Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2541872.cx1/Gau-22812.inp -scrdir=/tmp/pbs.2541872.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 22813. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 8-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_bicyclo_fc1_s1_gdv_1.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p oniom(casscf(6,6,nroot=2)/6-31g(d):am1) geom=check Guess=read nosym m opt ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,29=2,38=1,52=2/1,3; 2/9=110,12=2,15=1,40=1/2; 1/14=-1,18=20,19=15,38=1,52=2,53=3172/20; 3/5=2,14=-4,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=2032/20; 3/5=1,6=6,7=1,14=-4,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=1000000,28=2,38=6/10; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=1022/20; 3/5=2,14=-4,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/14=-1,18=20,19=15,52=2,53=3173/20; 3/5=2,14=-2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=2033/20; 3/5=1,6=6,7=1,14=-2,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=1000000,23=1,28=2,38=5/10; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=1023/20; 3/5=2,14=-2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(-18); 2/9=110,15=1/2; 99//99; Leave Link 1 at Fri May 8 17:08:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------------------------------------------------ essai oniom 3 --- > calcul des orbitale en vue du cass ------------------------------------------------------ Redundant internal coordinates taken from checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_fc1_s1_gdv_1.chk 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,0,6.2367959923,5.9964238291,0.368005923 H,0,5.3481352583,6.1842775425,1.0300847428 H,0,5.8378537604,5.6977259753,-0.6402733616 C,0,7.0329326798,4.8281754677,0.9342495897 H,0,7.8113476778,4.5198774873,0.1870345173 H,0,6.3292720904,3.962155069,1.0563209957 C,0,7.6946354934,5.123483466,2.2686999135 H,0,7.1373284561,5.9472846857,2.7888181444 H,0,7.6333341437,4.215939581,2.9249338482 C,0,9.1485441175,5.5196607889,2.1043979618 H,0,9.2136976786,6.3340937278,1.3315206107 H,0,9.7310634789,4.6468475206,1.7078044166 C,0,9.779245019,5.999978959,3.397033516 H,0,10.2127728216,5.124207319,3.9472570916 H,0,8.9988791834,6.4521579497,4.0642318387 C,0,10.8720355206,7.0232010023,3.1389846738 H,0,11.5736478808,7.0460943316,4.0135514543 H,0,11.4723661381,6.706492928,2.2457298675 C,0,10.2972140783,8.4090211262,2.9188340013 H,0,9.2677390365,8.320273324,2.4747666794 H,0,10.1819978114,8.9256382164,3.9078775955 C,0,11.1489544365,9.2620823611,1.9998225969 H,0,12.1281410014,9.4781317916,2.5023319693 H,0,11.3767135228,8.6907222373,1.060989488 C,0,10.4641869535,10.5697089368,1.6434763064 H,0,9.7300480543,10.842521082,2.4471429032 H,0,11.2316470902,11.3878858749,1.6039623292 C,0,9.7441171539,10.5437586696,0.301748193 H,0,9.2271320933,11.532189801,0.1578989438 H,0,10.5076708679,10.4503974898,-0.5177590916 C,0,8.7591768712,9.4518311325,0.2038645188 C,0,7.627504417,9.4410350505,1.033147627 C,0,8.9776887347,8.374234216,-0.6668843114 C,0,6.7795193212,8.3343745,1.0549745687 H,0,7.4400583051,10.2712701454,1.6913408117 C,0,8.121714885,7.2735878803,-0.6551057642 H,0,9.8307520249,8.3778712933,-1.3226688382 C,0,7.040372423,7.224906235,0.2375227235 H,0,5.9419447405,8.3190790187,1.7302658993 H,0,8.319554466,6.435499354,-1.3001794956 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= -3.9000000 -3.9000000 -3.9000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri May 8 17:08:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.124 estimate D2E/DX2 ! ! R2 R(1,3) 1.1247 estimate D2E/DX2 ! ! R3 R(1,4) 1.5229 estimate D2E/DX2 ! ! R4 R(1,38) 1.4737 estimate D2E/DX2 ! ! R5 R(4,5) 1.1222 estimate D2E/DX2 ! ! R6 R(4,6) 1.1225 estimate D2E/DX2 ! ! R7 R(4,7) 1.5185 estimate D2E/DX2 ! ! R8 R(7,8) 1.1224 estimate D2E/DX2 ! ! R9 R(7,9) 1.1216 estimate D2E/DX2 ! ! R10 R(7,10) 1.5159 estimate D2E/DX2 ! ! R11 R(10,11) 1.1247 estimate D2E/DX2 ! ! R12 R(10,12) 1.1218 estimate D2E/DX2 ! ! R13 R(10,13) 1.5164 estimate D2E/DX2 ! ! R14 R(13,14) 1.1215 estimate D2E/DX2 ! ! R15 R(13,15) 1.1219 estimate D2E/DX2 ! ! R16 R(13,16) 1.5191 estimate D2E/DX2 ! ! R17 R(16,17) 1.1215 estimate D2E/DX2 ! ! R18 R(16,18) 1.1219 estimate D2E/DX2 ! ! R19 R(16,19) 1.5164 estimate D2E/DX2 ! ! R20 R(19,20) 1.1247 estimate D2E/DX2 ! ! R21 R(19,21) 1.1218 estimate D2E/DX2 ! ! R22 R(19,22) 1.5158 estimate D2E/DX2 ! ! R23 R(22,23) 1.1216 estimate D2E/DX2 ! ! R24 R(22,24) 1.1224 estimate D2E/DX2 ! ! R25 R(22,25) 1.5185 estimate D2E/DX2 ! ! R26 R(25,26) 1.1222 estimate D2E/DX2 ! ! R27 R(25,27) 1.1225 estimate D2E/DX2 ! ! R28 R(25,28) 1.523 estimate D2E/DX2 ! ! R29 R(28,29) 1.1247 estimate D2E/DX2 ! ! R30 R(28,30) 1.124 estimate D2E/DX2 ! ! R31 R(28,31) 1.4738 estimate D2E/DX2 ! ! R32 R(31,32) 1.403 estimate D2E/DX2 ! ! R33 R(31,33) 1.4026 estimate D2E/DX2 ! ! R34 R(32,34) 1.3944 estimate D2E/DX2 ! ! R35 R(32,35) 1.0759 estimate D2E/DX2 ! ! R36 R(33,36) 1.3944 estimate D2E/DX2 ! ! R37 R(33,37) 1.076 estimate D2E/DX2 ! ! R38 R(34,38) 1.4026 estimate D2E/DX2 ! ! R39 R(34,39) 1.076 estimate D2E/DX2 ! ! R40 R(36,38) 1.403 estimate D2E/DX2 ! ! R41 R(36,40) 1.0759 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.9781 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8149 estimate D2E/DX2 ! ! A3 A(2,1,38) 110.1168 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3623 estimate D2E/DX2 ! ! A5 A(3,1,38) 109.5975 estimate D2E/DX2 ! ! A6 A(4,1,38) 112.7879 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.0139 estimate D2E/DX2 ! ! A8 A(1,4,6) 107.7316 estimate D2E/DX2 ! ! A9 A(1,4,7) 113.9145 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.1746 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.6523 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.1252 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.4877 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.4505 estimate D2E/DX2 ! ! A15 A(4,7,10) 111.9336 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.1946 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.551 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.1056 estimate D2E/DX2 ! ! A19 A(7,10,11) 108.6213 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.4526 estimate D2E/DX2 ! ! A21 A(7,10,13) 112.9122 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.8816 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4105 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.3806 estimate D2E/DX2 ! ! A25 A(10,13,14) 109.3699 estimate D2E/DX2 ! ! A26 A(10,13,15) 110.2016 estimate D2E/DX2 ! ! A27 A(10,13,16) 111.5767 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.9698 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.3449 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.2637 estimate D2E/DX2 ! ! A31 A(13,16,17) 109.3493 estimate D2E/DX2 ! ! A32 A(13,16,18) 109.2711 estimate D2E/DX2 ! ! A33 A(13,16,19) 111.5639 estimate D2E/DX2 ! ! A34 A(17,16,18) 106.9724 estimate D2E/DX2 ! ! A35 A(17,16,19) 109.3736 estimate D2E/DX2 ! ! A36 A(18,16,19) 110.1971 estimate D2E/DX2 ! ! A37 A(16,19,20) 109.4022 estimate D2E/DX2 ! ! A38 A(16,19,21) 109.3791 estimate D2E/DX2 ! ! A39 A(16,19,22) 112.9131 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.8848 estimate D2E/DX2 ! ! A41 A(20,19,22) 108.6242 estimate D2E/DX2 ! ! A42 A(21,19,22) 109.4556 estimate D2E/DX2 ! ! A43 A(19,22,23) 109.1064 estimate D2E/DX2 ! ! A44 A(19,22,24) 109.5524 estimate D2E/DX2 ! ! A45 A(19,22,25) 111.9321 estimate D2E/DX2 ! ! A46 A(23,22,24) 107.1971 estimate D2E/DX2 ! ! A47 A(23,22,25) 109.4484 estimate D2E/DX2 ! ! A48 A(24,22,25) 109.4867 estimate D2E/DX2 ! ! A49 A(22,25,26) 109.6521 estimate D2E/DX2 ! ! A50 A(22,25,27) 109.1244 estimate D2E/DX2 ! ! A51 A(22,25,28) 113.9093 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.1757 estimate D2E/DX2 ! ! A53 A(26,25,28) 109.0123 estimate D2E/DX2 ! ! A54 A(27,25,28) 107.7386 estimate D2E/DX2 ! ! A55 A(25,28,29) 108.3631 estimate D2E/DX2 ! ! A56 A(25,28,30) 108.8184 estimate D2E/DX2 ! ! A57 A(25,28,31) 112.7756 estimate D2E/DX2 ! ! A58 A(29,28,30) 106.9783 estimate D2E/DX2 ! ! A59 A(29,28,31) 109.5995 estimate D2E/DX2 ! ! A60 A(30,28,31) 110.1232 estimate D2E/DX2 ! ! A61 A(28,31,32) 120.3645 estimate D2E/DX2 ! ! A62 A(28,31,33) 120.4217 estimate D2E/DX2 ! ! A63 A(32,31,33) 119.1239 estimate D2E/DX2 ! ! A64 A(31,32,34) 120.3903 estimate D2E/DX2 ! ! A65 A(31,32,35) 119.7462 estimate D2E/DX2 ! ! A66 A(34,32,35) 119.7949 estimate D2E/DX2 ! ! A67 A(31,33,36) 120.3701 estimate D2E/DX2 ! ! A68 A(31,33,37) 119.9531 estimate D2E/DX2 ! ! A69 A(36,33,37) 119.6372 estimate D2E/DX2 ! ! A70 A(32,34,38) 120.3701 estimate D2E/DX2 ! ! A71 A(32,34,39) 119.6367 estimate D2E/DX2 ! ! A72 A(38,34,39) 119.9539 estimate D2E/DX2 ! ! A73 A(33,36,38) 120.3909 estimate D2E/DX2 ! ! A74 A(33,36,40) 119.7959 estimate D2E/DX2 ! ! A75 A(38,36,40) 119.7444 estimate D2E/DX2 ! ! A76 A(1,38,34) 120.4224 estimate D2E/DX2 ! ! A77 A(1,38,36) 120.3646 estimate D2E/DX2 ! ! A78 A(34,38,36) 119.124 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 170.0597 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 54.0777 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -67.1249 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 54.0749 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -61.907 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 176.8903 estimate D2E/DX2 ! ! D7 D(38,1,4,5) -67.4434 estimate D2E/DX2 ! ! D8 D(38,1,4,6) 176.5746 estimate D2E/DX2 ! ! D9 D(38,1,4,7) 55.372 estimate D2E/DX2 ! ! D10 D(2,1,38,34) 10.2773 estimate D2E/DX2 ! ! D11 D(2,1,38,36) -173.184 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 127.6972 estimate D2E/DX2 ! ! D13 D(3,1,38,36) -55.764 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -111.4869 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 65.0518 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 