50 1.89694 0.00030 0.00000 0.00273 0.00272 1.89966 A51 1.97751 -0.00002 0.00000 -0.00129 -0.00129 1.97622 A52 1.87089 -0.00011 0.00000 -0.00166 -0.00166 1.86923 A53 1.90627 -0.00001 0.00000 -0.00007 -0.00007 1.90620 A54 1.92290 -0.00014 0.00000 -0.00077 -0.00076 1.92214 A55 1.92008 0.00002 0.00000 0.00089 0.00089 1.92098 A56 1.90205 0.00011 0.00000 -0.00034 -0.00033 1.90171 A57 1.97523 -0.00010 0.00000 -0.00042 -0.00045 1.97478 A58 1.86323 0.00005 0.00000 0.00128 0.00127 1.86450 A59 1.90068 0.00008 0.00000 0.00018 0.00018 1.90086 A60 1.89915 -0.00016 0.00000 -0.00150 -0.00149 1.89766 A61 1.98303 -0.00032 0.00000 -0.00124 -0.00129 1.98173 A62 1.90736 0.00003 0.00000 -0.00115 -0.00113 1.90623 A63 1.90199 0.00007 0.00000 0.00047 0.00049 1.90248 A64 1.89772 0.00014 0.00000 0.00076 0.00078 1.89850 A65 1.89981 0.00009 0.00000 0.00013 0.00015 1.89995 A66 1.87069 0.00000 0.00000 0.00117 0.00116 1.87184 D1 -0.68758 -0.00046 0.00000 -0.02674 -0.02672 -0.71430 D2 2.54799 0.00005 0.00000 0.03473 0.03467 2.58266 D3 2.65571 -0.00029 0.00000 -0.02162 -0.02159 2.63413 D4 -0.39190 0.00022 0.00000 0.03984 0.03980 -0.35210 D5 -0.14606 -0.00014 0.00000 0.00156 0.00159 -0.14447 D6 3.09249 -0.00006 0.00000 0.00943 0.00945 3.10193 D7 2.78392 -0.00016 0.00000 -0.00364 -0.00362 2.78030 D8 -0.26072 -0.00008 0.00000 0.00424 0.00424 -0.25648 D9 -0.39534 -0.00010 0.00000 -0.00449 -0.00449 -0.39983 D10 -2.44361 0.00005 0.00000 -0.00301 -0.00301 -2.44662 D11 1.72829 0.00018 0.00000 -0.00124 -0.00124 1.72705 D12 2.96695 -0.00014 0.00000 0.00111 0.00112 2.96806 D13 0.91868 0.00002 0.00000 0.00258 0.00259 0.92127 D14 -1.19260 0.00015 0.00000 0.00435 0.00436 -1.18824 D15 1.24404 -0.00027 0.00000 0.01818 0.01813 1.26217 D16 -2.93593 0.00022 0.00000 0.01187 0.01189 -2.92404 D17 -1.99310 -0.00076 0.00000 -0.04442 -0.04445 -2.03756 D18 0.11011 -0.00027 0.00000 -0.05072 -0.05069 0.05942 D19 -1.28811 0.00000 0.00000 0.00939 0.00934 -1.27877 D20 1.94652 -0.00031 0.00000 -0.01181 -0.01188 1.93464 D21 2.89143 0.00075 0.00000 0.02467 0.02466 2.91609 D22 -0.15712 0.00043 0.00000 0.00347 0.00344 -0.15368 D23 0.78956 -0.00064 0.00000 -0.02903 -0.02913 0.76043 D24 -2.48879 -0.00052 0.00000 -0.01991 -0.01995 -2.50874 D25 -2.44394 -0.00039 0.00000 -0.00825 -0.00829 -2.45223 D26 0.56090 -0.00027 0.00000 0.00087 0.00089 0.56179 D27 1.93331 -0.00001 0.00000 0.01347 0.01345 1.94675 D28 -0.13051 0.00035 0.00000 0.01501 0.01499 -0.11552 D29 -2.25594 0.00015 0.00000 0.01614 0.01611 -2.23983 D30 -1.11399 -0.00034 0.00000 -0.00830 -0.00827 -1.12227 D31 3.10537 0.00002 0.00000 -0.00676 -0.00673 3.09865 D32 0.97995 -0.00018 0.00000 -0.00563 -0.00561 0.97434 D33 0.09177 0.00022 0.00000 0.01962 0.01963 0.11139 D34 3.13607 0.00015 0.00000 0.01181 0.01183 -3.13529 D35 -2.90908 -0.00001 0.00000 0.00971 0.00969 -2.89939 D36 0.13522 -0.00007 0.00000 0.00189 0.00189 0.13712 D37 1.20803 -0.00018 0.00000 -0.00884 -0.00883 1.19921 D38 -3.04958 -0.00013 0.00000 -0.00808 -0.00807 -3.05764 D39 -0.93222 -0.00011 0.00000 -0.00789 -0.00787 -0.94008 D40 -2.93856 0.00004 0.00000 -0.00544 -0.00544 -2.94401 D41 -0.91299 0.00009 0.00000 -0.00469 -0.00468 -0.91767 D42 1.20437 0.00011 0.00000 -0.00450 -0.00448 1.19989 D43 -0.91161 -0.00006 0.00000 -0.00699 -0.00699 -0.91860 D44 1.11396 -0.00001 0.00000 -0.00623 -0.00623 1.10773 D45 -3.05186 0.00001 0.00000 -0.00604 -0.00603 -3.05789 D46 -0.41611 -0.00010 0.00000 -0.00922 -0.00921 -0.42531 D47 -2.45590 -0.00016 0.00000 -0.00959 -0.00959 -2.46549 D48 1.71608 -0.00027 0.00000 -0.01138 -0.01138 1.70471 D49 -2.55039 0.00002 0.00000 -0.00862 -0.00861 -2.55901 D50 1.69299 -0.00004 0.00000 -0.00899 -0.00899 1.68401 D51 -0.41820 -0.00015 0.00000 -0.01079 -0.01078 -0.42898 D52 1.69002 0.00008 0.00000 -0.00797 -0.00796 1.68206 D53 -0.34977 0.00001 0.00000 -0.00834 -0.00834 -0.35811 D54 -2.46097 -0.00009 0.00000 -0.01013 -0.01013 -2.47110 D55 -0.75681 0.00000 0.00000 0.01297 0.01298 -0.74383 D56 1.27701 0.00018 0.00000 0.01545 0.01546 1.29247 D57 -2.88967 0.00025 0.00000 0.01633 0.01635 -2.87332 D58 1.37539 -0.00010 0.00000 0.01092 0.01092 1.38631 D59 -2.87397 0.00008 0.00000 0.01340 0.01340 -2.86058 D60 -0.75746 0.00014 0.00000 0.01427 0.01428 -0.74319 D61 -2.87270 -0.00011 0.00000 0.01075 0.01076 -2.86194 D62 -0.83888 0.00007 0.00000 0.01323 0.01324 -0.82564 D63 1.27763 0.00013 0.00000 0.01411 0.01412 1.29175 D64 1.44735 -0.00003 0.00000 0.00465 0.00466 1.45201 D65 -0.67537 -0.00002 0.00000 0.00535 0.00536 -0.67001 D66 -2.71435 -0.00007 0.00000 0.00433 0.00433 -2.71002 D67 -0.68167 0.00009 0.00000 0.00680 0.00681 -0.67487 D68 -2.80439 0.00010 0.00000 0.00751 0.00751 -2.79688 D69 1.43982 0.00004 0.00000 0.00648 0.00648 1.44629 D70 -2.72202 0.00001 0.00000 0.00525 0.00526 -2.71676 D71 1.43845 0.00002 0.00000 0.00595 0.00596 1.44441 D72 -0.60053 -0.00003 0.00000 0.00493 0.00493 -0.59560 D73 -2.87011 -0.00010 0.00000 -0.01270 -0.01270 -2.88281 D74 -0.84536 -0.00008 0.00000 -0.01265 -0.01265 -0.85801 D75 1.29836 -0.00006 0.00000 -0.01252 -0.01252 1.28583 D76 -0.75195 -0.00022 0.00000 -0.01232 -0.01232 -0.76428 D77 1.27279 -0.00021 0.00000 -0.01227 -0.01228 1.26052 D78 -2.86667 -0.00018 0.00000 -0.01214 -0.01215 -2.87882 D79 1.27393 0.00006 0.00000 -0.00835 -0.00834 1.26559 D80 -2.98450 0.00007 0.00000 -0.00830 -0.00829 -2.99279 D81 -0.84079 0.00010 0.00000 -0.00817 -0.00816 -0.84895 D82 -0.36784 -0.00023 0.00000 -0.00968 -0.00968 -0.37752 D83 1.66940 -0.00010 0.00000 -0.00784 -0.00783 1.66156 D84 -2.49830 -0.00029 0.00000 -0.01027 -0.01026 -2.50856 D85 -2.47112 -0.00018 0.00000 -0.01012 -0.01013 -2.48125 D86 -0.43388 -0.00005 0.00000 -0.00828 -0.00828 -0.44216 D87 1.68161 -0.00024 0.00000 -0.01071 -0.01070 1.67090 D88 1.76145 0.00003 0.00000 -0.00762 -0.00763 1.75382 D89 -2.48450 0.00017 0.00000 -0.00578 -0.00578 -2.49028 D90 -0.36901 -0.00002 0.00000 -0.00821 -0.00820 -0.37721 D91 1.28376 0.00006 0.00000 0.01465 0.01464 1.29840 D92 -2.87135 -0.00002 0.00000 0.01290 0.01289 -2.85846 D93 -0.83895 0.00011 0.00000 0.01478 0.01478 -0.82417 D94 -0.85751 0.00004 0.00000 0.01367 0.01367 -0.84384 D95 1.27056 -0.00004 0.00000 0.01192 0.01192 1.28248 D96 -2.98022 0.00009 0.00000 0.01380 0.01380 -2.96641 D97 -2.88230 0.00002 0.00000 0.01287 0.01287 -2.86943 D98 -0.75423 -0.00006 0.00000 0.01112 0.01112 -0.74311 D99 1.27818 0.00008 0.00000 0.01300 0.01301 1.29118 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.061897 0.001800 NO RMS Displacement 0.012883 0.001200 NO Predicted change in Energy=-1.517491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 14:30:05 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010439 -3.032790 -0.215637 2 6 0 1.273036 -2.598791 0.382202 3 6 0 2.324813 -2.059471 -0.440917 4 6 0 1.417524 -0.898063 -0.516486 5 6 0 0.204270 -0.997978 -1.335213 6 6 0 -0.511293 -2.196140 -1.211923 7 1 0 1.459621 -2.828359 1.419806 8 1 0 3.309240 -1.941011 -0.024269 9 1 0 -0.158123 -0.151973 -1.888454 10 1 0 -1.413286 -2.405098 -1.756530 11 6 0 -0.782163 -4.105355 0.418960 12 1 0 -0.107258 -4.743870 1.051328 13 1 0 -1.215362 -4.771124 -0.376856 14 6 0 -1.923595 -3.588781 1.288598 15 1 0 -2.705359 -3.128548 0.628522 16 1 0 -2.397670 -4.468822 1.799027 17 6 0 -1.487451 -2.581454 2.338001 18 1 0 -0.401325 -2.730521 2.574958 19 1 0 -2.055604 -2.762408 3.288774 20 6 0 -1.719361 -1.150934 1.890431 21 1 0 -1.408503 -1.046606 0.814913 22 1 0 -2.818727 -0.930610 1.941805 23 6 0 1.758509 0.373105 0.139039 24 1 0 1.970326 1.167906 -0.630497 25 1 0 2.688931 0.260086 0.757957 26 6 0 0.614490 0.855698 1.023300 27 1 0 0.800267 1.932988 1.277492 28 1 0 -0.340952 0.815393 0.434443 29 6 0 0.471541 0.057140 2.306181 30 1 0 0.953631 -0.949107 2.188931 31 1 0 1.021572 0.587170 3.128996 32 6 0 -0.971780 -0.135720 2.730739 33 1 0 -0.992130 -0.458857 3.805425 34 1 0 -1.502844 0.851218 2.669844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480903 0.000000 3 C 2.539981 1.440357 0.000000 4 C 2.585855 1.928987 1.475722 0.000000 5 C 2.332383 2.579608 2.534411 1.467066 0.000000 6 C 1.394067 2.426353 2.942214 2.426720 1.401008 7 H 2.208516 1.078952 2.191354 2.734417 3.537842 8 H 3.499839 2.178078 1.075512 2.215539 3.499818 9 H 3.334551 3.631943 3.449476 2.218470 1.073838 10 H 2.176310 3.439188 3.977899 3.438363 2.184944 11 C 1.465834 2.548515 3.818158 4.000050 3.702157 12 H 2.131284 2.637102 3.917622 4.424165 4.452453 13 H 2.121235 3.389295 4.459821 4.685316 4.143723 14 C 2.496401 3.466999 4.835182 4.654177 4.257282 15 H 2.825662 4.021062 5.252548 4.825377 4.106278 16 H 3.438013 4.356431 5.755360 5.715559 5.351664 17 C 2.984349 3.383156 4.746390 4.406902 4.343019 18 H 2.834004 2.762068 4.120393 4.027796 4.319478 19 H 4.066535 4.422079 5.795928 5.478905 5.440726 20 C 3.301108 3.650409 4.755625 3.961974 3.758794 21 H 2.638473 3.128445 4.067021 3.127478 2.688205 22 H 4.118275 4.685905 5.779939 4.897966 4.458911 23 C 3.854230 3.021089 2.564074 1.470324 2.543412 24 H 4.662766 3.962295 3.252317 2.141686 2.882123 25 H 4.367782 3.212341 2.636329 2.140559 3.483910 26 C 4.128660 3.574658 3.683388 2.468092 3.027701 27 H 5.248392 4.643498 4.606181 3.407963 3.971397 28 H 3.916676 3.776816 4.017139 2.632952 2.591768 29 C 4.017404 3.376101 3.932075 3.126459 3.800586 30 H 3.324622 2.467336 3.166883 2.745374 3.603265 31 H 5.035447 4.214079 4.631137 3.956290 4.807269 32 C 4.242443 4.076953 4.962636 4.102976 4.319554 33 H 4.874196 4.629120 5.620988 4.967720 5.305486 34 H 5.063476 4.984112 5.727120 4.662749 4.730142 6 7 8 9 10 6 C 0.000000 7 H 3.348163 0.000000 8 H 4.009001 2.508750 0.000000 9 H 2.181981 4.552441 4.324171 0.000000 10 H 1.074175 4.303702 5.051570 2.582519 0.000000 11 C 2.525520 2.767310 4.649776 4.619828 2.832304 12 H 3.431688 2.502013 4.548119 5.452561 3.880674 13 H 2.797069 3.762694 5.348447 4.973856 2.746044 14 C 3.191654 3.470102 5.641040 5.002219 3.306709 15 H 3.011735 4.250094 6.165370 4.656563 2.807367 16 H 4.217739 4.208756 6.502543 6.103136 4.227287 17 C 3.701799 3.096657 5.385048 5.052961 4.098998 18 H 3.825981 2.192503 4.598652 5.160437 4.460017 19 H 4.791851 3.981734 6.358656 6.100696 5.098562 20 C 3.489483 3.625075 5.438486 4.208962 3.868712 21 H 2.496895 3.430259 4.874556 3.109986 2.908237 22 H 4.107532 4.709373 6.514471 4.728210 4.222210 23 C 3.684850 3.461079 2.790443 2.838999 4.622972 24 H 4.220580 4.520475 3.438833 2.802647 5.048082 25 H 4.489422 3.389356 2.416918 3.908837 5.500367 26 C 3.946812 3.800491 4.022519 3.176577 4.740476 27 H 4.996706 4.808890 4.795560 3.910087 5.737951 28 H 3.436404 4.182096 4.596965 2.522910 4.040028 29 C 4.291887 3.176171 4.180448 4.246784 5.110852 30 H 3.907288 2.092646 3.380979 4.300754 4.825853 31 H 5.379597 3.844354 4.644158 5.206997 6.224995 32 C 4.472356 3.857533 5.401507 4.690336 5.047830 33 H 5.331336 4.161346 5.946858 5.762812 5.907670 34 H 5.033655 4.886520 6.181500 4.857236 5.495853 11 12 13 14 15 11 C 0.000000 12 H 1.123872 0.000000 13 H 1.124382 1.807857 0.000000 14 C 1.525119 2.165551 2.161774 0.000000 15 H 2.167199 3.088391 2.434940 1.121904 0.000000 16 H 2.155587 2.425014 2.494736 1.122389 1.805848 17 C 2.549985 2.869931 3.498448 1.518610 2.169085 18 H 2.585253 2.541948 3.679664 2.169940 3.042303 19 H 3.414820 3.567690 4.263543 2.168185 2.762821 20 C 3.431060 4.026433 4.301207 2.519328 2.544713 21 H 3.147225 3.926690 3.915310 2.636731 2.459890 22 H 4.067635 4.762978 4.764086 2.879897 2.562907 23 C 5.156547 5.522390 5.964323 5.529549 5.694496 24 H 6.040268 6.487988 6.744258 6.439846 6.473536 25 H 5.587530 5.739714 6.468723 6.030817 6.371653 26 C 5.189211 5.645960 6.080290 5.125002 5.201102 27 H 6.301011 6.742046 7.193382 6.157067 6.191100 28 H 4.940513 5.598265 5.712441 4.757214 4.602473 29 C 4.739171 4.995935 5.775506 4.479385 4.801650 30 H 4.013437 4.101201 5.088773 4.007107 4.535752 31 H 5.711177 5.831891 6.782786 5.431357 5.826572 32 C 4.597639 4.980248 5.586006 3.861264 4.047423 33 H 4.980881 5.170047 6.011403 4.122920 4.489445 34 H 5.491218 5.989346 6.401231 4.668882 4.631584 16 17 18 19 20 16 H 0.000000 17 C 2.163596 0.000000 18 H 2.758469 1.121624 0.000000 19 H 2.290896 1.122280 1.801996 0.000000 20 C 3.387748 1.516736 2.168154 2.159923 0.000000 21 H 3.695740 2.163744 2.635856 3.079400 1.124391 22 H 3.566036 2.157441 3.079674 2.398367 1.122403 23 C 6.593454 4.909288 4.497898 5.856597 4.181585 24 H 7.533570 5.901348 5.576505 6.856834 5.034470 25 H 7.022813 5.292736 4.668502 6.168559 4.765135 26 C 6.166471 4.237996 4.037387 5.035123 3.197710 27 H 7.175093 5.170930 4.987540 5.852178 4.029242 28 H 5.832247 4.059133 4.142337 4.887525 2.808266 29 C 5.382741 3.286463 2.933461 3.911752 2.536206 30 H 4.875616 2.940351 2.271202 3.681469 2.697169 31 H 6.246845 4.118379 3.652214 4.551287 3.473868 32 C 4.655859 2.530173 2.661331 2.895785 1.515142 33 H 4.699042 2.627564 2.650200 2.589257 2.162183 34 H 5.464600 3.448709 3.748493 3.707682 2.159392 21 22 23 24 25 21 H 0.000000 22 H 1.808886 0.000000 23 C 3.535866 5.089276 0.000000 24 H 4.290660 5.827138 1.126393 0.000000 25 H 4.301122 5.757912 1.123173 1.807854 0.000000 26 C 2.784724 3.977628 1.524333 2.161205 2.174503 27 H 3.737729 4.662469 2.155815 2.365335 2.575960 28 H 2.179785 3.385267 2.165784 2.569118 3.097292 29 C 2.641345 3.454603 2.540202 3.479114 2.712011 30 H 2.734430 3.780489 2.568682 3.669412 2.553644 31 H 3.732220 4.296623 3.086866 3.920609 2.917001 32 C 2.165832 2.159973 3.798722 4.653315 4.177240 33 H 3.076032 2.651809 4.658386 5.576729 4.832613 34 H 2.655448 2.331631 4.155718 4.801609 4.644968 26 27 28 29 30 26 C 0.000000 27 H 1.122355 0.000000 28 H 1.123053 1.806136 0.000000 29 C 1.517865 2.164502 2.176809 0.000000 30 H 2.175093 3.026667 2.804930 1.121914 0.000000 31 H 2.161430 2.299624 3.028064 1.122715 1.802356 32 C 2.532688 3.087333 2.564281 1.516779 2.159251 33 H 3.471239 3.914595 3.662139 2.157850 2.576701 34 H 2.682207 2.900550 2.519582 2.158937 3.083296 31 32 33 34 31 H 0.000000 32 C 2.157458 0.000000 33 H 2.367852 1.122399 0.000000 34 H 2.579383 1.122400 1.807392 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8929611 0.7495614 0.5036209 Leave Link 202 at Wed May 5 14:30:05 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:30:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 444.233994879 ECS= 5.600669517 EG= 0.628107512 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.462771908 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 526.4708011511 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:30:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:30:06 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:30:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:30:06 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.149069114077634 DIIS: error= 2.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.149069114077634 IErMin= 1 ErrMin= 2.18D-03 ErrMax= 2.18D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.67D-04 MaxDP=3.88D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.148287075693020 Delta-E= -0.000782038385 Rises=F Damp=F DIIS: error= 7.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.148287075693020 IErMin= 2 ErrMin= 7.68D-04 ErrMax= 7.68D-04 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03 Coeff-Com: -0.517D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.513D+00 0.151D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=3.22D-03 DE=-7.82D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.148101966424861 Delta-E= -0.000185109268 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.148101966424861 IErMin= 3 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 3.34D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.209D+00-0.739D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.208D+00-0.737D+00 0.153D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.55D-03 DE=-1.85D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.148082566319886 Delta-E= -0.000019400105 Rises=F Damp=F DIIS: error= 9.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.148082566319886 IErMin= 4 ErrMin= 9.26D-05 ErrMax= 9.26D-05 EMaxC= 1.00D-01 BMatC= 3.93D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D+00 0.549D+00-0.129D+01 0.190D+01 Coeff: -0.151D+00 0.549D+00-0.129D+01 0.190D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=8.09D-05 MaxDP=1.13D-03 DE=-1.94D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.148073567590586 Delta-E= -0.000008998729 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.148073567590586 IErMin= 5 ErrMin= 6.76D-05 ErrMax= 6.76D-05 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 3.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.318D-01 0.258D-01-0.780D+00 0.173D+01 Coeff: -0.115D-01 0.318D-01 0.258D-01-0.780D+00 0.173D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=1.07D-03 DE=-9.00D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.148066947624443 Delta-E= -0.000006619966 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.148066947624443 IErMin= 6 ErrMin= 5.07D-05 ErrMax= 5.07D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-01 0.802D-01-0.143D+00 0.223D+00-0.105D+01 0.191D+01 Coeff: -0.237D-01 0.802D-01-0.143D+00 0.223D+00-0.105D+01 0.191D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=8.20D-05 MaxDP=1.08D-03 DE=-6.62D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.148062046445716 Delta-E= -0.000004901179 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.148062046445716 IErMin= 7 ErrMin= 3.37D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 8.88D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.637D-01-0.125D+00 0.242D+00-0.500D+00-0.156D+00 Coeff-Com: 0.149D+01 Coeff: -0.184D-01 0.637D-01-0.125D+00 0.242D+00-0.500D+00-0.156D+00 Coeff: 0.149D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=6.77D-05 MaxDP=8.89D-04 DE=-4.90D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.148059424271992 Delta-E= -0.000002622174 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.148059424271992 IErMin= 8 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 4.40D-08 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.640D-01-0.136D+00 0.204D+00-0.114D+00-0.352D+00 Coeff-Com: 0.529D-03 0.135D+01 Coeff: -0.183D-01 0.640D-01-0.136D+00 0.204D+00-0.114D+00-0.352D+00 Coeff: 0.529D-03 0.135D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.26D-05 MaxDP=6.88D-04 DE=-2.62D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.148058304879328 Delta-E= -0.000001119393 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.148058304879328 IErMin= 9 ErrMin= 9.08D-06 ErrMax= 9.08D-06 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 4.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.508D-01-0.114D+00 0.145D+00-0.497D-01 0.504D-01 Coeff-Com: -0.420D+00 0.144D+00 0.121D+01 Coeff: -0.141D-01 0.508D-01-0.114D+00 0.145D+00-0.497D-01 0.504D-01 Coeff: -0.420D+00 0.144D+00 0.121D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=3.60D-04 DE=-1.12D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.148058015602715 Delta-E= -0.000000289277 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.148058015602715 IErMin=10 ErrMin= 4.26D-06 ErrMax= 4.26D-06 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.137D-01-0.275D-01 0.241D-01 0.810D-02-0.565D-02 Coeff-Com: 0.372D-01-0.264D+00-0.279D-01 0.125D+01 Coeff: -0.397D-02 0.137D-01-0.275D-01 0.241D-01 0.810D-02-0.565D-02 Coeff: 0.372D-01-0.264D+00-0.279D-01 0.125D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.74D-04 DE=-2.89D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.148057965975909 Delta-E= -0.000000049627 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.148057965975909 IErMin=11 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 4.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.463D-02-0.919D-02 0.764D-02 0.800D-02 0.587D-02 Coeff-Com: -0.205D-01 0.243D-01-0.126D+00-0.386D-01 0.114D+01 Coeff: -0.137D-02 0.463D-02-0.919D-02 0.764D-02 0.800D-02 0.587D-02 Coeff: -0.205D-01 0.243D-01-0.126D+00-0.386D-01 0.114D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=2.80D-05 DE=-4.96D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.148057962114081 Delta-E= -0.000000003862 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.148057962114081 IErMin=12 ErrMin= 4.93D-07 ErrMax= 4.93D-07 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 8.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.553D-03-0.102D-02-0.105D-02-0.322D-03 0.180D-02 Coeff-Com: 0.468D-02-0.545D-02 0.311D-01-0.291D-01-0.285D+00 0.128D+01 Coeff: -0.156D-03 0.553D-03-0.102D-02-0.105D-02-0.322D-03 0.180D-02 Coeff: 0.468D-02-0.545D-02 0.311D-01-0.291D-01-0.285D+00 0.128D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=4.62D-06 DE=-3.86D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.148057961736981 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.148057961736981 IErMin=13 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 6.42D-12 BMatP= 6.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-04-0.602D-04 0.200D-03 0.230D-03 0.682D-03-0.104D-02 Coeff-Com: -0.146D-02 0.370D-02-0.136D-01 0.686D-02 0.111D+00-0.642D+00 Coeff-Com: 0.153D+01 Coeff: 0.100D-04-0.602D-04 0.200D-03 0.230D-03 0.682D-03-0.104D-02 Coeff: -0.146D-02 0.370D-02-0.136D-01 0.686D-02 0.111D+00-0.642D+00 Coeff: 0.153D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=2.32D-06 DE=-3.77D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.148057961680934 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 7.97D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.148057961680934 IErMin=14 ErrMin= 7.97D-08 ErrMax= 7.97D-08 EMaxC= 1.00D-01 BMatC= 6.68D-13 BMatP= 6.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.999D-04-0.239D-03 0.277D-03-0.579D-03 0.409D-03 Coeff-Com: 0.410D-03-0.167D-02 0.516D-02-0.290D-02-0.417D-01 0.254D+00 Coeff-Com: -0.840D+00 0.163D+01 Coeff: -0.265D-04 0.999D-04-0.239D-03 0.277D-03-0.579D-03 0.409D-03 Coeff: 0.410D-03-0.167D-02 0.516D-02-0.290D-02-0.417D-01 0.254D+00 Coeff: -0.840D+00 0.163D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=1.48D-06 DE=-5.60D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.148057961673089 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.148057961673089 IErMin=15 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 6.11D-14 BMatP= 6.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-06-0.341D-05 0.613D-05 0.329D-04 0.158D-03-0.262D-03 Coeff-Com: -0.794D-04 0.442D-03-0.133D-02 0.684D-03 0.107D-01-0.646D-01 Coeff-Com: 0.239D+00-0.676D+00 0.149D+01 Coeff: 0.523D-06-0.341D-05 0.613D-05 0.329D-04 0.158D-03-0.262D-03 Coeff: -0.794D-04 0.442D-03-0.133D-02 0.684D-03 0.107D-01-0.646D-01 Coeff: 0.239D+00-0.676D+00 0.149D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=4.58D-07 DE=-7.84D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.148057961672407 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.59D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.148057961672407 IErMin=16 ErrMin= 8.59D-09 ErrMax= 8.59D-09 EMaxC= 1.00D-01 BMatC= 7.44D-15 BMatP= 6.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.23D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.300D-06-0.119D-05-0.665D-05 0.253D-05 0.217D-04-0.152D-04 Coeff-Com: -0.577D-04 0.140D-03 0.192D-06-0.787D-03 0.443D-02-0.176D-01 Coeff-Com: 0.843D-01-0.501D+00 0.143D+01 Coeff: 0.300D-06-0.119D-05-0.665D-05 0.253D-05 0.217D-04-0.152D-04 Coeff: -0.577D-04 0.140D-03 0.192D-06-0.787D-03 0.443D-02-0.176D-01 Coeff: 0.843D-01-0.501D+00 0.143D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.40D-09 MaxDP=1.47D-07 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=9.40D-09 MaxDP=1.47D-07 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.148057961672 A.U. after 17 cycles Convg = 0.9404D-08 -V/T = 1.0028 KE=-5.226451311449D+01 PE=-9.491475594710D+02 EE= 4.750893293960D+02 Leave Link 502 at Wed May 5 14:30:06 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:30:07 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:30:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:30:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.20917816D-01 4.32797191D-01 5.47253180D-01 Cartesian Forces: Max 0.092466392 RMS 0.021461461 Leave Link 716 at Wed May 5 14:30:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:30:07 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5394203809 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 14:30:08 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 1.806D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 14:30:08 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:30:08 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.886645146400 Leave Link 401 at Wed May 5 14:30:09 2010, MaxMem= 117964800 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:30:11 2010, MaxMem= 117964800 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 -0.000097 UV -0.000094 TOTAL -230.567384 ITN= 1 MaxIt= 64 E= -230.5671443734 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5674303433 DE=-2.86D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5674529990 DE=-2.27D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5674443508 DE= 8.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5674375877 DE= 6.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5674322514 DE= 5.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5674290221 DE= 3.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5674270344 DE= 1.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5674258953 DE= 1.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5674252380 DE= 6.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5674248738 DE= 3.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5674246726 DE= 2.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5674245655 DE= 1.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5674245096 DE= 5.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5674244821 DE= 2.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5674244694 DE= 1.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5674244645 DE= 4.89D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5690183017 ( 9) 0.7665378 ( 1) 0.4151086 ( 22)-0.2024238 ( 20)-0.1767712 ( 64)-0.1305240 ( 5) 0.1253083 ( 14)-0.1225011 ( 38) 0.0987634 ( 13) 0.0890553 ( 2) 0.0875322 ( 23)-0.0843166 ( 6) 0.0793703 ( 78) 0.0707259 ( 11)-0.0696245 ( 4) 0.0693406 ( 7) 0.0686203 ( 21) 0.0680691 ( 152)-0.0665722 ( 131) 0.0648059 ( 68) 0.0596696 ( 53) 0.0591993 ( 47)-0.0514339 ( 96) 0.0481300 ( 52) 0.0463099 ( 30) 0.0422036 ( 45)-0.0397216 ( 19) 0.0386657 ( 109)-0.0358344 ( 17) 0.0356333 ( 106) 0.0351264 ( 26) 0.0351217 ( 69)-0.0324373 ( 81) 0.0323358 ( 101)-0.0319633 ( 28) 0.0310462 ( 41) 0.0306237 ( 128)-0.0290558 ( 43) 0.0287656 ( 77)-0.0262896 ( 48)-0.0262704 ( 73) 0.0258492 ( 37) 0.0234662 ( 108) 0.0232610 ( 154) 0.0231865 ( 166) 0.0223794 ( 56) 0.0218416 ( 105) 0.0213188 ( 67) 0.0211493 ( 46)-0.0211452 ( 32) 0.0194086 ( ( 2) EIGENVALUE -230.5674244634 ( 1) 0.7457600 ( 9)-0.4260977 ( 14)-0.2240940 ( 5) 0.1971655 ( 22) 0.1412981 ( 13) 0.1391615 ( 4) 0.1328188 ( 11)-0.1198312 ( 47)-0.0963586 ( 20) 0.0856920 ( 52) 0.0766353 ( 64) 0.0705654 ( 17) 0.0662033 ( 69)-0.0613166 ( 30) 0.0605343 ( 101)-0.0566097 ( 28) 0.0561680 ( 2)-0.0556513 ( 6)-0.0533368 ( 38)-0.0521556 ( 23) 0.0473547 ( 41) 0.0468498 ( 73) 0.0459319 ( 37) 0.0440914 ( 21)-0.0419295 ( 78)-0.0389253 ( 131)-0.0367501 ( 152) 0.0367046 ( 67) 0.0365957 ( 49) 0.0357901 ( 125)-0.0344633 ( 53)-0.0338698 ( 68)-0.0335847 ( 59)-0.0318723 ( 58) 0.0318712 ( 7)-0.0298390 ( 57) 0.0296274 ( 45) 0.0291812 ( 88)-0.0286082 ( 32) 0.0283469 ( 80)-0.0282832 ( 24) 0.0279628 ( 96)-0.0272472 ( 91)-0.0270631 ( 29)-0.0270623 ( 65)-0.0248929 ( 55) 0.0236511 ( 63) 0.0219464 ( 109) 0.0217680 ( 112)-0.0215695 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193252D+01 2 -0.834612D-02 0.163465D+01 3 -0.338641D-02 -0.218071D+00 0.175162D+01 4 0.381365D-01 -0.196822D+00 -0.274305D+00 0.143415D+00 5 0.284334D-01 0.860435D+00 0.190799D+00 -0.119823D+00 0.458282D+00 6 0.510325D-03 0.890283D-01 -0.407545D-01 -0.204542D-02 0.133225D-01 6 6 0.795199D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192169D+01 2 0.834609D-02 0.118078D+01 3 0.338648D-02 0.218071D+00 0.181000D+01 4 -0.381364D-01 0.196821D+00 0.274304D+00 0.141152D+00 5 -0.284335D-01 -0.860436D+00 -0.190798D+00 0.119823D+00 0.855087D+00 6 -0.510249D-03 -0.890284D-01 0.407545D-01 0.204536D-02 -0.133225D-01 6 6 0.913013D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192710D+01 2 -0.150152D-07 0.140771D+01 3 0.387791D-07 -0.704440D-07 0.178081D+01 4 0.448129D-07 -0.122547D-06 -0.226115D-06 0.142284D+00 5 -0.565683D-07 -0.597395D-06 0.212126D-06 0.143273D-07 0.656684D+00 6 0.382391D-07 -0.411845D-07 0.226972D-07 -0.294614D-07 -0.222039D-07 6 6 0.854106D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed May 5 14:36:24 2010, MaxMem= 117964800 cpu: 372.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:36:24 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 14:36:25 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0015938 Derivative Coupling 0.0089276222 -0.0120725305 0.0106731945 -0.0233008078 0.0319518856 0.0029308467 0.0323010273 0.0021550016 -0.0466438925 0.0259297533 -0.0325443674 0.0609647727 -0.0326278285 -0.0218871506 -0.0164969013 -0.0037425876 0.0254478956 -0.0113329755 -0.0026018626 0.0112097240 0.0002037502 -0.0004027893 0.0011391934 -0.0015487633 0.0043823836 -0.0028329739 -0.0075372818 0.0002038869 0.0003721476 -0.0002230662 -0.0015902747 0.0000419156 -0.0007004128 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0074785227 -0.0029807410 0.0097107291 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0807861115 0.0196001625 -0.0792981879 0.1094785354 0.1083553839 0.0144944865 0.0204717722 -0.1024158139 0.0055531085 -0.0832277453 0.0142533177 -0.0094553739 0.0610240293 0.0549817916 0.0118899906 -0.0145141842 -0.0783604102 0.0435531852 -0.0096417536 0.0104053461 0.0071873812 -0.0013116759 -0.0045289336 0.0022821182 -0.0077424129 0.0017334054 0.0060844773 -0.0004676493 -0.0011155447 0.0016069621 0.0085870953 -0.0129422222 -0.0116505665 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0018698997 -0.0099664825 0.0077524186 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0147737780 -0.0265560281 0.0258015478 -0.0317710602 0.0020758981 -0.0017374070 0.0181250236 0.0153716285 -0.0337206630 0.0374855155 -0.0071836487 0.0521919390 -0.0367995774 -0.0274054689 -0.0181542944 0.0011742270 0.0353435930 -0.0198480202 0.0009698615 0.0030005036 -0.0011701876 -0.0006122037 0.0015275340 -0.0008117067 0.0046109365 -0.0024446178 -0.0064314799 -0.0001193166 0.0001780765 -0.0000754110 0.0010832025 0.0133834177 0.0019241324 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0089203869 -0.0072908877 0.0020315506 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0660123335 -0.0069558657 -0.0534966401 0.0777074752 0.1104312820 0.0127570795 0.0385967958 -0.0870441854 -0.0281675545 -0.0457422298 0.0070696689 0.0427365652 0.0242244519 0.0275763227 -0.0062643038 -0.0133399571 -0.0430168172 0.0237051650 -0.0086718921 0.0134058496 0.0060171935 -0.0019238795 -0.0030013997 0.0014704116 -0.0031314764 -0.0007112124 -0.0003470026 -0.0005869658 -0.0009374681 0.0015315511 0.0096702978 0.0004411955 -0.0097264341 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0107902865 -0.0172573702 0.0097839692 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.306 and it is: 1.882 rad or :107.83 degrees. The length**2 of DerCp is:0.0136 and GrDif is:0.0714 But the length of DerCp is:0.1165 and GrDif is:0.2671 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1165) and UGrDif(L=0.2671) is 107.83 degs Angle of Force (L=0.2109) and UGrDif(L=0.2671) is 24.09 degs Angle of Force (L=0.2109) and DerCp (L=0.1165) is 85.30 degs Projected Gradient of iVec State. -0.0064342981 -0.0142552605 0.0036045235 0.0050606831 -0.0012055855 -0.0012061275 -0.0014651845 -0.0048965041 0.0009839459 0.0035510143 0.0189266764 0.0064306633 -0.0020838492 -0.0015514699 -0.0040665503 0.0012256545 0.0026464026 -0.0037051453 0.0010875686 -0.0031949964 -0.0000042010 -0.0005609225 -0.0001227319 0.0007238856 0.0000310626 -0.0000817145 0.0001242114 -0.0003520210 -0.0002945316 0.0003793014 0.0038007121 0.0109885679 0.0003014416 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0038604199 -0.0069588524 -0.0035659486 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00312 MAX= 0.01893 Leave Link 1003 at Wed May 5 14:37:52 2010, MaxMem= 117964800 cpu: 87.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.110431282 RMS 0.020884337 Leave Link 716 at Wed May 5 14:37:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:37:53 2010, MaxMem= 117964800 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.388393402 ECS= 2.205215120 EG= 0.231204979 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.824813501 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1092353355 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:37:56 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:37:56 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:37:56 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:37:57 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.219415440269700 DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.219415440269700 IErMin= 1 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-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=6.63D-04 MaxDP=3.93D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.219028748710514 Delta-E= -0.000386691559 Rises=F Damp=F DIIS: error= 7.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.219028748710514 IErMin= 2 ErrMin= 7.68D-04 ErrMax= 7.68D-04 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03 Coeff-Com: -0.482D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.478D+00 0.148D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.94D-04 MaxDP=3.20D-03 DE=-3.87D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.218925156016425 Delta-E= -0.000103592694 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.218925156016425 IErMin= 3 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 1.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: 0.251D+00-0.938D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.250D+00-0.936D+00 0.169D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=1.80D-03 DE=-1.04D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.218905274098958 Delta-E= -0.000019881917 Rises=F Damp=F DIIS: error= 9.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.218905274098958 IErMin= 4 ErrMin= 9.13D-05 ErrMax= 9.13D-05 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D+00 0.941D+00-0.187D+01 0.218D+01 Coeff: -0.248D+00 0.941D+00-0.187D+01 0.218D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=1.39D-03 DE=-1.99D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.218895007913844 Delta-E= -0.000010266185 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.218895007913844 IErMin= 5 ErrMin= 6.62D-05 ErrMax= 6.62D-05 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 3.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D+00-0.792D+00 0.169D+01-0.284D+01 0.274D+01 Coeff: 0.202D+00-0.792D+00 0.169D+01-0.284D+01 0.274D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=1.76D-03 DE=-1.03D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.218885906465417 Delta-E= -0.000009101448 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.218885906465417 IErMin= 6 ErrMin= 3.78D-05 ErrMax= 3.78D-05 EMaxC= 1.00D-01 BMatC= 8.47D-08 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-01 0.204D+00-0.464D+00 0.113D+01-0.229D+01 0.247D+01 Coeff: -0.508D-01 0.204D+00-0.464D+00 0.113D+01-0.229D+01 0.247D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.23D-04 MaxDP=1.81D-03 DE=-9.10D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.218881205240507 Delta-E= -0.000004701225 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.218881205240507 IErMin= 7 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 8.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.657D-02 0.569D-04-0.178D-01 0.142D+00-0.488D+00 Coeff-Com: 0.136D+01 Coeff: -0.304D-02 0.657D-02 0.569D-04-0.178D-01 0.142D+00-0.488D+00 Coeff: 0.136D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.64D-05 MaxDP=4.66D-04 DE=-4.70D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.218880738980062 Delta-E= -0.000000466260 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.218880738980062 IErMin= 8 ErrMin= 5.44D-06 ErrMax= 5.44D-06 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 1.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.148D-01-0.357D-01 0.478D-01-0.515D-01 0.295D-01 Coeff-Com: -0.497D+00 0.150D+01 Coeff: -0.325D-02 0.148D-01-0.357D-01 0.478D-01-0.515D-01 0.295D-01 Coeff: -0.497D+00 0.150D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.97D-05 MaxDP=2.67D-04 DE=-4.66D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.218880645676634 Delta-E= -0.000000093303 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.218880645676634 IErMin= 9 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 4.40D-10 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-03 0.448D-03 0.219D-02-0.544D-02 0.190D-01-0.876D-02 Coeff-Com: 0.115D+00-0.580D+00 0.146D+01 Coeff: -0.403D-03 0.448D-03 0.219D-02-0.544D-02 0.190D-01-0.876D-02 Coeff: 0.115D+00-0.580D+00 0.146D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.62D-06 MaxDP=3.05D-05 DE=-9.33D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.218880640611147 Delta-E= -0.000000005065 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.218880640611147 IErMin=10 ErrMin= 8.34D-07 ErrMax= 8.34D-07 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 4.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03 0.140D-02-0.354D-02 0.533D-02-0.522D-02-0.506D-02 Coeff-Com: -0.119D-01 0.125D+00-0.643D+00 0.154D+01 Coeff: -0.322D-03 0.140D-02-0.354D-02 0.533D-02-0.522D-02-0.506D-02 Coeff: -0.119D-01 0.125D+00-0.643D+00 0.154D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=1.45D-05 DE=-5.07D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.218880639826580 Delta-E= -0.000000000785 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.218880639826580 IErMin=11 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03 0.856D-03-0.150D-02 0.265D-02-0.316D-02 0.610D-02 Coeff-Com: 0.105D-02-0.477D-01 0.271D+00-0.857D+00 0.163D+01 Coeff: -0.244D-03 0.856D-03-0.150D-02 0.265D-02-0.316D-02 0.610D-02 Coeff: 0.105D-02-0.477D-01 0.271D+00-0.857D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=4.26D-06 DE=-7.85D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.218880639758609 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.218880639758609 IErMin=12 ErrMin= 7.90D-08 ErrMax= 7.90D-08 EMaxC= 1.00D-01 BMatC= 4.46D-13 BMatP= 5.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.595D-03 0.123D-02-0.213D-02 0.273D-02-0.346D-02 Coeff-Com: 0.292D-02 0.528D-02-0.601D-01 0.236D+00-0.690D+00 0.151D+01 Coeff: 0.156D-03-0.595D-03 0.123D-02-0.213D-02 0.273D-02-0.346D-02 Coeff: 0.292D-02 0.528D-02-0.601D-01 0.236D+00-0.690D+00 0.151D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.23D-06 DE=-6.80D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.218880639753834 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.218880639753834 IErMin=13 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 3.21D-14 BMatP= 4.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-04 0.284D-03-0.618D-03 0.107D-02-0.142D-02 0.149D-02 Coeff-Com: -0.208D-02 0.288D-02 0.454D-02-0.388D-01 0.171D+00-0.620D+00 Coeff-Com: 0.148D+01 Coeff: -0.718D-04 0.284D-03-0.618D-03 0.107D-02-0.142D-02 0.149D-02 Coeff: -0.208D-02 0.288D-02 0.454D-02-0.388D-01 0.171D+00-0.620D+00 Coeff: 0.148D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=1.92D-07 DE=-4.77D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.218880639753380 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.10D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.218880639753380 IErMin=14 ErrMin= 4.10D-09 ErrMax= 4.10D-09 EMaxC= 1.00D-01 BMatC= 2.47D-15 BMatP= 3.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-04-0.106D-03 0.237D-03-0.426D-03 0.590D-03-0.599D-03 Coeff-Com: 0.916D-03-0.172D-02 0.893D-03 0.725D-02-0.492D-01 0.225D+00 Coeff-Com: -0.758D+00 0.158D+01 Coeff: 0.265D-04-0.106D-03 0.237D-03-0.426D-03 0.590D-03-0.599D-03 Coeff: 0.916D-03-0.172D-02 0.893D-03 0.725D-02-0.492D-01 0.225D+00 Coeff: -0.758D+00 0.158D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.55D-09 MaxDP=4.98D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=9.55D-09 MaxDP=4.98D-08 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.218880639753 A.U. after 15 cycles Convg = 0.9549D-08 -V/T = 1.0117 KE=-1.864848288130D+01 PE=-2.006955066671D+02 EE= 9.945363485270D+01 Leave Link 502 at Wed May 5 14:37:57 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:37:58 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:37:58 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:37:59 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.80294132D-01 2.53957742D-01 5.53387530D-01 Cartesian Forces: Max 0.104354298 RMS 0.022830305 Leave Link 716 at Wed May 5 14:37:59 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.218880639753 ONIOM: gridpoint 2 method: high system: model energy: -230.567424463390 ONIOM: gridpoint 3 method: low system: real energy: 0.148057961672 ONIOM: extrapolated energy = -230.638247141471 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=0.1173) and UGrDif(L=0.2666) is 107.01 degs Angle of Force (L=0.2176) and UGrDif(L=0.2666) is 18.21 degs Angle of Force (L=0.2176) and DerCp (L=0.1173) is 88.82 degs Conical Intersection: SCoef= 0.01195537 EDif= -0.00159384 (' Scaled Projected Gradient of iVec State. ') -0.0001051897 0.0001184090 -0.0010621438 0.0003295638 0.0033059214 0.0003446898 -0.0003375471 -0.0018004075 0.0005203988 0.0000754956 0.0015654671 -0.0004378061 0.0004369471 0.0004901386 0.0009589326 0.0003341505 -0.0009339005 0.0005470460 0.0000497266 -0.0007663577 -0.0002056951 -0.0004652600 -0.0002842250 -0.0001161634 0.0001163171 -0.0000526831 -0.0000316582 -0.0001790981 -0.0001530887 0.0000393057 0.0003607562 -0.0002955022 -0.0001329342 0.0000584275 -0.0000896475 0.0000722597 0.0000703981 0.0000153941 0.0000226506 -0.0002428929 0.0001544101 0.0001036922 -0.0000252913 0.0000162703 0.0000288795 -0.0001042737 0.0000203836 0.0000714594 -0.0000582292 0.0003473249 -0.0000373250 -0.0001372846 0.0000958648 -0.0001312674 0.0000667090 0.0000407275 0.0001256346 0.0003335541 -0.0000012228 0.0002723116 0.0000487138 -0.0000968140 0.0001099561 -0.0000667495 -0.0000243993 0.0000256151 -0.0004226684 -0.0004616239 -0.0000783140 0.0001866367 0.0001378755 -0.0001862987 -0.0000754511 -0.0002687258 -0.0000901704 0.0001069365 -0.0000857598 -0.0001761559 0.0000176679 0.0001362797 -0.0000326300 -0.0001164182 0.0000683526 0.0000036910 -0.0002317462 -0.0002314026 -0.0000953936 0.0001828648 -0.0004542812 -0.0000872778 -0.0001100591 0.0000874564 0.0000557836 -0.0000979232 -0.0004544729 -0.0002771966 -0.0000316519 -0.0001251802 -0.0001037419 0.0000328690 -0.0000205810 -0.0000201342 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 14:37:59 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105190 -0.000118409 0.001062144 2 6 -0.000329564 -0.003305921 -0.000344690 3 6 0.000337547 0.001800408 -0.000520399 4 6 -0.000075496 -0.001565467 0.000437806 5 6 -0.000436947 -0.000490139 -0.000958933 6 6 -0.000334150 0.000933901 -0.000547046 7 1 -0.000049727 0.000766358 0.000205695 8 1 0.000465260 0.000284225 0.000116163 9 1 -0.000116317 0.000052683 0.000031658 10 1 0.000179098 0.000153089 -0.000039306 11 6 -0.000360756 0.000295502 0.000132934 12 1 -0.000058428 0.000089647 -0.000072260 13 1 -0.000070398 -0.000015394 -0.000022651 14 6 0.000242893 -0.000154410 -0.000103692 15 1 0.000025291 -0.000016270 -0.000028880 16 1 0.000104274 -0.000020384 -0.000071459 17 6 0.000058229 -0.000347325 0.000037325 18 1 0.000137285 -0.000095865 0.000131267 19 1 -0.000066709 -0.000040728 -0.000125635 20 6 -0.000333554 0.000001223 -0.000272312 21 1 -0.000048714 0.000096814 -0.000109956 22 1 0.000066750 0.000024399 -0.000025615 23 6 0.000422668 0.000461624 0.000078314 24 1 -0.000186637 -0.000137875 0.000186299 25 1 0.000075451 0.000268726 0.000090170 26 6 -0.000106936 0.000085760 0.000176156 27 1 -0.000017668 -0.000136280 0.000032630 28 1 0.000116418 -0.000068353 -0.000003691 29 6 0.000231746 0.000231403 0.000095394 30 1 -0.000182865 0.000454281 0.000087278 31 1 0.000110059 -0.000087456 -0.000055784 32 6 0.000097923 0.000454473 0.000277197 33 1 0.000031652 0.000125180 0.000103742 34 1 -0.000032869 0.000020581 0.000020134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305921 RMS 0.000488909 Leave Link 716 at Wed May 5 14:37:59 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001195184 RMS 0.000261896 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00473 0.00500 0.00538 0.00710 0.00872 Eigenvalues --- 0.01204 0.01373 0.01475 0.01507 0.01618 Eigenvalues --- 0.01694 0.01893 0.02129 0.02581 0.03040 Eigenvalues --- 0.03529 0.03631 0.03650 0.04105 0.04407 Eigenvalues --- 0.04520 0.04783 0.04826 0.04928 0.04978 Eigenvalues --- 0.05149 0.05202 0.05969 0.06163 0.06346 Eigenvalues --- 0.06757 0.07672 0.08038 0.08327 0.08449 Eigenvalues --- 0.08472 0.08498 0.08538 0.08544 0.09049 Eigenvalues --- 0.09416 0.09614 0.12217 0.12248 0.12335 Eigenvalues --- 0.12399 0.12655 0.12821 0.13941 0.14428 Eigenvalues --- 0.15591 0.15646 0.15937 0.17906 0.20531 Eigenvalues --- 0.21386 0.21614 0.21939 0.22384 0.22916 Eigenvalues --- 0.24036 0.25470 0.27584 0.29253 0.29523 Eigenvalues --- 0.29830 0.30298 0.30529 0.30651 0.30918 Eigenvalues --- 0.31066 0.31173 0.31198 0.31221 0.31278 Eigenvalues --- 0.31280 0.31286 0.31291 0.31311 0.31313 Eigenvalues --- 0.31315 0.31355 0.31357 0.31396 0.31458 Eigenvalues --- 0.31627 0.33515 0.34648 0.35412 0.36723 Eigenvalues --- 0.36743 0.36749 0.36929 0.41545 0.42734 Eigenvalues --- 0.52740 Angle between quadratic step and forces= 59.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00595828 RMS(Int)= 0.00004529 Iteration 2 RMS(Cart)= 0.00004819 RMS(Int)= 0.00003378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79850 -0.00009 0.00000 0.00126 0.00127 2.79977 R2 2.63440 0.00101 0.00000 0.00124 0.00122 2.63563 R3 2.77002 -0.00032 0.00000 0.00000 0.00000 2.77002 R4 2.72188 0.00120 0.00000 0.00304 0.00306 2.72494 R5 2.03892 0.00003 0.00000 0.00000 0.00000 2.03892 R6 2.78871 -0.00031 0.00000 -0.00054 -0.00055 2.78816 R7 2.03242 0.00050 0.00000 0.00092 0.00092 2.03334 R8 2.77235 0.00069 0.00000 0.00007 0.00006 2.77242 R9 2.77851 0.00118 0.00000 0.00162 0.00162 2.78013 R10 2.64752 -0.00056 0.00000 -0.00102 -0.00103 2.64649 R11 2.02926 0.00007 0.00000 0.00016 0.00016 2.02942 R12 2.02990 -0.00016 0.00000 -0.00028 -0.00028 2.02961 R13 2.12381 -0.00013 0.00000 -0.00014 -0.00014 2.12367 R14 2.12477 0.00005 0.00000 -0.00006 -0.00006 2.12472 R15 2.88206 -0.00028 0.00000 0.00000 0.00000 2.88206 R16 2.12009 -0.00001 0.00000 -0.00010 -0.00010 2.11999 R17 2.12101 -0.00006 0.00000 -0.00003 -0.00003 2.12098 R18 2.86976 0.00034 0.00000 0.00064 0.00063 2.87039 R19 2.11956 0.00017 0.00000 0.00023 0.00023 2.11979 R20 2.12080 -0.00007 0.00000 -0.00007 -0.00007 2.12073 R21 2.86622 0.00074 0.00000 0.00100 0.00100 2.86722 R22 2.12479 0.00010 0.00000 0.00010 0.00010 2.12489 R23 2.12103 -0.00006 0.00000 -0.00001 -0.00001 2.12102 R24 2.86320 0.00086 0.00000 0.00099 0.00099 2.86419 R25 2.12857 -0.00026 0.00000 -0.00084 -0.00084 2.12773 R26 2.12249 0.00008 0.00000 0.00028 0.00028 2.12277 R27 2.88057 0.00022 0.00000 0.00120 0.00120 2.88177 R28 2.12094 -0.00013 0.00000 -0.00033 -0.00033 2.12061 R29 2.12226 -0.00009 0.00000 0.00001 0.00001 2.12227 R30 2.86835 -0.00027 0.00000 -0.00007 -0.00007 2.86828 R31 2.12011 -0.00049 0.00000 -0.00056 -0.00056 2.11955 R32 2.12162 -0.00003 0.00000 -0.00007 -0.00007 2.12155 R33 2.86630 0.00009 0.00000 -0.00015 -0.00016 2.86614 R34 2.12103 0.00006 0.00000 0.00012 0.00012 2.12115 R35 2.12103 0.00003 0.00000 0.00009 0.00009 2.12112 A1 2.00866 -0.00001 0.00000 0.00288 0.00289 2.01155 A2 2.08973 0.00014 0.00000 -0.00088 -0.00088 2.08885 A3 2.16444 -0.00014 0.00000 -0.00181 -0.00182 2.16262 A4 2.10819 0.00029 0.00000 0.00444 0.00425 2.11244 A5 2.06661 0.00015 0.00000 0.00146 0.00117 2.06778 A6 2.09781 -0.00028 0.00000 -0.00017 -0.00046 2.09735 A7 1.44547 0.00010 0.00000 0.00247 0.00248 1.44795 A8 2.08086 0.00024 0.00000 -0.00093 -0.00095 2.07991 A9 2.08966 -0.00007 0.00000 -0.00161 -0.00161 2.08806 A10 2.07536 0.00026 0.00000 0.00006 0.00000 2.07535 A11 2.11180 0.00005 0.00000 -0.00063 -0.00064 2.11116 A12 2.09379 -0.00033 0.00000 -0.00042 -0.00045 2.09334 A13 2.01697 0.00005 0.00000 -0.00117 -0.00119 2.01578 A14 2.10942 0.00003 0.00000 0.00081 0.00081 2.11022 A15 2.14926 -0.00011 0.00000 -0.00048 -0.00047 2.14879 A16 1.97431 0.00009 0.00000 -0.00001 -0.00003 1.97428 A17 2.14990 0.00013 0.00000 0.00057 0.00058 2.15048 A18 2.15391 -0.00023 0.00000 -0.00086 -0.00085 2.15307 A19 1.92106 0.00001 0.00000 -0.00012 -0.00012 1.92095 A20 1.90676 0.00007 0.00000 -0.00047 -0.00047 1.90630 A21 1.97474 -0.00011 0.00000 0.00162 0.00162 1.97636 A22 1.86837 0.00000 0.00000 -0.00027 -0.00027 1.86811 A23 1.89762 0.00004 0.00000 0.00008 0.00008 1.89770 A24 1.89209 0.00000 0.00000 -0.00096 -0.00096 1.89113 A25 1.90178 -0.00017 0.00000 -0.00022 -0.00022 1.90157 A26 1.88584 -0.00022 0.00000 -0.00137 -0.00137 1.88447 A27 1.98642 0.00050 0.00000 0.00251 0.00251 1.98893 A28 1.87014 0.00009 0.00000 -0.00025 -0.00025 1.86988 A29 1.91196 -0.00013 0.00000 -0.00020 -0.00020 1.91176 A30 1.90408 -0.00009 0.00000 -0.00063 -0.00063 1.90345 A31 1.91340 0.00000 0.00000 0.00101 0.00100 1.91440 A32 1.91036 -0.00015 0.00000 -0.00151 -0.00151 1.90885 A33 1.95820 0.00012 0.00000 0.00032 0.00031 1.95852 A34 1.86484 0.00002 0.00000 -0.00007 -0.00007 1.86477 A35 1.91320 0.00003 0.00000 0.00131 0.00131 1.91451 A36 1.90145 -0.00003 0.00000 -0.00109 -0.00109 1.90035 A37 1.90445 -0.00017 0.00000 0.00012 0.00012 1.90457 A38 1.89800 -0.00012 0.00000 -0.00012 -0.00012 1.89788 A39 1.97453 0.00061 0.00000 0.00150 0.00150 1.97603 A40 1.87168 0.00006 0.00000 -0.00047 -0.00048 1.87120 A41 1.90913 -0.00019 0.00000 -0.00045 -0.00045 1.90868 A42 1.90325 -0.00022 0.00000 -0.00067 -0.00067 1.90259 A43 1.92737 -0.00021 0.00000 -0.00153 -0.00153 1.92584 A44 1.92921 0.00016 0.00000 0.00158 0.00158 1.93080 A45 1.93723 0.00042 0.00000 0.00123 0.00122 1.93845 A46 1.86679 0.00005 0.00000 -0.00056 -0.00056 1.86623 A47 1.89026 -0.00024 0.00000 -0.00137 -0.00136 1.88889 A48 1.91124 -0.00020 0.00000 0.00053 0.00052 1.91176 A49 1.88708 0.00002 0.00000 0.00030 0.00031 1.88738 A50 1.89966 -0.00020 0.00000 -0.00023 -0.00023 1.89943 A51 1.97622 0.00026 0.00000 0.00068 0.00067 1.97689 A52 1.86923 0.00007 0.00000 -0.00009 -0.00009 1.86913 A53 1.90620 -0.00018 0.00000 -0.00062 -0.00062 1.90558 A54 1.92214 0.00001 0.00000 -0.00007 -0.00006 1.92208 A55 1.92098 -0.00003 0.00000 -0.00072 -0.00072 1.92025 A56 1.90171 0.00008 0.00000 0.00117 0.00117 1.90288 A57 1.97478 -0.00012 0.00000 -0.00081 -0.00081 1.97398 A58 1.86450 -0.00007 0.00000 -0.00017 -0.00017 1.86433 A59 1.90086 -0.00003 0.00000 -0.00064 -0.00064 1.90022 A60 1.89766 0.00017 0.00000 0.00123 0.00123 1.89889 A61 1.98173 -0.00031 0.00000 -0.00087 -0.00089 1.98084 A62 1.90623 0.00027 0.00000 0.00140 0.00140 1.90763 A63 1.90248 -0.00002 0.00000 -0.00069 -0.00069 1.90179 A64 1.89850 -0.00002 0.00000 0.00033 0.00033 1.89883 A65 1.89995 0.00017 0.00000 -0.00004 -0.00004 1.89992 A66 1.87184 -0.00008 0.00000 -0.00008 -0.00009 1.87176 D1 -0.71430 0.00080 0.00000 0.02109 0.02111 -0.69319 D2 2.58266 -0.00030 0.00000 -0.02078 -0.02080 2.56186 D3 2.63413 0.00089 0.00000 0.02033 0.02036 2.65448 D4 -0.35210 -0.00021 0.00000 -0.02153 -0.02155 -0.37365 D5 -0.14447 -0.00010 0.00000 -0.00910 -0.00909 -0.15356 D6 3.10193 -0.00006 0.00000 -0.00599 -0.00599 3.09595 D7 2.78030 -0.00015 0.00000 -0.00815 -0.00814 2.77216 D8 -0.25648 -0.00011 0.00000 -0.00504 -0.00504 -0.26152 D9 -0.39983 -0.00003 0.00000 0.00127 0.00127 -0.39856 D10 -2.44662 -0.00008 0.00000 0.00194 0.00194 -2.44468 D11 1.72705 -0.00005 0.00000 0.00241 0.00241 1.72947 D12 2.96806 0.00004 0.00000 -0.00015 -0.00015 2.96792 D13 0.92127 -0.00001 0.00000 0.00052 0.00052 0.92179 D14 -1.18824 0.00002 0.00000 0.00099 0.00100 -1.18724 D15 1.26217 -0.00075 0.00000 -0.01462 -0.01462 1.24755 D16 -2.92404 -0.00072 0.00000 -0.01523 -0.01523 -2.93927 D17 -2.03756 0.00041 0.00000 0.02815 0.02814 -2.00942 D18 0.05942 0.00044 0.00000 0.02754 0.02753 0.08695 D19 -1.27877 0.00017 0.00000 -0.00315 -0.00319 -1.28196 D20 1.93464 0.00044 0.00000 0.01273 0.01270 1.94734 D21 2.91609 -0.00016 0.00000 -0.00323 -0.00324 2.91285 D22 -0.15368 0.00011 0.00000 0.01266 0.01265 -0.14103 D23 0.76043 0.00044 0.00000 0.01158 0.01156 0.77199 D24 -2.50874 0.00015 0.00000 0.00448 0.00447 -2.50427 D25 -2.45223 0.00019 0.00000 -0.00414 -0.00417 -2.45640 D26 0.56179 -0.00010 0.00000 -0.01125 -0.01126 0.55053 D27 1.94675 -0.00005 0.00000 -0.00810 -0.00809 1.93866 D28 -0.11552 -0.00009 0.00000 -0.00744 -0.00744 -0.12296 D29 -2.23983 -0.00022 0.00000 -0.01002 -0.01001 -2.24984 D30 -1.12227 0.00019 0.00000 0.00793 0.00794 -1.11433 D31 3.09865 0.00016 0.00000 0.00859 0.00860 3.10724 D32 0.97434 0.00002 0.00000 0.00601 0.00602 0.98036 D33 0.11139 -0.00017 0.00000 -0.00372 -0.00371 0.10768 D34 -3.13529 -0.00018 0.00000 -0.00673 -0.00672 3.14118 D35 -2.89939 0.00012 0.00000 0.00347 0.00345 -2.89594 D36 0.13712 0.00010 0.00000 0.00045 0.00044 0.13756 D37 1.19921 0.00007 0.00000 0.00070 0.00070 1.19991 D38 -3.05764 -0.00003 0.00000 -0.00046 -0.00046 -3.05811 D39 -0.94008 0.00002 0.00000 -0.00061 -0.00061 -0.94069 D40 -2.94401 0.00003 0.00000 0.00170 0.00170 -2.94230 D41 -0.91767 -0.00007 0.00000 0.00054 0.00054 -0.91713 D42 1.19989 -0.00001 0.00000 0.00039 0.00039 1.20028 D43 -0.91860 0.00006 0.00000 0.00091 0.00091 -0.91769 D44 1.10773 -0.00004 0.00000 -0.00025 -0.00025 1.10748 D45 -3.05789 0.00001 0.00000 -0.00040 -0.00040 -3.05829 D46 -0.42531 -0.00006 0.00000 0.00302 0.00302 -0.42229 D47 -2.46549 0.00001 0.00000 0.00340 0.00340 -2.46208 D48 1.70471 0.00007 0.00000 0.00562 0.00562 1.71033 D49 -2.55901 -0.00008 0.00000 0.00170 0.00170 -2.55731 D50 1.68401 -0.00002 0.00000 0.00208 0.00208 1.68609 D51 -0.42898 0.00004 0.00000 0.00430 0.00430 -0.42469 D52 1.68206 -0.00007 0.00000 0.00248 0.00248 1.68454 D53 -0.35811 -0.00001 0.00000 0.00286 0.00286 -0.35525 D54 -2.47110 0.00005 0.00000 0.00508 0.00508 -2.46602 D55 -0.74383 -0.00004 0.00000 -0.00292 -0.00291 -0.74674 D56 1.29247 -0.00013 0.00000 -0.00349 -0.00349 1.28899 D57 -2.87332 -0.00009 0.00000 -0.00344 -0.00344 -2.87676 D58 1.38631 0.00006 0.00000 -0.00049 -0.00049 1.38581 D59 -2.86058 -0.00003 0.00000 -0.00107 -0.00107 -2.86164 D60 -0.74319 0.00002 0.00000 -0.00102 -0.00102 -0.74420 D61 -2.86194 0.00009 0.00000 -0.00046 -0.00046 -2.86241 D62 -0.82564 0.00000 0.00000 -0.00104 -0.00104 -0.82668 D63 1.29175 0.00004 0.00000 -0.00099 -0.00099 1.29076 D64 1.45201 -0.00007 0.00000 -0.00098 -0.00099 1.45102 D65 -0.67001 -0.00003 0.00000 -0.00183 -0.00183 -0.67183 D66 -2.71002 -0.00008 0.00000 -0.00212 -0.00212 -2.71214 D67 -0.67487 -0.00013 0.00000 -0.00183 -0.00183 -0.67670 D68 -2.79688 -0.00009 0.00000 -0.00267 -0.00267 -2.79955 D69 1.44629 -0.00014 0.00000 -0.00297 -0.00297 1.44333 D70 -2.71676 0.00003 0.00000 -0.00062 -0.00062 -2.71738 D71 1.44441 0.00007 0.00000 -0.00147 -0.00147 1.44295 D72 -0.59560 0.00003 0.00000 -0.00176 -0.00176 -0.59736 D73 -2.88281 0.00020 0.00000 0.00352 0.00353 -2.87928 D74 -0.85801 0.00019 0.00000 0.00346 0.00346 -0.85455 D75 1.28583 0.00024 0.00000 0.00366 0.00367 1.28950 D76 -0.76428 0.00004 0.00000 0.00151 0.00151 -0.76277 D77 1.26052 0.00003 0.00000 0.00144 0.00144 1.26196 D78 -2.87882 0.00008 0.00000 0.00164 0.00165 -2.87717 D79 1.26559 -0.00014 0.00000 0.00037 0.00037 1.26596 D80 -2.99279 -0.00015 0.00000 0.00030 0.00030 -2.99249 D81 -0.84895 -0.00010 0.00000 0.00050 0.00051 -0.84844 D82 -0.37752 0.00006 0.00000 0.00039 0.00039 -0.37713 D83 1.66156 0.00001 0.00000 0.00045 0.00045 1.66202 D84 -2.50856 0.00020 0.00000 0.00231 0.00232 -2.50624 D85 -2.48125 -0.00002 0.00000 0.00000 0.00000 -2.48125 D86 -0.44216 -0.00007 0.00000 0.00006 0.00006 -0.44210 D87 1.67090 0.00012 0.00000 0.00192 0.00192 1.67283 D88 1.75382 -0.00001 0.00000 0.00052 0.00052 1.75434 D89 -2.49028 -0.00006 0.00000 0.00058 0.00058 -2.48970 D90 -0.37721 0.00013 0.00000 0.00244 0.00244 -0.37477 D91 1.29840 -0.00023 0.00000 -0.00726 -0.00725 1.29114 D92 -2.85846 -0.00010 0.00000 -0.00582 -0.00582 -2.86428 D93 -0.82417 -0.00012 0.00000 -0.00576 -0.00576 -0.82993 D94 -0.84384 -0.00009 0.00000 -0.00531 -0.00531 -0.84915 D95 1.28248 0.00004 0.00000 -0.00387 -0.00387 1.27860 D96 -2.96641 0.00002 0.00000 -0.00381 -0.00381 -2.97023 D97 -2.86943 -0.00009 0.00000 -0.00543 -0.00543 -2.87486 D98 -0.74311 0.00004 0.00000 -0.00399 -0.00399 -0.74710 D99 1.29118 0.00002 0.00000 -0.00394 -0.00393 1.28725 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.031709 0.001800 NO RMS Displacement 0.005951 0.001200 NO Predicted change in Energy=-7.167051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 14:38:01 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007756 -3.039926 -0.221545 2 6 0 1.280994 -2.615571 0.373527 3 6 0 2.330118 -2.059188 -0.444446 4 6 0 1.415604 -0.903363 -0.512489 5 6 0 0.206683 -1.003129 -1.337679 6 6 0 -0.507885 -2.201578 -1.217673 7 1 0 1.461296 -2.828623 1.415751 8 1 0 3.313059 -1.935952 -0.024435 9 1 0 -0.157281 -0.155561 -1.887649 10 1 0 -1.410108 -2.408367 -1.762431 11 6 0 -0.784884 -4.107203 0.415369 12 1 0 -0.112597 -4.749533 1.046534 13 1 0 -1.223258 -4.770740 -0.379434 14 6 0 -1.922703 -3.585242 1.286527 15 1 0 -2.703450 -3.122271 0.627254 16 1 0 -2.399398 -4.463995 1.796704 17 6 0 -1.483830 -2.579846 2.337128 18 1 0 -0.397498 -2.729773 2.573168 19 1 0 -2.051444 -2.763109 3.287734 20 6 0 -1.717829 -1.147783 1.893805 21 1 0 -1.407471 -1.039666 0.818464 22 1 0 -2.817547 -0.929368 1.945661 23 6 0 1.755327 0.370043 0.141273 24 1 0 1.964453 1.162705 -0.630549 25 1 0 2.687067 0.261378 0.759259 26 6 0 0.610972 0.854913 1.024945 27 1 0 0.794591 1.933652 1.273731 28 1 0 -0.344987 0.809773 0.437267 29 6 0 0.470559 0.063135 2.312259 30 1 0 0.954771 -0.942275 2.199480 31 1 0 1.019595 0.597911 3.132612 32 6 0 -0.972476 -0.132065 2.736425 33 1 0 -0.992958 -0.455084 3.811210 34 1 0 -1.505184 0.854016 2.675136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481576 0.000000 3 C 2.545032 1.441978 0.000000 4 C 2.583700 1.932563 1.475431 0.000000 5 C 2.332441 2.585022 2.534186 1.467099 0.000000 6 C 1.394714 2.429691 2.944896 2.425377 1.400460 7 H 2.209865 1.078949 2.192537 2.725220 3.533816 8 H 3.505058 2.179345 1.075998 2.214672 3.499191 9 H 3.334340 3.637747 3.448737 2.219063 1.073923 10 H 2.177105 3.441988 3.980992 3.436865 2.183832 11 C 1.465833 2.548444 3.825818 3.995955 3.700224 12 H 2.131143 2.636063 3.927827 4.422552 4.452185 13 H 2.120870 3.388655 4.470260 4.683791 4.142204 14 C 2.497733 3.469511 4.838553 4.644699 4.253005 15 H 2.827367 4.024540 5.255044 4.815514 4.101292 16 H 3.438204 4.357452 5.759702 5.706550 5.347299 17 C 2.989528 3.391350 4.749151 4.397457 4.341437 18 H 2.838752 2.769260 4.122568 4.018009 4.317529 19 H 4.070421 4.429392 5.798513 5.469988 5.439771 20 C 3.313497 3.668595 4.762767 3.958333 3.763929 21 H 2.653651 3.147903 4.074793 3.124063 2.693656 22 H 4.128700 4.702438 5.786843 4.895175 4.464496 23 C 3.855903 3.031967 2.564101 1.471183 2.543855 24 H 4.660365 3.968709 3.247913 2.140984 2.877608 25 H 4.372946 3.225316 2.638436 2.142565 3.485460 26 C 4.135981 3.594097 3.688707 2.470359 3.032781 27 H 5.255102 4.662873 4.610070 3.409530 3.973636 28 H 3.920197 3.792210 4.020515 2.633734 2.596418 29 C 4.034593 3.404549 3.944824 3.131522 3.811639 30 H 3.344841 2.498088 3.182675 2.751120 3.615914 31 H 5.053681 4.243507 4.644674 3.961996 4.817433 32 C 4.258630 4.102343 4.973819 4.105274 4.329837 33 H 4.890312 4.653625 5.632636 4.969557 5.315124 34 H 5.078961 5.009814 5.738301 4.666942 4.741536 6 7 8 9 10 6 C 0.000000 7 H 3.347504 0.000000 8 H 4.011732 2.509986 0.000000 9 H 2.181279 4.547253 4.322571 0.000000 10 H 1.074025 4.303768 5.054910 2.580774 0.000000 11 C 2.524868 2.771435 4.658422 4.616628 2.831918 12 H 3.431466 2.510648 4.560519 5.451239 3.880061 13 H 2.795531 3.768466 5.360991 4.971006 2.743792 14 C 3.191748 3.469959 5.643756 4.995480 3.308162 15 H 3.011966 4.248890 6.166882 4.648557 2.809446 16 H 4.216968 4.210050 6.506897 6.096240 4.227498 17 C 3.705694 3.095899 5.385325 5.048329 4.103806 18 H 3.829053 2.191917 4.598470 5.155886 4.463866 19 H 4.795475 3.980948 6.358659 6.096864 5.103070 20 C 3.500820 3.627753 5.441571 4.209419 3.879668 21 H 2.511005 3.433212 4.878239 3.109287 2.921364 22 H 4.118220 4.711313 6.517577 4.729699 4.232998 23 C 3.685390 3.455751 2.787759 2.837402 4.622081 24 H 4.216109 4.513448 3.433334 2.796405 5.041962 25 H 4.492452 3.388451 2.415429 3.907720 5.502118 26 C 3.952634 3.800555 4.023853 3.177180 4.743757 27 H 5.000367 4.810814 4.796014 3.907069 5.738651 28 H 3.440000 4.178279 4.597116 2.524349 4.040988 29 C 4.306587 3.185522 4.187636 4.252203 5.123312 30 H 3.924556 2.104544 3.390386 4.308155 4.841365 31 H 5.394008 3.857959 4.652675 5.211121 6.237196 32 C 4.487050 3.865081 5.407603 4.695439 5.060907 33 H 5.345578 4.170763 5.953732 5.767587 5.920710 34 H 5.048289 4.893658 6.187655 4.863650 5.508556 11 12 13 14 15 11 C 0.000000 12 H 1.123800 0.000000 13 H 1.124351 1.807596 0.000000 14 C 1.525120 2.165561 2.161031 0.000000 15 H 2.166999 3.088089 2.433482 1.121851 0.000000 16 H 2.154540 2.423581 2.492583 1.122374 1.805625 17 C 2.552353 2.872883 3.499661 1.518945 2.169187 18 H 2.589107 2.547785 3.683107 2.171064 3.042704 19 H 3.414857 3.567630 4.261994 2.167327 2.762655 20 C 3.437197 4.033266 4.305581 2.520310 2.544445 21 H 3.155929 3.935966 3.922984 2.639035 2.460359 22 H 4.070891 4.766429 4.764867 2.879040 2.561258 23 C 5.154952 5.524372 5.964122 5.521213 5.684464 24 H 6.035290 6.487010 6.740203 6.428699 6.460063 25 H 5.590814 5.747161 6.473752 6.026978 6.365860 26 C 5.190625 5.651002 6.081501 5.118878 5.192451 27 H 6.302655 6.748301 7.193994 6.151589 6.181957 28 H 4.936663 5.597418 5.707932 4.746218 4.589054 29 C 4.750373 5.010379 5.786240 4.482240 4.802123 30 H 4.028178 4.118709 5.104092 4.012307 4.539478 31 H 5.725177 5.850533 6.796122 5.437271 5.829035 32 C 4.606975 4.991606 5.593637 3.863880 4.047988 33 H 4.991293 5.182736 6.019919 4.127510 4.491909 34 H 5.499007 5.999284 6.406853 4.670072 4.630391 16 17 18 19 20 16 H 0.000000 17 C 2.163410 0.000000 18 H 2.760076 1.121744 0.000000 19 H 2.288505 1.122240 1.802013 0.000000 20 C 3.386919 1.517265 2.169678 2.159540 0.000000 21 H 3.696877 2.164330 2.637327 3.079326 1.124442 22 H 3.562390 2.157806 3.080886 2.398058 1.122396 23 C 6.585599 4.900587 4.489725 5.848791 4.175881 24 H 7.522932 5.891048 5.567226 6.847801 5.026920 25 H 7.019797 5.287589 4.663881 6.163942 4.761936 26 C 6.160253 4.231736 4.032863 5.029787 3.192026 27 H 7.169725 5.166593 4.985695 5.849418 4.023928 28 H 5.820764 4.049191 4.134394 4.878795 2.799683 29 C 5.384919 3.287187 2.936313 3.911483 2.535837 30 H 4.880080 2.940638 2.272317 3.679274 2.697863 31 H 6.252764 4.122871 3.659866 4.555414 3.474994 32 C 4.656694 2.532301 2.665585 2.896637 1.515666 33 H 4.701880 2.632201 2.657354 2.592566 2.163727 34 H 5.463744 3.450523 3.752454 3.709079 2.159374 21 22 23 24 25 21 H 0.000000 22 H 1.808605 0.000000 23 C 3.528337 5.084826 0.000000 24 H 4.280181 5.820751 1.125947 0.000000 25 H 4.296680 5.755535 1.123323 1.807243 0.000000 26 C 2.776001 3.973175 1.524966 2.160395 2.175555 27 H 3.727864 4.657887 2.156467 2.364153 2.577333 28 H 2.166704 3.378374 2.166170 2.568717 3.098026 29 C 2.640945 3.454141 2.541260 3.478634 2.713672 30 H 2.738043 3.780869 2.568908 3.668714 2.554186 31 H 3.731969 4.297103 3.088905 3.920859 2.920021 32 C 2.165995 2.159927 3.798399 4.651720 4.178066 33 H 3.077351 2.652234 4.658577 5.576087 4.834284 34 H 2.653830 2.331284 4.157599 4.802211 4.647233 26 27 28 29 30 26 C 0.000000 27 H 1.122180 0.000000 28 H 1.123059 1.805939 0.000000 29 C 1.517829 2.163880 2.176736 0.000000 30 H 2.174308 3.025497 2.804361 1.121619 0.000000 31 H 2.162240 2.300059 3.028507 1.122678 1.801974 32 C 2.531916 3.086939 2.562602 1.516697 2.158479 33 H 3.471593 3.916656 3.661041 2.158074 2.574621 34 H 2.683515 2.901468 2.521125 2.158873 3.082903 31 32 33 34 31 H 0.000000 32 C 2.158281 0.000000 33 H 2.370583 1.122464 0.000000 34 H 2.578640 1.122448 1.807425 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8883031 0.7505423 0.5026561 Leave Link 202 at Wed May 5 14:38:01 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:38:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 443.966978308 ECS= 5.596334247 EG= 0.628259212 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.191571767 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 526.1996010095 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:38:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:38:02 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:38:02 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:38:02 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.147784502662148 DIIS: error= 1.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.147784502662148 IErMin= 1 ErrMin= 1.46D-03 ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 6.46D-05 BMatP= 6.46D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.94D-04 MaxDP=2.59D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.147565528763948 Delta-E= -0.000218973898 Rises=F Damp=F DIIS: error= 5.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.147565528763948 IErMin= 2 ErrMin= 5.13D-04 ErrMax= 5.13D-04 EMaxC= 1.00D-01 BMatC= 9.15D-06 BMatP= 6.46D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 Coeff-Com: -0.478D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.476D+00 0.148D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=2.00D-03 DE=-2.19D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.147514508057498 Delta-E= -0.000051020706 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.147514508057498 IErMin= 3 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 9.15D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.223D+00-0.835D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.223D+00-0.834D+00 0.161D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=9.05D-04 DE=-5.10D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.147509055738397 Delta-E= -0.000005452319 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.147509055738397 IErMin= 4 ErrMin= 3.72D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 7.06D-08 BMatP= 5.