24.2815 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 141.5094 estimate D2E/DX2 ! ! D18 D(1,4,7,10) -97.3988 estimate D2E/DX2 ! ! D19 D(5,4,7,8) 146.7472 estimate D2E/DX2 ! ! D20 D(5,4,7,9) -96.0249 estimate D2E/DX2 ! ! D21 D(5,4,7,10) 25.0669 estimate D2E/DX2 ! ! D22 D(6,4,7,8) -96.1426 estimate D2E/DX2 ! ! D23 D(6,4,7,9) 21.0853 estimate D2E/DX2 ! ! D24 D(6,4,7,10) 142.1771 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 50.6717 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -65.6874 estimate D2E/DX2 ! ! D27 D(4,7,10,13) 172.2154 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -70.9722 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 172.6687 estimate D2E/DX2 ! ! D30 D(8,7,10,13) 50.5715 estimate D2E/DX2 ! ! D31 D(9,7,10,11) 171.9627 estimate D2E/DX2 ! ! D32 D(9,7,10,12) 55.6037 estimate D2E/DX2 ! ! D33 D(9,7,10,13) -66.4936 estimate D2E/DX2 ! ! D34 D(7,10,13,14) 88.9698 estimate D2E/DX2 ! ! D35 D(7,10,13,15) -28.3542 estimate D2E/DX2 ! ! D36 D(7,10,13,16) -149.9246 estimate D2E/DX2 ! ! D37 D(11,10,13,14) -149.9335 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 92.7425 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -28.8279 estimate D2E/DX2 ! ! D40 D(12,10,13,14) -33.1679 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -150.4918 estimate D2E/DX2 ! ! D42 D(12,10,13,16) 87.9378 estimate D2E/DX2 ! ! D43 D(10,13,16,17) -157.332 estimate D2E/DX2 ! ! D44 D(10,13,16,18) -40.5545 estimate D2E/DX2 ! ! D45 D(10,13,16,19) 81.5485 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -36.2118 estimate D2E/DX2 ! ! D47 D(14,13,16,18) 80.5658 estimate D2E/DX2 ! ! D48 D(14,13,16,19) -157.3313 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 80.5559 estimate D2E/DX2 ! ! D50 D(15,13,16,18) -162.6665 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -40.5636 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -29.077 estimate D2E/DX2 ! ! D53 D(13,16,19,21) 87.6869 estimate D2E/DX2 ! ! D54 D(13,16,19,22) -150.1722 estimate D2E/DX2 ! ! D55 D(17,16,19,20) -150.1824 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -33.4185 estimate D2E/DX2 ! ! D57 D(17,16,19,22) 88.7224 estimate D2E/DX2 ! ! D58 D(18,16,19,20) 92.4909 estimate D2E/DX2 ! ! D59 D(18,16,19,21) -150.7452 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -28.6043 estimate D2E/DX2 ! ! D61 D(16,19,22,23) -66.4762 estimate D2E/DX2 ! ! D62 D(16,19,22,24) 50.5931 estimate D2E/DX2 ! ! D63 D(16,19,22,25) 172.2358 estimate D2E/DX2 ! ! D64 D(20,19,22,23) 171.9879 estimate D2E/DX2 ! ! D65 D(20,19,22,24) -70.9428 estimate D2E/DX2 ! ! D66 D(20,19,22,25) 50.7 estimate D2E/DX2 ! ! D67 D(21,19,22,23) 55.6218 estimate D2E/DX2 ! ! D68 D(21,19,22,24) 172.6911 estimate D2E/DX2 ! ! D69 D(21,19,22,25) -65.6662 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 25.178 estimate D2E/DX2 ! ! D71 D(19,22,25,27) 142.289 estimate D2E/DX2 ! ! D72 D(19,22,25,28) -97.282 estimate D2E/DX2 ! ! D73 D(23,22,25,26) -95.9124 estimate D2E/DX2 ! ! D74 D(23,22,25,27) 21.1986 estimate D2E/DX2 ! ! D75 D(23,22,25,28) 141.6276 estimate D2E/DX2 ! ! D76 D(24,22,25,26) 146.8584 estimate D2E/DX2 ! ! D77 D(24,22,25,27) -96.0306 estimate D2E/DX2 ! ! D78 D(24,22,25,28) 24.3984 estimate D2E/DX2 ! ! D79 D(22,25,28,29) 176.9696 estimate D2E/DX2 ! ! D80 D(22,25,28,30) -67.043 estimate D2E/DX2 ! ! D81 D(22,25,28,31) 55.4562 estimate D2E/DX2 ! ! D82 D(26,25,28,29) 54.1592 estimate D2E/DX2 ! ! D83 D(26,25,28,30) 170.1465 estimate D2E/DX2 ! ! D84 D(26,25,28,31) -67.3542 estimate D2E/DX2 ! ! D85 D(27,25,28,29) -61.827 estimate D2E/DX2 ! ! D86 D(27,25,28,30) 54.1603 estimate D2E/DX2 ! ! D87 D(27,25,28,31) 176.6596 estimate D2E/DX2 ! ! D88 D(25,28,31,32) 65.1025 estimate D2E/DX2 ! ! D89 D(25,28,31,33) -111.4193 estimate D2E/DX2 ! ! D90 D(29,28,31,32) -55.7076 estimate D2E/DX2 ! ! D91 D(29,28,31,33) 127.7706 estimate D2E/DX2 ! ! D92 D(30,28,31,32) -173.1327 estimate D2E/DX2 ! ! D93 D(30,28,31,33) 10.3455 estimate D2E/DX2 ! ! D94 D(28,31,32,34) -172.3819 estimate D2E/DX2 ! ! D95 D(28,31,32,35) 4.6012 estimate D2E/DX2 ! ! D96 D(33,31,32,34) 4.1847 estimate D2E/DX2 ! ! D97 D(33,31,32,35) -178.8321 estimate D2E/DX2 ! ! D98 D(28,31,33,36) 173.0563 estimate D2E/DX2 ! ! D99 D(28,31,33,37) -4.6455 estimate D2E/DX2 ! ! D100 D(32,31,33,36) -3.5083 estimate D2E/DX2 ! ! D101 D(32,31,33,37) 178.7898 estimate D2E/DX2 ! ! D102 D(31,32,34,38) -0.6775 estimate D2E/DX2 ! ! D103 D(31,32,34,39) 177.0421 estimate D2E/DX2 ! ! D104 D(35,32,34,38) -177.6591 estimate D2E/DX2 ! ! D105 D(35,32,34,39) 0.0605 estimate D2E/DX2 ! ! D106 D(31,33,36,38) -0.677 estimate D2E/DX2 ! ! D107 D(31,33,36,40) -177.6549 estimate D2E/DX2 ! ! D108 D(37,33,36,38) 177.0321 estimate D2E/DX2 ! ! D109 D(37,33,36,40) 0.0542 estimate D2E/DX2 ! ! D110 D(32,34,38,1) 173.0736 estimate D2E/DX2 ! ! D111 D(32,34,38,36) -3.5078 estimate D2E/DX2 ! ! D112 D(39,34,38,1) -4.6388 estimate D2E/DX2 ! ! D113 D(39,34,38,36) 178.7799 estimate D2E/DX2 ! ! D114 D(33,36,38,1) -172.3992 estimate D2E/DX2 ! ! D115 D(33,36,38,34) 4.1842 estimate D2E/DX2 ! ! D116 D(40,36,38,1) 4.5803 estimate D2E/DX2 ! ! D117 D(40,36,38,34) -178.8363 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 240 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:08:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.236796 5.996424 0.368006 2 1 0 5.348135 6.184278 1.030085 3 1 0 5.837854 5.697726 -0.640273 4 6 0 7.032933 4.828175 0.934250 5 1 0 7.811348 4.519877 0.187035 6 1 0 6.329272 3.962155 1.056321 7 6 0 7.694635 5.123483 2.268700 8 1 0 7.137328 5.947285 2.788818 9 1 0 7.633334 4.215940 2.924934 10 6 0 9.148544 5.519661 2.104398 11 1 0 9.213698 6.334094 1.331521 12 1 0 9.731063 4.646848 1.707804 13 6 0 9.779245 5.999979 3.397034 14 1 0 10.212773 5.124207 3.947257 15 1 0 8.998879 6.452158 4.064232 16 6 0 10.872036 7.023201 3.138985 17 1 0 11.573648 7.046094 4.013551 18 1 0 11.472366 6.706493 2.245730 19 6 0 10.297214 8.409021 2.918834 20 1 0 9.267739 8.320273 2.474767 21 1 0 10.181998 8.925638 3.907878 22 6 0 11.148954 9.262082 1.999823 23 1 0 12.128141 9.478132 2.502332 24 1 0 11.376714 8.690722 1.060989 25 6 0 10.464187 10.569709 1.643476 26 1 0 9.730048 10.842521 2.447143 27 1 0 11.231647 11.387886 1.603962 28 6 0 9.744117 10.543759 0.301748 29 1 0 9.227132 11.532190 0.157899 30 1 0 10.507671 10.450397 -0.517759 31 6 0 8.759177 9.451831 0.203865 32 6 0 7.627504 9.441035 1.033148 33 6 0 8.977689 8.374234 -0.666884 34 6 0 6.779519 8.334374 1.054975 35 1 0 7.440058 10.271270 1.691341 36 6 0 8.121715 7.273588 -0.655106 37 1 0 9.830752 8.377871 -1.322669 38 6 0 7.040372 7.224906 0.237523 39 1 0 5.941945 8.319079 1.730266 40 1 0 8.319554 6.435499 -1.300179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123991 0.000000 3 H 1.124723 1.807388 0.000000 4 C 1.522915 2.164888 2.159503 0.000000 5 H 2.166138 3.090045 2.442630 1.122189 0.000000 6 H 2.149553 2.429227 2.476314 1.122511 1.806450 7 C 2.549502 2.857537 3.498502 1.518491 2.170551 8 H 2.583352 2.520024 3.675538 2.168578 3.043201 9 H 3.414429 3.561873 4.257951 2.167519 2.760464 10 C 3.423542 4.004869 4.304137 2.514600 2.542429 11 H 3.147114 3.880191 3.960967 2.679804 2.562775 12 H 3.978231 4.693938 4.666358 2.812681 2.452381 13 C 4.660898 5.027041 5.650289 3.870486 4.045666 14 H 5.420350 5.770472 6.365083 4.390585 4.502369 15 H 4.636689 4.754549 5.717833 4.037209 4.491837 16 C 5.497094 5.971995 6.432936 4.941427 4.934415 17 H 6.547809 6.957069 7.508363 5.917716 5.931181 18 H 5.607249 6.265517 6.410488 4.995661 4.735248 19 C 5.367899 5.745454 6.316982 5.236083 5.363553 20 H 4.361804 4.691788 5.324034 4.422929 4.668812 21 H 6.056039 6.258033 7.069419 5.962237 6.235013 22 C 6.120184 6.637980 6.919721 6.143013 6.075716 23 H 7.168374 7.680200 7.983430 7.074046 6.969906 24 H 5.844504 6.528934 6.521602 5.814100 5.556220 25 C 6.357090 6.766258 7.096104 6.726196 6.764558 26 H 6.325368 6.550454 7.151939 6.762812 6.983217 27 H 7.452784 7.875442 8.155214 7.817130 7.802286 28 C 5.743165 6.233796 6.295263 6.357552 6.327393 29 H 6.295313 6.663895 6.794502 7.096551 7.153867 30 H 6.234006 6.871420 6.664089 6.766943 6.552706 31 C 4.281260 4.795284 4.831149 4.989146 5.022234 32 C 3.773835 3.975173 4.473874 4.652072 4.996749 33 C 3.773258 4.566100 4.125890 4.349740 4.116503 34 C 2.496495 2.583098 3.272998 3.517417 4.045785 35 H 4.633936 4.638632 5.377805 5.510555 5.956451 36 C 2.496162 3.423333 2.774812 3.113124 2.896282 37 H 4.631003 5.517350 4.857168 5.051912 4.608830 38 C 1.473747 2.138862 2.132805 2.495957 2.813207 39 H 2.708767 2.323842 3.535786 3.743034 4.506680 40 H 2.704351 3.784518 2.671820 3.038348 2.477839 6 7 8 9 10 6 H 0.000000 7 C 2.163969 0.000000 8 H 2.755946 1.122391 0.000000 9 H 2.292749 1.121622 1.806130 0.000000 10 C 3.387120 1.515850 2.167091 2.160747 0.000000 11 H 3.744561 2.156718 2.566057 3.085951 1.124671 12 H 3.530640 2.165369 3.096319 2.463241 1.121792 13 C 4.640471 2.527247 2.711536 2.830302 1.516376 14 H 4.978901 3.026313 3.387889 2.919520 2.164508 15 H 4.730163 2.586573 2.312347 2.857164 2.175523 16 C 5.860392 3.802919 3.902339 4.291354 2.510264 17 H 6.764567 4.667727 4.731626 4.972015 3.443254 18 H 5.949580 4.096059 4.434399 4.626266 2.613177 19 C 6.244048 4.241562 4.007733 4.967718 3.214211 20 H 5.444242 3.568835 3.204427 4.440663 2.827510 21 H 6.900075 4.830140 4.403737 5.444550 3.990144 22 C 7.225563 5.397464 5.263415 6.219242 4.244796 23 H 8.132886 6.218804 6.120226 6.933437 4.970497 24 H 6.916360 5.267016 5.337062 6.124611 4.013611 25 C 7.816779 6.141880 5.809183 7.072923 5.238927 26 H 7.799942 6.073067 5.549980 6.966784 5.365488 27 H 8.914857 7.224615 6.911401 8.132013 6.247065 28 C 7.453057 6.119531 5.840243 7.167831 5.370830 29 H 8.155377 6.919216 6.517682 7.982743 6.320248 30 H 7.876169 6.637284 6.524622 7.680001 5.747617 31 C 6.063634 4.912371 4.646959 6.007187 4.384700 32 C 5.630637 4.491364 3.940678 5.557024 4.340313 33 C 5.426784 4.564128 4.606397 5.656842 3.982184 34 C 4.395342 3.552519 2.971942 4.602961 3.825726 35 H 6.437548 5.186315 4.471348 6.182729 5.066294 36 C 4.136112 3.654311 3.819517 4.733330 3.427171 37 H 6.117067 5.296410 5.483303 6.339752 4.514373 38 C 3.438261 2.994949 2.854965 4.077703 3.292032 39 H 4.425721 3.684246 2.859175 4.596062 4.273055 40 H 3.953701 3.853415 4.284380 4.821714 3.621758 11 12 13 14 15 11 H 0.000000 12 H 1.804455 0.000000 13 C 2.167446 2.164897 0.000000 14 H 3.050255 2.339886 1.121458 0.000000 15 H 2.743683 3.057448 1.121869 1.802962 0.000000 16 C 2.547917 2.999525 1.519133 2.166589 2.165846 17 H 3.642746 3.803679 2.166641 2.355849 2.642870 18 H 2.464963 2.750207 2.165946 2.642990 3.080548 19 C 2.828232 3.992627 2.510070 3.443078 2.612838 20 H 2.292344 3.781132 2.548721 3.643646 2.467497 21 H 3.780387 4.832361 2.997108 3.801759 2.746329 22 C 3.572809 4.836950 3.803895 4.668077 4.096375 23 H 4.444070 5.451473 4.291311 4.971227 4.624752 24 H 3.210222 4.413554 3.905010 4.733427 4.436748 25 C 4.427355 5.968408 4.942321 5.918116 4.996140 26 H 4.673023 6.239631 4.935071 5.931482 4.735491 27 H 5.448592 6.906818 5.861239 6.764821 5.949755 28 C 4.366126 6.062238 5.497996 6.548352 5.608285 29 H 5.328956 7.075598 6.434452 7.509525 6.412352 30 H 4.694482 6.263980 5.971803 6.956410 6.265542 31 C 3.346414 5.127794 4.811668 5.903749 4.894684 32 C 3.501160 5.278670 4.696681 5.814692 4.472307 33 C 2.865571 4.483317 4.774412 5.777405 5.106690 34 C 3.162724 4.768192 4.464638 5.518850 4.186159 35 H 4.333200 6.073146 5.159953 6.266527 4.758797 36 C 2.453927 3.882411 4.559531 5.493096 4.869940 37 H 3.406245 4.807728 5.285132 6.205190 5.780924 38 C 2.591085 4.005987 4.357107 5.314056 4.367676 39 H 3.847536 5.276667 4.783431 5.776004 4.275236 40 H 2.781298 3.773539 4.938034 5.730563 5.407279 16 17 18 19 20 16 C 0.000000 17 H 1.121450 0.000000 18 H 1.121876 1.802992 0.000000 19 C 1.516372 2.164546 2.175466 0.000000 20 H 2.167337 3.051001 2.741738 1.124674 0.000000 21 H 2.164859 2.341056 3.058168 1.121773 1.804479 22 C 2.527244 3.024247 2.587683 1.515835 2.156745 23 H 2.830161 2.916514 2.859697 2.160733 3.085984 24 H 2.711714 3.385440 2.312991 2.167086 2.565886 25 C 3.870479 4.389080 4.037768 2.514555 2.680017 26 H 4.045984 4.501705 4.492546 2.542851 2.564415 27 H 4.640699 4.977373 4.731305 3.387578 3.745061 28 C 4.660090 5.418332 4.635787 3.422303 3.145287 29 H 5.650094 6.363745 5.717295 4.303722 3.960547 30 H 5.024959 5.767006 4.752297 4.002709 3.876863 31 C 4.356300 5.312488 4.366634 3.289996 2.587674 32 C 4.561519 5.494597 4.871451 3.427567 2.454535 33 C 4.460771 5.514475 4.181877 3.820960 3.155473 34 C 4.776082 5.778972 5.107906 3.981673 2.864829 35 H 4.942074 5.734194 5.410591 3.624645 2.785778 36 C 4.692769 5.810676 4.468032 4.335326 3.493569 37 H 4.777631 5.769451 4.268708 4.267189 3.839377 38 C 4.810489 5.902623 4.893283 4.381618 3.341594 39 H 5.288628 6.208862 5.783744 4.515435 3.408107 40 H 5.154293 6.260806 4.752592 5.060237 4.324540 21 22 23 24 25 21 H 0.000000 22 C 2.165381 0.000000 23 H 2.463388 1.121606 0.000000 24 H 3.096337 1.122379 1.806135 0.000000 25 C 2.812492 1.518478 2.167468 2.168545 0.000000 26 H 2.452029 2.170525 2.759611 3.043545 1.122170 27 H 3.531636 2.163928 2.293018 2.755096 1.122484 28 C 3.976710 2.549455 3.414923 2.583711 1.522960 29 H 4.665642 3.498496 4.258095 3.675624 2.159540 30 H 4.692250 2.856844 3.562608 2.518757 2.164963 31 C 4.002626 2.995414 4.078427 2.857525 2.495835 32 C 3.880096 3.656104 4.734512 3.823652 3.113386 33 C 4.762652 3.551619 4.603028 2.973387 3.516753 34 C 4.479454 4.565670 5.657807 4.610988 4.349693 35 H 3.773856 3.856103 4.823370 4.288674 3.039196 36 C 5.272082 4.490761 5.557057 3.943129 4.651351 37 H 5.270867 3.682178 4.595563 2.858269 3.742113 38 C 5.121895 4.912864 6.007643 4.650867 4.988679 39 H 4.804993 5.298572 6.341018 5.488421 5.052083 40 H 6.065752 5.185083 6.182397 4.472960 5.509650 26 27 28 29 30 26 H 0.000000 27 H 1.806426 0.000000 28 C 2.166143 2.149665 0.000000 29 H 2.443196 2.475884 1.124705 0.000000 30 H 3.090162 2.429965 1.123976 1.807365 0.000000 31 C 2.812278 3.438269 1.473769 2.132835 2.138950 32 C 2.895554 4.135928 2.496196 2.774490 3.423373 33 C 4.044212 4.395358 2.496497 3.273404 2.583319 34 C 4.115161 5.426487 3.773270 4.125721 4.566197 35 H 2.478229 3.953557 2.704423 2.671141 3.784502 36 C 4.994794 5.630499 3.773828 4.474217 3.975395 37 H 4.505122 4.425818 2.708746 3.536405 2.324105 38 C 5.020350 6.063360 4.281255 4.831247 4.795456 39 H 4.607754 6.116738 4.631023 4.856838 5.517426 40 H 5.954306 6.437426 4.633934 5.378284 4.638905 31 32 33 34 35 31 C 0.000000 32 C 1.403036 0.000000 33 C 1.402557 2.418919 0.000000 34 C 2.427373 1.394365 2.792550 0.000000 35 H 2.150381 1.075939 3.394743 2.143091 0.000000 36 C 2.426712 2.791464 1.394364 2.418911 3.867372 37 H 2.152201 3.396246 1.076004 3.868475 4.287730 38 C 2.813293 2.426720 2.427365 1.402566 3.399069 39 H 3.398503 2.141465 3.868477 1.076003 2.461079 40 H 3.399070 3.867376 2.143104 3.394729 4.943263 36 37 38 39 40 36 C 0.000000 37 H 2.141469 0.000000 38 C 1.403017 3.398491 0.000000 39 H 3.396240 4.944359 2.152217 0.000000 40 H 1.075943 2.461104 2.150348 4.287715 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7059889 0.4777205 0.3307330 Leave Link 202 at Fri May 8 17:08:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP did not find density file 528. ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:08:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.350803897 ECS= 6.590154735 EG= 0.701880033 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.642838665 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 651.0826901737 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:08:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Fri May 8 17:08:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:08:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ fc1_s1_gdv_1.chk B after Tr= 5.043469 4.492216 4.180214 Rot= 0.821086 0.506331 0.243402 0.101007 Ang= 69.61 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:08:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.498795705220800E-01 DIIS: error= 2.14D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498795705220800E-01 IErMin= 1 ErrMin= 2.14D-09 ErrMax= 2.14D-09 EMaxC= 1.00D-01 BMatC= 4.62D-16 BMatP= 4.62D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.28D-10 MaxDP=1.26D-08 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=9.28D-10 MaxDP=1.26D-08 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498795705221E-01 A.U. after 2 cycles Convg = 0.9279D-09 -V/T = 0.9997 KE=-1.436706710573D+02 PE=-1.099100200549D+03 EE= 5.916383018622D+02 Leave Link 502 at Fri May 8 17:08:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.48086 -1.37480 -1.37375 -1.24867 -1.22148 Alpha occ. eigenvalues -- 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34 C 0.000000 0.000000 0.000000 4.125314 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.870710 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125260 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.871283 0.000000 0.000000 0.000000 38 C 0.000000 4.068679 0.000000 0.000000 39 H 0.000000 0.000000 0.871284 0.000000 40 H 0.000000 0.000000 0.000000 0.870709 Mulliken atomic charges: 1 1 C -0.122961 2 H 0.084534 3 H 0.087247 4 C -0.151620 5 H 0.080758 6 H 0.076532 7 C -0.152671 8 H 0.082372 9 H 0.074306 10 C -0.165352 11 H 0.095086 12 H 0.073798 13 C -0.153708 14 H 0.073391 15 H 0.079524 16 C -0.153697 17 H 0.073395 18 H 0.079509 19 C -0.165408 20 H 0.095147 21 H 0.073815 22 C -0.152654 23 H 0.074309 24 H 0.082324 25 C -0.151624 26 H 0.080774 27 H 0.076535 28 C -0.122958 29 H 0.087237 30 H 0.084549 31 C -0.068677 32 C -0.125272 33 C -0.125303 34 C -0.125314 35 H 0.129290 36 C -0.125260 37 H 0.128717 38 C -0.068679 39 H 0.128716 40 H 0.129291 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048820 2 H 0.000000 3 H 0.000000 4 C 0.005670 5 H 0.000000 6 H 0.000000 7 C 0.004007 8 H 0.000000 9 H 0.000000 10 C 0.003533 11 H 0.000000 12 H 0.000000 13 C -0.000793 14 H 0.000000 15 H 0.000000 16 C -0.000793 17 H 0.000000 18 H 0.000000 19 C 0.003555 20 H 0.000000 21 H 0.000000 22 C 0.003979 23 H 0.000000 24 H 0.000000 25 C 0.005685 26 H 0.000000 27 H 0.000000 28 C 0.048828 29 H 0.000000 30 H 0.000000 31 C -0.068677 32 C 0.004018 33 C 0.003414 34 C 0.003401 35 H 0.000000 36 C 0.004032 37 H 0.000000 38 C -0.068679 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0617 Y= -0.0466 Z= 0.0781 Tot= 0.1099 N-N= 6.510826901737D+02 E-N=-1.099100200548D+03 KE=-1.436706710573D+02 Leave Link 601 at Fri May 8 17:08:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:08:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:08:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:08:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.42620538D-02-1.83425481D-02 3.07282149D-02 Cartesian Forces: Max 0.014768792 RMS 0.005204187 Leave Link 716 at Fri May 8 17:08:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:08:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1993510231 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:08:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:08:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:08:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ fc1_s1_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:08:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:08:48 2009, MaxMem= 157286400 cpu: 2.