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D+00 0.528D+00-0.116D+01 0.177D+01 Coeff: -0.137D+00 0.528D+00-0.116D+01 0.177D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=4.08D-04 DE=-5.45D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.147507741061872 Delta-E= -0.000001314677 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.147507741061872 IErMin= 5 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 7.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-02-0.269D-01 0.103D+00-0.585D+00 0.150D+01 Coeff: 0.583D-02-0.269D-01 0.103D+00-0.585D+00 0.150D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=3.07D-04 DE=-1.31D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.147507019662044 Delta-E= -0.000000721400 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.147507019662044 IErMin= 6 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.143D-01 0.467D-01 0.429D-01-0.126D+01 0.218D+01 Coeff: 0.288D-02-0.143D-01 0.467D-01 0.429D-01-0.126D+01 0.218D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=4.06D-04 DE=-7.21D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.147506294766913 Delta-E= -0.000000724895 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.147506294766913 IErMin= 7 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.668D-01-0.134D+00 0.258D+00-0.495D+00-0.153D+00 Coeff-Com: 0.147D+01 Coeff: -0.180D-01 0.668D-01-0.134D+00 0.258D+00-0.495D+00-0.153D+00 Coeff: 0.147D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=3.01D-04 DE=-7.25D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.147505919414812 Delta-E= -0.000000375352 Rises=F Damp=F DIIS: error= 8.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.147505919414812 IErMin= 8 ErrMin= 8.84D-06 ErrMax= 8.84D-06 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.453D-01-0.961D-01 0.183D+00-0.339D+00 0.259D-01 Coeff-Com: -0.328D+00 0.152D+01 Coeff: -0.118D-01 0.453D-01-0.961D-01 0.183D+00-0.339D+00 0.259D-01 Coeff: -0.328D+00 0.152D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=2.96D-04 DE=-3.75D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.147505704649802 Delta-E= -0.000000214765 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.147505704649802 IErMin= 9 ErrMin= 4.30D-06 ErrMax= 4.30D-06 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 6.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.959D-02 0.353D-01-0.709D-01 0.105D+00-0.168D+00 0.271D+00 Coeff-Com: -0.564D+00 0.293D+00 0.111D+01 Coeff: -0.959D-02 0.353D-01-0.709D-01 0.105D+00-0.168D+00 0.271D+00 Coeff: -0.564D+00 0.293D+00 0.111D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.51D-06 MaxDP=1.21D-04 DE=-2.15D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.147505650962785 Delta-E= -0.000000053687 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.147505650962785 IErMin=10 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-03 0.223D-02-0.384D-02 0.609D-02-0.204D-01 0.623D-02 Coeff-Com: 0.701D-01-0.338D+00-0.931D-01 0.137D+01 Coeff: -0.559D-03 0.223D-02-0.384D-02 0.609D-02-0.204D-01 0.623D-02 Coeff: 0.701D-01-0.338D+00-0.931D-01 0.137D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.25D-06 MaxDP=1.18D-04 DE=-5.37D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.147505631808258 Delta-E= -0.000000019155 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.147505631808258 IErMin=11 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 4.54D-10 BMatP= 7.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.512D-02-0.993D-02 0.137D-01-0.274D-01 0.849D-01 Coeff-Com: -0.456D-01-0.131D+00-0.179D+00 0.522D+00 0.769D+00 Coeff: -0.137D-02 0.512D-02-0.993D-02 0.137D-01-0.274D-01 0.849D-01 Coeff: -0.456D-01-0.131D+00-0.179D+00 0.522D+00 0.769D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.40D-05 DE=-1.92D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.147505629715965 Delta-E= -0.000000002092 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.147505629715965 IErMin=12 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 4.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04 0.654D-04-0.144D-03-0.565D-03 0.226D-02-0.129D-01 Coeff-Com: 0.662D-02 0.410D-01 0.325D-01-0.216D+00-0.151D+00 0.130D+01 Coeff: -0.315D-04 0.654D-04-0.144D-03-0.565D-03 0.226D-02-0.129D-01 Coeff: 0.662D-02 0.410D-01 0.325D-01-0.216D+00-0.151D+00 0.130D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=7.41D-07 MaxDP=7.94D-06 DE=-2.09D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.147505629451644 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.147505629451644 IErMin=13 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 3.57D-12 BMatP= 2.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.547D-03-0.110D-02 0.136D-02-0.917D-03 0.662D-02 Coeff-Com: -0.542D-02-0.781D-02-0.816D-02 0.314D-01 0.251D-01-0.358D+00 Coeff-Com: 0.132D+01 Coeff: -0.146D-03 0.547D-03-0.110D-02 0.136D-02-0.917D-03 0.662D-02 Coeff: -0.542D-02-0.781D-02-0.816D-02 0.314D-01 0.251D-01-0.358D+00 Coeff: 0.132D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=2.44D-06 DE=-2.64D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.147505629424245 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.147505629424245 IErMin=14 ErrMin= 7.43D-08 ErrMax= 7.43D-08 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 3.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-04 0.193D-03-0.383D-03 0.621D-03-0.555D-03-0.103D-03 Coeff-Com: 0.367D-03-0.295D-03-0.274D-03 0.277D-02 0.607D-02-0.791D-02 Coeff-Com: -0.415D+00 0.141D+01 Coeff: -0.538D-04 0.193D-03-0.383D-03 0.621D-03-0.555D-03-0.103D-03 Coeff: 0.367D-03-0.295D-03-0.274D-03 0.277D-02 0.607D-02-0.791D-02 Coeff: -0.415D+00 0.141D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=1.12D-06 DE=-2.74D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.147505629418220 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.147505629418220 IErMin=15 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 5.35D-14 BMatP= 4.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.704D-05-0.236D-04 0.480D-04-0.102D-03 0.181D-04 0.136D-03 Coeff-Com: -0.248D-03 0.140D-03-0.310D-04-0.354D-03-0.227D-02 0.265D-02 Coeff-Com: 0.173D+00-0.805D+00 0.163D+01 Coeff: 0.704D-05-0.236D-04 0.480D-04-0.102D-03 0.181D-04 0.136D-03 Coeff: -0.248D-03 0.140D-03-0.310D-04-0.354D-03-0.227D-02 0.265D-02 Coeff: 0.173D+00-0.805D+00 0.163D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=4.49D-07 DE=-6.03D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.147505629417651 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.60D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.147505629417651 IErMin=16 ErrMin= 9.60D-09 ErrMax= 9.60D-09 EMaxC= 1.00D-01 BMatC= 5.57D-15 BMatP= 5.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.23D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.753D-06 0.400D-06 0.156D-04 0.436D-04-0.900D-04 0.139D-03 Coeff-Com: -0.179D-03 0.637D-04 0.262D-03 0.600D-03-0.751D-03-0.517D-01 Coeff-Com: 0.260D+00-0.781D+00 0.157D+01 Coeff: -0.753D-06 0.400D-06 0.156D-04 0.436D-04-0.900D-04 0.139D-03 Coeff: -0.179D-03 0.637D-04 0.262D-03 0.600D-03-0.751D-03-0.517D-01 Coeff: 0.260D+00-0.781D+00 0.157D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=1.49D-07 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=7.05D-09 MaxDP=1.49D-07 DE=-5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.147505629418 A.U. after 17 cycles Convg = 0.7050D-08 -V/T = 1.0028 KE=-5.225600685123D+01 PE=-9.486170671157D+02 EE= 4.748209785868D+02 Leave Link 502 at Wed May 5 14:38:02 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:38:03 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:38:03 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:38:04 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.10303169D-01 4.44291360D-01 5.50302771D-01 Cartesian Forces: Max 0.092311363 RMS 0.021479898 Leave Link 716 at Wed May 5 14:38:04 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:38:04 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.4579415799 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 14:38:05 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.808D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 14:38:05 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:38:05 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.886637779066 Leave Link 401 at Wed May 5 14:38:06 2010, MaxMem= 117964800 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:38:08 2010, MaxMem= 117964800 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000019 CU -0.000038 UV -0.000039 TOTAL -230.568349 ITN= 1 MaxIt= 64 E= -230.5682525806 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5683830648 DE=-1.30D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5683877499 DE=-4.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5683804642 DE= 7.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5683748048 DE= 5.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5683710585 DE= 3.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5683687156 DE= 2.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5683673602 DE= 1.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5683665751 DE= 7.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5683661467 DE= 4.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5683659153 DE= 2.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5683657983 DE= 1.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5683657421 DE= 5.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5683657187 DE= 2.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5683657116 DE= 7.17D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5686220285 ( 9) 0.8390923 ( 1)-0.2469622 ( 22)-0.2421466 ( 20)-0.1855636 ( 64)-0.1419871 ( 38) 0.1067744 ( 2) 0.1026738 ( 6) 0.0940503 ( 23)-0.0930138 ( 21) 0.0782361 ( 78) 0.0772988 ( 14) 0.0751163 ( 152)-0.0728081 ( 131) 0.0713891 ( 7) 0.0705103 ( 68) 0.0656889 ( 53) 0.0655623 ( 96) 0.0529061 ( 5)-0.0524487 ( 45)-0.0487994 ( 4)-0.0450438 ( 19) 0.0417836 ( 109)-0.0407033 ( 26) 0.0393802 ( 106) 0.0390124 ( 11) 0.0374021 ( 81) 0.0356016 ( 13)-0.0334103 ( 47) 0.0332423 ( 48)-0.0308497 ( 77)-0.0307827 ( 128)-0.0307427 ( 43) 0.0303002 ( 108) 0.0292766 ( 154) 0.0257499 ( 56) 0.0246808 ( 166) 0.0238981 ( 105) 0.0234136 ( 168) 0.0219216 ( 46)-0.0217266 ( 52)-0.0213771 ( 17)-0.0213593 ( 36) 0.0213032 ( 69) 0.0212175 ( 66)-0.0203519 ( 75) 0.0198978 ( 28)-0.0185872 ( 101) 0.0185068 ( 100)-0.0184910 ( 169) 0.0177377 ( ( 2) EIGENVALUE -230.5683657121 ( 1) 0.8167188 ( 9) 0.2534941 ( 14)-0.2445723 ( 5) 0.2271419 ( 13) 0.1627357 ( 4) 0.1428928 ( 11)-0.1340521 ( 47)-0.1044650 ( 52) 0.0871281 ( 17) 0.0727261 ( 30) 0.0725730 ( 69)-0.0658607 ( 20)-0.0649935 ( 101)-0.0624712 ( 28) 0.0612264 ( 41) 0.0548427 ( 73) 0.0502375 ( 37) 0.0479797 ( 22)-0.0461976 ( 64)-0.0434526 ( 67) 0.0409387 ( 125)-0.0370741 ( 49) 0.0365204 ( 59)-0.0362525 ( 58) 0.0352670 ( 57) 0.0344293 ( 32) 0.0338225 ( 38) 0.0334593 ( 88)-0.0325886 ( 80)-0.0316350 ( 65)-0.0304444 ( 24) 0.0300254 ( 29)-0.0292312 ( 23)-0.0277020 ( 91)-0.0275958 ( 7) 0.0271881 ( 55) 0.0267820 ( 63) 0.0243279 ( 112)-0.0241280 ( 12)-0.0237666 ( 78) 0.0231898 ( 25)-0.0228318 ( 162) 0.0227576 ( 123) 0.0226897 ( 160)-0.0225047 ( 152)-0.0221847 ( 115) 0.0220613 ( 3)-0.0219723 ( 2) 0.0211500 ( 131) 0.0209291 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193453D+01 2 0.120908D-02 0.176652D+01 3 -0.217085D-02 0.119657D+00 0.173945D+01 4 -0.238993D-01 -0.290061D+00 0.159553D+00 0.150007D+00 5 0.656387D-01 -0.570052D+00 0.372028D+00 0.835571D-01 0.333199D+00 6 -0.763305D-03 -0.620306D-01 -0.611714D-01 0.305427D-03 0.321484D-01 6 6 0.762919D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191922D+01 2 -0.120909D-02 0.104865D+01 3 0.217076D-02 -0.119657D+00 0.182088D+01 4 0.238990D-01 0.290061D+00 -0.159553D+00 0.136345D+00 5 -0.656385D-01 0.570053D+00 -0.372028D+00 -0.835573D-01 0.980194D+00 6 0.763126D-03 0.620307D-01 0.611714D-01 -0.305517D-03 -0.321484D-01 6 6 0.947154D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192687D+01 2 -0.655653D-08 0.140759D+01 3 -0.402933D-07 0.688450D-07 0.178016D+01 4 -0.142271D-06 0.758841D-07 0.114449D-06 0.143176D+00 5 0.677056D-07 0.444390D-06 0.163048D-06 -0.111985D-06 0.656696D+00 6 -0.896319D-07 0.583608D-07 0.749533D-08 -0.449817D-07 0.137265D-07 6 6 0.855036D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed May 5 14:44:15 2010, MaxMem= 117964800 cpu: 366.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:44:15 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 14:44:15 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0002563 Derivative Coupling 0.0406320281 -0.0096909553 0.0393972516 -0.0540428988 -0.0548045930 -0.0080091747 -0.0114851053 0.0509928717 -0.0014405736 0.0414299599 -0.0064321367 0.0038005730 -0.0300922426 -0.0271773594 -0.0056915284 0.0072688211 0.0387786572 -0.0215300039 0.0047569535 -0.0051342702 -0.0034618882 0.0006750103 0.0021959023 -0.0011428868 0.0038105185 -0.0007952506 -0.0029032361 0.0002765408 0.0005271584 -0.0008700009 -0.0041695711 0.0064861367 0.0058420301 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009399857 0.0050538388 -0.0039905621 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference 0.0187552437 -0.0240706376 0.0227958298 -0.0476131336 0.0601018213 0.0060303027 0.0637807820 0.0079508663 -0.0927290980 0.0534107890 -0.0660838942 0.1210714608 -0.0660117935 -0.0447819258 -0.0333800076 -0.0072260400 0.0525323592 -0.0235072902 -0.0054664868 0.0224100248 0.0002405752 -0.0007395742 0.0023679587 -0.0032249236 0.0089637506 -0.0055712855 -0.0151524787 0.0004953652 0.0006586825 -0.0005705898 -0.0032941703 0.0004241862 -0.0010534761 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0150547321 -0.0059381558 0.0194796954 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0360357195 -0.0038132218 -0.0249961435 0.0478481518 0.0231253017 0.0029102840 -0.0024974125 -0.0387874572 0.0146741507 -0.0321270527 0.0318907819 -0.0122919781 0.0268390657 0.0225092064 0.0038614926 -0.0026130774 -0.0299546417 0.0133207947 -0.0014526657 -0.0020103355 0.0026089979 -0.0005407240 -0.0016555412 0.0020066209 -0.0038412079 0.0012786200 0.0042197228 -0.0004854413 -0.0005542870 0.0009841754 0.0069256140 0.0068104911 -0.0033524264 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0020195304 -0.0088389168 -0.0039456910 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0172804758 -0.0278838594 -0.0022003136 0.0002350182 0.0832271229 0.0089405866 0.0612833695 -0.0308365910 -0.0780549473 0.0212837363 -0.0341931123 0.1087794827 -0.0391727278 -0.0222727194 -0.0295185150 -0.0098391174 0.0225777175 -0.0101864955 -0.0069191526 0.0203996893 0.0028495731 -0.0012802982 0.0007124175 -0.0012183026 0.0051225428 -0.0042926655 -0.0109327559 0.0000099239 0.0001043955 0.0004135856 0.0036314437 0.0072346773 -0.0044059025 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0170742625 -0.0147770726 0.0155340044 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos= 0.314 and it is: 1.251 rad or : 71.69 degrees. The length**2 of DerCp is:0.0177 and GrDif is:0.0544 But the length of DerCp is:0.1331 and GrDif is:0.2332 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1331) and UGrDif(L=0.2332) is 71.69 degs Angle of Force (L=0.1935) and UGrDif(L=0.2332) is 26.82 degs Angle of Force (L=0.1935) and DerCp (L=0.1331) is 96.86 degs Projected Gradient of iVec State. -0.0071375361 -0.0135234515 0.0036867837 0.0061526184 -0.0035733650 -0.0013873227 -0.0007326751 -0.0047616532 0.0004119354 0.0022687014 0.0182410170 0.0075673461 -0.0020574665 -0.0014550884 -0.0046082902 0.0010351830 0.0026051224 -0.0039428009 0.0008288273 -0.0020988743 0.0004112033 -0.0002117874 0.0001009610 0.0008059314 -0.0000951352 -0.0000352746 0.0001688475 -0.0002358877 -0.0001196406 0.0003411148 0.0037632212 0.0110540457 0.0002633093 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0035780633 -0.0064337984 -0.0037180578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00310 MAX= 0.01824 Leave Link 1003 at Wed May 5 14:45:41 2010, MaxMem= 117964800 cpu: 85.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.108779483 RMS 0.019156349 Leave Link 716 at Wed May 5 14:45:41 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:45:42 2010, MaxMem= 117964800 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.364163326 ECS= 2.202684462 EG= 0.231080684 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.797928472 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.0823503065 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:45:44 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:45:45 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:45:45 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:45:46 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.218794469921292 DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.218794469921292 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D-01 BMatC= 4.61D-05 BMatP= 4.61D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.19D-04 MaxDP=2.62D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.218638466029034 Delta-E= -0.000156003892 Rises=F Damp=F DIIS: error= 5.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.218638466029034 IErMin= 2 ErrMin= 5.12D-04 ErrMax= 5.12D-04 EMaxC= 1.00D-01 BMatC= 6.60D-06 BMatP= 4.61D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.12D-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= 0.252 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=2.02D-03 DE=-1.56D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.218599377134765 Delta-E= -0.000039088894 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.218599377134765 IErMin= 3 ErrMin= 1.36D-04 ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 6.60D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.249D+00-0.953D+00 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.249D+00-0.952D+00 0.170D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=9.92D-04 DE=-3.91D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.218593859807072 Delta-E= -0.000005517328 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.218593859807072 IErMin= 4 ErrMin= 3.72D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D+00 0.736D+00-0.145D+01 0.190D+01 Coeff: -0.189D+00 0.736D+00-0.145D+01 0.190D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.23D-05 MaxDP=4.75D-04 DE=-5.52D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.218592419541480 Delta-E= -0.000001440266 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.218592419541480 IErMin= 5 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 6.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D+00-0.477D+00 0.993D+00-0.176D+01 0.212D+01 Coeff: 0.120D+00-0.477D+00 0.993D+00-0.176D+01 0.212D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.95D-05 MaxDP=4.54D-04 DE=-1.44D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.218591422693322 Delta-E= -0.000000996848 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.218591422693322 IErMin= 6 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-01 0.247D+00-0.551D+00 0.129D+01-0.315D+01 0.323D+01 Coeff: -0.608D-01 0.247D+00-0.551D+00 0.129D+01-0.315D+01 0.323D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=7.52D-04 DE=-9.97D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.218590435651080 Delta-E= -0.000000987042 Rises=F Damp=F DIIS: error= 6.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.218590435651080 IErMin= 7 ErrMin= 6.89D-06 ErrMax= 6.89D-06 EMaxC= 1.00D-01 BMatC= 4.64D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.514D-01-0.103D+00 0.132D+00 0.250D+00-0.883D+00 Coeff-Com: 0.157D+01 Coeff: -0.131D-01 0.514D-01-0.103D+00 0.132D+00 0.250D+00-0.883D+00 Coeff: 0.157D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=2.89D-04 DE=-9.87D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.218590272011056 Delta-E= -0.000000163640 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.218590272011056 IErMin= 8 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 9.81D-10 BMatP= 4.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-02 0.344D-01-0.638D-01 0.918D-01-0.174D+00 0.196D+00 Coeff-Com: -0.645D+00 0.157D+01 Coeff: -0.906D-02 0.344D-01-0.638D-01 0.918D-01-0.174D+00 0.196D+00 Coeff: -0.645D+00 0.157D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=1.54D-04 DE=-1.64D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.218590239797223 Delta-E= -0.000000032214 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.218590239797223 IErMin= 9 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 9.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.373D-02 0.548D-02-0.758D-02 0.642D-01-0.926D-01 Coeff-Com: 0.168D+00-0.594D+00 0.146D+01 Coeff: 0.104D-02-0.373D-02 0.548D-02-0.758D-02 0.642D-01-0.926D-01 Coeff: 0.168D+00-0.594D+00 0.146D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.24D-06 MaxDP=3.15D-05 DE=-3.22D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.218590237584550 Delta-E= -0.000000002213 Rises=F Damp=F DIIS: error= 5.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.218590237584550 IErMin=10 ErrMin= 5.09D-07 ErrMax= 5.09D-07 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.676D-02-0.123D-01 0.161D-01-0.281D-01 0.329D-01 Coeff-Com: -0.510D-01 0.146D+00-0.578D+00 0.147D+01 Coeff: -0.180D-02 0.676D-02-0.123D-01 0.161D-01-0.281D-01 0.329D-01 Coeff: -0.510D-01 0.146D+00-0.578D+00 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=7.85D-06 DE=-2.21D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.218590237388284 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.218590237388284 IErMin=11 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 1.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-03-0.271D-02 0.500D-02-0.674D-02 0.105D-01-0.115D-01 Coeff-Com: 0.172D-01-0.489D-01 0.179D+00-0.652D+00 0.151D+01 Coeff: 0.716D-03-0.271D-02 0.500D-02-0.674D-02 0.105D-01-0.115D-01 Coeff: 0.172D-01-0.489D-01 0.179D+00-0.652D+00 0.151D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=2.77D-06 DE=-1.96D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.218590237369838 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.70D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.218590237369838 IErMin=12 ErrMin= 4.70D-08 ErrMax= 4.70D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 1.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-03 0.109D-02-0.199D-02 0.276D-02-0.446D-02 0.494D-02 Coeff-Com: -0.732D-02 0.212D-01-0.731D-01 0.273D+00-0.837D+00 0.162D+01 Coeff: -0.289D-03 0.109D-02-0.199D-02 0.276D-02-0.446D-02 0.494D-02 Coeff: -0.732D-02 0.212D-01-0.731D-01 0.273D+00-0.837D+00 0.162D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.21D-08 MaxDP=6.48D-07 DE=-1.84D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.218590237368716 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.02D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.218590237368716 IErMin=13 ErrMin= 9.02D-09 ErrMax= 9.02D-09 EMaxC= 1.00D-01 BMatC= 7.60D-15 BMatP= 1.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.435D-03 0.805D-03-0.116D-02 0.184D-02-0.201D-02 Coeff-Com: 0.266D-02-0.734D-02 0.266D-01-0.102D+00 0.334D+00-0.804D+00 Coeff-Com: 0.155D+01 Coeff: 0.115D-03-0.435D-03 0.805D-03-0.116D-02 0.184D-02-0.201D-02 Coeff: 0.266D-02-0.734D-02 0.266D-01-0.102D+00 0.334D+00-0.804D+00 Coeff: 0.155D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.26D-07 DE=-1.12D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.218590237368630 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.83D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.218590237368630 IErMin=14 ErrMin= 2.83D-09 ErrMax= 2.83D-09 EMaxC= 1.00D-01 BMatC= 6.30D-16 BMatP= 7.60D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-04 0.167D-03-0.312D-03 0.464D-03-0.713D-03 0.767D-03 Coeff-Com: -0.949D-03 0.255D-02-0.945D-02 0.370D-01-0.124D+00 0.313D+00 Coeff-Com: -0.820D+00 0.160D+01 Coeff: -0.441D-04 0.167D-03-0.312D-03 0.464D-03-0.713D-03 0.767D-03 Coeff: -0.949D-03 0.255D-02-0.945D-02 0.370D-01-0.124D+00 0.313D+00 Coeff: -0.820D+00 0.160D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.68D-09 MaxDP=2.71D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.68D-09 MaxDP=2.71D-08 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.218590237369 A.U. after 15 cycles Convg = 0.5675D-08 -V/T = 1.0117 KE=-1.864593346751D+01 PE=-2.006484951413D+02 EE= 9.943066853970D+01 Leave Link 502 at Wed May 5 14:45:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:45:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:45:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:45:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.71991449D-01 2.64639270D-01 5.55334122D-01 Cartesian Forces: Max 0.104821774 RMS 0.022848620 Leave Link 716 at Wed May 5 14:45:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.218590237369 ONIOM: gridpoint 2 method: high system: model energy: -230.568365712084 ONIOM: gridpoint 3 method: low system: real energy: 0.147505629418 ONIOM: extrapolated energy = -230.639450320035 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=0.1329) and UGrDif(L=0.2348) is 72.53 degs Angle of Force (L=0.1824) and UGrDif(L=0.2348) is 29.65 degs Angle of Force (L=0.1824) and DerCp (L=0.1329) is 102.18 degs Conical Intersection: SCoef= 0.00218347 EDif= -0.00025632 (' Scaled Projected Gradient of iVec State. ') 0.0002612187 0.0004454514 -0.0001762763 0.0001163121 -0.0003826476 -0.0001517898 0.0002973930 -0.0004068250 -0.0003561086 -0.0000718226 0.0002860519 0.0007096084 -0.0004620902 -0.0002447523 0.0000931554 0.0003308421 0.0000337615 -0.0003836573 -0.0000702579 0.0001624562 0.0001024102 -0.0000984524 0.0000054006 -0.0000730090 0.0001033870 -0.0000429975 -0.0000974607 -0.0000547224 0.0000321260 -0.0000193398 0.0001623748 -0.0002050172 -0.0001214376 0.0000267666 -0.0001029247 0.0000095369 0.0000942787 0.0000804326 0.0000712335 -0.0003742644 -0.0000330357 0.0000528987 -0.0000207053 -0.0000399112 0.0000539976 -0.0000418394 0.0000383925 0.0000124535 -0.0000101307 0.0001148716 0.0001636697 0.0000060634 0.0000056732 0.0000482917 0.0000251584 0.0000309239 0.0000131121 0.0000775816 0.0001923758 0.0001308788 0.0000065649 0.0000808794 0.0001148449 -0.0000582207 0.0000261875 0.0000011762 0.0002104517 0.0001156741 -0.0004552357 0.0000788545 -0.0000750382 0.0000464629 0.0001567234 -0.0001060749 -0.0000444464 -0.0002807859 0.0001788433 0.0000482374 -0.0000483537 0.0000375194 0.0000113848 -0.0001716873 0.0000429945 0.0000498429 -0.0002655098 -0.0000314950 0.0001338711 0.0000074564 -0.0000752594 0.0000596551 -0.0000228255 0.0000343458 0.0000951809 0.0000636939 -0.0001549145 -0.0001500911 0.0000018802 -0.0000455488 0.0000496588 0.0000246668 0.0000020810 -0.0000427093 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 14:45:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261219 -0.000445451 0.000176276 2 6 -0.000116312 0.000382648 0.000151790 3 6 -0.000297393 0.000406825 0.000356109 4 6 0.000071823 -0.000286052 -0.000709608 5 6 0.000462090 0.000244752 -0.000093155 6 6 -0.000330842 -0.000033761 0.000383657 7 1 0.000070258 -0.000162456 -0.000102410 8 1 0.000098452 -0.000005401 0.000073009 9 1 -0.000103387 0.000042998 0.000097461 10 1 0.000054722 -0.000032126 0.000019340 11 6 -0.000162375 0.000205017 0.000121438 12 1 -0.000026767 0.000102925 -0.000009537 13 1 -0.000094279 -0.000080433 -0.000071233 14 6 0.000374264 0.000033036 -0.000052899 15 1 0.000020705 0.000039911 -0.000053998 16 1 0.000041839 -0.000038392 -0.000012454 17 6 0.000010131 -0.000114872 -0.000163670 18 1 -0.000006063 -0.000005673 -0.000048292 19 1 -0.000025158 -0.000030924 -0.000013112 20 6 -0.000077582 -0.000192376 -0.000130879 21 1 -0.000006565 -0.000080879 -0.000114845 22 1 0.000058221 -0.000026188 -0.000001176 23 6 -0.000210452 -0.000115674 0.000455236 24 1 -0.000078855 0.000075038 -0.000046463 25 1 -0.000156723 0.000106075 0.000044446 26 6 0.000280786 -0.000178843 -0.000048237 27 1 0.000048354 -0.000037519 -0.000011385 28 1 0.000171687 -0.000042994 -0.000049843 29 6 0.000265510 0.000031495 -0.000133871 30 1 -0.000007456 0.000075259 -0.000059655 31 1 0.000022826 -0.000034346 -0.000095181 32 6 -0.000063694 0.000154915 0.000150091 33 1 -0.000001880 0.000045549 -0.000049659 34 1 -0.000024667 -0.000002081 0.000042709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709608 RMS 0.000174482 Leave Link 716 at Wed May 5 14:45:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000784125 RMS 0.000121952 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00472 0.00507 0.00538 0.00708 0.00873 Eigenvalues --- 0.01203 0.01415 0.01424 0.01523 0.01618 Eigenvalues --- 0.01907 0.01980 0.02212 0.02591 0.02925 Eigenvalues --- 0.03578 0.03633 0.03678 0.04113 0.04424 Eigenvalues --- 0.04553 0.04793 0.04837 0.04930 0.04985 Eigenvalues --- 0.05159 0.05278 0.05982 0.06175 0.06351 Eigenvalues --- 0.06761 0.07675 0.08051 0.08323 0.08459 Eigenvalues --- 0.08481 0.08533 0.08553 0.08561 0.09134 Eigenvalues --- 0.09451 0.09616 0.11973 0.12251 0.12317 Eigenvalues --- 0.12418 0.12657 0.12795 0.13940 0.14424 Eigenvalues --- 0.15558 0.15653 0.15923 0.17841 0.20666 Eigenvalues --- 0.21372 0.21865 0.22059 0.22317 0.23267 Eigenvalues --- 0.24280 0.25636 0.27254 0.29200 0.29466 Eigenvalues --- 0.29843 0.30303 0.30534 0.30598 0.30823 Eigenvalues --- 0.31157 0.31191 0.31208 0.31251 0.31277 Eigenvalues --- 0.31284 0.31285 0.31293 0.31311 0.31313 Eigenvalues --- 0.31320 0.31355 0.31358 0.31397 0.31407 Eigenvalues --- 0.33398 0.33792 0.34825 0.35914 0.36666 Eigenvalues --- 0.36728 0.36744 0.36768 0.41568 0.43528 Eigenvalues --- 0.52788 Angle between quadratic step and forces= 62.