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defining IBUGAM 2ND ORD PT ENERGY CV -0.528248 CU -0.532041 UV -0.498953 TOTAL -229.306645 WARNING! : large rotation I J = 22 20 Step scaled by 8.3644399168695788E-002 ITN= 1 MaxIt= 64 E= -227.7474034757 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 21 Step scaled by 0.4499890527386387 ITN= 2 MaxIt= 64 E= -227.9716671700 DE=-2.24D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 19 Step scaled by 5.0543203898464131E-002 ITN= 3 MaxIt= 64 E= -228.6882550649 DE=-7.17D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 21 Step scaled by 0.1285738462458000 ITN= 4 MaxIt= 64 E= -228.8081791822 DE=-1.20D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 21 Step scaled by 0.7472197326978319 ITN= 5 MaxIt= 64 E= -229.0473446772 DE=-2.39D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 23 19 Step scaled by 0.1319219587367073 ITN= 6 MaxIt= 64 E= -229.5975785450 DE=-5.50D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 19 Step scaled by 0.7727606166030138 ITN= 7 MaxIt= 64 E= -229.7129601012 DE=-1.15D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 23 19 Step scaled by 0.4206750501155726 ITN= 8 MaxIt= 64 E= -229.9517297468 DE=-2.39D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 0.3708562743877836 ITN= 9 MaxIt= 64 E= -230.1032314669 DE=-1.52D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 20 Step scaled by 0.4454895535252348 ITN= 10 MaxIt= 64 E= -230.2150097251 DE=-1.12D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 21 Step scaled by 7.2606721886065526E-002 ITN= 11 MaxIt= 64 E= -230.3397741553 DE=-1.25D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 22 Step scaled by 0.7232326592244070 ITN= 12 MaxIt= 64 E= -230.3637068937 DE=-2.39D-02 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4875891801 DE=-1.24D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 23 21 Step scaled by 0.1579892394309634 ITN= 14 MaxIt= 64 E= -230.5449339980 DE=-5.73D-02 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5542046450 DE=-9.27D-03 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 23 21 Step scaled by 0.8934367957037324 ITN= 16 MaxIt= 64 E= -230.5832559981 DE=-2.91D-02 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5898214233 DE=-6.57D-03 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5921796394 DE=-2.36D-03 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5931474173 DE=-9.68D-04 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5934230670 DE=-2.76D-04 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5934882230 DE=-6.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5935055993 DE=-1.74D-05 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5935113265 DE=-5.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5935134200 DE=-2.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5935142172 DE=-7.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5935145279 DE=-3.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -230.5935146510 DE=-1.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -230.5935147003 DE=-4.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -230.5935147203 DE=-2.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -230.5935147285 DE=-8.19D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7708414538 ( 135) 0.9360609 ( 100) 0.1240417 ( 101)-0.0961366 ( 29)-0.0955400 ( 98)-0.0934099 ( 162)-0.0927606 ( 62) 0.0856475 ( 61) 0.0825933 ( 139) 0.0824988 ( 136) 0.0822744 ( 113)-0.0808043 ( 74) 0.0802511 ( 116)-0.0800792 ( 147)-0.0795401 ( 103) 0.0727437 ( 175)-0.0408897 ( 158)-0.0405006 ( 110)-0.0389851 ( 60) 0.0357812 ( 40)-0.0345598 ( 3)-0.0345288 ( 78) 0.0204712 ( 41) 0.0203373 ( 71) 0.0202185 ( 114)-0.0200766 ( 105) 0.0195112 ( 143)-0.0193985 ( 107) 0.0188350 ( 66)-0.0186889 ( 150)-0.0160673 ( 81) 0.0110822 ( 152) 0.0110519 ( 26) 0.0110378 ( 27)-0.0092360 ( 24)-0.0091315 ( 133) 0.0091165 ( 171) 0.0091097 ( 33)-0.0089273 ( 59) 0.0088388 ( 111)-0.0088334 ( 112)-0.0088047 ( 32)-0.0088041 ( 68)-0.0086436 ( 94) 0.0085143 ( 69) 0.0082631 ( 11) 0.0081858 ( 67) 0.0081528 ( 146) 0.0080793 ( 1) 0.0079479 ( 14) 0.0076396 ( ( 2) EIGENVALUE -230.5935147319 ( 82) 0.4470995 ( 120) 0.4440589 ( 151) 0.4399373 ( 118) 0.4369860 ( 75) 0.1729044 ( 140)-0.1525400 ( 73) 0.1428100 ( 12)-0.1426458 ( 137) 0.1253150 ( 173) 0.1224472 ( 163) 0.1218985 ( 72)-0.0996411 ( 102) 0.0995219 ( 161)-0.0972080 ( 134)-0.0901998 ( 160)-0.0720702 ( 166)-0.0583257 ( 167) 0.0581534 ( 148)-0.0579450 ( 174)-0.0577488 ( 10) 0.0497275 ( 2)-0.0493983 ( 88)-0.0486211 ( 7)-0.0486086 ( 25)-0.0482707 ( 109)-0.0301839 ( 85) 0.0280721 ( 19)-0.0276325 ( 86) 0.0276274 ( 83) 0.0273514 ( 156)-0.0273451 ( 164) 0.0244746 ( 104)-0.0244467 ( 36)-0.0221316 ( 43) 0.0209550 ( 106) 0.0174136 ( 4)-0.0172023 ( 37)-0.0170076 ( 58) 0.0168004 ( 17)-0.0167116 ( 35) 0.0163380 ( 132)-0.0160787 ( 115) 0.0146831 ( 18) 0.0136886 ( 77)-0.0135297 ( 131)-0.0127378 ( 53) 0.0127326 ( 38) 0.0123178 ( 13) 0.0098232 ( 44) 0.0097740 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.115140D+00 2 -0.476975D-07 0.185663D+01 3 0.291039D-07 -0.229558D-06 0.579829D+00 4 -0.521070D-07 0.392261D-07 0.103865D-06 0.144250D+01 5 0.258360D-06 0.365248D-07 -0.322322D-06 0.960075D-07 0.563534D+00 6 -0.181484D-06 0.893976D-06 -0.726697D-07 0.998062D-02 -0.202456D-06 6 6 0.144236D+01 MCSCF converged. Leave Link 510 at Fri May 8 17:09:43 2009, MaxMem= 157286400 cpu: 54.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472781 0.000010 0.000112 0.002599 0.002596 -0.030799 2 H 0.000010 0.472787 0.388452 -0.030848 -0.030801 0.002596 3 C 0.000112 0.388452 5.104277 0.441048 0.441095 -0.055725 4 C 0.002599 -0.030848 0.441048 5.107045 -0.057105 0.441077 5 C 0.002596 -0.030801 0.441095 -0.057105 5.106557 -0.009604 6 C -0.030799 0.002596 -0.055725 0.441077 -0.009604 5.106557 7 H -0.000105 -0.001703 -0.031325 0.387992 0.002739 -0.031718 8 C -0.030849 0.002599 -0.055857 -0.009520 0.441090 -0.057106 9 H -0.000106 -0.001688 -0.031111 0.002722 0.387882 0.000094 10 C 0.388454 0.000112 -0.009491 -0.055857 -0.055725 0.441111 11 H -0.001688 -0.000106 0.002661 -0.031846 0.000094 0.387882 12 H -0.001703 -0.000105 0.002648 0.000096 -0.031716 0.002739 7 8 9 10 11 12 1 H -0.000105 -0.030849 -0.000106 0.388454 -0.001688 -0.001703 2 H -0.001703 0.002599 -0.001688 0.000112 -0.000106 -0.000105 3 C -0.031325 -0.055857 -0.031111 -0.009491 0.002661 0.002648 4 C 0.387992 -0.009520 0.002722 -0.055857 -0.031846 0.000096 5 C 0.002739 0.441090 0.387882 -0.055725 0.000094 -0.031716 6 C -0.031718 -0.057106 0.000094 0.441111 0.387882 0.002739 7 H 0.477213 0.000096 -0.000105 0.002648 -0.001949 0.000009 8 C 0.000096 5.107029 -0.031844 0.441049 0.002722 0.387991 9 H -0.000105 -0.031844 0.477048 0.002661 0.000009 -0.001949 10 C 0.002648 0.441049 0.002661 5.104262 -0.031109 -0.031329 11 H -0.001949 0.002722 0.000009 -0.031109 0.477047 -0.000105 12 H 0.000009 0.387991 -0.001949 -0.031329 -0.000105 0.477216 Mulliken atomic charges: 1 1 H 0.198697 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.198695 29 H 0.000000 30 H 0.000000 31 C -0.196784 32 C -0.197402 33 C -0.197103 34 C -0.197106 35 H 0.196208 36 C -0.197400 37 H 0.196386 38 C -0.196785 39 H 0.196387 40 H 0.196207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.001911 32 C -0.001194 33 C -0.000718 34 C -0.000719 35 H 0.000000 36 C -0.001192 37 H 0.000000 38 C 0.001912 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 20248.4227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1046 Y= -0.0788 Z= 0.1318 Tot= 0.1858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7901 YY= -34.8302 ZZ= -35.6252 XY= 1.8468 XZ= -1.5938 YZ= 3.0877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6250 YY= -0.4150 ZZ= -1.2100 XY= 1.8468 XZ= -1.5938 YZ= 3.0877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -794.4534 YYY= -856.8667 ZZZ= -21.7843 XYY= -240.8455 XXY= -253.0015 XXZ= -40.0535 XZZ= -282.0979 YZZ= -296.6106 YYZ= 36.1064 XYZ= 3.1562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12830.6516 YYYY= -14470.3680 ZZZZ= -178.7801 XXXY= -6386.8763 XXXZ= -543.7354 YYYX= -6388.2708 YYYZ= 306.1150 ZZZX= -126.2942 ZZZY= -216.1559 XXYY= -4097.5054 XXZZ= -2292.5978 YYZZ= -2536.1998 XXYZ= -212.2779 YYXZ= 129.9361 ZZXY= -2362.3547 N-N= 2.031993510231D+02 E-N=-9.438675596368D+02 KE= 2.309474382827D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 8 17:09:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:09:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432226 TIMES. Leave Link 702 at Fri May 8 17:09:46 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:09:54 2009, MaxMem= 157286400 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.11551721D-02-3.10021165D-02 5.18408938D-02 Cartesian Forces: Max 0.032714429 RMS 0.007561137 Leave Link 716 at Fri May 8 17:09:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:09:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.925495693 ECS= 2.332606612 EG= 0.202961162 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.461063467 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.7454853016 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:09:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:09:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:09:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ fc1_s1_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:09:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 2.90263139656423 DIIS: error= 7.57D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 2.90263139656423 IErMin= 1 ErrMin= 7.57D-02 ErrMax= 7.57D-02 EMaxC= 1.00D-01 BMatC= 2.91D-01 BMatP= 2.91D-01 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.49D-02 MaxDP=2.68D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.852972174167974 Delta-E= -2.049659222396 Rises=F Damp=F DIIS: error= 5.06D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.852972174167974 IErMin= 2 ErrMin= 5.06D-02 ErrMax= 5.06D-02 EMaxC= 1.00D-01 BMatC= 1.06D-01 BMatP= 2.91D-01 IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01 Coeff-Com: -0.472D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.233D+00 0.123D+01 RMSDP=3.20D-02 MaxDP=1.63D-01 DE=-2.05D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= 0.196077483016808 Delta-E= -0.656894691151 Rises=F Damp=F DIIS: error= 2.34D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.196077483016808 