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265740 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79977 0.00014 0.00000 0.00054 0.00054 2.80031 R2 2.63563 0.00000 0.00000 -0.00007 -0.00007 2.63556 R3 2.77002 -0.00030 0.00000 -0.00058 -0.00058 2.76944 R4 2.72494 0.00006 0.00000 0.00012 0.00012 2.72507 R5 2.03892 -0.00005 0.00000 -0.00010 -0.00010 2.03881 R6 2.78816 -0.00047 0.00000 -0.00175 -0.00175 2.78641 R7 2.03334 0.00012 0.00000 0.00048 0.00048 2.03382 R8 2.77242 -0.00021 0.00000 -0.00004 -0.00004 2.77238 R9 2.78013 -0.00010 0.00000 0.00003 0.00003 2.78017 R10 2.64649 0.00037 0.00000 0.00032 0.00032 2.64681 R11 2.02942 0.00002 0.00000 0.00008 0.00008 2.02950 R12 2.02961 -0.00005 0.00000 -0.00017 -0.00017 2.02944 R13 2.12367 -0.00008 0.00000 -0.00021 -0.00021 2.12346 R14 2.12472 0.00013 0.00000 0.00028 0.00028 2.12500 R15 2.88206 -0.00064 0.00000 -0.00170 -0.00170 2.88036 R16 2.11999 0.00003 0.00000 0.00003 0.00003 2.12002 R17 2.12098 0.00001 0.00000 0.00002 0.00002 2.12100 R18 2.87039 -0.00033 0.00000 -0.00074 -0.00074 2.86965 R19 2.11979 -0.00002 0.00000 0.00000 0.00000 2.11979 R20 2.12073 0.00001 0.00000 0.00001 0.00001 2.12073 R21 2.86722 -0.00004 0.00000 0.00005 0.00004 2.86726 R22 2.12489 0.00010 0.00000 0.00026 0.00026 2.12514 R23 2.12102 -0.00006 0.00000 -0.00014 -0.00014 2.12088 R24 2.86419 0.00030 0.00000 0.00092 0.00092 2.86511 R25 2.12773 0.00007 0.00000 -0.00011 -0.00011 2.12762 R26 2.12277 -0.00012 0.00000 -0.00020 -0.00020 2.12257 R27 2.88177 -0.00078 0.00000 -0.00165 -0.00165 2.88012 R28 2.12061 -0.00003 0.00000 -0.00018 -0.00018 2.12044 R29 2.12227 -0.00012 0.00000 -0.00028 -0.00028 2.12199 R30 2.86828 -0.00030 0.00000 -0.00076 -0.00076 2.86752 R31 2.11955 -0.00006 0.00000 -0.00026 -0.00026 2.11929 R32 2.12155 -0.00007 0.00000 -0.00020 -0.00020 2.12136 R33 2.86614 0.00016 0.00000 0.00038 0.00038 2.86652 R34 2.12115 -0.00006 0.00000 -0.00011 -0.00011 2.12104 R35 2.12112 0.00001 0.00000 0.00005 0.00005 2.12117 A1 2.01155 -0.00016 0.00000 -0.00025 -0.00025 2.01129 A2 2.08885 0.00013 0.00000 0.00043 0.00043 2.08928 A3 2.16262 0.00003 0.00000 -0.00035 -0.00034 2.16228 A4 2.11244 0.00006 0.00000 0.00063 0.00063 2.11307 A5 2.06778 -0.00002 0.00000 -0.00022 -0.00022 2.06756 A6 2.09735 -0.00005 0.00000 -0.00078 -0.00078 2.09657 A7 1.44795 0.00020 0.00000 0.00011 0.00011 1.44806 A8 2.07991 -0.00002 0.00000 -0.00055 -0.00055 2.07936 A9 2.08806 0.00004 0.00000 -0.00010 -0.00010 2.08796 A10 2.07535 0.00024 0.00000 0.00189 0.00188 2.07724 A11 2.11116 -0.00025 0.00000 -0.00147 -0.00147 2.10969 A12 2.09334 0.00002 0.00000 -0.00017 -0.00017 2.09317 A13 2.01578 -0.00007 0.00000 0.00033 0.00033 2.01611 A14 2.11022 0.00006 0.00000 -0.00017 -0.00017 2.11005 A15 2.14879 0.00001 0.00000 -0.00084 -0.00084 2.14794 A16 1.97428 0.00013 0.00000 0.00029 0.00028 1.97456 A17 2.15048 -0.00010 0.00000 0.00014 0.00014 2.15061 A18 2.15307 -0.00001 0.00000 0.00011 0.00010 2.15317 A19 1.92095 0.00001 0.00000 -0.00020 -0.00020 1.92075 A20 1.90630 0.00011 0.00000 0.00073 0.00073 1.90703 A21 1.97636 -0.00017 0.00000 -0.00096 -0.00095 1.97540 A22 1.86811 0.00001 0.00000 0.00045 0.00045 1.86855 A23 1.89770 0.00005 0.00000 0.00000 -0.00001 1.89770 A24 1.89113 0.00000 0.00000 0.00006 0.00006 1.89118 A25 1.90157 0.00003 0.00000 -0.00042 -0.00042 1.90115 A26 1.88447 -0.00001 0.00000 0.00009 0.00009 1.88455 A27 1.98893 -0.00013 0.00000 -0.00062 -0.00062 1.98831 A28 1.86988 0.00001 0.00000 0.00053 0.00053 1.87041 A29 1.91176 0.00002 0.00000 -0.00014 -0.00014 1.91162 A30 1.90345 0.00008 0.00000 0.00063 0.00063 1.90408 A31 1.91440 0.00002 0.00000 0.00003 0.00003 1.91443 A32 1.90885 -0.00002 0.00000 -0.00033 -0.00033 1.90852 A33 1.95852 -0.00007 0.00000 -0.00045 -0.00045 1.95807 A34 1.86477 0.00001 0.00000 0.00032 0.00032 1.86508 A35 1.91451 0.00003 0.00000 0.00013 0.00013 1.91465 A36 1.90035 0.00003 0.00000 0.00034 0.00034 1.90069 A37 1.90457 -0.00003 0.00000 -0.00018 -0.00018 1.90439 A38 1.89788 -0.00003 0.00000 -0.00034 -0.00034 1.89754 A39 1.97603 -0.00002 0.00000 0.00024 0.00023 1.97627 A40 1.87120 -0.00001 0.00000 -0.00014 -0.00014 1.87106 A41 1.90868 0.00010 0.00000 0.00067 0.00067 1.90935 A42 1.90259 -0.00002 0.00000 -0.00027 -0.00027 1.90232 A43 1.92584 0.00004 0.00000 -0.00014 -0.00015 1.92569 A44 1.93080 0.00016 0.00000 0.00130 0.00130 1.93210 A45 1.93845 -0.00015 0.00000 -0.00029 -0.00029 1.93817 A46 1.86623 0.00002 0.00000 0.00034 0.00034 1.86658 A47 1.88889 0.00001 0.00000 -0.00064 -0.00064 1.88825 A48 1.91176 -0.00008 0.00000 -0.00059 -0.00059 1.91117 A49 1.88738 0.00003 0.00000 0.00011 0.00011 1.88749 A50 1.89943 -0.00007 0.00000 -0.00080 -0.00080 1.89863 A51 1.97689 -0.00012 0.00000 -0.00052 -0.00052 1.97637 A52 1.86913 0.00001 0.00000 0.00049 0.00049 1.86962 A53 1.90558 0.00004 0.00000 0.00029 0.00029 1.90587 A54 1.92208 0.00011 0.00000 0.00049 0.00049 1.92256 A55 1.92025 0.00002 0.00000 -0.00044 -0.00044 1.91981 A56 1.90288 -0.00005 0.00000 -0.00013 -0.00013 1.90275 A57 1.97398 -0.00007 0.00000 -0.00033 -0.00033 1.97365 A58 1.86433 -0.00001 0.00000 0.00000 0.00000 1.86433 A59 1.90022 0.00004 0.00000 0.00015 0.00016 1.90037 A60 1.89889 0.00008 0.00000 0.00077 0.00078 1.89967 A61 1.98084 0.00010 0.00000 -0.00002 -0.00003 1.98082 A62 1.90763 -0.00007 0.00000 0.00005 0.00005 1.90768 A63 1.90179 0.00001 0.00000 0.00014 0.00014 1.90193 A64 1.89883 0.00000 0.00000 -0.00008 -0.00008 1.89875 A65 1.89992 -0.00005 0.00000 0.00022 0.00022 1.90013 A66 1.87176 0.00000 0.00000 -0.00032 -0.00032 1.87144 D1 -0.69319 -0.00008 0.00000 -0.00514 -0.00514 -0.69833 D2 2.56186 0.00003 0.00000 -0.00134 -0.00134 2.56052 D3 2.65448 -0.00007 0.00000 -0.00425 -0.00425 2.65023 D4 -0.37365 0.00004 0.00000 -0.00046 -0.00046 -0.37411 D5 -0.15356 0.00029 0.00000 0.00721 0.00721 -0.14635 D6 3.09595 0.00009 0.00000 0.00179 0.00179 3.09773 D7 2.77216 0.00028 0.00000 0.00639 0.00639 2.77854 D8 -0.26152 0.00009 0.00000 0.00097 0.00097 -0.26056 D9 -0.39856 0.00004 0.00000 0.00050 0.00050 -0.39806 D10 -2.44468 -0.00004 0.00000 -0.00036 -0.00036 -2.44504 D11 1.72947 -0.00001 0.00000 -0.00032 -0.00032 1.72915 D12 2.96792 0.00008 0.00000 0.00144 0.00144 2.96936 D13 0.92179 0.00000 0.00000 0.00058 0.00058 0.92238 D14 -1.18724 0.00003 0.00000 0.00063 0.00063 -1.18662 D15 1.24755 -0.00010 0.00000 0.00005 0.00005 1.24759 D16 -2.93927 0.00005 0.00000 -0.00010 -0.00010 -2.93937 D17 -2.00942 -0.00021 0.00000 -0.00377 -0.00377 -2.01319 D18 0.08695 -0.00006 0.00000 -0.00392 -0.00392 0.08303 D19 -1.28196 0.00018 0.00000 0.00202 0.00202 -1.27994 D20 1.94734 0.00006 0.00000 -0.00126 -0.00126 1.94608 D21 2.91285 0.00008 0.00000 0.00262 0.00262 2.91547 D22 -0.14103 -0.00004 0.00000 -0.00066 -0.00066 -0.14170 D23 0.77199 -0.00011 0.00000 0.00105 0.00105 0.77304 D24 -2.50427 -0.00014 0.00000 -0.00439 -0.00440 -2.50867 D25 -2.45640 -0.00001 0.00000 0.00423 0.00423 -2.45216 D26 0.55053 -0.00004 0.00000 -0.00121 -0.00121 0.54931 D27 1.93866 0.00015 0.00000 0.00334 0.00334 1.94200 D28 -0.12296 -0.00001 0.00000 0.00220 0.00220 -0.12076 D29 -2.24984 0.00009 0.00000 0.00225 0.00225 -2.24759 D30 -1.11433 0.00002 0.00000 -0.00008 -0.00008 -1.11441 D31 3.10724 -0.00014 0.00000 -0.00122 -0.00122 3.10603 D32 0.98036 -0.00004 0.00000 -0.00116 -0.00116 0.97919 D33 0.10768 -0.00009 0.00000 -0.00508 -0.00509 0.10259 D34 3.14118 0.00010 0.00000 0.00035 0.00035 3.14152 D35 -2.89594 -0.00006 0.00000 0.00044 0.00043 -2.89551 D36 0.13756 0.00013 0.00000 0.00587 0.00587 0.14342 D37 1.19991 0.00003 0.00000 0.00114 0.00114 1.20104 D38 -3.05811 0.00005 0.00000 0.00159 0.00159 -3.05652 D39 -0.94069 0.00007 0.00000 0.00205 0.00205 -0.93864 D40 -2.94230 -0.00004 0.00000 0.00023 0.00023 -2.94207 D41 -0.91713 -0.00002 0.00000 0.00068 0.00068 -0.91645 D42 1.20028 0.00000 0.00000 0.00115 0.00115 1.20143 D43 -0.91769 -0.00001 0.00000 0.00079 0.00079 -0.91690 D44 1.10748 0.00001 0.00000 0.00124 0.00124 1.10872 D45 -3.05829 0.00003 0.00000 0.00171 0.00171 -3.05658 D46 -0.42229 0.00001 0.00000 -0.00279 -0.00279 -0.42508 D47 -2.46208 0.00000 0.00000 -0.00299 -0.00299 -2.46508 D48 1.71033 0.00002 0.00000 -0.00290 -0.00290 1.70743 D49 -2.55731 0.00004 0.00000 -0.00171 -0.00171 -2.55901 D50 1.68609 0.00003 0.00000 -0.00192 -0.00192 1.68417 D51 -0.42469 0.00005 0.00000 -0.00182 -0.00182 -0.42651 D52 1.68454 -0.00002 0.00000 -0.00263 -0.00263 1.68192 D53 -0.35525 -0.00003 0.00000 -0.00284 -0.00284 -0.35808 D54 -2.46602 -0.00002 0.00000 -0.00274 -0.00274 -2.46876 D55 -0.74674 0.00001 0.00000 -0.00013 -0.00013 -0.74687 D56 1.28899 -0.00002 0.00000 -0.00059 -0.00059 1.28840 D57 -2.87676 -0.00008 0.00000 -0.00101 -0.00101 -2.87777 D58 1.38581 0.00002 0.00000 -0.00031 -0.00031 1.38551 D59 -2.86164 -0.00002 0.00000 -0.00076 -0.00076 -2.86240 D60 -0.74420 -0.00008 0.00000 -0.00119 -0.00119 -0.74539 D61 -2.86241 0.00006 0.00000 0.00034 0.00034 -2.86206 D62 -0.82668 0.00002 0.00000 -0.00011 -0.00011 -0.82679 D63 1.29076 -0.00003 0.00000 -0.00054 -0.00054 1.29022 D64 1.45102 0.00006 0.00000 0.00098 0.00098 1.45200 D65 -0.67183 0.00004 0.00000 0.00107 0.00107 -0.67077 D66 -2.71214 0.00008 0.00000 0.00134 0.00134 -2.71080 D67 -0.67670 0.00003 0.00000 0.00057 0.00057 -0.67613 D68 -2.79955 0.00002 0.00000 0.00066 0.00066 -2.79889 D69 1.44333 0.00005 0.00000 0.00093 0.00093 1.44426 D70 -2.71738 -0.00001 0.00000 0.00051 0.00051 -2.71687 D71 1.44295 -0.00002 0.00000 0.00060 0.00060 1.44355 D72 -0.59736 0.00001 0.00000 0.00088 0.00088 -0.59648 D73 -2.87928 0.00003 0.00000 -0.00040 -0.00040 -2.87968 D74 -0.85455 0.00002 0.00000 -0.00019 -0.00019 -0.85474 D75 1.28950 0.00003 0.00000 -0.00051 -0.00051 1.28899 D76 -0.76277 -0.00001 0.00000 -0.00118 -0.00118 -0.76395 D77 1.26196 -0.00002 0.00000 -0.00097 -0.00097 1.26099 D78 -2.87717 0.00000 0.00000 -0.00128 -0.00128 -2.87846 D79 1.26596 -0.00002 0.00000 -0.00144 -0.00145 1.26452 D80 -2.99249 -0.00003 0.00000 -0.00124 -0.00124 -2.99373 D81 -0.84844 -0.00002 0.00000 -0.00155 -0.00155 -0.85000 D82 -0.37713 0.00005 0.00000 0.00003 0.00003 -0.37710 D83 1.66202 0.00001 0.00000 -0.00029 -0.00029 1.66173 D84 -2.50624 0.00003 0.00000 0.00039 0.00039 -2.50585 D85 -2.48125 0.00006 0.00000 0.00004 0.00004 -2.48121 D86 -0.44210 0.00002 0.00000 -0.00029 -0.00029 -0.44239 D87 1.67283 0.00004 0.00000 0.00039 0.00039 1.67321 D88 1.75434 -0.00004 0.00000 -0.00101 -0.00101 1.75333 D89 -2.48970 -0.00008 0.00000 -0.00133 -0.00133 -2.49103 D90 -0.37477 -0.00006 0.00000 -0.00066 -0.00066 -0.37543 D91 1.29114 0.00008 0.00000 0.00199 0.00199 1.29313 D92 -2.86428 0.00006 0.00000 0.00198 0.00198 -2.86230 D93 -0.82993 0.00003 0.00000 0.00167 0.00167 -0.82826 D94 -0.84915 0.00008 0.00000 0.00267 0.00267 -0.84649 D95 1.27860 0.00006 0.00000 0.00266 0.00266 1.28126 D96 -2.97023 0.00003 0.00000 0.00235 0.00235 -2.96788 D97 -2.87486 0.00003 0.00000 0.00216 0.00216 -2.87271 D98 -0.74710 0.00001 0.00000 0.00214 0.00214 -0.74496 D99 1.28725 -0.00003 0.00000 0.00184 0.00184 1.28909 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.010454 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-8.822818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 14:45:49 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009853 -3.038126 -0.219310 2 6 0 1.278698 -2.612730 0.376158 3 6 0 2.329249 -2.058158 -0.441325 4 6 0 1.415905 -0.902799 -0.512850 5 6 0 0.206184 -1.001923 -1.336910 6 6 0 -0.511803 -2.198137 -1.213087 7 1 0 1.459244 -2.826910 1.418052 8 1 0 3.311623 -1.934552 -0.019443 9 1 0 -0.158624 -0.153584 -1.885214 10 1 0 -1.414670 -2.404122 -1.756899 11 6 0 -0.785465 -4.107315 0.415536 12 1 0 -0.112343 -4.749450 1.045810 13 1 0 -1.223743 -4.770283 -0.380005 14 6 0 -1.922602 -3.587303 1.287173 15 1 0 -2.703979 -3.124853 0.628253 16 1 0 -2.397855 -4.466723 1.797569 17 6 0 -1.483525 -2.581433 2.336673 18 1 0 -0.397421 -2.731952 2.573380 19 1 0 -2.052053 -2.763416 3.286984 20 6 0 -1.716304 -1.149842 1.891112 21 1 0 -1.405073 -1.043668 0.815688 22 1 0 -2.815958 -0.931157 1.941583 23 6 0 1.756328 0.370353 0.141084 24 1 0 1.964846 1.163117 -0.630712 25 1 0 2.687733 0.262469 0.759518 26 6 0 0.612602 0.855175 1.024088 27 1 0 0.796662 1.933586 1.273542 28 1 0 -0.342626 0.810398 0.435477 29 6 0 0.471799 0.062483 2.310324 30 1 0 0.955689 -0.942776 2.196215 31 1 0 1.021250 0.596168 3.130966 32 6 0 -0.971714 -0.132719 2.733583 33 1 0 -0.992874 -0.454637 3.808625 34 1 0 -1.504785 0.853130 2.671252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481859 0.000000 3 C 2.545786 1.442043 0.000000 4 C 2.584294 1.932104 1.474506 0.000000 5 C 2.332772 2.584490 2.534780 1.467080 0.000000 6 C 1.394678 2.429707 2.947335 2.425755 1.400630 7 H 2.209935 1.078894 2.192070 2.726255 3.534197 8 H 3.505713 2.179269 1.076253 2.213981 3.499895 9 H 3.334360 3.636908 3.449889 2.218975 1.073966 10 H 2.177074 3.442046 3.983385 3.437118 2.183969 11 C 1.465527 2.548745 3.825532 3.997105 3.701066 12 H 2.130648 2.636095 3.926321 4.422859 4.452277 13 H 2.121254 3.389547 4.470250 4.684317 4.142571 14 C 2.495936 3.468149 4.837791 4.646748 4.254612 15 H 2.825633 4.023373 5.255018 4.817996 4.103382 16 H 3.436750 4.356000 5.758415 5.708271 5.348908 17 C 2.985520 3.387399 4.746402 4.398214 4.341103 18 H 2.836031 2.766111 4.120337 4.019797 4.318299 19 H 4.066958 4.426004 5.795989 5.470591 5.439015 20 C 3.306279 3.661306 4.757289 3.956109 3.760048 21 H 2.644944 3.139708 4.068714 3.121342 2.689158 22 H 4.121045 4.695151 5.781136 4.892209 4.459469 23 C 3.855776 3.030210 2.562246 1.471201 2.543728 24 H 4.660379 3.967570 3.247348 2.140850 2.877326 25 H 4.373671 3.224766 2.637393 2.143435 3.485940 26 C 4.134161 3.590245 3.685352 2.469402 3.031221 27 H 5.253285 4.659040 4.606910 3.408775 3.972448 28 H 3.917988 3.788141 4.017003 2.631882 2.593657 29 C 4.030486 3.398359 3.939392 3.129444 3.808651 30 H 3.340288 2.491122 3.176060 2.748168 3.612232 31 H 5.049320 4.237013 4.638704 3.959805 4.814576 32 C 4.252781 4.095395 4.968270 4.102813 4.325722 33 H 4.885183 4.647497 5.627598 4.967717 5.311665 34 H 5.072677 5.002741 5.732674 4.663928 4.736454 6 7 8 9 10 6 C 0.000000 7 H 3.347129 0.000000 8 H 4.014081 2.508785 0.000000 9 H 2.180983 4.547058 4.323836 0.000000 10 H 1.073933 4.303307 5.057380 2.580511 0.000000 11 C 2.524334 2.771858 4.657922 4.617182 2.831296 12 H 3.430945 2.510898 4.558723 5.451149 3.879664 13 H 2.795858 3.769367 5.361057 4.971322 2.744268 14 C 3.189269 3.468747 5.642335 4.996607 3.305191 15 H 3.009148 4.247938 6.166344 4.650246 2.805481 16 H 4.215178 4.208353 6.504734 6.097558 4.225544 17 C 3.700264 3.092574 5.381746 5.047192 4.097989 18 H 3.825621 2.188837 4.595170 5.155974 4.460223 19 H 4.789838 3.978209 6.355195 6.094910 5.096676 20 C 3.490816 3.622217 5.435627 4.204704 3.869391 21 H 2.499331 3.427406 4.872201 3.104957 2.910178 22 H 4.106861 4.705882 6.511503 4.723391 4.220427 23 C 3.684472 3.455632 2.785192 2.836801 4.621177 24 H 4.215564 4.513688 3.432639 2.795819 5.041292 25 H 4.492524 3.389264 2.413072 3.907615 5.502069 26 C 3.948664 3.798653 4.019484 3.174338 4.739909 27 H 4.996653 4.808558 4.791590 3.904689 5.734918 28 H 3.434773 4.176386 4.592955 2.519668 4.035955 29 C 4.300267 3.181162 4.180976 4.248136 5.117149 30 H 3.918264 2.099778 3.382778 4.303787 4.835415 31 H 5.387874 3.852711 4.644936 5.207332 6.231106 32 C 4.478132 3.859902 5.401178 4.689865 5.051724 33 H 5.337491 4.165982 5.947516 5.762500 5.912145 34 H 5.038286 4.888627 6.181326 4.856645 5.497848 11 12 13 14 15 11 C 0.000000 12 H 1.123689 0.000000 13 H 1.124500 1.807925 0.000000 14 C 1.524219 2.164689 2.160400 0.000000 15 H 2.165912 3.087110 2.432102 1.121867 0.000000 16 H 2.153832 2.422528 2.492492 1.122386 1.805997 17 C 2.550759 2.871718 3.498412 1.518556 2.168758 18 H 2.588145 2.546574 3.682402 2.170744 3.042712 19 H 3.414019 3.567866 4.261504 2.166746 2.761248 20 C 3.433720 4.030435 4.302113 2.519626 2.543812 21 H 3.151186 3.931530 3.917936 2.638222 2.460411 22 H 4.066903 4.763540 4.760652 2.877751 2.559234 23 C 5.156117 5.524748 5.964771 5.523683 5.687542 24 H 6.036249 6.487209 6.740563 6.430942 6.462941 25 H 5.592534 5.748192 6.475087 6.029456 6.368809 26 C 5.191457 5.651357 6.081893 5.121726 5.195865 27 H 6.303316 6.748417 7.194312 6.154250 6.185361 28 H 4.937652 5.597986 5.708361 4.749893 4.593403 29 C 4.749542 5.009483 5.785185 4.483406 4.803544 30 H 4.027001 4.117632 5.102611 4.013033 4.540168 31 H 5.723682 5.848807 6.794536 5.437579 5.829829 32 C 4.604937 4.990121 5.591507 3.863993 4.047965 33 H 4.989802 5.182075 6.018531 4.127433 4.491402 34 H 5.496516 5.997488 6.404055 4.669870 4.629930 16 17 18 19 20 16 H 0.000000 17 C 2.163550 0.000000 18 H 2.759175 1.121743 0.000000 19 H 2.288928 1.122244 1.802229 0.000000 20 C 3.387471 1.517289 2.169797 2.159817 0.000000 21 H 3.696893 2.164318 2.637262 3.079516 1.124577 22 H 3.563114 2.157519 3.080804 2.398089 1.122323 23 C 6.587752 4.902071 4.492103 5.849868 4.175256 24 H 7.524946 5.892223 5.569387 6.848466 5.025957 25 H 7.021823 5.289101 4.666350 6.165195 4.761372 26 C 6.163093 4.234017 4.035831 5.031429 3.193059 27 H 7.172413 5.168646 4.988253 5.850723 4.025410 28 H 5.824712 4.052248 4.137859 4.881125 2.801501 29 C 5.386236 3.288507 2.938301 3.912723 2.536389 30 H 4.880920 2.941885 2.274711 3.681171 2.697316 31 H 6.253087 4.123342 3.660590 4.555913 3.475629 32 C 4.657638 2.532921 2.666738 2.897232 1.516151 33 H 4.702675 2.632611 2.658300 2.593150 2.164144 34 H 5.464589 3.450887 3.753485 3.709182 2.159920 21 22 23 24 25 21 H 0.000000 22 H 1.808561 0.000000 23 C 3.528314 5.083456 0.000000 24 H 4.279991 5.818829 1.125888 0.000000 25 H 4.296534 5.754357 1.123216 1.807338 0.000000 26 C 2.778497 3.973386 1.524093 2.159110 2.174274 27 H 3.731127 4.658761 2.155718 2.363147 2.575462 28 H 2.170464 3.379163 2.164697 2.566242 3.096498 29 C 2.641998 3.454365 2.539764 3.477107 2.712075 30 H 2.736645 3.780250 2.566883 3.666701 2.552780 31 H 3.733178 4.297851 3.087188 3.919442 2.917582 32 C 2.167014 2.160094 3.796886 4.649844 4.176679 33 H 3.078073 2.652650 4.657207 5.574311 4.833028 34 H 2.655353 2.331367 4.155680 4.799729 4.645515 26 27 28 29 30 26 C 0.000000 27 H 1.122086 0.000000 28 H 1.122910 1.806068 0.000000 29 C 1.517428 2.163673 2.176630 0.000000 30 H 2.173526 3.024909 2.803468 1.121479 0.000000 31 H 2.161716 2.299815 3.028484 1.122573 1.801779 32 C 2.531474 3.086825 2.562520 1.516899 2.158666 33 H 3.470851 3.915698 3.660773 2.158144 2.575858 34 H 2.682625 2.901316 2.520144 2.159231 3.082997 31 32 33 34 31 H 0.000000 32 C 2.158957 0.000000 33 H 2.370677 1.122406 0.000000 34 H 2.580353 1.122474 1.807187 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8904237 0.7500283 0.5031443 Leave Link 202 at Wed May 5 14:45:50 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:45:51 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 444.096427998 ECS= 5.598418197 EG= 0.628101534 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.322947730 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 526.3309769728 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:45:51 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:45:51 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:45:51 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:45:51 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.147527399074988 DIIS: error= 2.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.147527399074988 IErMin= 1 ErrMin= 2.87D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 6.30D-06 BMatP= 6.30D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.30D-05 MaxDP=8.42D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.147504853213945 Delta-E= -0.000022545861 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.147504853213945 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 9.61D-07 BMatP= 6.30D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.514D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.513D+00 0.151D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=6.30D-04 DE=-2.25D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.147499414747585 Delta-E= -0.000005438466 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.147499414747585 IErMin= 3 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 9.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D+00-0.786D+00 0.157D+01 Coeff: 0.219D+00-0.786D+00 0.157D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.03D-04 DE=-5.44D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.147499017905943 Delta-E= -0.000000396842 Rises=F Damp=F DIIS: error= 7.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.147499017905943 IErMin= 4 ErrMin= 7.51D-06 ErrMax= 7.51D-06 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 4.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-01 0.353D+00-0.805D+00 0.155D+01 Coeff: -0.951D-01 0.353D+00-0.805D+00 0.155D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=6.99D-05 DE=-3.97D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.147498968621790 Delta-E= -0.000000049284 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.147498968621790 IErMin= 5 ErrMin= 5.18D-06 ErrMax= 5.18D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01-0.876D-01 0.223D+00-0.777D+00 0.162D+01 Coeff: 0.232D-01-0.876D-01 0.223D+00-0.777D+00 0.162D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=6.12D-05 DE=-4.93D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.147498938520471 Delta-E= -0.000000030101 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.147498938520471 IErMin= 6 ErrMin= 4.22D-06 ErrMax= 4.22D-06 EMaxC= 1.00D-01 BMatC= 8.88D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-02-0.201D-01 0.407D-01 0.854D-01-0.129D+01 0.218D+01 Coeff: 0.579D-02-0.201D-01 0.407D-01 0.854D-01-0.129D+01 0.218D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=8.21D-05 DE=-3.01D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.147498907898580 Delta-E= -0.000000030622 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.147498907898580 IErMin= 7 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 5.55D-10 BMatP= 8.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.992D-02 0.227D-01 0.539D-04-0.206D+00-0.359D+00 Coeff-Com: 0.155D+01 Coeff: 0.271D-02-0.992D-02 0.227D-01 0.539D-04-0.206D+00-0.359D+00 Coeff: 0.155D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=6.69D-05 DE=-3.06D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.147498890838847 Delta-E= -0.000000017060 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.147498890838847 IErMin= 8 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 5.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-03-0.124D-02 0.452D-02-0.912D-03-0.563D-01-0.140D+00 Coeff-Com: -0.302D+00 0.150D+01 Coeff: 0.478D-03-0.124D-02 0.452D-02-0.912D-03-0.563D-01-0.140D+00 Coeff: -0.302D+00 0.150D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=5.72D-05 DE=-1.71D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.147498882057903 Delta-E= -0.000000008781 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.147498882057903 IErMin= 9 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-03-0.345D-02 0.111D-01-0.407D-01 0.227D-01 0.197D+00 Coeff-Com: -0.621D+00 0.190D+00 0.124D+01 Coeff: 0.951D-03-0.345D-02 0.111D-01-0.407D-01 0.227D-01 0.197D+00 Coeff: -0.621D+00 0.190D+00 0.124D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=3.15D-05 DE=-8.78D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.147498879338514 Delta-E= -0.000000002719 Rises=F Damp=F DIIS: error= 4.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.147498879338514 IErMin=10 ErrMin= 4.44D-07 ErrMax= 4.44D-07 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-03 0.363D-02-0.735D-02 0.776D-02-0.174D-01 0.348D-01 Coeff-Com: 0.555D-01-0.355D+00-0.430D-01 0.132D+01 Coeff: -0.985D-03 0.363D-02-0.735D-02 0.776D-02-0.174D-01 0.348D-01 Coeff: 0.555D-01-0.355D+00-0.430D-01 0.132D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.02D-05 DE=-2.72D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.147498878644115 Delta-E= -0.000000000694 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.147498878644115 IErMin=11 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.116D-02 0.363D-02-0.149D-01 0.183D-01 0.505D-01 Coeff-Com: -0.453D-01-0.487D-01-0.181D+00 0.185D+00 0.103D+01 Coeff: 0.303D-03-0.116D-02 0.363D-02-0.149D-01 0.183D-01 0.505D-01 Coeff: -0.453D-01-0.487D-01-0.181D+00 0.185D+00 0.103D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=4.52D-06 DE=-6.94D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.147498878565784 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.147498878565784 IErMin=12 ErrMin= 6.15D-08 ErrMax= 6.15D-08 EMaxC= 1.00D-01 BMatC= 9.27D-13 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-04-0.880D-04 0.491D-04 0.106D-02-0.385D-02-0.615D-02 Coeff-Com: 0.890D-02 0.100D-01 0.399D-01-0.105D+00-0.211D+00 0.127D+01 Coeff: 0.231D-04-0.880D-04 0.491D-04 0.106D-02-0.385D-02-0.615D-02 Coeff: 0.890D-02 0.100D-01 0.399D-01-0.105D+00-0.211D+00 0.127D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.75D-08 MaxDP=1.05D-06 DE=-7.83D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.147498878562942 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.147498878562942 IErMin=13 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 8.73D-14 BMatP= 9.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.595D-04 0.185D-03-0.658D-03 0.731D-03 0.278D-02 Coeff-Com: -0.232D-02-0.986D-03-0.115D-01 0.235D-01 0.410D-01-0.412D+00 Coeff-Com: 0.136D+01 Coeff: 0.168D-04-0.595D-04 0.185D-03-0.658D-03 0.731D-03 0.278D-02 Coeff: -0.232D-02-0.986D-03-0.115D-01 0.235D-01 0.410D-01-0.412D+00 Coeff: 0.136D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=2.22D-07 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.147498878562033 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.58D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.147498878562033 IErMin=14 ErrMin= 9.58D-09 ErrMax= 9.58D-09 EMaxC= 1.00D-01 BMatC= 8.72D-15 BMatP= 8.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-05 0.272D-04-0.723D-04 0.284D-03-0.543D-03-0.299D-03 Coeff-Com: 0.493D-03 0.573D-03 0.256D-02-0.699D-02-0.975D-02 0.104D+00 Coeff-Com: -0.559D+00 0.147D+01 Coeff: -0.846D-05 0.272D-04-0.723D-04 0.284D-03-0.543D-03-0.299D-03 Coeff: 0.493D-03 0.573D-03 0.256D-02-0.699D-02-0.975D-02 0.104D+00 Coeff: -0.559D+00 0.147D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.67D-09 MaxDP=1.01D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=6.67D-09 MaxDP=1.01D-07 DE=-9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.147498878562 A.U. after 15 cycles Convg = 0.6665D-08 -V/T = 1.0028 KE=-5.226012072375D+01 PE=-9.488708683952D+02 EE= 4.749475110247D+02 Leave Link 502 at Wed May 5 14:45:52 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:45:52 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:45:52 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:45:52 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.10442699D-01 4.42220417D-01 5.52104711D-01 Cartesian Forces: Max 0.092221009 RMS 0.021466412 Leave Link 716 at Wed May 5 14:45:52 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:45:53 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.4533348236 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 14:45:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.808D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 14:45:53 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:45:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.886817853343 Leave Link 401 at Wed May 5 14:45:54 2010, MaxMem= 117964800 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:45:56 2010, MaxMem= 117964800 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000003 CU -0.000002 UV -0.000004 TOTAL -230.568504 ITN= 1 MaxIt= 64 E= -230.5684944286 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5685076231 DE=-1.32D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5685003811 DE= 7.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5684974909 DE= 2.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5684954042 DE= 2.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5684942674 DE= 1.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5684935933 DE= 6.74D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5684932111 DE= 3.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5684929924 DE= 2.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5684928693 DE= 1.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5684928007 DE= 6.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5684927632 DE= 3.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5684927431 DE= 2.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5684927328 DE= 1.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5684927278 DE= 5.00D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5686857095 ( 9) 0.7959411 ( 1) 0.3576840 ( 22)-0.2119018 ( 20)-0.1820319 ( 64)-0.1351250 ( 5) 0.1105675 ( 14)-0.1058246 ( 38) 0.1021343 ( 2) 0.0911170 ( 23)-0.0879214 ( 6) 0.0833736 ( 13) 0.0820582 ( 78) 0.0732755 ( 7) 0.0706589 ( 21) 0.0705861 ( 152)-0.0691936 ( 131) 0.0672847 ( 68) 0.0620949 ( 53) 0.0616797 ( 4) 0.0610892 ( 11)-0.0608782 ( 96) 0.0498465 ( 47)-0.0444815 ( 45)-0.0418873 ( 52) 0.0415230 ( 19) 0.0401132 ( 30) 0.0387854 ( 109)-0.0374867 ( 106) 0.0367005 ( 26) 0.0364211 ( 81) 0.0336513 ( 17) 0.0320086 ( 128)-0.0299424 ( 43) 0.0296206 ( 69)-0.0278864 ( 41) 0.0277760 ( 101)-0.0276283 ( 77)-0.0274253 ( 48)-0.0269760 ( 28) 0.0267325 ( 108) 0.0243934 ( 154) 0.0239737 ( 166) 0.0231297 ( 56) 0.0227795 ( 105) 0.0221378 ( 73) 0.0220616 ( 46)-0.0218458 ( 37) 0.0206976 ( 168) 0.0188783 ( 67) 0.0183963 ( ( 2) EIGENVALUE -230.5684927256 ( 1) 0.7751010 ( 9)-0.3673729 ( 14)-0.2323415 ( 5) 0.2045012 ( 13) 0.1441351 ( 4) 0.1369763 ( 22) 0.1252701 ( 11)-0.1252037 ( 47)-0.1002012 ( 52) 0.0793835 ( 20) 0.0746659 ( 17) 0.0686750 ( 69)-0.0634001 ( 30) 0.0624972 ( 64) 0.0617004 ( 101)-0.0590091 ( 28) 0.0581690 ( 2)-0.0516567 ( 41) 0.0485622 ( 6)-0.0477996 ( 73) 0.0476217 ( 38)-0.0457887 ( 37) 0.0457258 ( 23) 0.0410148 ( 67) 0.0382869 ( 21)-0.0380916 ( 49) 0.0366203 ( 125)-0.0357652 ( 78)-0.0339912 ( 58) 0.0332451 ( 59)-0.0328447 ( 152) 0.0317370 ( 131)-0.0317148 ( 57) 0.0307754 ( 80)-0.0296890 ( 88)-0.0296356 ( 32) 0.0295841 ( 53)-0.0293154 ( 68)-0.0289697 ( 24) 0.0288747 ( 29)-0.0280991 ( 91)-0.0276129 ( 45) 0.0263345 ( 7)-0.0262669 ( 65)-0.0260422 ( 55) 0.0245042 ( 96)-0.0234463 ( 63) 0.0226034 ( 112)-0.0222666 ( 12)-0.0217413 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193346D+01 2 -0.821318D-02 0.168654D+01 3 -0.320131D-02 -0.197342D+00 0.174671D+01 4 0.347533D-01 -0.235174D+00 -0.253700D+00 0.144959D+00 5 0.373999D-01 0.770311D+00 0.243574D+00 -0.107729D+00 0.410046D+00 6 0.482556D-03 0.793224D-01 -0.487401D-01 -0.211867D-02 0.171089D-01 6 6 0.782909D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192035D+01 2 0.821310D-02 0.112863D+01 3 0.320138D-02 0.197341D+00 0.181498D+01 4 -0.347532D-01 0.235174D+00 0.253700D+00 0.141333D+00 5 -0.374000D-01 -0.770311D+00 -0.243573D+00 0.107729D+00 0.902076D+00 6 -0.482480D-03 -0.793224D-01 0.487401D-01 0.211851D-02 -0.171089D-01 6 6 0.926438D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192690D+01 2 -0.389053D-07 0.140758D+01 3 0.338978D-07 -0.307410D-07 0.178084D+01 4 0.356583D-07 -0.815277D-08 -0.162486D-06 0.143146D+00 5 -0.247615D-07 -0.304766D-06 0.118920D-06 -0.293154D-07 0.656061D+00 6 0.380701D-07 -0.270171D-07 0.154993D-07 -0.767993D-07 0.501548D-08 6 6 0.854673D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed May 5 14:52:03 2010, MaxMem= 117964800 cpu: 366.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:52:03 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 14:52:04 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0001930 Derivative Coupling 0.0143148580 -0.0131701961 0.0160626060 -0.0302941260 0.0232079772 0.0019861345 0.0304060280 0.0100109360 -0.0462792701 0.0315306527 -0.0334888605 0.0606432987 -0.0364719162 -0.0254638041 -0.0172024318 -0.0027457824 0.0307840725 -0.0142481649 -0.0021106950 0.0104854472 -0.0003123248 -0.0002967986 0.0014545543 -0.0017028231 0.0048900702 -0.0028754675 -0.0078926280 0.0002761941 0.0003989014 -0.0003869415 -0.0021341535 0.0009715907 0.0001605499 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0073643315 -0.0023151511 0.0091719950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0781703447 0.0163001347 -0.0752921427 0.1015241879 0.1159787988 0.0163628635 0.0306363301 -0.1004461805 -0.0082076495 -0.0758422804 0.0049107008 0.0070802138 0.0517427061 0.0484625631 0.0071395277 -0.0154999103 -0.0705484759 0.0400197107 -0.0101965486 0.0130712324 0.0069456842 -0.0014336924 -0.0041024641 0.0018752260 -0.0064450380 0.0009063250 0.0039130723 -0.0004491145 -0.0009951211 0.0016008592 0.0078894009 -0.0127811013 -0.0117539674 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0037556961 -0.0107564119 0.0103166023 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0125180081 -0.0245141430 0.0240812957 -0.0269943525 -0.0045118461 -0.0022101754 0.0138789572 0.0159071877 -0.0274810489 0.0328047529 -0.0039727654 0.0444361636 -0.0317852814 -0.0242443401 -0.0165514575 0.0009962389 0.0318332059 -0.0181740841 0.0009787663 0.0026013745 -0.0008368585 -0.0000303474 0.0015788786 -0.0004290769 0.0037891891 -0.0019538775 -0.0053072916 0.0000587532 0.0002756457 -0.0000827346 0.0014100012 0.0135057101 0.0018259679 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0076246856 -0.0065050304 0.0007293003 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0656523366 -0.0082140084 -0.0512108470 0.0745298354 0.1114669527 0.0141526882 0.0445152873 -0.0845389928 -0.0356886984 -0.0430375275 0.0009379355 0.0515163774 0.0199574247 0.0242182230 -0.0094119298 -0.0145036714 -0.0387152700 0.0218456266 -0.0092177823 0.0156726069 0.0061088256 -0.0014640399 -0.0025235855 0.0014461491 -0.0026558489 -0.0010475524 -0.0013942193 -0.0003903612 -0.0007194754 0.0015181245 0.0092994021 0.0007246088 -0.0099279995 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0113803818 -0.0172614423 0.0110459026 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.334 and it is: 1.912 rad or :109.53 degrees. The length**2 of DerCp is:0.0149 and GrDif is:0.0659 But the length of DerCp is:0.1219 and GrDif is:0.2567 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1219) and UGrDif(L=0.2567) is 109.53 degs Angle of Force (L=0.2109) and UGrDif(L=0.2567) is 21.91 degs Angle of Force (L=0.2109) and DerCp (L=0.1219) is 89.26 degs Projected Gradient of iVec State. -0.0072713397 -0.0139752662 0.0035884152 0.0060748649 -0.0031334545 -0.0012047094 -0.0010402238 -0.0042436029 0.0005237016 0.0024977188 0.0177880316 0.0072327326 -0.0016898674 -0.0015315886 -0.0047369220 0.0005880012 0.0027260381 -0.0036864130 0.0009018480 -0.0021979265 0.0003173497 -0.0000411482 0.0000975347 0.0009015099 -0.0001780347 -0.0000186010 0.0002011970 -0.0001770497 -0.0001126866 0.0003815790 0.0038412954 0.0111319364 0.0001044130 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0035060647 -0.0065304144 -0.0036228537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00308 MAX= 0.01779 Leave Link 1003 at Wed May 5 14:53:29 2010, MaxMem= 117964800 cpu: 85.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.111466953 RMS 0.020881508 Leave Link 716 at Wed May 5 14:53:29 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:53:30 2010, MaxMem= 117964800 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.361915908 ECS= 2.202986636 EG= 0.231095154 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.795997697 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.0804195321 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:53:32 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:53:32 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:53:33 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:53:34 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.218515790419730 DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.218515790419730 IErMin= 1 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 4.24D-06 BMatP= 4.24D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.34D-04 MaxDP=8.23D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.218500230161638 Delta-E= -0.000015560258 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.218500230161638 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 6.84D-07 BMatP= 4.24D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.524D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.524D+00 0.152D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.90D-05 MaxDP=6.19D-04 DE=-1.56D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.218496104332118 Delta-E= -0.000004125830 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.218496104332118 IErMin= 3 ErrMin= 2.80D-05 ErrMax= 2.80D-05 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 6.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D+00-0.891D+00 0.164D+01 Coeff: 0.251D+00-0.891D+00 0.164D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=2.04D-04 DE=-4.13D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.218495757039008 Delta-E= -0.000000347293 Rises=F Damp=F DIIS: error= 7.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.218495757039008 IErMin= 4 ErrMin= 7.02D-06 ErrMax= 7.02D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 4.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D+00 0.497D+00-0.990D+00 0.163D+01 Coeff: -0.137D+00 0.497D+00-0.990D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.94D-05 DE=-3.47D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.218495718016371 Delta-E= -0.000000039023 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.218495718016371 IErMin= 5 ErrMin= 4.68D-06 ErrMax= 4.68D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-01-0.228D+00 0.476D+00-0.118D+01 0.187D+01 Coeff: 0.619D-01-0.228D+00 0.476D+00-0.118D+01 0.187D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=6.89D-05 DE=-3.90D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.218495689865748 Delta-E= -0.000000028151 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.218495689865748 IErMin= 6 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.538D-01-0.137D+00 0.831D+00-0.317D+01 0.344D+01 Coeff: -0.141D-01 0.538D-01-0.137D+00 0.831D+00-0.317D+01 0.344D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.35D-04 DE=-2.82D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.218495654749319 Delta-E= -0.000000035116 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.218495654749319 IErMin= 7 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 6.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.561D-01-0.107D+00 0.128D+00 0.446D+00-0.124D+01 Coeff-Com: 0.173D+01 Coeff: -0.154D-01 0.561D-01-0.107D+00 0.128D+00 0.446D+00-0.124D+01 Coeff: 0.173D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=6.67D-05 DE=-3.51D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.218495647010812 Delta-E= -0.000000007739 Rises=F Damp=F DIIS: error= 5.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.218495647010812 IErMin= 8 ErrMin= 5.93D-07 ErrMax= 5.93D-07 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.533D-02 0.994D-02-0.159D-02-0.167D+00 0.300D+00 Coeff-Com: -0.693D+00 0.156D+01 Coeff: 0.140D-02-0.533D-02 0.994D-02-0.159D-02-0.167D+00 0.300D+00 Coeff: -0.693D+00 0.156D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=2.95D-05 DE=-7.74D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.218495645774866 Delta-E= -0.000000001236 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.218495645774866 IErMin= 9 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 5.81D-12 BMatP= 4.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.397D-02 0.766D-02-0.238D-01 0.110D+00-0.140D+00 Coeff-Com: 0.182D+00-0.604D+00 0.147D+01 Coeff: 0.115D-02-0.397D-02 0.766D-02-0.238D-01 0.110D+00-0.140D+00 Coeff: 0.182D+00-0.604D+00 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=6.60D-06 DE=-1.24D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.218495645682864 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.218495645682864 IErMin=10 ErrMin= 8.49D-08 ErrMax= 8.49D-08 EMaxC= 1.00D-01 BMatC= 6.25D-13 BMatP= 5.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.458D-02-0.896D-02 0.203D-01-0.541D-01 0.643D-01 Coeff-Com: -0.745D-01 0.183D+00-0.592D+00 0.146D+01 Coeff: -0.129D-02 0.458D-02-0.896D-02 0.203D-01-0.541D-01 0.643D-01 Coeff: -0.745D-01 0.183D+00-0.592D+00 0.146D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=1.61D-06 DE=-9.20D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.218495645675290 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.218495645675290 IErMin=11 ErrMin= 3.76D-08 ErrMax= 3.76D-08 EMaxC= 1.00D-01 BMatC= 7.17D-14 BMatP= 6.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-03-0.241D-02 0.480D-02-0.115D-01 0.299D-01-0.334D-01 Coeff-Com: 0.334D-01-0.848D-01 0.273D+00-0.872D+00 0.166D+01 Coeff: 0.678D-03-0.241D-02 0.480D-02-0.115D-01 0.299D-01-0.334D-01 Coeff: 0.334D-01-0.848D-01 0.273D+00-0.872D+00 0.166D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.35D-08 MaxDP=6.91D-07 DE=-7.57D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.218495645674352 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.218495645674352 IErMin=12 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 6.48D-15 BMatP= 7.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03 0.109D-02-0.219D-02 0.532D-02-0.141D-01 0.156D-01 Coeff-Com: -0.146D-01 0.375D-01-0.120D+00 0.396D+00-0.971D+00 0.167D+01 Coeff: -0.305D-03 0.109D-02-0.219D-02 0.532D-02-0.141D-01 0.156D-01 Coeff: -0.146D-01 0.375D-01-0.120D+00 0.396D+00-0.971D+00 0.167D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=1.84D-07 DE=-9.38D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.218495645674253 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.73D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.218495645674253 IErMin=13 ErrMin= 2.73D-09 ErrMax= 2.73D-09 EMaxC= 1.00D-01 BMatC= 4.32D-16 BMatP= 6.48D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.444D-03 0.896D-03-0.220D-02 0.598D-02-0.677D-02 Coeff-Com: 0.638D-02-0.165D-01 0.516D-01-0.168D+00 0.424D+00-0.901D+00 Coeff-Com: 0.161D+01 Coeff: 0.124D-03-0.444D-03 0.896D-03-0.220D-02 0.598D-02-0.677D-02 Coeff: 0.638D-02-0.165D-01 0.516D-01-0.168D+00 0.424D+00-0.901D+00 Coeff: 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=4.54D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.46D-09 MaxDP=4.54D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.218495645674 A.U. after 14 cycles Convg = 0.5457D-08 -V/T = 1.0117 KE=-1.864634160556D+01 PE=-2.006428875707D+02 EE= 9.942730528984D+01 Leave Link 502 at Wed May 5 14:53:35 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:53:35 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:53:35 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:53:35 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.71527742D-01 2.63497225D-01 5.57906293D-01 Cartesian Forces: Max 0.104673084 RMS 0.022839239 Leave Link 716 at Wed May 5 14:53:36 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.218495645674 ONIOM: gridpoint 2 method: high system: model energy: -230.568492725631 ONIOM: gridpoint 3 method: low system: real energy: 0.147498878562 ONIOM: extrapolated energy = -230.639489492743 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=0.2566) is 108.61 degs Angle of Force (L=0.2162) and UGrDif(L=0.2566) is 15.64 degs Angle of Force (L=0.2162) and DerCp (L=0.1224) is 92.96 degs Conical Intersection: SCoef= 0.00150400 EDif= -0.00019298 (' Scaled Projected Gradient of iVec State. ') -0.0001989181 0.0000762678 -0.0001839369 0.0002631321 0.0001421282 0.0000881819 -0.0000987543 -0.0000269750 -0.0000504807 -0.0001726576 0.0001195849 0.0001517577 0.0001121644 -0.0001467921 0.0000924488 -0.0001621381 -0.0000602605 0.0000757084 -0.0000201756 0.0000687102 0.0000276844 0.0000676265 -0.0000043588 0.0000408326 -0.0000071617 -0.0000145960 -0.0000238637 -0.0000000740 0.0000377853 0.0000273758 -0.0000635472 0.0000928425 0.0000381455 -0.0000355932 0.0000216427 0.0000064114 -0.0000162958 0.0000367213 0.0000487034 0.0001162495 0.0000070245 -0.0000665571 0.0000849843 -0.0000202266 0.0000238163 0.0000139507 -0.0000028083 -0.0000208907 -0.0000051323 -0.0000935242 -0.0000846895 0.0000202923 -0.0000190873 -0.0000002852 -0.0000046103 -0.0000205611 -0.0000188607 -0.0000570771 -0.0000654776 -0.0001015225 0.0000035975 -0.0000310258 -0.0000657767 -0.0000149578 -0.0000117376 -0.0000027355 -0.0000430989 -0.0000065207 -0.0000326117 -0.0000342161 -0.0001021690 0.0001261865 0.0000379542 -0.0000028637 0.0000214626 0.0000370981 -0.0000641480 -0.0000535750 -0.0000059448 -0.0000545082 -0.0000205491 0.0000287794 -0.0000147830 0.0000143664 0.0000577801 0.0000351071 -0.0000692627 0.0000064621 0.0000031515 -0.0000428340 0.0000144435 0.0000214811 0.0000023231 0.0000630441 0.0000572377 0.0000101045 0.0000118341 -0.0000011259 0.0000429966 0.0000009602 0.0000438647 -0.0000000740 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 14:53:36 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198918 -0.000076268 0.000183937 2 6 -0.000263132 -0.000142128 -0.000088182 3 6 0.000098754 0.000026975 0.000050481 4 6 0.000172658 -0.000119585 -0.000151758 5 6 -0.000112164 0.000146792 -0.000092449 6 6 0.000162138 0.000060261 -0.000075708 7 1 0.000020176 -0.000068710 -0.000027684 8 1 -0.000067627 0.000004359 -0.000040833 9 1 0.000007162 0.000014596 0.000023864 10 1 0.000000074 -0.000037785 -0.000027376 11 6 0.000063547 -0.000092843 -0.000038146 12 1 0.000035593 -0.000021643 -0.000006411 13 1 0.000016296 -0.000036721 -0.000048703 14 6 -0.000116249 -0.000007024 0.000066557 15 1 -0.000084984 0.000020227 -0.000023816 16 1 -0.000013951 0.000002808 0.000020891 17 6 0.000005132 0.000093524 0.000084690 18 1 -0.000020292 0.000019087 0.000000285 19 1 0.000004610 0.000020561 0.000018861 20 6 0.000057077 0.000065478 0.000101523 21 1 -0.000003597 0.000031026 0.000065777 22 1 0.000014958 0.000011738 0.000002735 23 6 0.000043099 0.000006521 0.000032612 24 1 0.000034216 0.000102169 -0.000126186 25 1 -0.000037954 0.000002864 -0.000021463 26 6 -0.000037098 0.000064148 0.000053575 27 1 0.000005945 0.000054508 0.000020549 28 1 -0.000028779 0.000014783 -0.000014366 29 6 -0.000057780 -0.000035107 0.000069263 30 1 -0.000006462 -0.000003151 0.000042834 31 1 -0.000014443 -0.000021481 -0.000002323 32 6 -0.000063044 -0.000057238 -0.000010105 33 1 -0.000011834 0.000001126 -0.000042997 34 1 -0.000000960 -0.000043865 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263132 RMS 0.000070467 Leave Link 716 at Wed May 5 14:53:36 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000353734 RMS 0.000059166 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00468 0.00513 0.00539 0.00710 0.00863 Eigenvalues --- 0.01207 0.01411 0.01444 0.01546 0.01636 Eigenvalues --- 0.01912 0.01990 0.02210 0.02594 0.02941 Eigenvalues --- 0.03594 0.03635 0.03702 0.04129 0.04433 Eigenvalues --- 0.04556 0.04796 0.04850 0.04942 0.04984 Eigenvalues --- 0.05162 0.05335 0.05984 0.06175 0.06352 Eigenvalues --- 0.06765 0.07596 0.08019 0.08328 0.08456 Eigenvalues --- 0.08476 0.08533 0.08554 0.08601 0.09208 Eigenvalues --- 0.09354 0.09646 0.11994 0.12248 0.12328 Eigenvalues --- 0.12418 0.12719 0.12785 0.13932 0.14416 Eigenvalues --- 0.15567 0.15664 0.15959 0.17973 0.20507 Eigenvalues --- 0.21391 0.21888 0.22271 0.22363 0.22949 Eigenvalues --- 0.24214 0.25519 0.27299 0.29284 0.29579 Eigenvalues --- 0.29825 0.30286 0.30535 0.30666 0.31054 Eigenvalues --- 0.31147 0.31182 0.31211 0.31257 0.31277 Eigenvalues --- 0.31281 0.31287 0.31297 0.31312 0.31316 Eigenvalues --- 0.31326 0.31351 0.31356 0.31402 0.31669 Eigenvalues --- 0.33447 0.34476 0.34977 0.36531 0.36725 Eigenvalues --- 0.36743 0.36750 0.39947 0.41602 0.46859 Eigenvalues --- 0.51715 Angle between quadratic step and forces= 66.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118481 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80031 -0.00024 0.00000 -0.00034 -0.00034 2.79997 R2 2.63556 0.00016 0.00000 0.00021 0.00021 2.63577 R3 2.76944 0.00010 0.00000 0.00019 0.00019 2.76963 R4 2.72507 0.00013 0.00000 0.00028 0.00028 2.72535 R5 2.03881 -0.00001 0.00000 -0.00004 -0.00004 2.03878 R6 2.78641 0.00007 0.00000 0.00005 0.00005 2.78646 R7 2.03382 -0.00008 0.00000 -0.00012 -0.00012 2.03371 R8 2.77238 0.00003 0.00000 0.00013 0.00013 2.77251 R9 2.78017 0.00018 0.00000 0.00031 0.00031 2.78048 R10 2.64681 0.00006 0.00000 0.00015 0.00015 2.64696 R11 2.02950 0.00000 0.00000 0.00000 0.00000 2.02950 R12 2.02944 0.00002 0.00000 0.00003 0.00003 2.02947 R13 2.12346 0.00003 0.00000 0.00004 0.00004 2.12351 R14 2.12500 0.00005 0.00000 0.00016 0.00016 2.12516 R15 2.88036 0.00035 0.00000 0.00064 0.00064 2.88100 R16 2.12002 0.00008 0.00000 0.00020 0.00020 2.12023 R17 2.12100 0.00001 0.00000 0.00004 0.00004 2.12104 R18 2.86965 0.00021 0.00000 0.00032 0.00032 2.86997 R19 2.11979 -0.00002 0.00000 -0.00006 -0.00006 2.11972 R20 2.12073 0.00001 0.00000 0.00003 0.00003 2.12076 R21 2.86726 0.00000 0.00000 -0.00011 -0.00011 2.86715 R22 2.12514 -0.00006 0.00000 -0.00011 -0.00011 2.12503 R23 2.12088 -0.00001 0.00000 -0.00005 -0.00005 2.12083 R24 2.86511 -0.00016 0.00000 -0.00034 -0.00034 2.86477 R25 2.12762 0.00016 0.00000 0.00042 0.00042 2.12804 R26 2.12257 -0.00004 0.00000 -0.00016 -0.00016 2.12241 R27 2.88012 0.00026 0.00000 0.00028 0.00028 2.88040 R28 2.12044 0.00006 0.00000 0.00013 0.00013 2.12056 R29 2.12199 0.00003 0.00000 0.00002 0.00002 2.12202 R30 2.86752 0.00019 0.00000 0.00028 0.00028 2.86780 R31 2.11929 0.00000 0.00000 -0.00002 -0.00002 2.11927 R32 2.12136 -0.00002 0.00000 -0.00007 -0.00007 2.12128 R33 2.86652 0.00002 0.00000 0.00008 0.00008 2.86661 R34 2.12104 -0.00004 0.00000 -0.00012 -0.00012 2.12092 R35 2.12117 -0.00004 0.00000 -0.00009 -0.00009 2.12108 A1 2.01129 -0.00006 0.00000 -0.00035 -0.00035 2.01094 A2 2.08928 -0.00002 0.00000 0.00019 0.00019 2.08947 A3 2.16228 0.00008 0.00000 0.00020 0.00020 2.16248 A4 2.11307 0.00006 0.00000 0.00024 0.00024 2.11331 A5 2.06756 -0.00004 0.00000 -0.00014 -0.00014 2.06742 A6 2.09657 -0.00002 0.00000 -0.00018 -0.00018 2.09639 A7 1.44806 0.00005 0.00000 0.00019 0.00019 1.44826 A8 2.07936 -0.00001 0.00000 0.00012 0.00012 2.07947 A9 2.08796 -0.00002 0.00000 -0.00001 -0.00001 2.08795 A10 2.07724 -0.00002 0.00000 -0.00003 -0.00004 2.07720 A11 2.10969 0.00011 0.00000 0.00024 0.00024 2.10993 A12 2.09317 -0.00009 0.00000 -0.00014 -0.00014 2.09303 A13 2.01611 -0.00009 0.00000 -0.00022 -0.00022 2.01589 A14 2.11005 0.00003 0.00000 0.00007 0.00007 2.11012 A15 2.14794 0.00006 0.00000 0.00017 0.00017 2.14811 A16 1.97456 0.00010 0.00000 0.00033 0.00033 1.97489 A17 2.15061 -0.00007 0.00000 -0.00030 -0.00030 2.15032 A18 2.15317 -0.00004 0.00000 -0.00006 -0.00006 2.15311 A19 1.92075 -0.00003 0.00000 -0.00031 -0.00031 1.92044 A20 1.90703 -0.00002 0.00000 -0.00011 -0.00011 1.90692 A21 1.97540 0.00001 0.00000 0.00034 0.00034 1.97574 A22 1.86855 -0.00001 0.00000 -0.00013 -0.00013 1.86843 A23 1.89770 0.00001 0.00000 -0.00007 -0.00007 1.89763 A24 1.89118 0.00003 0.00000 0.00026 0.00026 1.89144 A25 1.90115 0.00000 0.00000 0.00030 0.00029 1.90144 A26 1.88455 -0.00002 0.00000 -0.00020 -0.00020 1.88436 A27 1.98831 0.00009 0.00000 0.00025 0.00025 1.98857 A28 1.87041 0.00000 0.00000 -0.00014 -0.00014 1.87028 A29 1.91162 -0.00004 0.00000 0.00010 0.00010 1.91172 A30 1.90408 -0.00003 0.00000 -0.00034 -0.00034 1.90374 A31 1.91443 -0.00001 0.00000 -0.00005 -0.00005 1.91438 A32 1.90852 0.00001 0.00000 0.00013 0.00013 1.90866 A33 1.95807 0.00005 0.00000 0.00024 0.00024 1.95830 A34 1.86508 0.00000 0.00000 -0.00004 -0.00004 1.86504 A35 1.91465 -0.00002 0.00000 -0.00013 -0.00013 1.91452 A36 1.90069 -0.00003 0.00000 -0.00016 -0.00016 1.90054 A37 1.90439 0.00000 0.00000 0.00005 0.00005 1.90444 A38 1.89754 0.00000 0.00000 0.00016 0.00016 1.89769 A39 1.97627 0.00005 0.00000 -0.00004 -0.00004 1.97623 A40 1.87106 0.00001 0.00000 0.00002 0.00002 1.87108 A41 1.90935 -0.00005 0.00000 -0.00023 -0.00023 1.90912 A42 1.90232 -0.00002 0.00000 0.00004 0.00004 1.90236 A43 1.92569 -0.00003 0.00000 -0.00016 -0.00016 1.92553 A44 1.93210 -0.00003 0.00000 -0.00012 -0.00012 1.93197 A45 1.93817 0.00009 0.00000 0.00063 0.00063 1.93879 A46 1.86658 0.00001 0.00000 0.00000 0.00000 1.86658 A47 1.88825 0.00001 0.00000 0.00002 0.00002 1.88827 A48 1.91117 -0.00005 0.00000 -0.00039 -0.00039 1.91078 A49 1.88749 -0.00001 0.00000 -0.00019 -0.00019 1.88730 A50 1.89863 -0.00002 0.00000 -0.00007 -0.00007 1.89856 A51 1.97637 0.00007 0.00000 0.00035 0.00035 1.97672 A52 1.86962 0.00001 0.00000 -0.00005 -0.00005 1.86957 A53 1.90587 -0.00002 0.00000 -0.00015 -0.00015 1.90572 A54 1.92256 -0.00002 0.00000 0.00009 0.00009 1.92265 A55 1.91981 -0.00001 0.00000 0.00014 0.00014 1.91995 A56 1.90275 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D27 1.94200 0.00001 0.00000 0.00136 0.00136 1.94336 D28 -0.12076 0.00004 0.00000 0.00154 0.00154 -0.11922 D29 -2.24759 0.00006 0.00000 0.00169 0.00169 -2.24590 D30 -1.11441 -0.00002 0.00000 0.00050 0.00050 -1.11391 D31 3.10603 0.00000 0.00000 0.00067 0.00067 3.10670 D32 0.97919 0.00003 0.00000 0.00082 0.00082 0.98002 D33 0.10259 0.00002 0.00000 0.00132 0.00132 0.10391 D34 3.14152 -0.00002 0.00000 0.00097 0.00097 -3.14069 D35 -2.89551 0.00004 0.00000 0.00113 0.00113 -2.89437 D36 0.14342 0.00001 0.00000 0.00079 0.00079 0.14421 D37 1.20104 0.00002 0.00000 -0.00001 -0.00001 1.20103 D38 -3.05652 0.00002 0.00000 -0.00012 -0.00012 -3.05664 D39 -0.93864 0.00001 0.00000 -0.00054 -0.00054 -0.93918 D40 -2.94207 0.00000 0.00000 -0.00023 -0.00023 -2.94230 D41 -0.91645 0.00000 0.00000 -0.00034 -0.00034 -0.91679 D42 1.20143 -0.00001 0.00000 -0.00076 -0.00076 1.20068 D43 -0.91690 0.00001 0.00000 -0.00028 -0.00028 -0.91718 D44 1.10872 0.00000 0.00000 -0.00039 -0.00039 1.10833 D45 -3.05658 0.00000 0.00000 -0.00081 -0.00081 -3.05739 D46 -0.42508 0.00002 0.00000 0.00112 0.00112 -0.42395 D47 -2.46508 0.00001 0.00000 0.00113 0.00113 -2.46395 D48 1.70743 0.00001 0.00000 0.00108 0.00108 1.70851 D49 -2.55901 -0.00002 0.00000 0.00049 0.00049 -2.55853 D50 1.68417 -0.00002 0.00000 0.00049 0.00049 1.68466 D51 -0.42651 -0.00002 0.00000 0.00045 0.00045 -0.42607 D52 1.68192 0.00002 0.00000 0.00079 0.00079 1.68271 D53 -0.35808 0.00002 0.00000 0.00079 0.00079 -0.35729 D54 -2.46876 0.00002 0.00000 0.00075 0.00075 -2.46802 D55 -0.74687 0.00000 0.00000 0.00059 0.00059 -0.74628 D56 1.28840 0.00001 0.00000 0.00074 0.00074 1.28914 D57 -2.87777 0.00002 0.00000 0.00088 0.00088 -2.87690 D58 1.38551 0.00000 0.00000 0.00060 0.00060 1.38610 D59 -2.86240 0.00001 0.00000 0.00074 0.00074 -2.86166 D60 -0.74539 0.00003 0.00000 0.00088 0.00088 -0.74451 D61 -2.86206 -0.00002 0.00000 0.00038 0.00038 -2.86168 D62 -0.82679 -0.00001 0.00000 0.00053 0.00053 -0.82626 D63 1.29022 0.00000 0.00000 0.00067 0.00067 1.29089 D64 1.45200 -0.00002 0.00000 -0.00059 -0.00059 1.45141 D65 -0.67077 -0.00001 0.00000 -0.00051 -0.00051 -0.67127 D66 -2.71080 -0.00001 0.00000 -0.00044 -0.00044 -2.71123 D67 -0.67613 -0.00002 0.00000 -0.00047 -0.00047 -0.67660 D68 -2.79889 -0.00002 0.00000 -0.00038 -0.00038 -2.79928 D69 1.44426 -0.00001 0.00000 -0.00031 -0.00031 1.44395 D70 -2.71687 0.00000 0.00000 -0.00039 -0.00039 -2.71726 D71 1.44355 0.00001 0.00000 -0.00030 -0.00030 1.44325 D72 -0.59648 0.00001 0.00000 -0.00023 -0.00023 -0.59671 D73 -2.87968 -0.00001 0.00000 -0.00045 -0.00045 -2.88014 D74 -0.85474 -0.00002 0.00000 -0.00065 -0.00065 -0.85540 D75 1.28899 -0.00002 0.00000 -0.00036 -0.00036 1.28864 D76 -0.76395 0.00001 0.00000 -0.00025 -0.00025 -0.76420 D77 1.26099 0.00000 0.00000 -0.00045 -0.00045 1.26054 D78 -2.87846 0.00000 0.00000 -0.00015 -0.00015 -2.87861 D79 1.26452 0.00000 0.00000 -0.00045 -0.00045 1.26406 D80 -2.99373 -0.00001 0.00000 -0.00065 -0.00065 -2.99438 D81 -0.85000 0.00000 0.00000 -0.00035 -0.00035 -0.85035 D82 -0.37710 0.00000 0.00000 -0.00069 -0.00069 -0.37778 D83 1.66173 0.00000 0.00000 -0.00080 -0.00080 1.66092 D84 -2.50585 0.00000 0.00000 -0.00086 -0.00086 -2.50671 D85 -2.48121 -0.00001 0.00000 -0.00057 -0.00057 -2.48178 D86 -0.44239 -0.00001 0.00000 -0.00069 -0.00069 -0.44308 D87 1.67321 0.00000 0.00000 -0.00074 -0.00074 1.67247 D88 1.75333 0.00001 0.00000 -0.00047 -0.00047 1.75286 D89 -2.49103 0.00001 0.00000 -0.00059 -0.00059 -2.49162 D90 -0.37543 0.00001 0.00000 -0.00064 -0.00064 -0.37607 D91 1.29313 -0.00001 0.00000 -0.00014 -0.00014 1.29300 D92 -2.86230 -0.00002 0.00000 -0.00029 -0.00029 -2.86260 D93 -0.82826 0.00000 0.00000 -0.00013 -0.00013 -0.82838 D94 -0.84649 -0.00003 0.00000 -0.00041 -0.00041 -0.84689 D95 1.28126 -0.00004 0.00000 -0.00056 -0.00056 1.28070 D96 -2.96788 -0.00002 0.00000 -0.00040 -0.00040 -2.96828 D97 -2.87271 0.00001 0.00000 -0.00013 -0.00013 -2.87284 D98 -0.74496 0.00000 0.00000 -0.00029 -0.00029 -0.74525 D99 1.28909 0.00002 0.00000 -0.00012 -0.00012 1.28896 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.005484 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-1.233885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 14:53:37 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009257 -3.038582 -0.219833 2 6 0 1.278810 -2.612758 0.375931 3 6 0 2.329887 -2.058163 -0.441126 4 6 0 1.416521 -0.902859 -0.513769 5 6 0 0.207206 -1.002527 -1.338482 6 6 0 -0.510060 -2.199295 -1.214937 7 1 0 1.459141 -2.827232 1.417780 8 1 0 3.311974 -1.934290 -0.018813 9 1 0 -0.157728 -0.154406 -1.887040 10 1 0 -1.412103 -2.406189 -1.759801 11 6 0 -0.785578 -4.107149 0.415419 12 1 0 -0.112610 -4.749143 1.046043 13 1 0 -1.223682 -4.770498 -0.380020 14 6 0 -1.922928 -3.586516 1.287004 15 1 0 -2.704353 -3.123869 0.628095 16 1 0 -2.398430 -4.465857 1.797348 17 6 0 -1.483895 -2.580948 2.337053 18 1 0 -0.397707 -2.731245 2.573355 19 1 0 -2.052048 -2.763544 3.287489 20 6 0 -1.717105 -1.149132 1.892632 21 1 0 -1.406766 -1.042183 0.817090 22 1 0 -2.816658 -0.930341 1.944206 23 6 0 1.755788 0.370608 0.140526 24 1 0 1.963693 1.163747 -0.631372 25 1 0 2.687265 0.263350 0.758807 26 6 0 0.612122 0.854827 1.024196 27 1 0 0.796156 1.933259 1.273889 28 1 0 -0.343236 0.810168 0.435763 29 6 0 0.471650 0.061929 2.310515 30 1 0 0.955028 -0.943539 2.196156 31 1 0 1.021834 0.595211 3.130877 32 6 0 -0.971667 -0.132703 2.734865 33 1 0 -0.992196 -0.455074 3.809717 34 1 0 -1.504522 0.853259 2.673329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481680 0.000000 3 C 2.545935 1.442193 0.000000 4 C 2.584677 1.932430 1.474531 0.000000 5 C 2.333185 2.584645 2.534835 1.467149 0.000000 6 C 1.394790 2.429376 2.946863 2.425716 1.400710 7 H 2.209669 1.078873 2.192076 2.726886 3.534666 8 H 3.505773 2.179426 1.076192 2.213950 3.499899 9 H 3.334680 3.637056 3.450100 2.219080 1.073966 10 H 2.177016 3.441661 3.982777 3.437108 2.184019 11 C 1.465625 2.548816 3.825982 3.997513 3.701414 12 H 2.130527 2.636141 3.926683 4.423252 4.452570 13 H 2.121326 3.389656 4.470833 4.684783 4.142909 14 C 2.496583 3.468340 4.838257 4.647227 4.255308 15 H 2.826623 4.023731 5.255714 4.818542 4.104229 16 H 3.437190 4.356201 5.758883 5.708771 5.349525 17 C 2.986914 3.388149 4.747265 4.399499 4.342902 18 H 2.836767 2.766482 4.120668 4.020542 4.319358 19 H 4.068163 4.426570 5.796679 5.471991 5.441049 20 C 3.308969 3.663071 4.759297 3.958665 3.763584 21 H 2.648367 3.142236 4.071596 3.124347 2.693133 22 H 4.124227 4.697114 5.783487 4.895121 4.463744 23 C 3.855881 3.030412 2.562584 1.471367 2.543830 24 H 4.660629 3.968087 3.248230 2.141048 2.877150 25 H 4.373982 3.225266 2.637609 2.143428 3.485937 26 C 4.134290 3.590107 3.685566 2.470193 3.032485 27 H 5.253484 4.658922 4.607066 3.409419 3.973686 28 H 3.918446 3.788276 4.017692 2.633024 2.595534 29 C 4.030769 3.398246 3.939463 3.130524 3.810272 30 H 3.340068 2.490853 3.176143 2.749241 3.613362 31 H 5.049243 4.236370 4.637952 3.960232 4.815761 32 C 4.254481 4.096327 4.969364 4.104901 4.328798 33 H 4.886507 4.648006 5.628126 4.969403 5.314341 34 H 5.074705 5.003824 5.734013 4.666266 4.740103 6 7 8 9 10 6 C 0.000000 7 H 3.347126 0.000000 8 H 4.013588 2.508811 0.000000 9 H 2.181154 4.547538 4.324014 0.000000 10 H 1.073947 4.303294 5.056741 2.580730 0.000000 11 C 2.524654 2.771585 4.658305 4.617325 2.831498 12 H 3.430994 2.510445 4.559067 5.451295 3.879546 13 H 2.795966 3.769073 5.361597 4.971486 2.743949 14 C 3.190656 3.468718 5.642624 4.996985 3.307134 15 H 3.011067 4.248091 6.166829 4.650690 2.808385 16 H 4.216290 4.208327 6.505074 6.097874 4.227101 17 C 3.702789 3.093086 5.382252 5.048742 4.101208 18 H 3.827107 2.189167 4.595238 5.156822 4.462164 19 H 4.792488 3.978482 6.355473 6.096868 5.100232 20 C 3.495252 3.623539 5.437070 4.207976 3.874724 21 H 2.504421 3.429380 4.874535 3.108144 2.915632 22 H 4.112277 4.707205 6.513179 4.727624 4.227360 23 C 3.684528 3.456234 2.785616 2.836937 4.621404 24 H 4.215454 4.514588 3.433791 2.795471 5.041209 25 H 4.492569 3.390314 2.413416 3.907559 5.502239 26 C 3.949768 3.798671 4.019483 3.175928 4.741556 27 H 4.997845 4.808588 4.791488 3.906368 5.736766 28 H 3.436496 4.176553 4.593392 2.521950 4.038308 29 C 4.301825 3.181094 4.180682 4.249987 5.119336 30 H 3.919051 2.099595 3.382732 4.305050 4.836553 31 H 5.389068 3.852149 4.643669 5.208914 6.233071 32 C 4.481609 3.860573 5.401670 4.693078 5.056159 33 H 5.340591 4.166239 5.947403 5.765395 5.916308 34 H 5.042386 4.889347 6.181965 4.860680 5.503198 11 12 13 14 15 11 C 0.000000 12 H 1.123712 0.000000 13 H 1.124584 1.807925 0.000000 14 C 1.524561 2.164952 2.160956 0.000000 15 H 2.166511 3.087609 2.433119 1.121975 0.000000 16 H 2.153994 2.422742 2.492743 1.122405 1.806010 17 C 2.551395 2.871968 3.499190 1.518723 2.169059 18 H 2.588484 2.546738 3.682827 2.170826 3.042829 19 H 3.414383 3.567647 4.262004 2.167001 2.761831 20 C 3.435079 4.031277 4.303801 2.519918 2.544268 21 H 3.152973 3.933042 3.920068 2.638347 2.460258 22 H 4.068733 4.764643 4.763025 2.878530 2.560532 23 C 5.156008 5.524737 5.964829 5.523241 5.686998 24 H 6.036275 6.487451 6.740757 6.430473 6.462241 25 H 5.592836 5.748643 6.475497 6.029456 6.368664 26 C 5.190894 5.650681 6.081635 5.120651 5.194798 27 H 6.302808 6.747760 7.194131 6.153170 6.184267 28 H 4.937215 5.597461 5.708285 4.748775 4.592223 29 C 4.749023 5.008658 5.784935 4.482490 4.802795 30 H 4.026061 4.116459 5.101870 4.011797 4.539132 31 H 5.722992 5.847701 6.794083 5.436757 5.829231 32 C 4.605506 4.990152 5.592420 3.863938 4.048179 33 H 4.990151 5.181756 6.019167 4.127502 4.491844 34 H 5.497335 5.997699 6.405346 4.669964 4.630348 16 17 18 19 20 16 H 0.000000 17 C 2.163455 0.000000 18 H 2.759340 1.121710 0.000000 19 H 2.288748 1.122260 1.802186 0.000000 20 C 3.387321 1.517232 2.169625 2.159661 0.000000 21 H 3.696735 2.164264 2.637347 3.079342 1.124518 22 H 3.563194 2.157566 3.080651 2.397847 1.122296 23 C 6.587410 4.902241 4.491958 5.850291 4.176179 24 H 7.524575 5.892382 5.569331 6.848888 5.026757 25 H 7.021984 5.289563 4.666609 6.165826 4.762262 26 C 6.162050 4.233371 4.034794 5.031193 3.193013 27 H 7.171336 5.167883 4.987135 5.850368 4.024979 28 H 5.823587 4.051626 4.136891 4.880962 2.801578 29 C 5.385307 3.287804 2.937122 3.912394 2.536127 30 H 4.879697 2.940970 2.273337 3.680480 2.697163 31 H 6.252272 4.122720 3.659403 4.555712 3.475308 32 C 4.657339 2.532693 2.666071 2.897230 1.515969 33 H 4.702499 2.632460 2.657623 2.593269 2.163891 34 H 5.464376 3.450694 3.752826 3.709211 2.159688 21 22 23 24 25 21 H 0.000000 22 H 1.808507 0.000000 23 C 3.529229 5.084584 0.000000 24 H 4.280673 5.819843 1.126109 0.000000 25 H 4.297546 5.755280 1.123131 1.807448 0.000000 26 C 2.778029 3.973635 1.524242 2.159418 2.174050 27 H 3.730252 4.658536 2.155756 2.363327 2.574917 28 H 2.169725 3.379732 2.164782 2.566266 3.096337 29 C 2.641557 3.454237 2.540305 3.477773 2.712438 30 H 2.736717 3.780115 2.567842 3.667830 2.554056 31 H 3.732661 4.297618 3.087286 3.919803 2.917278 32 C 2.166639 2.159945 3.797753 4.650665 4.177254 33 H 3.077723 2.652295 4.657911 5.575046 4.833490 34 H 2.654784 2.331213 4.156641 4.800622 4.645908 26 27 28 29 30 26 C 0.000000 27 H 1.122154 0.000000 28 H 1.122923 1.806101 0.000000 29 C 1.517576 2.163741 2.176831 0.000000 30 H 2.173751 3.025191 2.803562 1.121471 0.000000 31 H 2.161797 2.299936 3.028739 1.122535 1.801642 32 C 2.531796 3.086722 2.563162 1.516943 2.158660 33 H 3.471139 3.915707 3.661359 2.158180 2.575628 34 H 2.683249 2.901371 2.521337 2.159419 3.083109 31 32 33 34 31 H 0.000000 32 C 2.158872 0.000000 33 H 2.370704 1.122341 0.000000 34 H 2.580390 1.122427 1.807095 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8897538 0.7500759 0.5029498 Leave Link 202 at Wed May 5 14:53:38 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:53:38 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 444.044177218 ECS= 5.597446931 EG= 0.628162371 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.269786519 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 526.2778157619 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 14:53:38 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 14:53:39 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:53:39 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:53:39 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.147383452571717 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.147383452571717 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.10D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.66D-05 MaxDP=4.32D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.147379417173625 Delta-E= -0.000004035398 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.147379417173625 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 5.79D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D+00 0.156D+01 Coeff: -0.558D+00 0.156D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=3.35D-04 DE=-4.04D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.147378457365448 Delta-E= -0.000000959808 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.147378457365448 IErMin= 3 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 6.27D-09 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D+00-0.700D+00 0.149D+01 Coeff: 0.211D+00-0.700D+00 0.149D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=9.19D-05 DE=-9.60D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.147378409814678 Delta-E= -0.000000047551 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.147378409814678 IErMin= 4 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 4.65D-10 BMatP= 6.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.378D+00-0.920D+00 0.165D+01 Coeff: -0.111D+00 0.378D+00-0.920D+00 0.165D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.49D-05 DE=-4.76D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.147378403430594 Delta-E= -0.000000006384 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.147378403430594 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 4.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-01-0.117D+00 0.307D+00-0.830D+00 0.161D+01 Coeff: 0.338D-01-0.117D+00 0.307D+00-0.830D+00 0.161D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.79D-05 DE=-6.38D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.147378400323078 Delta-E= -0.000000003108 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.147378400323078 IErMin= 6 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 9.03D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.784D-02 0.153D-01 0.995D-01-0.110D+01 0.199D+01 Coeff: 0.246D-02-0.784D-02 0.153D-01 0.995D-01-0.110D+01 0.199D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.24D-05 DE=-3.11D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.147378397540706 Delta-E= -0.000000002782 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.147378397540706 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 5.71D-11 BMatP= 9.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.757D-02-0.187D-01 0.744D-01-0.264D+00-0.468D+00 Coeff-Com: 0.167D+01 Coeff: -0.210D-02 0.757D-02-0.187D-01 0.744D-01-0.264D+00-0.468D+00 Coeff: 0.167D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=2.19D-05 DE=-2.78D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.147378395652595 Delta-E= -0.000000001888 Rises=F Damp=F DIIS: error= 6.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.147378395652595 IErMin= 8 ErrMin= 6.93D-07 ErrMax= 6.93D-07 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 5.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.215D-02 0.405D-02 0.152D-01-0.104D+00-0.625D-01 Coeff-Com: -0.310D+00 0.146D+01 Coeff: 0.658D-03-0.215D-02 0.405D-02 0.152D-01-0.104D+00-0.625D-01 Coeff: -0.310D+00 0.146D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.69D-05 DE=-1.89D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.147378394731163 Delta-E= -0.000000000921 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.147378394731163 IErMin= 9 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 3.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.567D-04-0.328D-03 0.598D-02-0.417D-01 0.134D+00 Coeff-Com: -0.465D+00 0.275D-01 0.134D+01 Coeff: 0.200D-04-0.567D-04-0.328D-03 0.598D-02-0.417D-01 0.134D+00 Coeff: -0.465D+00 0.275D-01 0.134D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=1.30D-05 DE=-9.21D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.147378394351676 Delta-E= -0.000000000379 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.147378394351676 IErMin=10 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 6.29D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.436D-02 0.111D-01-0.216D-01 0.169D-01 0.704D-01 Coeff-Com: -0.277D-01-0.374D+00 0.112D+00 0.122D+01 Coeff: 0.129D-02-0.436D-02 0.111D-01-0.216D-01 0.169D-01 0.704D-01 Coeff: -0.277D-01-0.374D+00 0.112D+00 0.122D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=6.08D-06 DE=-3.79D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.147378394267435 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 5.69D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.147378394267435 IErMin=11 ErrMin= 5.69D-08 ErrMax= 5.69D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 6.