IErMin= 3 ErrMin= 2.34D-02 ErrMax= 2.34D-02 EMaxC= 1.00D-01 BMatC= 2.23D-02 BMatP= 1.06D-01 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01 Coeff-Com: 0.237D+00-0.115D+01 0.192D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.182D+00-0.883D+00 0.170D+01 RMSDP=2.03D-02 MaxDP=1.34D-01 DE=-6.57D-01 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= 0.448186996936073E-01 Delta-E= -0.151258783323 Rises=F Damp=F DIIS: error= 3.69D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.448186996936073E-01 IErMin= 4 ErrMin= 3.69D-03 ErrMax= 3.69D-03 EMaxC= 1.00D-01 BMatC= 7.77D-04 BMatP= 2.23D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.69D-02 Coeff-Com: -0.688D-01 0.393D+00-0.887D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.662D-01 0.379D+00-0.855D+00 0.154D+01 RMSDP=4.23D-03 MaxDP=2.67D-02 DE=-1.51D-01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.393228952403177E-01 Delta-E= -0.005495804453 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.393228952403177E-01 IErMin= 5 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 7.77D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: 0.371D-02-0.315D-01 0.937D-01-0.335D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.369D-02-0.313D-01 0.933D-01-0.333D+00 0.127D+01 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=5.66D-04 MaxDP=2.74D-03 DE=-5.50D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392210170666232E-01 Delta-E= -0.000101878174 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392210170666232E-01 IErMin= 6 ErrMin= 6.78D-05 ErrMax= 6.78D-05 EMaxC= 1.00D-01 BMatC= 5.70D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.343D-02-0.135D-01 0.800D-01-0.465D+00 0.140D+01 Coeff: -0.115D-03 0.343D-02-0.135D-01 0.800D-01-0.465D+00 0.140D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.19D-05 MaxDP=4.05D-04 DE=-1.02D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392178153153822E-01 Delta-E= -0.000003201751 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392178153153822E-01 IErMin= 7 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 5.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-04 0.671D-04 0.281D-03-0.817D-02 0.725D-01-0.346D+00 Coeff-Com: 0.128D+01 Coeff: -0.725D-04 0.671D-04 0.281D-03-0.817D-02 0.725D-01-0.346D+00 Coeff: 0.128D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=7.18D-05 DE=-3.20D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392177180879827E-01 Delta-E= -0.000000097227 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392177180879827E-01 IErMin= 8 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 8.46D-10 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-04-0.247D-03 0.721D-03-0.160D-02 0.560D-03 0.352D-01 Coeff-Com: -0.350D+00 0.132D+01 Coeff: 0.309D-04-0.247D-03 0.721D-03-0.160D-02 0.560D-03 0.352D-01 Coeff: -0.350D+00 0.132D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=1.97D-05 DE=-9.72D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392177123045201E-01 Delta-E= -0.000000005783 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392177123045201E-01 IErMin= 9 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 8.43D-11 BMatP= 8.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.117D-03-0.360D-03 0.109D-02-0.308D-02-0.553D-02 Coeff-Com: 0.142D+00-0.736D+00 0.160D+01 Coeff: -0.120D-04 0.117D-03-0.360D-03 0.109D-02-0.308D-02-0.553D-02 Coeff: 0.142D+00-0.736D+00 0.160D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=8.34D-06 DE=-5.78D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.392177113216974E-01 Delta-E= -0.000000000983 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.392177113216974E-01 IErMin=10 ErrMin= 4.37D-07 ErrMax= 4.37D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 8.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.701D-05-0.750D-04 0.234D-03-0.816D-03 0.296D-02 0.716D-03 Coeff-Com: -0.963D-01 0.574D+00-0.164D+01 0.216D+01 Coeff: 0.701D-05-0.750D-04 0.234D-03-0.816D-03 0.296D-02 0.716D-03 Coeff: -0.963D-01 0.574D+00-0.164D+01 0.216D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=6.38D-06 DE=-9.83D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.392177110314549E-01 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.392177110314549E-01 IErMin=11 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-06 0.991D-05-0.272D-04 0.118D-03-0.607D-03 0.641D-03 Coeff-Com: 0.132D-01-0.965D-01 0.349D+00-0.765D+00 0.150D+01 Coeff: -0.911D-06 0.991D-05-0.272D-04 0.118D-03-0.607D-03 0.641D-03 Coeff: 0.132D-01-0.965D-01 0.349D+00-0.765D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=1.81D-06 DE=-2.90D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.392177110095844E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.392177110095844E-01 IErMin=12 ErrMin= 2.82D-08 ErrMax= 2.82D-08 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-07 0.343D-07-0.241D-05 0.148D-05 0.613D-04-0.202D-03 Coeff-Com: -0.471D-03 0.849D-02-0.513D-01 0.191D+00-0.650D+00 0.150D+01 Coeff: -0.205D-07 0.343D-07-0.241D-05 0.148D-05 0.613D-04-0.202D-03 Coeff: -0.471D-03 0.849D-02-0.513D-01 0.191D+00-0.650D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=3.51D-07 DE=-2.19D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.392177110085470E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.97D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.392177110085470E-01 IErMin=13 ErrMin= 6.97D-09 ErrMax= 6.97D-09 EMaxC= 1.00D-01 BMatC= 7.93D-15 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-07-0.343D-06 0.199D-05-0.462D-05-0.650D-05 0.577D-04 Coeff-Com: -0.846D-04-0.124D-02 0.124D-01-0.574D-01 0.222D+00-0.691D+00 Coeff-Com: 0.152D+01 Coeff: 0.349D-07-0.343D-06 0.199D-05-0.462D-05-0.650D-05 0.577D-04 Coeff: -0.846D-04-0.124D-02 0.124D-01-0.574D-01 0.222D+00-0.691D+00 Coeff: 0.152D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=8.87D-08 DE=-1.04D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.392177110084333E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.86D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.392177110084333E-01 IErMin=14 ErrMin= 1.86D-09 ErrMax= 1.86D-09 EMaxC= 1.00D-01 BMatC= 5.34D-16 BMatP= 7.93D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-07 0.317D-06-0.128D-05 0.339D-05-0.346D-05-0.185D-04 Coeff-Com: 0.157D-03-0.330D-03-0.232D-02 0.175D-01-0.761D-01 0.255D+00 Coeff-Com: -0.724D+00 0.153D+01 Coeff: -0.346D-07 0.317D-06-0.128D-05 0.339D-05-0.346D-05-0.185D-04 Coeff: 0.157D-03-0.330D-03-0.232D-02 0.175D-01-0.761D-01 0.255D+00 Coeff: -0.724D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=2.68D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.69D-09 MaxDP=2.68D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392177110084E-01 A.U. after 15 cycles Convg = 0.4690D-08 -V/T = 1.0008 KE=-4.958736834818D+01 PE=-1.690008828324D+02 EE= 9.888198358998D+01 Leave Link 502 at Fri May 8 17:09:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.43823 -1.15729 -1.15642 -0.85499 -0.84997 Alpha occ. eigenvalues -- -0.66038 -0.60183 -0.56592 -0.52421 -0.52291 Alpha occ. eigenvalues -- -0.49115 -0.44153 -0.43818 -0.35574 -0.35340 Alpha virt. eigenvalues -- 0.01745 0.01972 0.10670 0.15047 0.15178 Alpha virt. eigenvalues -- 0.15353 0.16035 0.17005 0.17010 0.18994 Alpha virt. eigenvalues -- 0.19054 0.20588 0.20733 0.20883 0.22537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869837 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869834 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129464 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129239 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129241 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872045 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129464 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871947 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.127467 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871947 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872047 Mulliken atomic charges: 1 1 H 0.130163 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.130166 29 H 0.000000 30 H 0.000000 31 C -0.127468 32 C -0.129464 33 C -0.129239 34 C -0.129241 35 H 0.127955 36 C -0.129464 37 H 0.128053 38 C -0.127467 39 H 0.128053 40 H 0.127953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.002698 32 C -0.001510 33 C -0.001186 34 C -0.001188 35 H 0.000000 36 C -0.001510 37 H 0.000000 38 C 0.002696 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1091 Y= -0.0822 Z= 0.1375 Tot= 0.1938 N-N= 1.197454853016D+02 E-N=-1.690008828238D+02 KE=-4.958736834818D+01 Leave Link 601 at Fri May 8 17:09:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:09:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:09:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:09:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.29398637D-02-3.23319271D-02 5.40784965D-02 Cartesian Forces: Max 0.027077902 RMS 0.007172535 Leave Link 716 at Fri May 8 17:09:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.039217711008 ONIOM: gridpoint 2 method: high system: model energy: -230.593514731877 ONIOM: gridpoint 3 method: low system: real energy: -0.049879570522 ONIOM: extrapolated energy = -230.682612013407 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.24773622D-02-1.70127376D-02 2.84906122D-02 ONIOM: Dipole moment (Debye): X= 0.0571 Y= -0.0432 Z= 0.0724 Tot= 0.1019 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:09:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.24773622D-02-1.70127376D-02 2.84906122D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001405228 0.000123472 0.001058500 2 1 -0.000002662 -0.000001320 -0.000000164 3 1 -0.000003791 0.000002153 -0.000002534 4 6 0.000010476 -0.000016444 0.000007006 5 1 -0.000001016 -0.000002922 0.000000393 6 1 0.000008459 -0.000006217 -0.000003768 7 6 -0.000001653 -0.000009446 -0.000002610 8 1 0.000000727 0.000005427 0.000005200 9 1 -0.000003107 0.000003636 -0.000000560 10 6 -0.000004426 -0.000002467 -0.000000854 11 1 -0.000006559 0.000007143 -0.000003954 12 1 -0.000000575 -0.000001875 0.000001627 13 6 0.000012331 0.000005822 -0.000012856 14 1 0.000001675 -0.000003369 0.000010174 15 1 -0.000004248 -0.000000066 0.000007775 16 6 -0.000025481 0.000014446 -0.000010592 17 1 0.000008139 -0.000001936 0.000004505 18 1 0.000003513 -0.000002860 0.000003992 19 6 0.000014501 -0.000015561 -0.000003228 20 1 -0.000004273 -0.000001989 -0.000001895 21 1 0.000002954 0.000005545 0.000011544 22 6 -0.000007436 0.000002963 0.000010829 23 1 0.000009835 0.000000564 -0.000000209 24 1 0.000006206 -0.000011586 -0.000004582 25 6 -0.000004681 -0.000009160 -0.000012297 26 1 -0.000004555 0.000004768 0.000009891 27 1 0.000006025 0.000010798 -0.000000882 28 6 0.000269132 -0.001397177 0.001086789 29 1 -0.000005848 0.000008339 -0.000003284 30 1 0.000002024 -0.000002805 -0.000002418 31 6 0.024350994 0.029090221 0.001173535 32 6 -0.007274247 0.030477591 0.020777346 33 6 0.029154169 0.001655112 -0.023733376 34 6 -0.030410747 -0.000723554 0.022142329 35 1 0.000107531 -0.000719894 -0.000765071 36 6 0.004724164 -0.028542381 -0.024013812 37 1 -0.000895042 0.000086218 0.000539016 38 6 -0.021848392 -0.030952875 0.001981382 39 1 0.000721083 0.000044463 -0.000758718 40 1 -0.000310426 0.000877225 0.000505829 ------------------------------------------------------------------- Cartesian Forces: Max 0.030952875 RMS 0.008440697 Leave Link 716 at Fri May 8 17:09:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036731053 RMS 0.005824911 Search for a local minimum. Step number 1 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58249D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00518 0.00525 0.00541 0.00566 0.00663 Eigenvalues --- 0.00869 0.01089 0.01105 0.01763 0.01876 Eigenvalues --- 0.01922 0.01956 0.02092 0.02093 0.02115 Eigenvalues --- 0.02121 0.02163 0.02818 0.03446 0.03518 Eigenvalues --- 0.03638 0.03702 0.03732 0.03890 0.04528 Eigenvalues --- 0.04745 0.04813 0.04857 0.04906 0.04965 Eigenvalues --- 0.04976 0.04987 0.05156 0.05380 0.06277 Eigenvalues --- 0.06453 0.06787 0.07109 0.08230 0.08232 Eigenvalues --- 0.08284 0.08284 0.08436 0.08458 0.08459 Eigenvalues --- 0.08577 0.08584 0.09437 0.09522 0.09569 Eigenvalues --- 0.12120 0.12159 0.12201 0.12252 0.12316 Eigenvalues --- 0.12484 0.12837 0.13711 0.15010 0.15976 Eigenvalues --- 0.15977 0.15989 0.15992 0.20048 0.21905 Eigenvalues --- 0.21924 0.21931 0.21961 0.21977 0.22916 Eigenvalues --- 0.23794 0.23974 0.24095 0.29716 0.29867 Eigenvalues --- 0.29975 0.30348 0.30401 0.30576 0.30639 Eigenvalues --- 0.30664 0.30764 0.31090 0.31091 0.31095 Eigenvalues --- 0.31095 0.31163 0.31164 0.31311 0.31313 Eigenvalues --- 0.31323 0.31324 0.31343 0.31345 0.31374 Eigenvalues --- 0.31375 0.31383 0.31385 0.31400 0.31402 Eigenvalues --- 0.31416 0.31417 0.34711 0.35291 0.36482 Eigenvalues --- 0.36482 0.36489 0.36489 0.41079 0.41449 Eigenvalues --- 0.44727 0.45033 0.45714 0.463301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.73278105D-02 EMin= 5.17906115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02532820 RMS(Int)= 0.00014161 Iteration 2 RMS(Cart)= 0.00017686 RMS(Int)= 0.00001601 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 0.00001 0.00001 2.12404 R2 2.12542 0.00000 0.00000 0.00001 0.00001 2.12543 R3 2.87789 -0.00032 0.00000 0.00016 0.00016 2.87805 R4 2.78498 -0.00210 0.00000 -0.00184 -0.00181 2.78316 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86953 0.00050 0.00000 -0.00009 -0.00010 2.86943 R8 2.12101 0.00001 0.00000 0.00002 0.00002 2.12103 R9 2.11956 0.00000 0.00000 -0.00001 -0.00001 2.11955 R10 2.86454 0.00113 0.00000 -0.00020 -0.00022 2.86432 R11 2.12532 0.00001 0.00000 0.00002 0.00002 2.12534 R12 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R13 2.86554 0.00062 0.00000 -0.00009 -0.00010 2.86544 R14 2.11925 0.00001 0.00000 0.00002 0.00002 2.11927 R15 2.12003 0.00001 0.00000 0.00002 0.00002 2.12005 R16 2.87074 0.00134 0.00000 -0.00025 -0.00027 2.87047 R17 2.11923 0.00001 0.00000 0.00003 0.00003 2.11926 R18 2.12004 0.00000 0.00000 0.00000 0.00000 2.12004 R19 2.86553 0.00059 0.00000 -0.00017 -0.00018 2.86535 R20 2.12533 0.00000 0.00000 0.00001 0.00001 2.12534 R21 2.11984 0.00001 0.00000 0.00004 0.00004 2.11988 R22 2.86451 0.00114 0.00000 -0.00019 -0.00021 2.86430 R23 2.11953 0.00001 0.00000 0.00003 0.00003 2.11955 R24 2.12099 0.00001 0.00000 0.00003 0.00003 2.12102 R25 2.86951 0.00051 0.00000 -0.00006 -0.00007 2.86944 R26 2.12059 0.00001 0.00000 0.00003 0.00003 2.12063 R27 2.12119 0.00001 0.00000 0.00004 0.00004 2.12122 R28 2.87798 -0.00034 0.00000 0.00009 0.00010 2.87808 R29 2.12539 0.00001 0.00000 0.00003 0.00003 2.12542 R30 2.12401 0.00000 0.00000 0.00001 0.00001 2.12402 R31 2.78502 -0.00212 0.00000 -0.00189 -0.00187 2.78315 R32 2.65135 0.03591 0.00000 0.07753 0.07754 2.72889 R33 2.65045 0.03608 0.00000 0.07753 0.07753 2.72798 R34 2.63497 0.03673 0.00000 0.07752 0.07754 2.71250 R35 2.03323 -0.00104 0.00000 -0.00273 -0.00273 2.03050 R36 2.63497 0.03672 0.00000 0.07751 0.07752 2.71249 R37 2.03335 -0.00104 0.00000 -0.00272 -0.00272 2.03064 R38 2.65047 0.03607 0.00000 0.07750 0.07751 2.72798 R39 2.03335 -0.00104 0.00000 -0.00272 -0.00272 2.03064 R40 2.65132 0.03592 0.00000 0.07756 0.07757 2.72889 R41 2.03324 -0.00104 0.00000 -0.00273 -0.00273 2.03051 A1 1.86712 -0.00031 0.00000 -0.00044 -0.00044 1.86668 A2 1.89918 0.00085 0.00000 -0.00069 -0.00071 1.89847 A3 1.92190 0.00040 0.00000 -0.00006 -0.00008 1.92182 A4 1.89128 0.00051 0.00000 -0.00130 -0.00131 1.88997 A5 1.91284 0.00103 0.00000 -0.00199 -0.00201 1.91083 A6 1.96852 -0.00238 0.00000 0.00424 0.00429 1.97281 A7 1.90265 0.00012 0.00000 0.00075 0.00075 1.90340 A8 1.88027 -0.00022 0.00000 -0.00191 -0.00190 1.87837 A9 1.98818 0.00018 0.00000 0.00244 0.00244 1.99062 A10 1.87055 0.00002 0.00000 -0.00029 -0.00029 1.87026 A11 1.91379 -0.00038 0.00000 0.00077 0.00078 1.91457 A12 1.90459 0.00027 0.00000 -0.00198 -0.00198 1.90261 A13 1.91092 0.00004 0.00000 0.00086 0.00085 1.91177 A14 1.91027 -0.00039 0.00000 -0.00169 -0.00168 1.90859 A15 1.95361 0.00059 0.00000 0.00177 0.00176 1.95537 A16 1.87090 0.00009 0.00000 -0.00018 -0.00018 1.87072 A17 1.91203 -0.00002 0.00000 0.00085 0.00085 1.91287 A18 1.90425 -0.00033 0.00000 -0.00171 -0.00170 1.90255 A19 1.89580 0.00044 0.00000 0.00154 0.00153 1.89733 A20 1.91031 -0.00041 0.00000 -0.00083 -0.00083 1.90948 A21 1.97069 -0.00005 0.00000 -0.00153 -0.00154 1.96915 A22 1.86544 -0.00001 0.00000 0.00017 0.00017 1.86561 A23 1.90957 0.00022 0.00000 0.00161 0.00161 1.91118 A24 1.90905 -0.00018 0.00000 -0.00084 -0.00084 1.90821 A25 1.90887 -0.00122 0.00000 -0.00104 -0.00101 1.90785 A26 1.92338 -0.00082 0.00000 0.00015 0.00016 1.92354 A27 1.94738 0.00346 0.00000 0.00193 0.00187 1.94925 A28 1.86698 0.00054 0.00000 -0.00022 -0.00023 1.86674 A29 1.90843 -0.00147 0.00000 -0.00142 -0.00140 1.90703 A30 1.90701 -0.00062 0.00000 0.00049 0.00050 1.90751 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0.00555 0.97344 D82 0.94526 -0.00026 0.00000 0.00163 0.00163 0.94689 D83 2.96962 0.00011 0.00000 0.00003 0.00003 2.96964 D84 -1.17555 -0.00039 0.00000 0.00226 0.00227 -1.17329 D85 -1.07909 -0.00023 0.00000 0.00263 0.00263 -1.07645 D86 0.94528 0.00014 0.00000 0.00103 0.00103 0.94630 D87 3.08329 -0.00035 0.00000 0.00326 0.00327 3.08656 D88 1.13625 -0.00055 0.00000 -0.00156 -0.00155 1.13470 D89 -1.94463 0.00020 0.00000 0.00043 0.00043 -1.94421 D90 -0.97228 -0.00034 0.00000 -0.00133 -0.00133 -0.97361 D91 2.23002 0.00041 0.00000 0.00065 0.00065 2.23067 D92 -3.02174 -0.00082 0.00000 0.00045 0.00046 -3.02127 D93 0.18056 -0.00006 0.00000 0.00243 0.00244 0.18300 D94 -3.00863 0.00230 0.00000 0.02410 0.02408 -2.98456 D95 0.08031 0.00105 0.00000 0.01031 0.01030 0.09061 D96 0.07304 0.00151 0.00000 0.02219 0.02217 0.09521 D97 -3.12121 0.00027 0.00000 0.00840 0.00840 -3.11281 D98 3.02040 -0.00203 0.00000 -0.02030 -0.02028 3.00012 D99 -0.08108 -0.00109 0.00000 -0.01089 -0.01088 -0.09196 D100 -0.06123 -0.00125 0.00000 -0.01839 -0.01838 -0.07961 D101 3.12047 -0.00031 0.00000 -0.00898 -0.00898 3.11149 D102 -0.01182 -0.00027 0.00000 -0.00382 -0.00381 -0.01564 D103 3.08997 -0.00120 0.00000 -0.01329 -0.01328 3.07669 D104 -3.10074 0.00098 0.00000 0.00998 0.00997 -3.09077 D105 0.00106 0.00004 0.00000 0.00050 0.00050 0.00156 D106 -0.01182 -0.00027 0.00000 -0.00379 -0.00379 -0.01561 D107 -3.10066 0.00097 0.00000 0.00981 0.00980 -3.09086 D108 3.08979 -0.00120 0.00000 -0.01318 -0.01317 3.07663 D109 0.00095 0.00004 0.00000 0.00043 0.00043 0.00137 D110 3.02070 -0.00202 0.00000 -0.02021 -0.02019 3.00051 D111 -0.06122 -0.00125 0.00000 -0.01837 -0.01836 -0.07958 D112 -0.08096 -0.00108 0.00000 -0.01071 -0.01070 -0.09166 D113 3.12030 -0.00031 0.00000 -0.00886 -0.00886 3.11143 D114 -3.00893 0.00229 0.00000 0.02401 0.02399 -2.98494 D115 0.07303 0.00151 0.00000 0.02216 0.02215 0.09518 D116 0.07994 0.00105 0.00000 0.01041 0.01040 0.09034 D117 -3.12128 0.00027 0.00000 0.00856 0.00856 -3.11272 Item Value Threshold Converged? Maximum Force 0.036731 0.000450 NO RMS Force 0.005825 0.000300 NO Maximum Displacement 0.092798 0.001800 NO RMS Displacement 0.025262 0.001200 NO Predicted change in Energy=-9.025055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:09:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.220160 5.962935 0.375315 2 1 0 5.334228 6.145991 1.042380 3 1 0 5.816922 5.650734 -0.627153 4 6 0 7.032053 4.807094 0.944868 5 1 0 7.809043 4.500757 0.195367 6 1 0 6.336815 3.935634 1.076129 7 6 0 7.697012 5.114090 2.274996 8 1 0 7.136334 5.936322 2.793995 9 1 0 7.643641 4.208764 2.934966 10 6 0 9.148455 5.516672 2.105627 11 1 0 9.209291 6.329619 1.330818 12 1 0 9.733304 4.644952 1.710058 13 6 0 9.779350 5.999925 3.397011 14 1 0 10.214319 5.124967 3.947418 15 1 0 8.998763 6.451197 4.064586 16 6 0 10.871874 