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.413D-03-0.132D-02 0.476D-02-0.212D-01 0.493D-01 Coeff-Com: -0.494D-01 0.664D-01-0.217D+00-0.890D-01 0.126D+01 Coeff: -0.128D-03 0.413D-03-0.132D-02 0.476D-02-0.212D-01 0.493D-01 Coeff: -0.494D-01 0.664D-01-0.217D+00-0.890D-01 0.126D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=2.83D-06 DE=-8.42D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.147378394254019 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.147378394254019 IErMin=12 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 1.97D-13 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.665D-03 0.174D-02-0.424D-02 0.496D-02 0.702D-02 Coeff-Com: 0.488D-02-0.182D-01 0.118D-01-0.980D-01-0.372D-01 0.113D+01 Coeff: 0.187D-03-0.665D-03 0.174D-02-0.424D-02 0.496D-02 0.702D-02 Coeff: 0.488D-02-0.182D-01 0.118D-01-0.980D-01-0.372D-01 0.113D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=3.67D-07 DE=-1.34D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.147378394253337 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.38D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.147378394253337 IErMin=13 ErrMin= 8.38D-09 ErrMax= 8.38D-09 EMaxC= 1.00D-01 BMatC= 1.42D-14 BMatP= 1.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-04 0.295D-03-0.754D-03 0.180D-02-0.426D-02 0.611D-03 Coeff-Com: -0.409D-03 0.644D-02 0.241D-02 0.228D-01-0.298D-01-0.287D+00 Coeff-Com: 0.129D+01 Coeff: -0.841D-04 0.295D-03-0.754D-03 0.180D-02-0.426D-02 0.611D-03 Coeff: -0.409D-03 0.644D-02 0.241D-02 0.228D-01-0.298D-01-0.287D+00 Coeff: 0.129D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.93D-09 MaxDP=9.93D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=6.93D-09 MaxDP=9.93D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.147378394253 A.U. after 14 cycles Convg = 0.6933D-08 -V/T = 1.0028 KE=-5.225847122396D+01 PE=-9.487677385983D+02 EE= 4.748957724546D+02 Leave Link 502 at Wed May 5 14:53:39 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 14:53:39 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 14:53:39 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 14:53:40 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.09037019D-01 4.42844205D-01 5.51937236D-01 Cartesian Forces: Max 0.092016980 RMS 0.021469098 Leave Link 716 at Wed May 5 14:53:40 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:53:40 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.4461412333 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 14:53:40 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 1.809D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 14:53:41 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 14:53:41 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.886852032145 Leave Link 401 at Wed May 5 14:53:42 2010, MaxMem= 117964800 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:53:44 2010, MaxMem= 117964800 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.568609 ITN= 1 MaxIt= 64 E= -230.5686078931 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5686085863 DE=-6.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5686097234 DE=-1.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5686100709 DE=-3.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5686102468 DE=-1.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5686103144 DE=-6.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5686103454 DE=-3.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5686103574 DE=-1.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5686103624 DE=-5.02D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5686913495 ( 1) 0.6875623 ( 9) 0.5194202 ( 14)-0.2049647 ( 5) 0.1956221 ( 13) 0.1415236 ( 22)-0.1249240 ( 20)-0.1233406 ( 4) 0.1196055 ( 11)-0.1138325 ( 64)-0.0884888 ( 47)-0.0873748 ( 52) 0.0748011 ( 38) 0.0673846 ( 30) 0.0641529 ( 17) 0.0612882 ( 23)-0.0571688 ( 69)-0.0550242 ( 2) 0.0548495 ( 101)-0.0526959 ( 28) 0.0514994 ( 6) 0.0498772 ( 7) 0.0492519 ( 41) 0.0477892 ( 78) 0.0477279 ( 152)-0.0452436 ( 131) 0.0435988 ( 21) 0.0434223 ( 73) 0.0423147 ( 68) 0.0403927 ( 37) 0.0402129 ( 53) 0.0398549 ( 67) 0.0346235 ( 96) 0.0323474 ( 59)-0.0310783 ( 125)-0.0308123 ( 57) 0.0298780 ( 58) 0.0297677 ( 49) 0.0296331 ( 32) 0.0295324 ( 88)-0.0278960 ( 65)-0.0270092 ( 80)-0.0267920 ( 19) 0.0265094 ( 24) 0.0251611 ( 29)-0.0244365 ( 45)-0.0239837 ( 106) 0.0237269 ( 109)-0.0236355 ( 26) 0.0231174 ( 55) 0.0228668 ( ( 2) EIGENVALUE -230.5686103638 ( 9) 0.7061172 ( 1)-0.5059292 ( 22)-0.2120953 ( 20)-0.1532136 ( 14) 0.1523040 ( 5)-0.1255367 ( 64)-0.1193024 ( 4)-0.0903517 ( 38) 0.0895118 ( 2) 0.0894147 ( 13)-0.0864981 ( 6) 0.0821435 ( 11) 0.0801855 ( 23)-0.0783605 ( 21) 0.0675388 ( 47) 0.0662824 ( 78) 0.0651395 ( 152)-0.0611963 ( 131) 0.0602783 ( 7) 0.0571915 ( 53) 0.0554676 ( 68) 0.0553765 ( 52)-0.0494257 ( 17)-0.0446577 ( 96) 0.0446476 ( 45)-0.0433646 ( 69) 0.0420324 ( 101) 0.0383267 ( 28)-0.0380130 ( 30)-0.0359116 ( 19) 0.0350258 ( 109)-0.0348125 ( 26) 0.0335418 ( 106) 0.0329657 ( 73)-0.0310412 ( 81) 0.0300570 ( 37)-0.0300180 ( 41)-0.0290571 ( 48)-0.0269975 ( 77)-0.0267491 ( 108) 0.0262600 ( 128)-0.0254886 ( 49)-0.0254245 ( 43) 0.0251894 ( 67)-0.0246395 ( 125) 0.0238718 ( 154) 0.0218799 ( 58)-0.0215389 ( 56) 0.0210563 ( 59) 0.0203845 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192448D+01 2 -0.645561D-02 0.127881D+01 3 -0.141917D-03 -0.227336D+00 0.179349D+01 4 0.424694D-01 0.979403D-01 -0.298349D+00 0.138566D+00 5 -0.321901D-01 0.974771D+00 -0.161526D+00 -0.139615D+00 0.775834D+00 6 0.969130D-03 0.103025D+00 0.210391D-01 -0.165222D-02 -0.163098D-01 6 6 0.888147D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192926D+01 2 0.645572D-02 0.153645D+01 3 0.141781D-03 0.227336D+00 0.176801D+01 4 -0.424691D-01 -0.979409D-01 0.298349D+00 0.147789D+00 5 0.321904D-01 -0.974770D+00 0.161527D+00 0.139615D+00 0.536301D+00 6 -0.969672D-03 -0.103024D+00 -0.210396D-01 0.165249D-02 0.163098D-01 6 6 0.821894D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192687D+01 2 0.548432D-07 0.140763D+01 3 -0.683243D-07 -0.331308D-07 0.178075D+01 4 0.169110D-06 -0.325815D-06 0.179546D-06 0.143178D+00 5 0.145366D-06 0.293470D-06 0.613841D-06 0.123087D-06 0.656068D+00 6 -0.271436D-06 0.117867D-06 -0.253635D-06 0.135211D-06 -0.328322D-07 6 6 0.855020D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed May 5 14:59:36 2010, MaxMem= 117964800 cpu: 351.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 14:59:36 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 14:59:36 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0000810 Derivative Coupling 0.0254553265 0.0001408006 0.0233223717 -0.0268211117 -0.0614157024 -0.0079727887 -0.0291734530 0.0371606948 0.0280842859 0.0152891982 0.0157288733 -0.0352859399 -0.0024485208 -0.0069409975 0.0061456888 0.0080113492 0.0134573989 -0.0093293361 0.0054373031 -0.0111166190 -0.0027738582 0.0007633571 0.0009624926 0.0001160390 0.0001218025 0.0011449515 0.0025428163 0.0000434339 0.0002076807 -0.0004722916 -0.0022008271 0.0048882348 0.0048723002 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0055221421 0.0057821916 -0.0092492874 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0659091537 0.0309250985 -0.0673888217 0.1054269507 0.0225804255 0.0054577194 -0.0351842441 -0.0704190595 0.0739591719 -0.0936827589 0.0592368108 -0.0989750706 0.0892865548 0.0689636700 0.0329394899 -0.0036413000 -0.0896896628 0.0454844685 -0.0018672178 -0.0107924393 0.0042229899 -0.0002583010 -0.0046511798 0.0038690428 -0.0117271643 0.0053422022 0.0154425120 -0.0007074186 -0.0012085831 0.0015082403 0.0078186077 -0.0084679240 -0.0065289551 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0104454451 -0.0018193585 -0.0099907873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State 0.0063745440 -0.0319221815 0.0202671209 -0.0291219014 0.0422082632 0.0032087499 0.0469735926 0.0008992363 -0.0685433822 0.0417552397 -0.0312171320 0.0973981337 -0.0506543049 -0.0343482203 -0.0295177953 -0.0048042923 0.0414099854 -0.0209348331 -0.0031888042 0.0144957710 0.0004961679 -0.0006498391 0.0018560430 -0.0014578873 0.0064300051 -0.0041488703 -0.0110528160 0.0002032165 0.0003499091 -0.0000549562 0.0014136333 0.0113058876 -0.0007355327 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0147310894 -0.0108886917 0.0109270304 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0595346097 -0.0009970830 -0.0471217008 0.0763050493 0.0647886887 0.0086664694 0.0117893485 -0.0695198232 0.0054157897 -0.0519275192 0.0280196788 -0.0015769369 0.0386322499 0.0346154497 0.0034216946 -0.0084455922 -0.0482796774 0.0245496354 -0.0050560221 0.0037033318 0.0047191578 -0.0009081401 -0.0027951368 0.0024111555 -0.0052971592 0.0011933319 0.0043896960 -0.0005042021 -0.0008586739 0.0014532841 0.0092322410 0.0028379636 -0.0072644879 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0042856444 -0.0127080502 0.0009362431 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.199 and it is: 1.771 rad or :101.49 degrees. The length**2 of DerCp is:0.0113 and GrDif is:0.0802 But the length of DerCp is:0.1063 and GrDif is:0.2831 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1063) and UGrDif(L=0.2831) is 101.49 degs Angle of Force (L=0.1747) and UGrDif(L=0.2831) is 36.35 degs Angle of Force (L=0.1747) and DerCp (L=0.1063) is 135.62 degs Projected Gradient of iVec State. -0.0073117166 -0.0140362184 0.0037080079 0.0059536725 -0.0030924074 -0.0012217698 -0.0008995331 -0.0042714545 0.0005550341 0.0024814502 0.0177088592 0.0071075244 -0.0017226491 -0.0013446595 -0.0047788622 0.0007055145 0.0026906503 -0.0036751147 0.0008975010 -0.0022455047 0.0002888946 -0.0000739463 0.0000991395 0.0008731984 -0.0001863624 0.0000039667 0.0002241545 -0.0001616692 -0.0001468525 0.0003627954 0.0038140193 0.0110822110 0.0001387290 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0034962809 -0.0064477298 -0.0035825916 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00307 MAX= 0.01771 Leave Link 1003 at Wed May 5 15:01:02 2010, MaxMem= 117964800 cpu: 85.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.076305049 RMS 0.017294544 Leave Link 716 at Wed May 5 15:01:02 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 15:01:03 2010, MaxMem= 117964800 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.359777660 ECS= 2.202672046 EG= 0.231082772 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.793532478 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.0779543131 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 15:01:05 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 15:01:05 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 15:01:05 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 15:01:05 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.218392609091580 DIIS: error= 1.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.218392609091580 IErMin= 1 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 5.13D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.95D-05 MaxDP=4.41D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.218390536939083 Delta-E= -0.000002072152 Rises=F Damp=F DIIS: error= 5.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.218390536939083 IErMin= 2 ErrMin= 5.88D-05 ErrMax= 5.88D-05 EMaxC= 1.00D-01 BMatC= 9.47D-08 BMatP= 5.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D+00 0.163D+01 Coeff: -0.628D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=3.62D-04 DE=-2.07D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.218389945838993 Delta-E= -0.000000591100 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.218389945838993 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 9.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D+00-0.840D+00 0.156D+01 Coeff: 0.277D+00-0.840D+00 0.156D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=9.33D-05 DE=-5.91D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.218389911026193 Delta-E= -0.000000034813 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.218389911026193 IErMin= 4 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 3.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D+00 0.567D+00-0.116D+01 0.178D+01 Coeff: -0.184D+00 0.567D+00-0.116D+01 0.178D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=2.67D-05 DE=-3.48D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.218389904246280 Delta-E= -0.000000006780 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.218389904246280 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00-0.388D+00 0.820D+00-0.164D+01 0.208D+01 Coeff: 0.125D+00-0.388D+00 0.820D+00-0.164D+01 0.208D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=2.93D-05 DE=-6.78D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.218389899459694 Delta-E= -0.000000004787 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.218389899459694 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 8.99D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.168D+00-0.362D+00 0.978D+00-0.274D+01 0.301D+01 Coeff: -0.548D-01 0.168D+00-0.362D+00 0.978D+00-0.274D+01 0.301D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.64D-06 MaxDP=4.82D-05 DE=-4.79D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.218389894623002 Delta-E= -0.000000004837 Rises=F Damp=F DIIS: error= 7.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.218389894623002 IErMin= 7 ErrMin= 7.19D-07 ErrMax= 7.19D-07 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 8.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-01 0.716D-01-0.151D+00 0.226D+00 0.264D+00-0.113D+01 Coeff-Com: 0.174D+01 Coeff: -0.232D-01 0.716D-01-0.151D+00 0.226D+00 0.264D+00-0.113D+01 Coeff: 0.174D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=2.46D-05 DE=-4.84D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.218389893463325 Delta-E= -0.000000001160 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.218389893463325 IErMin= 8 ErrMin= 2.82D-07 ErrMax= 2.82D-07 EMaxC= 1.00D-01 BMatC= 6.96D-12 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.468D-01-0.924D-01 0.127D+00-0.114D+00 0.146D+00 Coeff-Com: -0.800D+00 0.170D+01 Coeff: -0.152D-01 0.468D-01-0.924D-01 0.127D+00-0.114D+00 0.146D+00 Coeff: -0.800D+00 0.170D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.36D-05 DE=-1.16D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.218389893226231 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 7.37D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.218389893226231 IErMin= 9 ErrMin= 7.37D-08 ErrMax= 7.37D-08 EMaxC= 1.00D-01 BMatC= 8.90D-13 BMatP= 6.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.934D-02 0.184D-01-0.282D-01 0.800D-01-0.109D+00 Coeff-Com: 0.194D+00-0.567D+00 0.142D+01 Coeff: 0.295D-02-0.934D-02 0.184D-01-0.282D-01 0.800D-01-0.109D+00 Coeff: 0.194D+00-0.567D+00 0.142D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.92D-07 MaxDP=2.69D-06 DE=-2.37D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.218389893213285 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.218389893213285 IErMin=10 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 8.23D-14 BMatP= 8.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.437D-02-0.856D-02 0.120D-01-0.213D-01 0.249D-01 Coeff-Com: -0.314D-01 0.939D-01-0.465D+00 0.139D+01 Coeff: -0.140D-02 0.437D-02-0.856D-02 0.120D-01-0.213D-01 0.249D-01 Coeff: -0.314D-01 0.939D-01-0.465D+00 0.139D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.29D-08 MaxDP=4.83D-07 DE=-1.29D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.218389893212461 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.38D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.218389893212461 IErMin=11 ErrMin= 7.38D-09 ErrMax= 7.38D-09 EMaxC= 1.00D-01 BMatC= 6.21D-15 BMatP= 8.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-03-0.175D-02 0.337D-02-0.480D-02 0.905D-02-0.110D-01 Coeff-Com: 0.160D-01-0.461D-01 0.192D+00-0.709D+00 0.155D+01 Coeff: 0.564D-03-0.175D-02 0.337D-02-0.480D-02 0.905D-02-0.110D-01 Coeff: 0.160D-01-0.461D-01 0.192D+00-0.709D+00 0.155D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=1.15D-07 DE=-8.24D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.218389893212461 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.94D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.218389893212461 IErMin=12 ErrMin= 1.94D-09 ErrMax= 1.94D-09 EMaxC= 1.00D-01 BMatC= 3.74D-16 BMatP= 6.21D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-03 0.101D-02-0.199D-02 0.303D-02-0.465D-02 0.469D-02 Coeff-Com: -0.575D-02 0.180D-01-0.808D-01 0.310D+00-0.829D+00 0.159D+01 Coeff: -0.327D-03 0.101D-02-0.199D-02 0.303D-02-0.465D-02 0.469D-02 Coeff: -0.575D-02 0.180D-01-0.808D-01 0.310D+00-0.829D+00 0.159D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=2.24D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.04D-09 MaxDP=2.24D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.218389893212 A.U. after 13 cycles Convg = 0.4042D-08 -V/T = 1.0117 KE=-1.864609928660D+01 PE=-2.006389424893D+02 EE= 9.942547735605D+01 Leave Link 502 at Wed May 5 15:01:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 15:01:08 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 15:01:08 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 15:01:08 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.70498010D-01 2.64169964D-01 5.57260436D-01 Cartesian Forces: Max 0.104554816 RMS 0.022844711 Leave Link 716 at Wed May 5 15:01:08 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.218389893212 ONIOM: gridpoint 2 method: high system: model energy: -230.568610363773 ONIOM: gridpoint 3 method: low system: real energy: 0.147378394253 ONIOM: extrapolated energy = -230.639621862732 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=0.1073) and UGrDif(L=0.2824) is 100.78 degs Angle of Force (L=0.1855) and UGrDif(L=0.2824) is 31.67 degs Angle of Force (L=0.1855) and DerCp (L=0.1073) is 132.46 degs Conical Intersection: SCoef= 0.00057352 EDif= -0.00008099 (' Scaled Projected Gradient of iVec State. ') -0.0000744631 0.0000040224 -0.0000566544 0.0000687647 0.0000402369 0.0000478472 -0.0000235711 0.0000298047 0.0000263895 -0.0000593363 -0.0000256214 -0.0001194829 0.0000506630 0.0000019238 0.0000378670 -0.0000118737 -0.0000536188 0.0000124382 -0.0000126041 0.0000008482 -0.0000066687 0.0000375682 -0.0000012419 0.0000123248 -0.0000123427 0.0000085677 -0.0000015246 0.0000156484 0.0000033975 0.0000070441 0.0000145863 -0.0000277663 -0.0000093798 -0.0000049733 0.0000128194 -0.0000027805 -0.0000012494 -0.0000243472 -0.0000141273 -0.0000148445 -0.0000000383 0.0000064342 -0.0000166494 0.0000048929 -0.0000092137 0.0000042026 -0.0000021685 0.0000022001 0.0000074608 0.0000105684 0.0000157494 -0.0000023968 0.0000025916 0.0000019039 -0.0000013526 0.0000035388 0.0000020360 -0.0000085095 0.0000070861 0.0000165645 -0.0000050881 0.0000069415 0.0000117685 0.0000078118 -0.0000012252 0.0000000648 0.0000137490 0.0000224665 0.0000088109 0.0000111894 -0.0000075552 0.0000239354 -0.0000151563 0.0000066231 0.0000077176 0.0000196380 0.0000215689 -0.0000172944 -0.0000011457 -0.0000112776 -0.0000103606 0.0000107848 0.0000062668 -0.0000026573 0.0000388901 -0.0000205575 0.0000155025 0.0000062409 -0.0000043445 -0.0000107158 -0.0000021131 -0.0000040291 -0.0000062824 -0.0000251147 -0.0000129814 0.0000135210 -0.0000035688 -0.0000015294 -0.0000070197 -0.0000108449 0.0000041369 0.0000040422 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 15:01:08 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074463 -0.000004022 0.000056654 2 6 -0.000068765 -0.000040237 -0.000047847 3 6 0.000023571 -0.000029805 -0.000026390 4 6 0.000059336 0.000025621 0.000119483 5 6 -0.000050663 -0.000001924 -0.000037867 6 6 0.000011874 0.000053619 -0.000012438 7 1 0.000012604 -0.000000848 0.000006669 8 1 -0.000037568 0.000001242 -0.000012325 9 1 0.000012343 -0.000008568 0.000001525 10 1 -0.000015648 -0.000003397 -0.000007044 11 6 -0.000014586 0.000027766 0.000009380 12 1 0.000004973 -0.000012819 0.000002780 13 1 0.000001249 0.000024347 0.000014127 14 6 0.000014845 0.000000038 -0.000006434 15 1 0.000016649 -0.000004893 0.000009214 16 1 -0.000004203 0.000002169 -0.000002200 17 6 -0.000007461 -0.000010568 -0.000015749 18 1 0.000002397 -0.000002592 -0.000001904 19 1 0.000001353 -0.000003539 -0.000002036 20 6 0.000008509 -0.000007086 -0.000016565 21 1 0.000005088 -0.000006942 -0.000011768 22 1 -0.000007812 0.000001225 -0.000000065 23 6 -0.000013749 -0.000022466 -0.000008811 24 1 -0.000011189 0.000007555 -0.000023935 25 1 0.000015156 -0.000006623 -0.000007718 26 6 -0.000019638 -0.000021569 0.000017294 27 1 0.000001146 0.000011278 0.000010361 28 1 -0.000010785 -0.000006267 0.000002657 29 6 -0.000038890 0.000020557 -0.000015503 30 1 -0.000006241 0.000004344 0.000010716 31 1 0.000002113 0.000004029 0.000006282 32 6 0.000025115 0.000012981 -0.000013521 33 1 0.000003569 0.000001529 0.000007020 34 1 0.000010845 -0.000004137 -0.000004042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119483 RMS 0.000023918 Leave Link 716 at Wed May 5 15:01:08 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085146 RMS 0.000015598 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 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00465 0.00533 0.00544 0.00712 0.00886 Eigenvalues --- 0.01207 0.01399 0.01445 0.01545 0.01632 Eigenvalues --- 0.01960 0.01973 0.02236 0.02575 0.02927 Eigenvalues --- 0.03600 0.03635 0.03723 0.04263 0.04442 Eigenvalues --- 0.04563 0.04799 0.04848 0.04941 0.05008 Eigenvalues --- 0.05162 0.05381 0.05991 0.06178 0.06337 Eigenvalues --- 0.06765 0.07625 0.08044 0.08336 0.08461 Eigenvalues --- 0.08495 0.08547 0.08561 0.08606 0.09178 Eigenvalues --- 0.09454 0.09642 0.12028 0.12253 0.12325 Eigenvalues --- 0.12423 0.12763 0.12784 0.13951 0.14370 Eigenvalues --- 0.15558 0.15634 0.15976 0.17949 0.20780 Eigenvalues --- 0.21417 0.21806 0.22082 0.22427 0.23104 Eigenvalues --- 0.23896 0.25406 0.27295 0.29421 0.29570 Eigenvalues --- 0.29882 0.30297 0.30531 0.30650 0.30996 Eigenvalues --- 0.31158 0.31199 0.31217 0.31259 0.31279 Eigenvalues --- 0.31284 0.31291 0.31295 0.31310 0.31316 Eigenvalues --- 0.31348 0.31352 0.31356 0.31410 0.32260 Eigenvalues --- 0.33582 0.34404 0.35024 0.36638 0.36721 Eigenvalues --- 0.36743 0.36752 0.40458 0.42173 0.45679 Eigenvalues --- 0.50309 Angle between quadratic step and forces= 66.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059036 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79997 -0.00008 0.00000 -0.00016 -0.00016 2.79981 R2 2.63577 0.00004 0.00000 0.00010 0.00010 2.63587 R3 2.76963 -0.00002 0.00000 -0.00003 -0.00003 2.76960 R4 2.72535 0.00000 0.00000 -0.00002 -0.00002 2.72533 R5 2.03878 0.00001 0.00000 0.00001 0.00001 2.03879 R6 2.78646 0.00002 0.00000 0.00014 0.00014 2.78660 R7 2.03371 -0.00004 0.00000 -0.00011 -0.00011 2.03360 R8 2.77251 0.00003 0.00000 0.00012 0.00012 2.77263 R9 2.78048 -0.00003 0.00000 -0.00009 -0.00009 2.78039 R10 2.64696 -0.00004 0.00000 -0.00001 -0.00001 2.64695 R11 2.02950 -0.00001 0.00000 -0.00003 -0.00003 2.02947 R12 2.02947 0.00002 0.00000 0.00004 0.00004 2.02951 R13 2.12351 0.00001 0.00000 0.00004 0.00004 2.12355 R14 2.12516 -0.00002 0.00000 -0.00005 -0.00005 2.12511 R15 2.88100 -0.00004 0.00000 -0.00005 -0.00005 2.88095 R16 2.12023 -0.00002 0.00000 -0.00002 -0.00002 2.12020 R17 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 R18 2.86997 -0.00004 0.00000 -0.00007 -0.00007 2.86990 R19 2.11972 0.00000 0.00000 -0.00001 -0.00001 2.11972 R20 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 R21 2.86715 0.00000 0.00000 -0.00003 -0.00003 2.86712 R22 2.12503 0.00001 0.00000 0.00002 0.00002 2.12505 R23 2.12083 0.00001 0.00000 0.00001 0.00001 2.12085 R24 2.86477 0.00001 0.00000 -0.00002 -0.00002 2.86475 R25 2.12804 0.00002 0.00000 0.00011 0.00011 2.12815 R26 2.12241 0.00001 0.00000 0.00000 0.00000 2.12241 R27 2.88040 0.00002 0.00000 0.00009 0.00009 2.88049 R28 2.12056 0.00001 0.00000 0.00005 0.00005 2.12062 R29 2.12202 0.00001 0.00000 0.00003 0.00003 2.12204 R30 2.86780 -0.00004 0.00000 -0.00007 -0.00007 2.86773 R31 2.11927 -0.00001 0.00000 -0.00001 -0.00001 2.11927 R32 2.12128 0.00001 0.00000 0.00001 0.00001 2.12129 R33 2.86661 -0.00005 0.00000 -0.00013 -0.00013 2.86648 R34 2.12092 0.00001 0.00000 0.00000 0.00000 2.12092 R35 2.12108 -0.00001 0.00000 -0.00004 -0.00004 2.12105 A1 2.01094 0.00001 0.00000 -0.00001 -0.00001 2.01093 A2 2.08947 0.00000 0.00000 0.00003 0.00003 2.08950 A3 2.16248 -0.00002 0.00000 -0.00003 -0.00003 2.16245 A4 2.11331 0.00000 0.00000 -0.00001 -0.00001 2.11330 A5 2.06742 0.00001 0.00000 0.00007 0.00007 2.06749 A6 2.09639 -0.00001 0.00000 -0.00007 -0.00007 2.09631 A7 1.44826 0.00001 0.00000 -0.00004 -0.00004 1.44821 A8 2.07947 0.00000 0.00000 -0.00004 -0.00004 2.07943 A9 2.08795 -0.00001 0.00000 -0.00002 -0.00002 2.08793 A10 2.07720 -0.00002 0.00000 -0.00017 -0.00017 2.07703 A11 2.10993 0.00009 0.00000 0.00037 0.00037 2.11030 A12 2.09303 -0.00006 0.00000 -0.00024 -0.00024 2.09279 A13 2.01589 -0.00001 0.00000 -0.00011 -0.00011 2.01579 A14 2.11012 0.00000 0.00000 0.00002 0.00002 2.11014 A15 2.14811 0.00001 0.00000 0.00009 0.00009 2.14820 A16 1.97489 0.00000 0.00000 0.00005 0.00005 1.97494 A17 2.15032 0.00000 0.00000 -0.00005 -0.00005 2.15026 A18 2.15311 0.00000 0.00000 0.00001 0.00001 2.15312 A19 1.92044 0.00000 0.00000 0.00007 0.00007 1.92051 A20 1.90692 0.00000 0.00000 -0.00009 -0.00009 1.90683 A21 1.97574 0.00000 0.00000 -0.00001 -0.00001 1.97573 A22 1.86843 0.00000 0.00000 0.00002 0.00002 1.86844 A23 1.89763 0.00002 0.00000 0.00013 0.00013 1.89775 A24 1.89144 -0.00002 0.00000 -0.00011 -0.00011 1.89133 A25 1.90144 -0.00001 0.00000 -0.00009 -0.00009 1.90136 A26 1.88436 0.00000 0.00000 0.00010 0.00010 1.88446 A27 1.98857 0.00002 0.00000 0.00003 0.00003 1.98860 A28 1.87028 0.00000 0.00000 -0.00002 -0.00002 1.87026 A29 1.91172 -0.00001 0.00000 -0.00010 -0.00010 1.91162 A30 1.90374 0.00000 0.00000 0.00007 0.00007 1.90381 A31 1.91438 0.00002 0.00000 0.00004 0.00004 1.91442 A32 1.90866 0.00000 0.00000 -0.00001 -0.00001 1.90865 A33 1.95830 -0.00004 0.00000 -0.00010 -0.00010 1.95821 A34 1.86504 -0.00001 0.00000 0.00002 0.00002 1.86506 A35 1.91452 0.00001 0.00000 0.00000 0.00000 1.91451 A36 1.90054 0.00002 0.00000 0.00005 0.00005 1.90059 A37 1.90444 -0.00001 0.00000 -0.00004 -0.00004 1.90440 A38 1.89769 0.00000 0.00000 -0.00001 -0.00001 1.89769 A39 1.97623 0.00002 0.00000 0.00001 0.00001 1.97624 A40 1.87108 0.00000 0.00000 0.00002 0.00002 1.87110 A41 1.90912 0.00001 0.00000 0.00007 0.00007 1.90919 A42 1.90236 -0.00001 0.00000 -0.00005 -0.00005 1.90231 A43 1.92553 -0.00001 0.00000 -0.00022 -0.00022 1.92532 A44 1.93197 0.00000 0.00000 0.00006 0.00005 1.93203 A45 1.93879 0.00000 0.00000 -0.00003 -0.00003 1.93877 A46 1.86658 0.00000 0.00000 0.00008 0.00008 1.86665 A47 1.88827 -0.00001 0.00000 -0.00012 -0.00012 1.88815 A48 1.91078 0.00002 0.00000 0.00023 0.00023 1.91102 A49 1.88730 0.00000 0.00000 0.00005 0.00005 1.88735 A50 1.89856 -0.00001 0.00000 -0.00006 -0.00006 1.89849 A51 1.97672 0.00002 0.00000 0.00017 0.00017 1.97689 A52 1.86957 0.00001 0.00000 0.00001 0.00001 1.86958 A53 1.90572 -0.00001 0.00000 -0.00006 -0.00006 1.90566 A54 1.92265 -0.00001 0.00000 -0.00011 -0.00011 1.92253 A55 1.91995 0.00001 0.00000 0.00011 0.00011 1.92006 A56 1.90272 0.00001 0.00000 0.00003 0.00003 1.90275 A57 1.97384 -0.00002 0.00000 -0.00010 -0.00010 1.97374 A58 1.86418 0.00000 0.00000 0.00000 0.00000 1.86418 A59 1.90032 0.00000 0.00000 -0.00006 -0.00006 1.90026 A60 1.89954 0.00001 0.00000 0.00003 0.00003 1.89956 A61 1.98064 0.00000 0.00000 -0.00002 -0.00002 1.98062 A62 1.90762 0.00001 0.00000 0.00003 0.00003 1.90765 A63 1.90188 0.00000 0.00000 0.00001 0.00001 1.90189 A64 1.89881 -0.00001 0.00000 0.00000 0.00000 1.89881 A65 1.90038 0.00000 0.00000 -0.00004 -0.00004 1.90034 A66 1.87143 0.00000 0.00000 0.00002 0.00002 1.87146 D1 -0.69741 0.00001 0.00000 0.00010 0.00010 -0.69731 D2 2.56221 0.00001 0.00000 0.00026 0.00026 2.56247 D3 2.65093 0.00000 0.00000 0.00014 0.00014 2.65107 D4 -0.37264 0.00001 0.00000 0.00031 0.00031 -0.37233 D5 -0.14772 0.00000 0.00000 -0.00009 -0.00009 -0.14781 D6 3.09669 -0.00001 0.00000 -0.00019 -0.00019 3.09650 D7 2.77739 0.00000 0.00000 -0.00013 -0.00013 2.77727 D8 -0.26138 0.00000 0.00000 -0.00023 -0.00023 -0.26161 D9 -0.39881 0.00001 0.00000 0.00010 0.00010 -0.39871 D10 -2.44540 0.00000 0.00000 0.00010 0.00010 -2.44530 D11 1.72832 0.00003 0.00000 0.00031 0.00031 1.72863 D12 2.96843 0.00000 0.00000 0.00015 0.00015 2.96858 D13 0.92185 0.00000 0.00000 0.00014 0.00014 0.92200 D14 -1.18762 0.00002 0.00000 0.00036 0.00036 -1.18726 D15 1.24753 0.00001 0.00000 0.00009 0.00009 1.24762 D16 -2.93931 0.00000 0.00000 0.00003 0.00003 -2.93928 D17 -2.01403 0.00001 0.00000 -0.00007 -0.00007 -2.01410 D18 0.08231 0.00000 0.00000 -0.00013 -0.00013 0.08219 D19 -1.27970 -0.00001 0.00000 -0.00024 -0.00024 -1.27994 D20 1.94546 0.00001 0.00000 0.00032 0.00032 1.94578 D21 2.91546 -0.00001 0.00000 -0.00016 -0.00016 2.91530 D22 -0.14256 0.00001 0.00000 0.00039 0.00039 -0.14217 D23 0.77223 0.00000 0.00000 0.00027 0.00027 0.77250 D24 -2.50929 0.00000 0.00000 0.00034 0.00034 -2.50895 D25 -2.45210 -0.00001 0.00000 -0.00025 -0.00025 -2.45235 D26 0.54956 -0.00001 0.00000 -0.00018 -0.00018 0.54938 D27 1.94336 0.00000 0.00000 -0.00052 -0.00052 1.94284 D28 -0.11922 0.00000 0.00000 -0.00052 -0.00052 -0.11973 D29 -2.24590 -0.00002 0.00000 -0.00084 -0.00084 -2.24673 D30 -1.11391 0.00001 0.00000 0.00003 0.00003 -1.11388 D31 3.10670 0.00002 0.00000 0.00004 0.00004 3.10674 D32 0.98002 0.00000 0.00000 -0.00028 -0.00028 0.97974 D33 0.10391 -0.00001 0.00000 -0.00012 -0.00012 0.10379 D34 -3.14069 -0.00001 0.00000 -0.00002 -0.00002 -3.14071 D35 -2.89437 -0.00001 0.00000 -0.00018 -0.00018 -2.89455 D36 0.14421 -0.00001 0.00000 -0.00008 -0.00008 0.14413 D37 1.20103 -0.00001 0.00000 0.00026 0.00026 1.20129 D38 -3.05664 -0.00001 0.00000 0.00025 0.00025 -3.05639 D39 -0.93918 0.00000 0.00000 0.00043 0.00043 -0.93875 D40 -2.94230 0.00000 0.00000 0.00043 0.00043 -2.94187 D41 -0.91679 0.00000 0.00000 0.00042 0.00042 -0.91637 D42 1.20068 0.00001 0.00000 0.00061 0.00061 1.20128 D43 -0.91718 0.00001 0.00000 0.00046 0.00046 -0.91672 D44 1.10833 0.00000 0.00000 0.00045 0.00045 1.10878 D45 -3.05739 0.00002 0.00000 0.00063 0.00063 -3.05676 D46 -0.42395 -0.00001 0.00000 -0.00030 -0.00030 -0.42426 D47 -2.46395 -0.00001 0.00000 -0.00034 -0.00034 -2.46430 D48 1.70851 -0.00001 0.00000 -0.00034 -0.00034 1.70816 D49 -2.55853 0.00000 0.00000 -0.00014 -0.00014 -2.55866 D50 1.68466 0.00000 0.00000 -0.00018 -0.00018 1.68448 D51 -0.42607 0.00000 0.00000 -0.00018 -0.00018 -0.42624 D52 1.68271 0.00001 0.00000 -0.00010 -0.00010 1.68261 D53 -0.35729 0.00000 0.00000 -0.00014 -0.00014 -0.35743 D54 -2.46802 0.00000 0.00000 -0.00014 -0.00014 -2.46816 D55 -0.74628 0.00000 0.00000 -0.00059 -0.00059 -0.74687 D56 1.28914 -0.00001 0.00000 -0.00059 -0.00059 1.28855 D57 -2.87690 -0.00001 0.00000 -0.00066 -0.00066 -2.87755 D58 1.38610 0.00000 0.00000 -0.00061 -0.00061 1.38550 D59 -2.86166 -0.00001 0.00000 -0.00061 -0.00061 -2.86227 D60 -0.74451 -0.00001 0.00000 -0.00067 -0.00067 -0.74519 D61 -2.86168 0.00001 0.00000 -0.00055 -0.00055 -2.86223 D62 -0.82626 0.00000 0.00000 -0.00056 -0.00056 -0.82682 D63 1.29089 0.00000 0.00000 -0.00062 -0.00062 1.29027 D64 1.45141 0.00000 0.00000 -0.00001 -0.00001 1.45140 D65 -0.67127 0.00000 0.00000 -0.00002 -0.00002 -0.67129 D66 -2.71123 -0.00001 0.00000 -0.00007 -0.00007 -2.71130 D67 -0.67660 0.00000 0.00000 -0.00001 -0.00001 -0.67661 D68 -2.79928 0.00000 0.00000 -0.00002 -0.00002 -2.79930 D69 1.44395 0.00000 0.00000 -0.00007 -0.00007 1.44388 D70 -2.71726 0.00000 0.00000 -0.00005 -0.00005 -2.71731 D71 1.44325 0.00000 0.00000 -0.00006 -0.00006 1.44319 D72 -0.59671 0.00000 0.00000 -0.00011 -0.00011 -0.59682 D73 -2.88014 0.00001 0.00000 0.00012 0.00012 -2.88002 D74 -0.85540 0.00001 0.00000 0.00012 0.00012 -0.85528 D75 1.28864 0.00001 0.00000 0.00004 0.00004 1.28868 D76 -0.76420 -0.00001 0.00000 -0.00025 -0.00025 -0.76444 D77 1.26054 -0.00001 0.00000 -0.00024 -0.00024 1.26030 D78 -2.87861 -0.00001 0.00000 -0.00032 -0.00032 -2.87893 D79 1.26406 0.00000 0.00000 -0.00010 -0.00010 1.26397 D80 -2.99438 0.00000 0.00000 -0.00009 -0.00009 -2.99447 D81 -0.85035 0.00000 0.00000 -0.00017 -0.00017 -0.85052 D82 -0.37778 0.00000 0.00000 0.00048 0.00048 -0.37730 D83 1.66092 0.00001 0.00000 0.00056 0.00056 1.66148 D84 -2.50671 0.00001 0.00000 0.00055 0.00055 -2.50617 D85 -2.48178 -0.00001 0.00000 0.00035 0.00035 -2.48143 D86 -0.44308 0.00000 0.00000 0.00042 0.00042 -0.44265 D87 1.67247 0.00000 0.00000 0.00041 0.00041 1.67288 D88 1.75286 0.00000 0.00000 0.00044 0.00044 1.75330 D89 -2.49162 0.00001 0.00000 0.00051 0.00051 -2.49111 D90 -0.37607 0.00001 0.00000 0.00050 0.00050 -0.37557 D91 1.29300 0.00000 0.00000 0.00004 0.00004 