7.023304 3.139303 17 1 0 11.572734 7.044863 4.014524 18 1 0 11.472981 6.707004 2.246428 19 6 0 10.299650 8.410348 2.920757 20 1 0 9.270869 8.325817 2.474246 21 1 0 10.184006 8.924636 3.910987 22 6 0 11.157616 9.263070 2.007423 23 1 0 12.135903 9.471628 2.514856 24 1 0 11.386370 8.694816 1.066927 25 6 0 10.483163 10.577160 1.655364 26 1 0 9.746850 10.850929 2.456738 27 1 0 11.257569 11.389213 1.625700 28 6 0 9.772041 10.568699 0.308588 29 1 0 9.267742 11.564365 0.169550 30 1 0 10.540800 10.474089 -0.505902 31 6 0 8.774197 9.491892 0.190788 32 6 0 7.602026 9.486581 1.034184 33 6 0 8.992465 8.388078 -0.713584 34 6 0 6.730413 8.346379 1.058371 35 1 0 7.415129 10.315333 1.692045 36 6 0 8.109986 7.256064 -0.703067 37 1 0 9.845287 8.390914 -1.367327 38 6 0 7.005358 7.199899 0.225352 39 1 0 5.895136 8.330337 1.734202 40 1 0 8.307882 6.419026 -1.347079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123994 0.000000 3 H 1.124728 1.807101 0.000000 4 C 1.523001 2.164432 2.158593 0.000000 5 H 2.166771 3.090135 2.442854 1.122189 0.000000 6 H 2.148185 2.427344 2.472454 1.122510 1.806256 7 C 2.551551 2.857781 3.499313 1.518439 2.171079 8 H 2.586522 2.521846 3.677861 2.169171 3.044052 9 H 3.413976 3.559231 4.254983 2.166225 2.760077 10 C 3.430457 4.009347 4.311052 2.515953 2.544641 11 H 3.159485 3.890119 3.975261 2.684660 2.568010 12 H 3.982562 4.695827 4.670354 2.812217 2.453133 13 C 4.669031 5.032369 5.658328 3.870852 4.047239 14 H 5.423598 5.770358 6.367121 4.386703 4.500319 15 H 4.644325 4.759800 5.725144 4.037779 4.493384 16 C 5.513842 5.986008 6.451565 4.946853 4.940742 17 H 6.562352 6.968542 7.524503 5.920151 5.934965 18 H 5.625551 6.280825 6.431499 5.002555 4.743292 19 C 5.395493 5.771571 6.348070 5.250216 5.377339 20 H 4.392669 4.722185 5.357658 4.442151 4.686289 21 H 6.081506 6.282525 7.098209 5.973844 6.246357 22 C 6.158988 6.675278 6.965125 6.164820 6.097221 23 H 7.203094 7.713030 8.025021 7.090276 6.986508 24 H 5.884829 6.567004 6.569253 5.838609 5.580950 25 C 6.411145 6.820744 7.159145 6.760816 6.797439 26 H 6.376703 6.603642 7.210877 6.795868 7.013813 27 H 7.508890 7.932062 8.222294 7.851293 7.835113 28 C 5.816645 6.308168 6.380043 6.411589 6.378565 29 H 6.380133 6.752269 6.893034 7.159618 7.212698 30 H 6.308326 6.945359 6.752369 6.821354 6.605677 31 C 4.360125 4.873772 4.916198 5.054803 5.083598 32 C 3.841841 4.037638 4.545367 4.714918 5.060129 33 C 3.840923 4.636061 4.193399 4.406486 4.163885 34 C 2.531348 2.606011 3.307863 3.553928 4.086199 35 H 4.701605 4.704852 5.448984 5.571869 6.017018 36 C 2.531113 3.461746 2.800177 3.142464 2.913668 37 H 4.698236 5.585340 4.927897 5.109236 4.660645 38 C 1.472787 2.137974 2.130506 2.498786 2.816412 39 H 2.748965 2.358941 3.572449 3.785350 4.549366 40 H 2.744675 3.824484 2.704338 3.078812 2.511520 6 7 8 9 10 6 H 0.000000 7 C 2.162447 0.000000 8 H 2.755549 1.122401 0.000000 9 H 2.288596 1.121617 1.806015 0.000000 10 C 3.385981 1.515732 2.167622 2.159373 0.000000 11 H 3.747952 2.157770 2.567629 3.085867 1.124683 12 H 3.527200 2.164655 3.096257 2.461169 1.121793 13 C 4.636684 2.525818 2.711679 2.825420 1.516323 14 H 4.969290 3.022242 3.385657 2.910819 2.163722 15 H 4.727039 2.585545 2.312604 2.853227 2.175607 16 C 5.861498 3.804192 3.905768 4.287759 2.511693 17 H 6.761385 4.666377 4.732885 4.964542 3.443311 18 H 5.952335 4.098309 4.438501 4.623758 2.615366 19 C 6.255380 4.249241 4.017890 4.970704 3.219169 20 H 5.462335 3.582166 3.219963 4.450872 2.835870 21 H 6.908505 4.835480 4.412028 5.444770 3.993233 22 C 7.244929 5.409381 5.277940 6.225300 4.252278 23 H 8.145341 6.224903 6.129599 6.932146 4.973328 24 H 6.938869 5.281324 5.353023 6.133698 4.023401 25 C 7.850961 6.163742 5.833963 7.089199 5.252878 26 H 7.832990 6.094767 5.575114 6.983592 5.379187 27 H 8.948278 7.244053 6.934227 8.144538 6.258228 28 C 7.509157 6.158349 5.880740 7.202550 5.398257 29 H 8.222515 6.964634 6.565476 8.024344 6.351158 30 H 7.932699 6.674587 6.562853 7.712808 5.773620 31 C 6.131612 4.966830 4.701208 6.059713 4.428211 32 C 5.693464 4.546132 3.989755 5.609819 4.393132 33 C 5.484506 4.618312 4.664701 5.709458 4.027065 34 C 4.428307 3.586388 2.997588 4.634162 3.866641 35 H 6.499437 5.241395 4.524131 6.235965 5.118849 36 C 4.163523 3.691539 3.862533 4.768522 3.463042 37 H 6.174898 5.349689 5.538957 6.391193 4.561606 38 C 3.438924 3.005000 2.865608 4.086111 3.310823 39 H 4.465597 3.726051 2.897420 4.635350 4.317261 40 H 3.990523 3.898133 4.330591 4.864400 3.666331 11 12 13 14 15 11 H 0.000000 12 H 1.804582 0.000000 13 C 2.168599 2.164228 0.000000 14 H 3.050879 2.338283 1.121471 0.000000 15 H 2.744557 3.057102 1.121881 1.802829 0.000000 16 C 2.552646 2.999273 1.518989 2.165436 2.166102 17 H 3.646878 3.801795 2.165513 2.352828 2.642021 18 H 2.470841 2.750677 2.166146 2.642052 3.081054 19 C 2.836587 3.995591 2.511507 3.443116 2.615134 20 H 2.301310 3.787690 2.553394 3.647708 2.473342 21 H 3.787012 4.833520 2.996974 3.799965 2.747052 22 C 3.585931 4.841911 3.805087 4.666614 4.098682 23 H 4.454125 5.451328 4.287687 4.963686 4.622371 24 H 3.225441 4.421271 3.908227 4.734422 4.440771 25 C 4.446312 5.979664 4.947704 5.920490 5.003136 26 H 4.690300 6.250750 4.941398 5.935259 4.743675 27 H 5.466433 6.914879 5.862345 6.761621 5.952677 28 C 4.396753 6.087396 5.514717 6.562843 5.626660 29 H 5.362324 7.104096 6.453002 7.525566 6.433361 30 H 4.724732 6.288193 5.985873 6.967909 6.280995 31 C 3.389535 5.169226 4.846033 5.937698 4.929763 32 C 3.554955 5.332966 4.741357 5.859581 4.510850 33 C 2.909269 4.520384 4.818657 5.819429 5.155818 34 C 3.207239 4.810677 4.502344 5.555330 4.215976 35 H 4.385821 6.125968 5.207610 6.313642 4.802958 36 C 2.490674 3.908483 4.601663 5.531438 4.916122 37 H 3.454477 4.849234 5.331050 6.248928 5.829647 38 C 2.614720 4.021666 4.381140 5.334468 4.390209 39 H 3.892199 5.321107 4.825232 5.816189 4.312117 40 H 2.826953 3.811201 4.984702 5.774148 5.455682 16 17 18 19 20 16 C 0.000000 17 H 1.121464 0.000000 18 H 1.121875 1.802849 0.000000 19 C 1.516276 2.163705 2.175502 0.000000 20 H 2.168423 3.051538 2.742582 1.124681 0.000000 21 H 2.164191 2.339409 3.057795 1.121793 1.804612 22 C 2.525738 3.020136 2.586513 1.515724 2.157819 23 H 2.825242 2.907809 2.855637 2.159374 3.085928 24 H 2.711716 3.383106 2.313032 2.167618 2.567499 25 C 3.870797 4.385194 4.038219 2.515944 2.684916 26 H 4.047505 4.499633 4.493983 2.545062 2.569642 27 H 4.636908 4.967815 4.728085 3.386505 3.748520 28 C 4.668234 5.421612 4.643394 3.429326 3.157811 29 H 5.658083 6.365745 5.724548 4.310661 3.974899 30 H 5.030412 5.767038 4.757648 4.007390 3.887040 31 C 4.380402 5.332984 4.389157 3.308999 2.611627 32 C 4.603387 5.532716 4.917304 3.463324 2.491223 33 C 4.498836 5.551308 4.211964 3.862339 3.200570 34 C 4.820011 5.820727 5.156645 4.026417 2.908444 35 H 4.988096 5.777160 5.458347 3.668674 2.830864 36 C 4.737722 5.855843 4.506742 4.388520 3.547865 37 H 4.820161 5.810357 4.306293 4.312133 3.884827 38 C 4.844816 5.936564 4.928220 4.425241 3.384931 39 H 5.333907 6.251994 5.831804 4.562242 3.455902 40 H 5.202579 6.308544 4.797299 5.113407 4.377867 21 22 23 24 25 21 H 0.000000 22 C 2.164719 0.000000 23 H 2.461358 1.121619 0.000000 24 H 3.096316 1.122396 1.806027 0.000000 25 C 2.812146 1.518442 2.166213 2.169162 0.000000 26 H 2.452866 2.171047 2.759244 3.044409 1.122188 27 H 3.528344 2.162449 2.288930 2.754740 1.122503 28 C 3.981197 2.551573 3.414531 2.587001 1.523013 29 H 4.669695 3.499337 4.255156 3.678067 2.158579 30 H 4.694359 2.857242 3.560092 2.520832 2.164489 31 C 4.018609 3.005529 4.086902 2.868170 2.498670 32 C 3.906200 3.693152 4.769555 3.866422 3.142638 33 C 4.805655 3.585717 4.634448 2.999181 3.553333 34 C 4.516537 4.619648 5.710242 4.668985 4.406350 35 H 3.811092 3.900376 4.865652 4.334467 3.079405 36 C 5.326836 4.545644 5.609970 3.992190 4.714218 37 H 5.316031 3.724487 4.635322 2.897048 3.784603 38 C 5.163567 4.967262 6.060121 4.704922 5.054301 39 H 4.846234 5.351479 6.392115 5.543622 5.109248 40 H 6.119247 5.240444 6.235917 4.525896 5.571050 26 27 28 29 30 26 H 0.000000 27 H 1.806279 0.000000 28 C 2.166757 2.148213 0.000000 29 H 2.443309 2.471934 1.124722 0.000000 30 H 3.090242 2.427948 1.123982 1.807101 0.000000 31 C 2.815592 3.438885 1.472780 2.130535 2.137984 32 C 2.912966 4.163278 2.531093 2.799890 3.461709 33 C 4.084810 4.428290 2.531340 3.308247 2.606131 34 C 4.162583 5.484145 3.840883 4.193266 4.636071 35 H 2.511681 3.990233 2.744664 2.703746 3.824395 36 C 5.058335 5.693273 3.841800 4.545692 4.037750 37 H 4.548059 4.465708 2.748964 3.573002 2.359113 38 C 5.081819 6.131282 4.360077 4.916305 4.873849 39 H 4.659521 6.174477 4.698194 4.927630 5.585332 40 H 6.015099 6.499294 4.701572 5.449404 4.705002 31 32 33 34 35 31 C 0.000000 32 C 1.444066 0.000000 33 C 1.443585 2.488920 0.000000 34 C 2.498390 1.435395 2.873751 0.000000 35 H 2.186067 1.074496 3.462564 2.178798 0.000000 36 C 2.497816 2.872503 1.435387 2.488910 3.946963 37 H 2.187947 3.464096 1.074566 3.948219 4.355320 38 C 2.895379 2.497826 2.498393 1.443582 3.467712 39 H 3.467034 2.177246 3.948219 1.074566 2.500473 40 H 3.467708 3.946966 2.178792 3.462555 5.021404 36 37 38 39 40 36 C 0.000000 37 H 2.177245 0.000000 38 C 1.444064 3.467036 0.000000 39 H 3.464088 5.022633 2.187946 0.000000 40 H 1.074498 2.500473 2.186063 4.355312 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6950079 0.4689522 0.3261189 Leave Link 202 at Fri May 8 17:09:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:09:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 552.782208689 ECS= 6.408210802 EG= 0.711748188 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 559.902167679 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.3420191871 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:09:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Fri May 8 17:09:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:09:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:09:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.332527387764685E-01 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.332527387764685E-01 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 8.65D-04 BMatP= 8.65D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.04D-04 MaxDP=6.47D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.355684560263398E-01 Delta-E= -0.002315717250 Rises=F Damp=F DIIS: error= 6.