1.29304 D92 -2.86260 0.00000 0.00000 0.00007 0.00007 -2.86253 D93 -0.82838 0.00000 0.00000 0.00007 0.00007 -0.82831 D94 -0.84689 0.00000 0.00000 0.00001 0.00001 -0.84689 D95 1.28070 0.00000 0.00000 0.00003 0.00003 1.28073 D96 -2.96828 0.00000 0.00000 0.00004 0.00004 -2.96824 D97 -2.87284 0.00000 0.00000 0.00003 0.00003 -2.87281 D98 -0.74525 0.00000 0.00000 0.00006 0.00006 -0.74519 D99 1.28896 0.00000 0.00000 0.00006 0.00006 1.28902 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002196 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-1.469199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 15:01:10 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009298 -3.038669 -0.219791 2 6 0 1.279018 -2.613280 0.375528 3 6 0 2.329771 -2.058468 -0.441778 4 6 0 1.416476 -0.902947 -0.513367 5 6 0 0.206888 -1.002167 -1.337842 6 6 0 -0.510410 -2.198925 -1.214429 7 1 0 1.459930 -2.828328 1.417164 8 1 0 3.312010 -1.934937 -0.019866 9 1 0 -0.158048 -0.153848 -1.886065 10 1 0 -1.412654 -2.405622 -1.759081 11 6 0 -0.785567 -4.107276 0.415425 12 1 0 -0.112538 -4.749590 1.045695 13 1 0 -1.223979 -4.770277 -0.380100 14 6 0 -1.922713 -3.586702 1.287266 15 1 0 -2.704285 -3.124179 0.628466 16 1 0 -2.398090 -4.465991 1.797820 17 6 0 -1.483588 -2.580891 2.336987 18 1 0 -0.397383 -2.731099 2.573254 19 1 0 -2.051691 -2.763217 3.287503 20 6 0 -1.716829 -1.149252 1.892072 21 1 0 -1.405963 -1.042581 0.816644 22 1 0 -2.816456 -0.930648 1.943044 23 6 0 1.755950 0.370442 0.140864 24 1 0 1.963726 1.163462 -0.631279 25 1 0 2.687542 0.263169 0.758969 26 6 0 0.612264 0.854929 1.024445 27 1 0 0.796374 1.933400 1.274043 28 1 0 -0.343049 0.810281 0.435911 29 6 0 0.471378 0.062316 2.310851 30 1 0 0.954943 -0.943119 2.197045 31 1 0 1.021047 0.595900 3.131368 32 6 0 -0.972069 -0.132456 2.734444 33 1 0 -0.993129 -0.454507 3.809380 34 1 0 -1.505033 0.853388 2.672301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481594 0.000000 3 C 2.545843 1.442181 0.000000 4 C 2.584633 1.932425 1.474605 0.000000 5 C 2.333263 2.584721 2.534824 1.467211 0.000000 6 C 1.394844 2.429343 2.946752 2.425683 1.400706 7 H 2.209637 1.078879 2.192024 2.726889 3.534831 8 H 3.505607 2.179344 1.076134 2.213955 3.499843 9 H 3.334784 3.637137 3.450041 2.219139 1.073952 10 H 2.177055 3.441624 3.982656 3.437123 2.184043 11 C 1.465611 2.548750 3.825930 3.997420 3.701434 12 H 2.130578 2.636166 3.926778 4.423259 4.452691 13 H 2.121229 3.389484 4.470665 4.684656 4.142861 14 C 2.496541 3.468415 4.838255 4.647042 4.255140 15 H 2.826625 4.023891 5.255747 4.818540 4.104172 16 H 3.437198 4.356212 5.758874 5.708571 5.349426 17 C 2.986671 3.388268 4.747227 4.398907 4.342170 18 H 2.836603 2.766623 4.120706 4.019882 4.318683 19 H 4.067968 4.426704 5.796673 5.471325 5.440247 20 C 3.308403 3.663112 4.759044 3.957828 3.762269 21 H 2.647497 3.141784 4.070793 3.123234 2.691604 22 H 4.123318 4.696943 5.782993 4.894123 4.462055 23 C 3.855932 3.030697 2.562878 1.471319 2.543663 24 H 4.660478 3.968156 3.248188 2.140895 2.876745 25 H 4.374135 3.225666 2.638141 2.143426 3.485876 26 C 4.134558 3.590840 3.686125 2.470172 3.032084 27 H 5.253772 4.659676 4.607641 3.409432 3.973285 28 H 3.918641 3.788867 4.017962 2.632908 2.594917 29 C 4.031292 3.399496 3.940598 3.130679 3.809992 30 H 3.340986 2.492466 3.177662 2.749719 3.613654 31 H 5.049949 4.237929 4.639590 3.960682 4.815653 32 C 4.254469 4.097116 4.969914 4.104519 4.327799 33 H 4.886721 4.649117 5.629094 4.969249 5.313555 34 H 5.074399 5.004387 5.734292 4.665662 4.738671 6 7 8 9 10 6 C 0.000000 7 H 3.347188 0.000000 8 H 4.013424 2.508665 0.000000 9 H 2.181190 4.547748 4.323920 0.000000 10 H 1.073971 4.303365 5.056567 2.580822 0.000000 11 C 2.524667 2.771542 4.658183 4.617383 2.831491 12 H 3.431087 2.510357 4.559081 5.451434 3.879595 13 H 2.795914 3.768911 5.361354 4.971473 2.743862 14 C 3.190455 3.469046 5.642628 4.996855 3.306862 15 H 3.010888 4.248560 6.166882 4.650705 2.808027 16 H 4.216227 4.208463 6.505034 6.097817 4.227026 17 C 3.702098 3.093800 5.382357 5.047946 4.100429 18 H 3.826556 2.189888 4.595404 5.156067 4.461596 19 H 4.791802 3.979182 6.355630 6.095941 5.099437 20 C 3.493940 3.624450 5.437098 4.206537 3.873230 21 H 2.502879 3.429703 4.873943 3.106730 2.914152 22 H 4.110476 4.707996 6.513042 4.725741 4.225155 23 C 3.684407 3.456689 2.786024 2.836673 4.621296 24 H 4.215099 4.514899 3.433915 2.794946 5.040857 25 H 4.492561 3.390812 2.414170 3.907364 5.502239 26 C 3.949554 3.799888 4.020270 3.175229 4.741255 27 H 4.997629 4.809870 4.792355 3.905613 5.736441 28 H 3.436124 4.177687 4.593845 2.520980 4.037830 29 C 4.301711 3.183039 4.182159 4.249354 5.119047 30 H 3.919498 2.101723 3.384400 4.305054 4.836875 31 H 5.389097 3.854408 4.645851 5.208362 6.232859 32 C 4.480739 3.862327 5.402638 4.691715 5.055013 33 H 5.339913 4.168360 5.948867 5.764187 5.915286 34 H 5.041087 4.890952 6.182752 4.858765 5.501529 11 12 13 14 15 11 C 0.000000 12 H 1.123732 0.000000 13 H 1.124560 1.807933 0.000000 14 C 1.524535 2.165040 2.160830 0.000000 15 H 2.166413 3.087587 2.432724 1.121962 0.000000 16 H 2.154048 2.422781 2.492882 1.122407 1.805990 17 C 2.551369 2.872362 3.499052 1.518684 2.168941 18 H 2.588586 2.547328 3.682908 2.170819 3.042780 19 H 3.414440 3.568150 4.262008 2.166960 2.761640 20 C 3.434771 4.031444 4.303195 2.519791 2.544034 21 H 3.152496 3.932853 3.919315 2.638384 2.460509 22 H 4.068059 4.764528 4.761904 2.878098 2.559742 23 C 5.156031 5.524915 5.964760 5.523205 5.687164 24 H 6.036132 6.487472 6.740461 6.430341 6.462287 25 H 5.592969 5.748949 6.475573 6.029516 6.368906 26 C 5.191177 5.651232 6.081733 5.120867 5.195152 27 H 6.303137 6.748379 7.194255 6.153466 6.184699 28 H 4.937470 5.597958 5.708286 4.749063 4.592656 29 C 4.749532 5.009593 5.785275 4.482715 4.803021 30 H 4.026839 4.117565 5.102599 4.012123 4.539539 31 H 5.723642 5.848873 6.794587 5.436967 5.829375 32 C 4.605630 4.990850 5.592247 3.863918 4.047978 33 H 4.990465 5.182772 6.019211 4.127449 4.491483 34 H 5.497209 5.998187 6.404822 4.669816 4.629958 16 17 18 19 20 16 H 0.000000 17 C 2.163473 0.000000 18 H 2.759344 1.121707 0.000000 19 H 2.288796 1.122259 1.802198 0.000000 20 C 3.387294 1.517215 2.169606 2.159686 0.000000 21 H 3.696858 2.164224 2.637045 3.079399 1.124528 22 H 3.562972 2.157552 3.080699 2.398072 1.122304 23 C 6.587309 4.901829 4.491427 5.849725 4.175691 24 H 7.524407 5.891923 5.568795 6.848302 5.026175 25 H 7.021953 5.289342 4.666265 6.165454 4.762074 26 C 6.162186 4.233228 4.034575 5.030812 3.192835 27 H 7.171552 5.167872 4.987039 5.850103 4.025034 28 H 5.823833 4.051539 4.136733 4.880668 2.801329 29 C 5.385408 3.287722 2.937136 3.911951 2.536045 30 H 4.879840 2.940801 2.273145 3.679905 2.697011 31 H 6.252327 4.122650 3.659557 4.555191 3.475252 32 C 4.657287 2.532678 2.666306 2.896957 1.515959 33 H 4.702371 2.632489 2.658155 2.592884 2.163904 34 H 5.464253 3.450676 3.753031 3.709062 2.159671 21 22 23 24 25 21 H 0.000000 22 H 1.808535 0.000000 23 C 3.528599 5.084053 0.000000 24 H 4.279943 5.819157 1.126169 0.000000 25 H 4.297103 5.755105 1.123132 1.807547 0.000000 26 C 2.777943 3.973441 1.524291 2.159413 2.174267 27 H 3.730411 4.658635 2.155857 2.363424 2.575169 28 H 2.169756 3.379353 2.164788 2.566095 3.096479 29 C 2.641564 3.454144 2.540455 3.477895 2.712944 30 H 2.736654 3.779964 2.568060 3.668071 2.554426 31 H 3.732687 4.297546 3.087722 3.920241 2.918252 32 C 2.166690 2.159905 3.797585 4.650418 4.177532 33 H 3.077780 2.652252 4.657895 5.574969 4.833985 34 H 2.654802 2.331187 4.156371 4.800216 4.646168 26 27 28 29 30 26 C 0.000000 27 H 1.122183 0.000000 28 H 1.122937 1.806142 0.000000 29 C 1.517539 2.163689 2.176727 0.000000 30 H 2.173798 3.025135 2.803710 1.121467 0.000000 31 H 2.161788 2.299792 3.028566 1.122541 1.801641 32 C 2.531627 3.086734 2.562747 1.516874 2.158552 33 H 3.470990 3.915655 3.660954 2.158119 2.575529 34 H 2.682979 2.901383 2.520616 2.159314 3.082984 31 32 33 34 31 H 0.000000 32 C 2.158834 0.000000 33 H 2.370646 1.122340 0.000000 34 H 2.580334 1.122409 1.807093 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8897700 0.7501084 0.5029642 Leave Link 202 at Wed May 5 15:01:11 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 15:01:11 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 444.048092771 ECS= 5.597503860 EG= 0.628152675 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.273749305 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 526.2817785482 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 15:01:11 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 15:01:11 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 15:01:11 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 15:01:12 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.147381416824715 DIIS: error= 6.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.147381416824715 IErMin= 1 ErrMin= 6.72D-05 ErrMax= 6.72D-05 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 3.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.50D-05 MaxDP=1.54D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.147380130256806 Delta-E= -0.000001286568 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.147380130256806 IErMin= 2 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 3.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D+00 0.156D+01 Coeff: -0.565D+00 0.156D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.15D-04 DE=-1.29D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.147379821036338 Delta-E= -0.000000309220 Rises=F Damp=F DIIS: error= 6.55D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.147379821036338 IErMin= 3 ErrMin= 6.55D-06 ErrMax= 6.55D-06 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 5.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D+00-0.714D+00 0.150D+01 Coeff: 0.219D+00-0.714D+00 0.150D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=3.68D-05 DE=-3.09D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.147379804115417 Delta-E= -0.000000016921 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.147379804115417 IErMin= 4 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D+00 0.466D+00-0.111D+01 0.178D+01 Coeff: -0.139D+00 0.466D+00-0.111D+01 0.178D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.11D-05 DE=-1.69D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.147379800582712 Delta-E= -0.000000003533 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.147379800582712 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-01-0.102D+00 0.283D+00-0.778D+00 0.157D+01 Coeff: 0.294D-01-0.102D+00 0.283D+00-0.778D+00 0.157D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.41D-05 DE=-3.53D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.147379798743828 Delta-E= -0.000000001839 Rises=F Damp=F DIIS: error= 9.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.147379798743828 IErMin= 6 ErrMin= 9.89D-07 ErrMax= 9.89D-07 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 8.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.536D-02 0.223D-01 0.505D-01-0.124D+01 0.217D+01 Coeff: 0.136D-02-0.536D-02 0.223D-01 0.505D-01-0.124D+01 0.217D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.00D-05 DE=-1.84D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.147379796840596 Delta-E= -0.000000001903 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.147379796840596 IErMin= 7 ErrMin= 7.24D-07 ErrMax= 7.24D-07 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 5.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.545D-01-0.116D+00 0.222D+00-0.485D+00-0.160D+00 Coeff-Com: 0.150D+01 Coeff: -0.168D-01 0.545D-01-0.116D+00 0.222D+00-0.485D+00-0.160D+00 Coeff: 0.150D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.64D-05 DE=-1.90D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.147379795803545 Delta-E= -0.000000001037 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.147379795803545 IErMin= 8 ErrMin= 4.55D-07 ErrMax= 4.55D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 3.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-02 0.238D-01-0.495D-01 0.920D-01-0.196D+00-0.774D-01 Coeff-Com: -0.217D+00 0.143D+01 Coeff: -0.753D-02 0.238D-01-0.495D-01 0.920D-01-0.196D+00-0.774D-01 Coeff: -0.217D+00 0.143D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.42D-05 DE=-1.04D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.147379795281154 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.147379795281154 IErMin= 9 ErrMin= 2.30D-07 ErrMax= 2.30D-07 EMaxC= 1.00D-01 BMatC= 9.03D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.107D-01-0.214D-01 0.349D-01-0.104D+00 0.265D+00 Coeff-Com: -0.570D+00 0.156D+00 0.123D+01 Coeff: -0.338D-02 0.107D-01-0.214D-01 0.349D-01-0.104D+00 0.265D+00 Coeff: -0.570D+00 0.156D+00 0.123D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=7.71D-06 DE=-5.22D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.147379795129382 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 9.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.147379795129382 IErMin=10 ErrMin= 9.36D-08 ErrMax= 9.36D-08 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 9.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-03 0.210D-02-0.294D-02-0.134D-02 0.893D-02-0.113D-01 Coeff-Com: 0.721D-01-0.316D+00-0.640D-01 0.131D+01 Coeff: -0.706D-03 0.210D-02-0.294D-02-0.134D-02 0.893D-02-0.113D-01 Coeff: 0.721D-01-0.316D+00-0.640D-01 0.131D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=5.01D-06 DE=-1.52D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.147379795091979 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.147379795091979 IErMin=11 ErrMin= 4.78D-08 ErrMax= 4.78D-08 EMaxC= 1.00D-01 BMatC= 6.65D-13 BMatP= 2.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.241D-03 0.931D-03-0.236D-02-0.136D-01 0.694D-01 Coeff-Com: -0.539D-01-0.136D-01-0.169D+00 0.118D+00 0.106D+01 Coeff: -0.162D-03 0.241D-03 0.931D-03-0.236D-02-0.136D-01 0.694D-01 Coeff: -0.539D-01-0.136D-01-0.169D+00 0.118D+00 0.106D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=8.14D-08 MaxDP=1.00D-06 DE=-3.74D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.147379795088909 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.147379795088909 IErMin=12 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 4.43D-14 BMatP= 6.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-04 0.243D-03-0.611D-03 0.305D-03-0.187D-02-0.683D-02 Coeff-Com: 0.946D-02 0.724D-02 0.390D-01-0.826D-01-0.229D+00 0.127D+01 Coeff: -0.687D-04 0.243D-03-0.611D-03 0.305D-03-0.187D-02-0.683D-02 Coeff: 0.946D-02 0.724D-02 0.390D-01-0.826D-01-0.229D+00 0.127D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.50D-07 DE=-3.07D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.147379795086863 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.96D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.147379795086863 IErMin=13 ErrMin= 5.96D-09 ErrMax= 5.96D-09 EMaxC= 1.00D-01 BMatC= 3.80D-15 BMatP= 4.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-04-0.998D-04 0.269D-03-0.206D-03-0.690D-03 0.455D-02 Coeff-Com: -0.336D-02-0.160D-02-0.128D-01 0.279D-01 0.662D-01-0.515D+00 Coeff-Com: 0.143D+01 Coeff: 0.283D-04-0.998D-04 0.269D-03-0.206D-03-0.690D-03 0.455D-02 Coeff: -0.336D-02-0.160D-02-0.128D-01 0.279D-01 0.662D-01-0.515D+00 Coeff: 0.143D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=4.98D-08 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.04D-09 MaxDP=4.98D-08 DE=-2.05D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.147379795087 A.U. after 14 cycles Convg = 0.4044D-08 -V/T = 1.0028 KE=-5.225858575041D+01 PE=-9.487757145805D+02 EE= 4.748999015778D+02 Leave Link 502 at Wed May 5 15:01:12 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 15:01:12 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 15:01:12 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 15:01:12 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.09450919D-01 4.43041244D-01 5.51477855D-01 Cartesian Forces: Max 0.092046864 RMS 0.021474592 Leave Link 716 at Wed May 5 15:01:12 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 15:01:13 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.4458900414 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 15:01:13 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 1.809D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 15:01:13 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 15:01:13 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -230.886837542081 Leave Link 401 at Wed May 5 15:01:14 2010, MaxMem= 117964800 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 15:01:16 2010, MaxMem= 117964800 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.568624 ITN= 1 MaxIt= 64 E= -230.5686233241 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5686237642 DE=-4.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5686243240 DE=-5.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5686246273 DE=-3.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5686248785 DE=-2.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5686250548 DE=-1.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5686251779 DE=-1.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5686252595 DE=-8.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5686253140 DE=-5.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5686253498 DE=-3.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5686253735 DE=-2.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5686253891 DE=-1.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5686253995 DE=-1.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5686254065 DE=-6.92D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5686669394 ( 1) 0.7513902 ( 9) 0.4158321 ( 14)-0.2242396 ( 5) 0.2112788 ( 13) 0.1522500 ( 4) 0.1310461 ( 11)-0.1239094 ( 20)-0.1007777 ( 47)-0.0957654 ( 22)-0.0940229 ( 52) 0.0809927 ( 64)-0.0709680 ( 30) 0.0685715 ( 17) 0.0669319 ( 69)-0.0603522 ( 101)-0.0575222 ( 28) 0.0563024 ( 38) 0.0542448 ( 41) 0.0513941 ( 73) 0.0462323 ( 23)-0.0456766 ( 37) 0.0440062 ( 2) 0.0417618 ( 7) 0.0407817 ( 78) 0.0381726 ( 6) 0.0378947 ( 67) 0.0377231 ( 152)-0.0362616 ( 131) 0.0347648 ( 125)-0.0338439 ( 59)-0.0336323 ( 21) 0.0335375 ( 49) 0.0328895 ( 58) 0.0324779 ( 68) 0.0322772 ( 57) 0.0321957 ( 53) 0.0317280 ( 32) 0.0316913 ( 88)-0.0302023 ( 80)-0.0291901 ( 65)-0.0288256 ( 24) 0.0275797 ( 29)-0.0267988 ( 96) 0.0258061 ( 91)-0.0248870 ( 55) 0.0247970 ( 63) 0.0224909 ( 112)-0.0223275 ( 12)-0.0221442 ( 19) 0.0213620 ( ( 2) EIGENVALUE -230.5686254111 ( 9) 0.7716724 ( 1)-0.4050809 ( 22)-0.2274928 ( 20)-0.1689080 ( 64)-0.1304828 ( 14) 0.1222106 ( 38) 0.0980510 ( 5)-0.0969433 ( 2) 0.0962256 ( 6) 0.0883037 ( 23)-0.0855609 ( 21) 0.0729612 ( 4)-0.0727640 ( 78) 0.0711600 ( 152)-0.0669056 ( 13)-0.0658135 ( 131) 0.0657761 ( 7) 0.0635029 ( 11) 0.0634940 ( 53) 0.0604861 ( 68) 0.0604707 ( 47) 0.0534496 ( 96) 0.0487348 ( 45)-0.0462950 ( 52)-0.0384722 ( 19) 0.0383822 ( 109)-0.0377740 ( 26) 0.0364466 ( 106) 0.0359503 ( 17)-0.0356290 ( 69) 0.0339476 ( 81) 0.0328215 ( 101) 0.0305999 ( 28)-0.0304563 ( 48)-0.0289533 ( 77)-0.0288050 ( 128)-0.0280501 ( 108) 0.0278724 ( 43) 0.0277208 ( 30)-0.0265660 ( 73)-0.0248406 ( 37)-0.0241099 ( 154) 0.0238082 ( 56) 0.0228692 ( 41)-0.0220775 ( 166) 0.0218269 ( 105) 0.0215424 ( 49)-0.0210662 ( 36) 0.0207752 ( 168) 0.0206884 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192202D+01 2 -0.460675D-02 0.117029D+01 3 0.880486D-03 -0.193573D+00 0.180634D+01 4 0.368250D-01 0.187963D+00 -0.255600D+00 0.137346D+00 5 -0.488082D-01 0.855001D+00 -0.262991D+00 -0.123330D+00 0.872384D+00 6 0.943703D-03 0.910613D-01 0.398478D-01 -0.117583D-02 -0.241374D-01 6 6 0.916190D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193172D+01 2 0.460675D-02 0.164497D+01 3 -0.880477D-03 0.193573D+00 0.175511D+01 4 -0.368250D-01 -0.187963D+00 0.255600D+00 0.149004D+00 5 0.488082D-01 -0.855000D+00 0.262991D+00 0.123330D+00 0.439800D+00 6 -0.943690D-03 -0.910613D-01 -0.398478D-01 0.117584D-02 0.241374D-01 6 6 0.794007D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192687D+01 2 -0.810002D-10 0.140763D+01 3 0.447654D-08 0.258489D-07 0.178073D+01 4 0.304177D-07 0.501424D-08 0.512223D-07 0.143175D+00 5 -0.949540D-08 0.124374D-06 -0.424654D-07 -0.124696D-07 0.656092D+00 6 0.654200D-08 -0.135982D-07 -0.487625D-09 0.541870D-08 0.393617D-08 6 6 0.855099D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed May 5 15:07:21 2010, MaxMem= 117964800 cpu: 364.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 15:07:21 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Wed May 5 15:07:22 2010, MaxMem= 117964800 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 7 NMatS0= 7 NMatT0= 0 NMatD0= 7 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0000415 Derivative Coupling 0.0336003045 -0.0041574137 0.0317218614 -0.0403760950 -0.0621412968 -0.0084304300 -0.0231484935 0.0454438993 0.0167933055 0.0276405686 0.0069346564 -0.0202381595 -0.0147043909 -0.0162070362 0.0013541769 0.0081976442 0.0253408838 -0.0152504894 0.0054783842 -0.0091861727 -0.0032562555 0.0007694676 0.0015674470 -0.0004234804 0.0017387186 0.0003619308 0.0003090664 0.0001399127 0.0003668279 -0.0006633409 -0.0031932631 0.0058675766 0.0055887658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0038572419 0.0058086976 -0.0075050203 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Unscaled Gradient Difference -0.0492705661 0.0298185369 -0.0518253934 0.0864826059 -0.0123024419 0.0007921704 -0.0499130523 -0.0471487215 0.0866060881 -0.0815956612 0.0657011646 -0.1145524413 0.0844454886 0.0624114742 0.0350383139 0.0009386638 -0.0787587308 0.0385194435 0.0012112113 -0.0165221435 0.0025144177 0.0001738991 -0.0039396762 0.0037830480 -0.0111979494 0.0057629050 0.0162494305 -0.0006569370 -0.0010450640 0.0011899109 0.0062934165 -0.0054334509 -0.0035847095 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0130888807 0.0014561481 -0.0147302786 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iOther State -0.0019082407 -0.0313784147 0.0125340085 -0.0196643675 0.0596373437 0.0055339710 0.0543555387 -0.0107893293 -0.0748892783 0.0357484902 -0.0344309109 0.1052607991 -0.0482622786 -0.0310227423 -0.0306114782 -0.0070770727 0.0359668808 -0.0174519648 -0.0047168607 0.0173571852 0.0013592029 -0.0009085942 0.0014977515 -0.0014292987 0.0061716041 -0.0043641723 -0.0114536310 0.0001658025 0.0002618098 0.0000940644 0.0021807245 0.0097955366 -0.0022094827 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0160847455 -0.0125309381 0.0132630878 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Gradient of iVec State. -0.0511788068 -0.0015598778 -0.0392913849 0.0668182384 0.0473349017 0.0063261414 0.0044424864 -0.0579380509 0.0117168098 -0.0458471710 0.0312702536 -0.0092916422 0.0361832100 0.0313887319 0.0044268357 -0.0061384089 -0.0427918499 0.0210674786 -0.0035056493 0.0008350418 0.0038736206 -0.0007346951 -0.0024419247 0.0023537493 -0.0050263453 0.0013987327 0.0047957995 -0.0004911344 -0.0007832542 0.0012839753 0.0084741410 0.0043620857 -0.0057941922 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0029958648 -0.0110747900 -0.0014671909 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 The angle between DerCp and UGrDif has cos=-0.313 and it is: 1.889 rad or :108.26 degrees. The length**2 of DerCp is:0.0136 and GrDif is:0.0711 But the length of DerCp is:0.1164 and GrDif is:0.2666 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1164) and UGrDif(L=0.2666) is 108.26 degs Angle of Force (L=0.1502) and UGrDif(L=0.2666) is 42.33 degs Angle of Force (L=0.1502) and DerCp (L=0.1164) is 147.16 degs Projected Gradient of iVec State. -0.0072686244 -0.0140484968 0.0037430940 0.0059406007 -0.0031127934 -0.0012498857 -0.0008676978 -0.0043466790 0.0005801235 0.0024880883 0.0177672121 0.0071574995 -0.0017360619 -0.0012854634 -0.0048152995 0.0007201394 0.0026972922 -0.0036677914 0.0009041638 -0.0022493275 0.0002905356 -0.0001164376 0.0000946120 0.0008598549 -0.0001818993 -0.0000001567 0.0002319400 -0.0001739232 -0.0001530285 0.0003524934 0.0038219402 0.0110870503 0.0001381510 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0035302882 -0.0064502213 -0.0036207155 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Projected Ivec Gradient: RMS= 0.00308 MAX= 0.01777 Leave Link 1003 at Wed May 5 15:08:48 2010, MaxMem= 117964800 cpu: 86.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.066818238 RMS 0.014874789 Leave Link 716 at Wed May 5 15:08:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 15:08:49 2010, MaxMem= 117964800 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.359757267 ECS= 2.202655358 EG= 0.231085610 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.793498235 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.0779200702 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Wed May 5 15:08:51 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 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 Wed May 5 15:08:51 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 15:08:51 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 15:08:53 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.218401900773486 DIIS: error= 5.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.218401900773486 IErMin= 1 ErrMin= 5.47D-05 ErrMax= 5.47D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.79D-05 MaxDP=1.59D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.218401239780377 Delta-E= -0.000000660993 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.218401239780377 IErMin= 2 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D+00 0.161D+01 Coeff: -0.612D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=1.24D-04 DE=-6.61D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.218401054364051 Delta-E= -0.000000185416 Rises=F Damp=F DIIS: error= 6.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.218401054364051 IErMin= 3 ErrMin= 6.00D-06 ErrMax= 6.00D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D+00-0.837D+00 0.157D+01 Coeff: 0.271D+00-0.837D+00 0.157D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.74D-06 MaxDP=3.64D-05 DE=-1.85D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.218401041625853 Delta-E= -0.000000012738 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.218401041625853 IErMin= 4 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D+00 0.632D+00-0.131D+01 0.188D+01 Coeff: -0.201D+00 0.632D+00-0.131D+01 0.188D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=2.00D-05 DE=-1.27D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.218401038686721 Delta-E= -0.000000002939 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.218401038686721 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 6.40D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00-0.599D+00 0.129D+01-0.221D+01 0.234D+01 Coeff: 0.188D+00-0.599D+00 0.129D+01-0.221D+01 0.234D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=1.99D-05 DE=-2.94D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.218401036580332 Delta-E= -0.000000002106 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.218401036580332 IErMin= 6 ErrMin= 8.16D-07 ErrMax= 8.16D-07 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 6.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-01 0.306D+00-0.670D+00 0.134D+01-0.286D+01 0.298D+01 Coeff: -0.963D-01 0.306D+00-0.670D+00 0.134D+01-0.286D+01 0.298D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=3.22D-05 DE=-2.11D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.218401034636514 Delta-E= -0.000000001944 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.218401034636514 IErMin= 7 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 8.90D-12 BMatP= 3.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-02 0.290D-01-0.538D-01 0.661D-01 0.222D+00-0.837D+00 Coeff-Com: 0.158D+01 Coeff: -0.926D-02 0.290D-01-0.538D-01 0.661D-01 0.222D+00-0.837D+00 Coeff: 0.158D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=1.46D-05 DE=-1.94D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.218401034281456 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.218401034281456 IErMin= 8 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 8.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.400D-02 0.730D-02-0.201D-01 0.132D-01 0.508D-01 Coeff-Com: -0.578D+00 0.153D+01 Coeff: 0.132D-02-0.400D-02 0.730D-02-0.201D-01 0.132D-01 0.508D-01 Coeff: -0.578D+00 0.153D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=6.64D-06 DE=-3.55D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.218401034225181 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.218401034225181 IErMin= 9 ErrMin= 4.81D-08 ErrMax= 4.81D-08 EMaxC= 1.00D-01 BMatC= 2.68D-13 BMatP= 1.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.540D-03-0.472D-03-0.230D-02 0.338D-01-0.492D-01 Coeff-Com: 0.135D+00-0.585D+00 0.147D+01 Coeff: -0.152D-03 0.540D-03-0.472D-03-0.230D-02 0.338D-01-0.492D-01 Coeff: 0.135D+00-0.585D+00 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=1.42D-06 DE=-5.63D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.218401034221472 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.218401034221472 IErMin=10 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 3.03D-14 BMatP= 2.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.156D-02 0.335D-02-0.526D-02 0.862D-03 0.617D-02 Coeff-Com: -0.282D-01 0.131D+00-0.572D+00 0.147D+01 Coeff: 0.467D-03-0.156D-02 0.335D-02-0.526D-02 0.862D-03 0.617D-02 Coeff: -0.282D-01 0.131D+00-0.572D+00 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.18D-08 MaxDP=2.51D-07 DE=-3.71D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.218401034221003 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.82D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.218401034221003 IErMin=11 ErrMin= 7.82D-09 ErrMax= 7.82D-09 EMaxC= 1.00D-01 BMatC= 2.71D-15 BMatP= 3.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.493D-03-0.104D-02 0.149D-02 0.120D-02-0.429D-02 Coeff-Com: 0.133D-01-0.557D-01 0.230D+00-0.768D+00 0.158D+01 Coeff: -0.144D-03 0.493D-03-0.104D-02 0.149D-02 0.120D-02-0.429D-02 Coeff: 0.133D-01-0.557D-01 0.230D+00-0.768D+00 0.158D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=8.90D-08 DE=-4.69D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.218401034221117 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.79D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.218401034221003 IErMin=12 ErrMin= 1.79D-09 ErrMax= 1.79D-09 EMaxC= 1.00D-01 BMatC= 1.74D-16 BMatP= 2.71D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-04-0.231D-03 0.486D-03-0.687D-03-0.499D-03 0.198D-02 Coeff-Com: -0.517D-02 0.216D-01-0.981D-01 0.347D+00-0.882D+00 0.162D+01 Coeff: 0.683D-04-0.231D-03 0.486D-03-0.687D-03-0.499D-03 0.198D-02 Coeff: -0.517D-02 0.216D-01-0.981D-01 0.347D+00-0.882D+00 0.162D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=2.88D-08 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.87D-09 MaxDP=2.88D-08 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.218401034221 A.U. after 13 cycles Convg = 0.2872D-08 -V/T = 1.0117 KE=-1.864608948855D+01 PE=-2.006389372372D+02 EE= 9.942550768980D+01 Leave Link 502 at Wed May 5 15:08:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 15:08:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 15:08:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 15:08:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole = 3.70862162D-01 2.64196153D-01 5.56935453D-01 Cartesian Forces: Max 0.104597896 RMS 0.022851107 Leave Link 716 at Wed May 5 15:08:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.218401034221 ONIOM: gridpoint 2 method: high system: model energy: -230.568625411086 ONIOM: gridpoint 3 method: low system: real energy: 0.147379795087 ONIOM: extrapolated energy = -230.639646650220 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=0.1169) and UGrDif(L=0.2667) is 107.31 degs Angle of Force (L=0.1619) and UGrDif(L=0.2667) is 37.57 degs Angle of Force (L=0.1619) and DerCp (L=0.1169) is 144.88 degs Conical Intersection: SCoef= 0.00031139 EDif= -0.00004153 (' Scaled Projected Gradient of iVec State. ') -0.0000262169 -0.0000164000 0.0000017762 0.0000198887 -0.0000058566 0.0000060246 0.0000152265 -0.0000221720 0.0000290088 -0.0000329869 0.0000302028 -0.0000543651 0.0000128853 0.0000427609 -0.0000001869 0.0000032232 -0.0000119257 0.0000144750 0.0000013854 -0.0000138143 -0.0000086036 -0.0000040333 -0.0000048538 -0.0000033067 -0.0000041303 0.0000034020 0.0000029541 0.0000037437 -0.0000020272 -0.0000036236 0.0000110307 -0.0000086889 -0.0000037071 0.0000057725 -0.0000034283 0.0000014314 -0.0000000271 -0.0000015493 -0.0000011636 -0.0000033987 0.0000103414 0.0000079262 0.0000005365 0.0000048014 0.0000004813 -0.0000040210 -0.0000021938 0.0000024058 0.0000012085 0.0000100239 -0.0000060017 -0.0000057500 0.0000042347 0.0000020327 -0.0000022568 -0.0000002508 -0.0000002903 0.0000115275 -0.0000039028 0.0000037820 0.0000004032 -0.0000043383 -0.0000010141 0.0000061540 0.0000004220 0.0000030372 0.0000150112 -0.0000140071 -0.0000054644 0.0000030477 0.0000045990 -0.0000063816 0.0000054127 0.0000013528 0.0000029983 -0.0000143800 0.0000045961 0.0000095698 -0.0000052054 0.0000068920 0.0000023561 0.0000035232 -0.0000032579 0.0000020325 -0.0000167682 -0.0000038429 0.0000133475 -0.0000098076 0.0000102779 0.0000094087 -0.0000038078 -0.0000028112 -0.0000048412 0.0000076085 -0.0000028415 -0.0000070234 0.0000018040 0.0000009394 -0.0000089979 0.0000033970 -0.0000066839 -0.0000000770 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 15:08:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026217 0.000016400 -0.000001776 2 6 -0.000019889 0.000005857 -0.000006025 3 6 -0.000015227 0.000022172 -0.000029009 4 6 0.000032987 -0.000030203 0.000054365 5 6 -0.000012885 -0.000042761 0.000000187 6 6 -0.000003223 0.000011926 -0.000014475 7 1 -0.000001385 0.000013814 0.000008604 8 1 0.000004033 0.000004854 0.000003307 9 1 0.000004130 -0.000003402 -0.000002954 10 1 -0.000003744 0.000002027 0.000003624 11 6 -0.000011031 0.000008689 0.000003707 12 1 -0.000005773 0.000003428 -0.000001431 13 1 0.000000027 0.000001549 0.000001164 14 6 0.000003399 -0.000010341 -0.000007926 15 1 -0.000000536 -0.000004801 -0.000000481 16 1 0.000004021 0.000002194 -0.000002406 17 6 -0.000001209 -0.000010024 0.000006002 18 1 0.000005750 -0.000004235 -0.000002033 19 1 0.000002257 0.000000251 0.000000290 20 6 -0.000011527 0.000003903 -0.000003782 21 1 -0.000000403 0.000004338 0.000001014 22 1 -0.000006154 -0.000000422 -0.000003037 23 6 -0.000015011 0.000014007 0.000005464 24 1 -0.000003048 -0.000004599 0.000006382 25 1 -0.000005413 -0.000001353 -0.000002998 26 6 0.000014380 -0.000004596 -0.000009570 27 1 0.000005205 -0.000006892 -0.000002356 28 1 -0.000003523 0.000003258 -0.000002032 29 6 0.000016768 0.000003843 -0.000013348 30 1 0.000009808 -0.000010278 -0.000009409 31 1 0.000003808 0.000002811 0.000004841 32 6 -0.000007609 0.000002842 0.000007023 33 1 -0.000001804 -0.000000939 0.000008998 34 1 -0.000003397 0.000006684 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054365 RMS 0.000011575 Leave Link 716 at Wed May 5 15:08:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044562 RMS 0.000008007 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 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00442 0.00535 0.00561 0.00686 0.00908 Eigenvalues --- 0.01206 0.01401 0.01444 0.01541 0.01661 Eigenvalues --- 0.01929 0.01981 0.02245 0.02584 0.02916 Eigenvalues --- 0.03606 0.03637 0.03741 0.04342 0.04469 Eigenvalues --- 0.04642 0.04819 0.04854 0.04946 0.05074 Eigenvalues --- 0.05183 0.05392 0.05989 0.06190 0.06348 Eigenvalues --- 0.06762 0.07635 0.08036 0.08333 0.08463 Eigenvalues --- 0.08514 0.08552 0.08570 0.08620 0.09161 Eigenvalues --- 0.09448 0.09643 0.11888 0.12256 0.12320 Eigenvalues --- 0.12480 0.12777 0.12869 0.13868 0.14585 Eigenvalues --- 0.15520 0.15589 0.15986 0.17709 0.20730 Eigenvalues --- 0.21380 0.21898 0.22276 0.22895 0.23088 Eigenvalues --- 0.23866 0.25611 0.27123 0.29505 0.29617 Eigenvalues --- 0.29937 0.30206 0.30487 0.30936 0.31063 Eigenvalues --- 0.31148 0.31211 0.31223 0.31261 0.31275 Eigenvalues --- 0.31282 0.31287 0.31304 0.31309 0.31336 Eigenvalues --- 0.31348 0.31356 0.31398 0.31669 0.32565 Eigenvalues --- 0.33695 0.34979 0.35551 0.36612 0.36736 Eigenvalues --- 0.36747 0.36886 0.40429 0.40945 0.45692 Eigenvalues --- 0.53536 Angle between quadratic step and forces= 72.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023708 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79981 -0.00001 0.00000 -0.00007 -0.00007 2.79973 R2 2.63587 -0.00001 0.00000 0.00001 0.00001 2.63588 R3 2.76960 0.00000 0.00000 0.00000 0.00000 2.76960 R4 2.72533 0.00000 0.00000 0.00004 0.00004 2.72537 R5 2.03879 0.00001 0.00000 0.00001 0.00001 2.03880 R6 2.78660 -0.00004 0.00000 -0.00014 -0.00014 2.78646 R7 2.03360 0.00001 0.00000 -0.00001 -0.00001 2.03359 R8 2.77263 0.00002 0.00000 0.00003 0.00003 2.77265 R9 2.78039 -0.00001 0.00000 -0.00001 -0.00001 2.78038 R10 2.64695 -0.00003 0.00000 -0.00005 -0.00005 2.64690 R11 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 R12 2.02951 0.00000 0.00000 0.00001 0.00001 2.02952 R13 2.12355 -0.00001 0.00000 -0.00001 -0.00001 2.12354 R14 2.12511 0.00000 0.00000 -0.00001 -0.00001 2.12510 R15 2.88095 -0.00002 0.00000 -0.00004 -0.00004 2.88091 R16 2.12020 0.00000 0.00000 -0.00001 -0.00001 2.12020 R17 2.12104 0.00000 0.00000 -0.00001 -0.00001 2.12103 R18 2.86990 0.00000 0.00000 0.00000 0.00000 2.86990 R19 2.11972 0.00001 0.00000 0.00001 0.00001 2.11973 R20 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 R21 2.86712 0.00001 0.00000 0.00004 0.00004 2.86716 R22 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 R23 2.12085 0.00001 0.00000 0.00002 0.00002 2.12086 R24 2.86475 0.00001 0.00000 0.00003 0.00003 2.86478 R25 2.12815 -0.00001 0.00000 0.00000 0.00000 2.12815 R26 2.12241 -0.00001 0.00000 -0.00001 -0.00001 2.12240 R27 2.88049 -0.00003 0.00000 -0.00004 -0.00004 2.88046 R28 2.12062 -0.00001 0.00000 -0.00001 -0.00001 2.12061 R29 2.12204 0.00000 0.00000 0.00002 0.00002 2.12206 R30 2.86773 -0.00001 0.00000 -0.00001 -0.00001 2.86772 R31 2.11927 0.00001 0.00000 0.00003 0.00003 2.11930 R32 2.12129 0.00001 0.00000 0.00002 0.00002 2.12131 R33 2.86648 0.00003 0.00000 0.00005 0.00005 2.86652 R34 2.12092 0.00001 0.00000 0.00002 0.00002 2.12094 R35 2.12105 0.00001 0.00000 0.00001 0.00001 2.12106 A1 2.01093 0.00001 0.00000 0.00002 0.00002 2.01095 A2 2.08950 0.00000 0.00000 0.00001 0.00001 2.08951 A3 2.16245 -0.00001 0.00000 -0.00004 -0.00004 2.16241 A4 2.11330 0.00000 0.00000 0.00001 0.00001 2.11331 A5 2.06749 0.00000 0.00000 0.00002 0.00002 2.06751 A6 2.09631 0.00000 0.00000 -0.00002 -0.00002 2.09629 A7 1.44821 -0.00002 0.00000 -0.00004 -0.00004 1.44817 A8 2.07943 0.00001 0.00000 -0.00003 -0.00003 2.07940 A9 2.08793 -0.00001 0.00000 -0.00007 -0.00007 2.08786 A10 2.07703 0.00000 0.00000 -0.00005 -0.00005 2.07699 A11 2.11030 -0.00001 0.00000 0.00005 0.00005 2.11035 A12 2.09279 0.00001 0.00000 -0.00003 -0.00003 2.09276 A13 2.01579 0.00001 0.00000 0.00002 0.00002 2.01581 A14 2.11014 -0.00001 0.00000 -0.00002 -0.00002 2.11012 A15 2.14820 -0.00001 0.00000 0.00000 0.00000 2.14820 A16 1.97494 -0.00002 0.00000 -0.00005 -0.00005 1.97489 A17 2.15026 0.00001 0.00000 0.00002 0.00002 2.15028 A18 2.15312 0.00001 0.00000 0.00003 0.00003 2.15315 A19 1.92051 0.00000 0.00000 0.00000 0.00000 1.92050 A20 1.90683 -0.00001 0.00000 -0.00001 -0.00001 1.90682 A21 1.97573 0.00002 0.00000 0.00005 0.00005 1.97578 A22 1.86844 0.00000 0.00000 0.00000 0.00000 1.86844 A23 1.89775 -0.00001 0.00000 -0.00004 -0.00004 1.89771 A24 1.89133 0.00000 0.00000 0.00000 0.00000 1.89133 A25 1.90136 0.00001 0.00000 0.00003 0.00003 1.90138 A26 1.88446 0.00000 0.00000 -0.00003 -0.00003 1.88443 A27 1.98860 -0.00002 0.00000 -0.00005 -0.00005 1.98856 A28 1.87026 0.00000 0.00000 0.00000 0.00000 1.87026 A29 1.91162 0.00001 0.00000 0.00005 0.00005 1.91167 A30 1.90381 0.00000 0.00000 -0.00001 -0.00001 1.90380 A31 1.91442 -0.00001 0.00000 -0.00006 -0.00006 1.91436 A32 1.90865 0.00000 0.00000 0.00002 0.00002 1.90867 A33 1.95821 0.00001 0.00000 0.00003 0.00003 1.95824 A34 1.86506 0.00000 0.00000 0.00000 0.00000 1.86506 A35 1.91451 0.00000 0.00000 0.00000 0.00000 1.91451 A36 1.90059 0.00000 0.00000 0.00001 0.00001 1.90060 A37 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A38 1.89769 0.00000 0.00000 0.00002 0.00002 1.89771 A39 1.97624 -0.00001 0.00000 -0.00002 -0.00002 1.97622 A40 1.87110 0.00000 0.00000 -0.00001 -0.00001 1.87110 A41 1.90919 0.00000 0.00000 -0.00004 -0.00004 1.90915 A42 1.90231 0.00001 0.00000 0.00004 0.00004 1.90235 A43 1.92532 0.00000 0.00000 0.00001 0.00001 1.92533 A44 1.93203 -0.00001 0.00000 -0.00005 -0.00005 1.93198 A45 1.93877 0.00001 0.00000 0.00001 0.00001 1.93878 A46 1.86665 0.00000 0.00000 0.00002 0.00002 1.86667 A47 1.88815 0.00000 0.00000 0.00002 0.00002 1.88817 A48 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A49 1.88735 0.00000 0.00000 -0.00004 -0.00004 1.88732 A50 1.89849 0.00001 0.00000 0.00005 0.00005 1.89854 A51 1.97689 -0.00002 0.00000 -0.00005 -0.00005 1.97684 A52 1.86958 0.00000 0.00000 0.00002 0.00002 1.86960 A53 1.90566 0.00001 0.00000 0.00000 0.00000 1.90566 A54 1.92253 0.00000 0.00000 0.00002 0.00002 1.92255 A55 1.92006 -0.00001 0.00000 -0.00003 -0.00003 1.92003 A56 1.90275 0.00000 0.00000 0.00000 0.00000 1.90274 A57 1.97374 0.00000 0.00000 0.00001 0.00001 1.97376 A58 1.86418 0.00000 0.00000 0.00000 0.00000 1.86418 A59 1.90026 0.00001 0.00000 0.00003 0.00003 1.90029 A60 1.89956 0.00000 0.00000 -0.00001 -0.00001 1.89955 A61 1.98062 0.00000 0.00000 -0.00001 -0.00001 1.98062 A62 1.90765 0.00000 0.00000 0.00000 0.00000 1.90765 A63 1.90189 0.00000 0.00000 0.00001 0.00001 1.90190 A64 1.89881 0.00000 0.00000 0.00001 0.00001 1.89881 A65 1.90034 0.00000 0.00000 0.00000 0.00000 1.90034 A66 1.87146 0.00000 0.00000 -0.00001 -0.00001 1.87145 D1 -0.69731 -0.00001 0.00000 0.00001 0.00001 -0.69730 D2 2.56247 -0.00001 0.00000 -0.00010 -0.00010 2.56237 D3 2.65107 -0.00001 0.00000 0.00004 0.00004 2.65112 D4 -0.37233 -0.00001 0.00000 -0.00006 -0.00006 -0.37239 D5 -0.14781 0.00000 0.00000 0.00008 0.00008 -0.14773 D6 3.09650 0.00000 0.00000 0.00008 0.00008 3.09658 D7 2.77727 0.00000 0.00000 0.00005 0.00005 2.77731 D8 -0.26161 0.00001 0.00000 0.00006 0.00006 -0.26156 D9 -0.39871 0.00000 0.00000 -0.00021 -0.00021 -0.39892 D10 -2.44530 0.00000 0.00000 -0.00020 -0.00020 -2.44550 D11 1.72863 -0.00001 0.00000 -0.00023 -0.00023 1.72840 D12 2.96858 0.00000 0.00000 -0.00018 -0.00018 2.96840 D13 0.92200 0.00000 0.00000 -0.00017 -0.00017 0.92182 D14 -1.18726 -0.00001 0.00000 -0.00020 -0.00020 -1.18746 D15 1.24762 0.00001 0.00000 0.00002 0.00002 1.24764 D16 -2.93928 0.00000 0.00000 -0.00009 -0.00009 -2.93937 D17 -2.01410 0.00001 0.00000 0.00013 0.00013 -2.01397 D18 0.08219 0.00000 0.00000 0.00002 0.00002 0.08221 D19 -1.27994 -0.00001 0.00000 -0.00009 -0.00009 -1.28002 D20 1.94578 0.00000 0.00000 0.00024 0.00024 1.94602 D21 2.91530 0.00000 0.00000 -0.00002 -0.00002 2.91528 D22 -0.14217 0.00001 0.00000 0.00031 0.00031 -0.14186 D23 0.77250 0.00001 0.00000 0.00020 0.00020 0.77270 D24 -2.50895 0.00001 0.00000 0.00017 0.00017 -2.50878 D25 -2.45235 0.00000 0.00000 -0.00012 -0.00012 -2.45247 D26 0.54938 0.00000 0.00000 -0.00015 -0.00015 0.54923 D27 1.94284 0.00000 0.00000 0.00017 0.00017 1.94301 D28 -0.11973 0.00000 0.00000 0.00017 0.00017 -0.11957 D29 -2.24673 0.00000 0.00000 0.00022 0.00022 -2.24652 D30 -1.11388 0.00000 0.00000 0.00050 0.00050 -1.11338 D31 3.10674 0.00000 0.00000 0.00050 0.00050 3.10724 D32 0.97974 0.00001 0.00000 0.00055 0.00055 0.98029 D33 0.10379 0.00000 0.00000 -0.00014 -0.00014 0.10365 D34 -3.14071 0.00000 0.00000 -0.00015 -0.00015 -3.14086 D35 -2.89455 0.00000 0.00000 -0.00011 -0.00011 -2.89466 D36 0.14413 0.00000 0.00000 -0.00012 -0.00012 0.14402 D37 1.20129 0.00000 0.00000 0.00006 0.00006 1.20135 D38 -3.05639 0.00000 0.00000 0.00006 0.00006 -3.05633 D39 -0.93875 0.00000 0.00000 0.00000 0.00000 -0.93875 D40 -2.94187 0.00000 0.00000 0.00006 0.00006 -2.94180 D41 -0.91637 0.00000 0.00000 0.00006 0.00006 -0.91630 D42 1.20128 0.00000 0.00000 0.00000 0.00000 1.20128 D43 -0.91672 0.00000 0.00000 0.00004 0.00004 -0.91668 D44 1.10878 0.00000 0.00000 0.00004 0.00004 1.10882 D45 -3.05676 -0.00001 0.00000 -0.00002 -0.00002 -3.05678 D46 -0.42426 0.00000 0.00000 0.00017 0.00017 -0.42409 D47 -2.46430 0.00001 0.00000 0.00019 0.00019 -2.46410 D48 1.70816 0.00000 0.00000 0.00015 0.00015 1.70831 D49 -2.55866 0.00000 0.00000 0.00012 0.00012 -2.55854 D50 1.68448 0.00000 0.00000 0.00014 0.00014 1.68463 D51 -0.42624 0.00000 0.00000 0.00010 0.00010 -0.42614 D52 1.68261 0.00000 0.00000 0.00010 0.00010 1.68270 D53 -0.35743 0.00000 0.00000 0.00012 0.00012 -0.35731 D54 -2.46816 0.00000 0.00000 0.00008 0.00008 -2.46808 D55 -0.74687 0.00000 0.00000 0.00006 0.00006 -0.74681 D56 1.28855 0.00000 0.00000 0.00006 0.00006 1.28861 D57 -2.87755 0.00001 0.00000 0.00012 0.00012 -2.87744 D58 1.38550 0.00000 0.00000 0.00001 0.00001 1.38550 D59 -2.86227 0.00000 0.00000 0.00001 0.00001 -2.86226 D60 -0.74519 0.00000 0.00000 0.00007 0.00007 -0.74512 D61 -2.86223 0.00000 0.00000 0.00001 0.00001 -2.86223 D62 -0.82682 0.00000 0.00000 0.00001 0.00001 -0.82681 D63 1.29027 0.00000 0.00000 0.00007 0.00007 1.29033 D64 1.45140 0.00000 0.00000 -0.00007 -0.00007 1.45132 D65 -0.67129 0.00000 0.00000 -0.00008 -0.00008 -0.67137 D66 -2.71130 0.00000 0.00000 -0.00008 -0.00008 -2.71138 D67 -0.67661 0.00000 0.00000 -0.00004 -0.00004 -0.67665 D68 -2.79930 0.00000 0.00000 -0.00004 -0.00004 -2.79934 D69 1.44388 0.00000 0.00000 -0.00004 -0.00004 1.44384 D70 -2.71731 0.00000 0.00000 -0.00003 -0.00003 -2.71734 D71 1.44319 0.00000 0.00000 -0.00004 -0.00004 1.44316 D72 -0.59682 0.00000 0.00000 -0.00003 -0.00003 -0.59685 D73 -2.88002 -0.00001 0.00000 -0.00044 -0.00044 -2.88046 D74 -0.85528 -0.00001 0.00000 -0.00042 -0.00042 -0.85569 D75 1.28868 -0.00001 0.00000 -0.00039 -0.00039 1.28829 D76 -0.76444 0.00000 0.00000 -0.00040 -0.00040 -0.76485 D77 1.26030 0.00000 0.00000 -0.00038 -0.00038 1.25992 D78 -2.87893 0.00000 0.00000 -0.00035 -0.00035 -2.87928 D79 1.26397 0.00000 0.00000 -0.00038 -0.00038 1.26359 D80 -2.99447 0.00000 0.00000 -0.00035 -0.00035 -2.99482 D81 -0.85052 0.00000 0.00000 -0.00032 -0.00032 -0.85084 D82 -0.37730 0.00000 0.00000 -0.00008 -0.00008 -0.37738 D83 1.66148 -0.00001 0.00000 -0.00010 -0.00010 1.66138 D84 -2.50617 -0.00001 0.00000 -0.00011 -0.00011 -2.50627 D85 -2.48143 0.00000 0.00000 0.00000 0.00000 -2.48144 D86 -0.44265 0.00000 0.00000 -0.00002 -0.00002 -0.44268 D87 1.67288 0.00000 0.00000 -0.00003 -0.00003 1.67285 D88 1.75330 0.00000 0.00000 -0.00004 -0.00004 1.75326 D89 -2.49111 0.00000 0.00000 -0.00006 -0.00006 -2.49116 D90 -0.37557 0.00000 0.00000 -0.00006 -0.00006 -0.37563 D91 1.29304 0.00000 0.00000 0.00010 0.00010 1.29314 D92 -2.86253 0.00000 0.00000 0.00010 0.00010 -2.86243 D93 -0.82831 0.00000 0.00000 0.00009 0.00009 -0.82822 D94 -0.84689 0.00000 0.00000 0.00010 0.00010 -0.84678 D95 1.28073 0.00000 0.00000 0.00010 0.00010 1.28083 D96 -2.96824 0.00000 0.00000 0.00010 0.00010 -2.96814 D97 -2.87281 0.00000 0.00000 0.00009 0.00009 -2.87272 D98 -0.74519 0.00000 0.00000 0.00009 0.00009 -0.74510 D99 1.28902 0.00000 0.00000 0.00009 0.00009 1.28911 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001084 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-3.117321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4816 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3948 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4656 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4422 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0789 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4746 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0761 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R9 R(4,23) 1.4713 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4007 -DE/DX = 0.0 ! ! R11 R(5,9) 1.074 -DE/DX = 0.0 ! ! R12 R(6,10) 1.074 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1237 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1246 -DE/DX = 0.0 ! ! R15 R(11,14) 1.5245 -DE/DX = 0.0 ! ! R16 R(14,15) 1.122 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1224 -DE/DX = 0.0 ! ! R18 R(14,17) 1.5187 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1217 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1223 -DE/DX = 0.0 ! ! R21 R(17,20) 1.5172 -DE/DX = 0.0 ! ! R22 R(20,21) 1.1245 -DE/DX = 0.0 ! ! R23 R(20,22) 1.1223 -DE/DX = 0.0 ! ! R24 R(20,32) 1.516 -DE/DX = 0.0 ! ! R25 R(23,24) 1.1262 -DE/DX = 0.0 ! ! R26 R(23,25) 1.1231 -DE/DX = 0.0 ! ! R27 R(23,26) 1.5243 -DE/DX = 0.0 ! ! R28 R(26,27) 1.1222 -DE/DX = 0.0 ! ! R29 R(26,28) 1.1229 -DE/DX = 0.0 ! ! R30 R(26,29) 1.5175 -DE/DX = 0.0 ! ! R31 R(29,30) 1.1215 -DE/DX = 0.0 ! ! R32 R(29,31) 1.1225 -DE/DX = 0.0 ! ! R33 R(29,32) 1.5169 -DE/DX = 0.0 ! ! R34 R(32,33) 1.1223 -DE/DX = 0.0 ! ! R35 R(32,34) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.218 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.7194 -DE/DX = 0.0 ! ! A3 A(6,1,11) 123.8991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0832 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.4584 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.1099 -DE/DX = 0.0 ! ! A7 A(2,3,4) 82.9765 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.1428 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.6296 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0052 -DE/DX = 0.0 ! ! A11 A(3,4,23) 120.9112 -DE/DX = 0.0 ! ! A12 A(5,4,23) 119.9081 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.496 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.9024 -DE/DX = 0.0 ! ! A15 A(6,5,9) 123.083 -DE/DX = 0.0 ! ! A16 A(1,6,5) 113.1555 -DE/DX = 0.0 ! ! A17 A(1,6,10) 123.2011 -DE/DX = 0.0 ! ! A18 A(5,6,10) 123.3649 -DE/DX = 0.0 ! ! A19 A(1,11,12) 110.0369 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.2536 -DE/DX = 0.0 ! ! A21 A(1,11,14) 113.201 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.0538 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.7333 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.3653 -DE/DX = 0.0 ! ! A25 A(11,14,15) 108.9396 -DE/DX = 0.0 ! ! A26 A(11,14,16) 107.9714 -DE/DX = 0.0 ! ! A27 A(11,14,17) 113.9384 -DE/DX = 0.0 ! ! A28 A(15,14,16) 107.158 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.5277 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0801 -DE/DX = 0.0 ! ! A31 A(14,17,18) 109.6881 -DE/DX = 0.0 ! ! A32 A(14,17,19) 109.3573 -DE/DX = 0.0 ! ! A33 A(14,17,20) 112.1971 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.8602 -DE/DX = 0.0 ! ! A35 A(18,17,20) 109.6935 -DE/DX = 0.0 ! ! A36 A(19,17,20) 108.8958 -DE/DX = 0.0 ! ! A37 A(17,20,21) 109.1141 -DE/DX = 0.0 ! ! A38 A(17,20,22) 108.7295 -DE/DX = 0.0 ! ! A39 A(17,20,32) 113.2301 -DE/DX = 0.0 ! ! A40 A(21,20,22) 107.2063 -DE/DX = 0.0 ! ! A41 A(21,20,32) 109.3886 -DE/DX = 0.0 ! ! A42 A(22,20,32) 108.9941 -DE/DX = 0.0 ! ! A43 A(4,23,24) 110.3126 -DE/DX = 0.0 ! ! A44 A(4,23,25) 110.6971 -DE/DX = 0.0 ! ! A45 A(4,23,26) 111.0831 -DE/DX = 0.0 ! ! A46 A(24,23,25) 106.9512 -DE/DX = 0.0 ! ! A47 A(24,23,26) 108.183 -DE/DX = 0.0 ! ! A48 A(25,23,26) 109.4931 -DE/DX = 0.0 ! ! A49 A(23,26,27) 108.1373 -DE/DX = 0.0 ! ! A50 A(23,26,28) 108.7757 -DE/DX = 0.0 ! ! A51 A(23,26,29) 113.2676 -DE/DX = 0.0 ! ! A52 A(27,26,28) 107.119 -DE/DX = 0.0 ! ! A53 A(27,26,29) 109.1864 -DE/DX = 0.0 ! ! A54 A(28,26,29) 110.1531 -DE/DX = 0.0 ! ! A55 A(26,29,30) 110.0114 -DE/DX = 0.0 ! ! A56 A(26,29,31) 109.0195 -DE/DX = 0.0 ! ! A57 A(26,29,32) 113.0872 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.8097 -DE/DX = 0.0 ! ! A59 A(30,29,32) 108.877 -DE/DX = 0.0 ! ! A60 A(31,29,32) 108.837 -DE/DX = 0.0 ! ! A61 A(20,32,29) 113.4813 -DE/DX = 0.0 ! ! A62 A(20,32,33) 109.3002 -DE/DX = 0.0 ! ! A63 A(20,32,34) 108.9701 -DE/DX = 0.0 ! ! A64 A(29,32,33) 108.7936 -DE/DX = 0.0 ! ! A65 A(29,32,34) 108.8815 -DE/DX = 0.0 ! ! A66 A(33,32,34) 107.2265 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -39.953 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 146.8187 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 151.8952 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) -21.3331 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -8.469 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 177.4161 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 159.1256 -DE/DX = 0.0 ! ! D8 D(11,1,6,10) -14.9893 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -22.8444 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -140.1053 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 99.0431 -DE/DX = 0.0 ! ! D12 D(6,1,11,12) 170.0873 -DE/DX = 0.0 ! ! D13 D(6,1,11,13) 52.8265 -DE/DX = 0.0 ! ! D14 D(6,1,11,14) -68.0252 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 71.4832 -DE/DX = 0.0 ! ! D16 D(1,2,3,8) -168.4086 -DE/DX = 0.0 ! ! D17 D(7,2,3,4) -115.3993 -DE/DX = 0.0 ! ! D18 D(7,2,3,8) 4.7089 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -73.335 -DE/DX = 0.0 ! ! D20 D(2,3,4,23) 111.485 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) 167.0341 -DE/DX = 0.0 ! ! D22 D(8,3,4,23) -8.1459 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 44.2611 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -143.7523 -DE/DX = 0.0 ! ! D25 D(23,4,5,6) -140.5095 -DE/DX = 0.0 ! ! D26 D(23,4,5,9) 31.4771 -DE/DX = 0.0 ! ! D27 D(3,4,23,24) 111.3163 -DE/DX = 0.0 ! ! D28 D(3,4,23,25) -6.8603 -DE/DX = 0.0 ! ! D29 D(3,4,23,26) -128.7283 -DE/DX = 0.0 ! ! D30 D(5,4,23,24) -63.8205 -DE/DX = 0.0 ! ! D31 D(5,4,23,25) 178.0029 -DE/DX = 0.0 ! ! D32 D(5,4,23,26) 56.1349 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 5.9468 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9493 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -165.8456 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 8.2582 -DE/DX = 0.0 ! ! D37 D(1,11,14,15) 68.829 -DE/DX = 0.0 ! ! D38 D(1,11,14,16) -175.1183 -DE/DX = 0.0 ! ! D39 D(1,11,14,17) -53.7861 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -168.5566 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) -52.5039 -DE/DX = 0.0 ! ! D42 D(12,11,14,17) 68.8283 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) -52.5241 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) 63.5285 -DE/DX = 0.0 ! ! D45 D(13,11,14,17) -175.1393 -DE/DX = 0.0 ! ! D46 D(11,14,17,18) -24.3081 -DE/DX = 0.0 ! ! D47 D(11,14,17,19) -141.1937 -DE/DX = 0.0 ! ! D48 D(11,14,17,20) 97.8706 -DE/DX = 0.0 ! ! D49 D(15,14,17,18) -146.6006 -DE/DX = 0.0 ! ! D50 D(15,14,17,19) 96.5138 -DE/DX = 0.0 ! ! D51 D(15,14,17,20) -24.4219 -DE/DX = 0.0 ! ! D52 D(16,14,17,18) 96.4063 -DE/DX = 0.0 ! ! D53 D(16,14,17,19) -20.4793 -DE/DX = 0.0 ! ! D54 D(16,14,17,20) -141.415 -DE/DX = 0.0 ! ! D55 D(14,17,20,21) -42.7925 -DE/DX = 0.0 ! ! D56 D(14,17,20,22) 73.8282 -DE/DX = 0.0 ! ! D57 D(14,17,20,32) -164.8716 -DE/DX = 0.0 ! ! D58 D(18,17,20,21) 79.3831 -DE/DX = 0.0 ! ! D59 D(18,17,20,22) -163.9962 -DE/DX = 0.0 ! ! D60 D(18,17,20,32) -42.6961 -DE/DX = 0.0 ! ! D61 D(19,17,20,21) -163.9938 -DE/DX = 0.0 ! ! D62 D(19,17,20,22) -47.3732 -DE/DX = 0.0 ! ! D63 D(19,17,20,32) 73.927 -DE/DX = 0.0 ! ! D64 D(17,20,32,29) 83.1588 -DE/DX = 0.0 ! ! D65 D(17,20,32,33) -38.4622 -DE/DX = 0.0 ! ! D66 D(17,20,32,34) -155.3462 -DE/DX = 0.0 ! ! D67 D(21,20,32,29) -38.767 -DE/DX = 0.0 ! ! D68 D(21,20,32,33) -160.388 -DE/DX = 0.0 ! ! D69 D(21,20,32,34) 82.728 -DE/DX = 0.0 ! ! D70 D(22,20,32,29) -155.6902 -DE/DX = 0.0 ! ! D71 D(22,20,32,33) 82.6888 -DE/DX = 0.0 ! ! D72 D(22,20,32,34) -34.1952 -DE/DX = 0.0 ! ! D73 D(4,23,26,27) -165.0129 -DE/DX = 0.0 ! ! D74 D(4,23,26,28) -49.0037 -DE/DX = 0.0 ! ! D75 D(4,23,26,29) 73.836 -DE/DX = 0.0 ! ! D76 D(24,23,26,27) -43.7993 -DE/DX = 0.0 ! ! D77 D(24,23,26,28) 72.2099 -DE/DX = 0.0 ! ! D78 D(24,23,26,29) -164.9504 -DE/DX = 0.0 ! ! D79 D(25,23,26,27) 72.42 -DE/DX = 0.0 ! ! D80 D(25,23,26,28) -171.5707 -DE/DX = 0.0 ! ! D81 D(25,23,26,29) -48.7311 -DE/DX = 0.0 ! ! D82 D(23,26,29,30) -21.6177 -DE/DX = 0.0 ! ! D83 D(23,26,29,31) 95.1959 -DE/DX = 0.0 ! ! D84 D(23,26,29,32) -143.5928 -DE/DX = 0.0 ! ! D85 D(27,26,29,30) -142.1757 -DE/DX = 0.0 ! ! D86 D(27,26,29,31) -25.3621 -DE/DX = 0.0 ! ! D87 D(27,26,29,32) 95.8492 -DE/DX = 0.0 ! ! D88 D(28,26,29,30) 100.4565 -DE/DX = 0.0 ! ! D89 D(28,26,29,31) -142.7299 -DE/DX = 0.0 ! ! D90 D(28,26,29,32) -21.5186 -DE/DX = 0.0 ! ! D91 D(26,29,32,20) 74.0858 -DE/DX = 0.0 ! ! D92 D(26,29,32,33) -164.0107 -DE/DX = 0.0 ! ! D93 D(26,29,32,34) -47.4588 -DE/DX = 0.0 ! ! D94 D(30,29,32,20) -48.5231 -DE/DX = 0.0 ! ! D95 D(30,29,32,33) 73.3804 -DE/DX = 0.0 ! ! D96 D(30,29,32,34) -170.0677 -DE/DX = 0.0 ! ! D97 D(31,29,32,20) -164.5999 -DE/DX = 0.0 ! ! D98 D(31,29,32,33) -42.6964 -DE/DX = 0.0 ! ! D99 D(31,29,32,34) 73.8555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 7 0.044 Angstoms. Leave Link 103 at Wed May 5 15:08:56 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009298 -3.038669 -0.219791 2 6 0 1.279018 -2.613280 0.375528 3 6 0 2.329771 -2.058468 -0.441778 4 6 0 1.416476 -0.902947 -0.513367 5 6 0 0.206888 -1.002167 -1.337842 6 6 0 -0.510410 -2.198925 -1.214429 7 1 0 1.459930 -2.828328 1.417164 8 1 0 3.312010 -1.934937 -0.019866 9 1 0 -0.158048 -0.153848 -1.886065 10 1 0 -1.412654 -2.405622 -1.759081 11 6 0 -0.785567 -4.107276 0.415425 12 1 0 -0.112538 -4.749590 1.045695 13 1 0 -1.223979 -4.770277 -0.380100 14 6 0 -1.922713 -3.586702 1.287266 15 1 0 -2.704285 -3.124179 0.628466 16 1 0 -2.398090 -4.465991 1.797820 17 6 0 -1.483588 -2.580891 2.336987 18 1 0 -0.397383 -2.731099 2.573254 19 1 0 -2.051691 -2.763217 3.287503 20 6 0 -1.716829 -1.149252 1.892072 21 1 0 -1.405963 -1.042581 0.816644 22 1 0 -2.816456 -0.930648 1.943044 23 6 0 1.755950 0.370442 0.140864 24 1 0 1.963726 1.163462 -0.631279 25 1 0 2.687542 0.263169 0.758969 26 6 0 0.612264 0.854929 1.024445 27 1 0 0.796374 1.933400 1.274043 28 1 0 -0.343049 0.810281 0.435911 29 6 0 0.471378 0.062316 2.310851 30 1 0 0.954943 -0.943119 2.197045 31 1 0 1.021047 0.595900 3.131368 32 6 0 -0.972069 -0.132456 2.734444 33 1 0 -0.993129 -0.454507 3.809380 34 1 0 -1.505033 0.853388 2.672301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481594 0.000000 3 C 2.545843 1.442181 0.000000 4 C 2.584633 1.932425 1.474605 0.000000 5 C 2.333263 2.584721 2.534824 1.467211 0.000000 6 C 1.394844 2.429343 2.946752 2.425683 1.400706 7 H 2.209637 1.078879 2.192024 2.726889 3.534831 8 H 3.505607 2.179344 1.076134 2.213955 3.499843 9 H 3.334784 3.637137 3.450041 2.219139 1.073952 10 H 2.177055 3.441624 3.982656 3.437123 2.184043 11 C 1.465611 2.548750 3.825930 3.997420 3.701434 12 H 2.130578 2.636166 3.926778 4.423259 4.452691 13 H 2.121229 3.389484 4.470665 4.684656 4.142861 14 C 2.496541 3.468415 4.838255 4.647042 4.255140 15 H 2.826625 4.023891 5.255747 4.818540 4.104172 16 H 3.437198 4.356212 5.758874 5.708571 5.349426 17 C 2.986671 3.388268 4.747227 4.398907 4.342170 18 H 2.836603 2.766623 4.120706 4.019882 4.318683 19 H 4.067968 4.426704 5.796673 5.471325 5.440247 20 C 3.308403 3.663112 4.759044 3.957828 3.762269 21 H 2.647497 3.141784 4.070793 3.123234 2.691604 22 H 4.123318 4.696943 5.782993 4.894123 4.462055 23 C 3.855932 3.030697 2.562878 1.471319 2.543663 24 H 4.660478 3.968156 3.248188 2.140895 2.876745 25 H 4.374135 3.225666 2.638141 2.143426 3.485876 26 C 4.134558 3.590840 3.686125 2.470172 3.032084 27 H 5.253772 4.659676 4.607641 3.409432 3.973285 28 H 3.918641 3.788867 4.017962 2.632908 2.594917 29 C 4.031292 3.399496 3.940598 3.130679 3.809992 30 H 3.340986 2.492466 3.177662 2.749719 3.613654 31 H 5.049949 4.237929 4.639590 3.960682 4.815653 32 C 4.254469 4.097116 4.969914 4.104519 4.327799 33 H 4.886721 4.649117 5.629094 4.969249 5.313555 34 H 5.074399 5.004387 5.734292 4.665662 4.738671 6 7 8 9 10 6 C 0.000000 7 H 3.347188 0.000000 8 H 4.013424 2.508665 0.000000 9 H 2.181190 4.547748 4.323920 0.000000 10 H 1.073971 4.303365 5.056567 2.580822 0.000000 11 C 2.524667 2.771542 4.658183 4.617383 2.831491 12 H 3.431087 2.510357 4.559081 5.451434 3.879595 13 H 2.795914 3.768911 5.361354 4.971473 2.743862 14 C 3.190455 3.469046 5.642628 4.996855 3.306862 15 H 3.010888 4.248560 6.166882 4.650705 2.808027 16 H 4.216227 4.208463 6.505034 6.097817 4.227026 17 C 3.702098 3.093800 5.382357 5.047946 4.100429 18 H 3.826556 2.189888 4.595404 5.156067 4.461596 19 H 4.791802 3.979182 6.355630 6.095941 5.099437 20 C 3.493940 3.624450 5.437098 4.206537 3.873230 21 H 2.502879 3.429703 4.873943 3.106730 2.914152 22 H 4.110476 4.707996 6.513042 4.725741 4.225155 23 C 3.684407 3.456689 2.786024 2.836673 4.621296 24 H 4.215099 4.514899 3.433915 2.794946 5.040857 25 H 4.492561 3.390812 2.414170 3.907364 5.502239 26 C 3.949554 3.799888 4.020270 3.175229 4.741255 27 H 4.997629 4.809870 4.792355 3.905613 5.736441 28 H 3.436124 4.177687 4.593845 2.520980 4.037830 29 C 4.301711 3.183039 4.182159 4.249354 5.119047 30 H 3.919498 2.101723 3.384400 4.305054 4.836875 31 H 5.389097 3.854408 4.645851 5.208362 6.232859 32 C 4.480739 3.862327 5.402638 4.691715 5.055013 33 H 5.339913 4.168360 5.948867 5.764187 5.915286 34 H 5.041087 4.890952 6.182752 4.858765 5.501529 11 12 13 14 15 11 C 0.000000 12 H 1.123732 0.000000 13 H 1.124560 1.807933 0.000000 14 C 1.524535 2.165040 2.160830 0.000000 15 H 2.166413 3.087587 2.432724 1.121962 0.000000 16 H 2.154048 2.422781 2.492882 1.122407 1.805990 17 C 2.551369 2.872362 3.499052 1.518684 2.168941 18 H 2.588586 2.547328 3.682908 2.170819 3.042780 19 H 3.414440 3.568150 4.262008 2.166960 2.761640 20 C 3.434771 4.031444 4.303195 2.519791 2.544034 21 H 3.152496 3.932853 3.919315 2.638384 2.460509 22 H 4.068059 4.764528 4.761904 2.878098 2.559742 23 C 5.156031 5.524915 5.964760 5.523205 5.687164 24 H 6.036132 6.487472 6.740461 6.430341 6.462287 25 H 5.592969 5.748949 6.475573 6.029516 6.368906 26 C 5.191177 5.651232 6.081733 5.120867 5.195152 27 H 6.303137 6.748379 7.194255 6.153466 6.184699 28 H 4.937470 5.597958 5.708286 4.749063 4.592656 29 C 4.749532 5.009593 5.785275 4.482715 4.803021 30 H 4.026839 4.117565 5.102599 4.012123 4.539539 31 H 5.723642 5.848873 6.794587 5.436967 5.829375 32 C 4.605630 4.990850 5.592247 3.863918 4.047978 33 H 4.990465 5.182772 6.019211 4.127449 4.491483 34 H 5.497209 5.998187 6.404822 4.669816 4.629958 16 17 18 19 20 16 H 0.000000 17 C 2.163473 0.000000 18 H 2.759344 1.121707 0.000000 19 H 2.288796 1.122259 1.802198 0.000000 20 C 3.387294 1.517215 2.169606 2.159686 0.000000 21 H 3.696858 2.164224 2.637045 3.079399 1.124528 22 H 3.562972 2.157552 3.080699 2.398072 1.122304 23 C 6.587309 4.901829 4.491427 5.849725 4.175691 24 H 7.524407 5.891923 5.568795 6.848302 5.026175 25 H 7.021953 5.289342 4.666265 6.165454 4.762074 26 C 6.162186 4.233228 4.034575 5.030812 3.192835 27 H 7.171552 5.167872 4.987039 5.850103 4.025034 28 H 5.823833 4.051539 4.136733 4.880668 2.801329 29 C 5.385408 3.287722 2.937136 3.911951 2.536045 30 H 4.879840 2.940801 2.273145 3.679905 2.697011 31 H 6.252327 4.122650 3.659557 4.555191 3.475252 32 C 4.657287 2.532678 2.666306 2.896957 1.515959 33 H 4.702371 2.632489 2.658155 2.592884 2.163904 34 H 5.464253 3.450676 3.753031 3.709062 2.159671 21 22 23 24 25 21 H 0.000000 22 H 1.808535 0.000000 23 C 3.528599 5.084053 0.000000 24 H 4.279943 5.819157 1.126169 0.000000 25 H 4.297103 5.755105 1.123132 1.807547 0.000000 26 C 2.777943 3.973441 1.524291 2.159413 2.174267 27 H 3.730411 4.658635 2.155857 2.363424 2.575169 28 H 2.169756 3.379353 2.164788 2.566095 3.096479 29 C 2.641564 3.454144 2.540455 3.477895 2.712944 30 H 2.736654 3.779964 2.568060 3.668071 2.554426 31 H 3.732687 4.297546 3.087722 3.920241 2.918252 32 C 2.166690 2.159905 3.797585 4.650418 4.177532 33 H 3.077780 2.652252 4.657895 5.574969 4.833985 34 H 2.654802 2.331187 4.156371 4.800216 4.646168 26 27 28 29 30 26 C 0.000000 27 H 1.122183 0.000000 28 H 1.122937 1.806142 0.000000 29 C 1.517539 2.163689 2.176727 0.000000 30 H 2.173798 3.025135 2.803710 1.121467 0.000000 31 H 2.161788 2.299792 3.028566 1.122541 1.801641 32 C 2.531627 3.086734 2.562747 1.516874 2.158552 33 H 3.470990 3.915655 3.660954 2.158119 2.575529 34 H 2.682979 2.901383 2.520616 2.159314 3.082984 31 32 33 34 31 H 0.000000 32 C 2.158834 0.000000 33 H 2.370646 1.122340 0.000000 34 H 2.580334 1.122409 1.807093 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8897700 0.7501084 0.5029642 Leave Link 202 at Wed May 5 15:08:56 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-2-3-6\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C14H20\MVACHE R\05-May-2010\0\\#p opt=conical oniom(cas(6,6,nroot=2)/6-31g(d):am1) n osymm pop=full guess=read geom=connectivity\\s0s1_CI_oniom_cas_631gd_a m1\\0,1\C,-0.0092979682,-3.0386692558,-0.2197913925\C,1.2790181377,-2. 6132797893,0.3755278625\C,2.3297705141,-2.0584675831,-0.4417778907\C,1 .4164761145,-0.9029473752,-0.5133665066\C,0.206888047,-1.0021669645,-1 .3378415376\C,-0.510410253,-2.1989249118,-1.2144291893\H,1.4599300116, -2.8283282774,1.4171635681\H,3.312010224,-1.9349373135,-0.0198659813\H ,-0.1580480827,-0.153848407,-1.8860651827\H,-1.4126543827,-2.405621535 ,-1.7590807223\C,-0.7855665621,-4.1072764388,0.4154250503\H,-0.1125381 521,-4.7495897912,1.0456952529\H,-1.223979156,-4.7702765153,-0.3801002 573\C,-1.9227131003,-3.5867022325,1.2872658265\H,-2.7042850406,-3.1241 793102,0.6284660969\H,-2.3980904079,-4.4659907222,1.7978197696\C,-1.48 35878369,-2.58089098,2.3369867873\H,-0.3973826399,-2.7310988467,2.5732 543945\H,-2.0516908066,-2.7632168034,3.2875034964\C,-1.7168293021,-1.1 492516585,1.892072488\H,-1.4059631057,-1.0425806401,0.8166440672\H,-2. 8164564641,-0.9306475968,1.9430442046\C,1.7559504286,0.3704416279,0.14 08642833\H,1.9637264717,1.1634618052,-0.6312793693\H,2.6875423164,0.26 31687766,0.7589690597\C,0.6122639424,0.8549293003,1.0244449256\H,0.796 3739273,1.9334004246,1.2740430206\H,-0.3430488181,0.8102806275,0.43591 07104\C,0.4713778849,0.0623163574,2.3108508639\H,0.9549431542,-0.94311 9341,2.1970450596\H,1.0210474749,0.5959003787,3.1313684369\C,-0.972068 6596,-0.1324562877,2.7344439864\H,-0.9931290342,-0.4545070661,3.809380 0763\H,-1.5050325963,0.853388075,2.6723007722\\Version=EM64L-GDVRevH.0 8\HF=0.218401\RMSD=2.872e-09\RMSF=1.158e-05\PG=C01 [X(C14H20)]\\@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 1 hours 23 minutes 1.9 seconds. File lengths (MBytes): RWF= 418 Int= 0 D2E= 0 Chk= 242 Scr= 1 Normal termination of Gaussian DV at Wed May 5 15:08:59 2010.