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.355684560263398E-01 IErMin= 2 ErrMin= 6.51D-04 ErrMax= 6.51D-04 EMaxC= 1.00D-01 BMatC= 7.86D-05 BMatP= 8.65D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03 Coeff-Com: -0.375D+00 0.137D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.372D+00 0.137D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.68D-03 DE=-2.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.358658090591462E-01 Delta-E= -0.000297353033 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.358658090591462E-01 IErMin= 3 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 7.86D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.137D+00-0.583D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.137D+00-0.583D+00 0.145D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=6.64D-04 DE=-2.97D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.358772891686385E-01 Delta-E= -0.000011480109 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.358772891686385E-01 IErMin= 4 ErrMin= 2.88D-05 ErrMax= 2.88D-05 EMaxC= 1.00D-01 BMatC= 6.92D-08 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-01 0.267D+00-0.744D+00 0.154D+01 Coeff: -0.615D-01 0.267D+00-0.744D+00 0.154D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.95D-04 DE=-1.15D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.358777446735985E-01 Delta-E= -0.000000455505 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.358777446735985E-01 IErMin= 5 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 6.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.804D-01 0.228D+00-0.584D+00 0.142D+01 Coeff: 0.185D-01-0.804D-01 0.228D+00-0.584D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=4.24D-05 DE=-4.56D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.358777629156748E-01 Delta-E= -0.000000018242 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.358777629156748E-01 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-02 0.196D-01-0.550D-01 0.150D+00-0.493D+00 0.138D+01 Coeff: -0.456D-02 0.196D-01-0.550D-01 0.150D+00-0.493D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=6.94D-06 DE=-1.82D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.358777637096637E-01 Delta-E= -0.000000000794 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.358777637096637E-01 IErMin= 7 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 6.03D-12 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.450D-02 0.124D-01-0.331D-01 0.112D+00-0.453D+00 Coeff-Com: 0.137D+01 Coeff: 0.106D-02-0.450D-02 0.124D-01-0.331D-01 0.112D+00-0.453D+00 Coeff: 0.137D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.34D-06 DE=-7.94D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.358777637489993E-01 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 4.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.358777637489993E-01 IErMin= 8 ErrMin= 4.83D-08 ErrMax= 4.83D-08 EMaxC= 1.00D-01 BMatC= 3.42D-13 BMatP= 6.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03 0.125D-02-0.339D-02 0.892D-02-0.306D-01 0.136D+00 Coeff-Com: -0.535D+00 0.142D+01 Coeff: -0.296D-03 0.125D-02-0.339D-02 0.892D-02-0.306D-01 0.136D+00 Coeff: -0.535D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=5.17D-07 DE=-3.93D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.358777637510457E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.358777637510457E-01 IErMin= 9 ErrMin= 2.34D-08 ErrMax= 2.34D-08 EMaxC= 1.00D-01 BMatC= 5.77D-14 BMatP= 3.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.456D-03 0.122D-02-0.321D-02 0.114D-01-0.526D-01 Coeff-Com: 0.231D+00-0.890D+00 0.170D+01 Coeff: 0.110D-03-0.456D-03 0.122D-02-0.321D-02 0.114D-01-0.526D-01 Coeff: 0.231D+00-0.890D+00 0.170D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=3.20D-07 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.358777637521825E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.358777637521825E-01 IErMin=10 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 5.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-05 0.319D-04-0.779D-04 0.205D-03-0.921D-03 0.523D-02 Coeff-Com: -0.286D-01 0.179D+00-0.763D+00 0.161D+01 Coeff: -0.814D-05 0.319D-04-0.779D-04 0.205D-03-0.921D-03 0.523D-02 Coeff: -0.286D-01 0.179D+00-0.763D+00 0.161D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.53D-07 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.358777637533194E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.98D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.358777637533194E-01 IErMin=11 ErrMin= 4.98D-09 ErrMax= 4.98D-09 EMaxC= 1.00D-01 BMatC= 2.88D-15 BMatP= 1.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-05 0.693D-05-0.223D-04 0.650D-04-0.262D-03 0.740D-03 Coeff-Com: -0.138D-02 0.120D-01 0.459D-01-0.625D+00 0.157D+01 Coeff: -0.153D-05 0.693D-05-0.223D-04 0.650D-04-0.262D-03 0.740D-03 Coeff: -0.138D-02 0.120D-01 0.459D-01-0.625D+00 0.157D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=7.47D-08 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.41D-09 MaxDP=7.47D-08 DE=-1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.358777637533E-01 A.U. after 12 cycles Convg = 0.5412D-08 -V/T = 0.9997 KE=-1.434778978390D+02 PE=-1.092114667430D+03 EE= 5.882146683180D+02 Leave Link 502 at Fri May 8 17:09:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:09:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:09:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:09:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.56592841D-02-2.69178162D-02 4.50307328D-02 Cartesian Forces: Max 0.056182420 RMS 0.015447996 Leave Link 716 at Fri May 8 17:09:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:09:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.3298740583 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:09:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.180D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:09:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:09:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.046544437289 Leave Link 401 at Fri May 8 17:09:59 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:10:02 2009, MaxMem= 157286400 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000050 CU -0.001580 UV -0.000473 TOTAL -230.598959 ITN= 1 MaxIt= 64 E= -230.5968560454 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991067321 DE=-2.25D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5993170490 DE=-2.10D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5993461861 DE=-2.91D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5993505744 DE=-4.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5993513678 DE=-7.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5993515932 DE=-2.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5993516707 DE=-7.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5993516994 DE=-2.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5993517105 DE=-1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5993517149 DE=-4.41D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7601523593 ( 135) 0.9254570 ( 100) 0.1248982 ( 101)-0.1045704 ( 98)-0.1015398 ( 29)-0.0964947 ( 62)-0.0955599 ( 162)-0.0934783 ( 61)-0.0922629 ( 139)-0.0919726 ( 136)-0.0918094 ( 113)-0.0904652 ( 116)-0.0896476 ( 74)-0.0849180 ( 147) 0.0841134 ( 103) 0.0820661 ( 110)-0.0431774 ( 175)-0.0430374 ( 158)-0.0425093 ( 60) 0.0398556 ( 40)-0.0365864 ( 3)-0.0365538 ( 78) 0.0244702 ( 71) 0.0241790 ( 41)-0.0229841 ( 114) 0.0226727 ( 105) 0.0219797 ( 107) 0.0211900 ( 143) 0.0206865 ( 66) 0.0198287 ( 150)-0.0177204 ( 26) 0.0127615 ( 81) 0.0122303 ( 152) 0.0121698 ( 33) 0.0108011 ( 27)-0.0107394 ( 111) 0.0106933 ( 32) 0.0106510 ( 112) 0.0106474 ( 24)-0.0105309 ( 133) 0.0102231 ( 171) 0.0102221 ( 69) 0.0100517 ( 67) 0.0099250 ( 94) 0.0099139 ( 68)-0.0097543 ( 59)-0.0091040 ( 11) 0.0091039 ( 1) 0.0090012 ( 146) 0.0089854 ( 14) 0.0086213 ( ( 2) EIGENVALUE -230.5993517167 ( 82) 0.4522358 ( 151) 0.4455578 ( 120)-0.4243279 ( 118)-0.4182533 ( 75) 0.1808350 ( 140)-0.1653952 ( 73) 0.1494473 ( 12)-0.1492100 ( 137) 0.1359673 ( 173) 0.1329720 ( 163)-0.1177079 ( 72)-0.1040885 ( 134)-0.0976682 ( 102)-0.0958130 ( 161) 0.0935337 ( 160) 0.0694941 ( 166)-0.0648762 ( 167) 0.0646449 ( 148) 0.0609425 ( 174) 0.0606164 ( 10) 0.0560239 ( 7)-0.0548128 ( 88) 0.0545634 ( 2) 0.0526072 ( 25) 0.0514099 ( 109)-0.0339390 ( 85)-0.0315029 ( 19) 0.0311112 ( 86)-0.0310901 ( 83)-0.0307732 ( 156) 0.0307502 ( 36) 0.0291741 ( 164) 0.0275420 ( 104)-0.0274961 ( 43) 0.0249145 ( 35)-0.0214095 ( 4)-0.0204755 ( 37)-0.0202378 ( 115)-0.0195979 ( 106) 0.0195679 ( 17) 0.0176707 ( 58) 0.0162123 ( 132)-0.0155929 ( 38) 0.0146418 ( 18)-0.0144731 ( 77) 0.0142872 ( 53) 0.0122371 ( 131)-0.0121586 ( 13)-0.0103868 ( 50)-0.0099215 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.130947D+00 2 0.172154D-08 0.184015D+01 3 -0.608060D-08 -0.310932D-06 0.587419D+00 4 -0.350842D-06 0.378872D-09 0.624270D-08 0.143506D+01 5 -0.244195D-07 0.151543D-06 0.245399D-06 0.177026D-08 0.572226D+00 6 0.284588D-06 -0.118164D-07 0.761658D-08 -0.808955D-02 0.917653D-09 6 6 0.143420D+01 MCSCF converged. Leave Link 510 at Fri May 8 17:10:24 2009, MaxMem= 157286400 cpu: 22.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:10:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 415429 TIMES. Leave Link 702 at Fri May 8 17:10:27 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 859285 KCalc= 0 KAssym= 616649 1 0 174648 410310 46254 765 2 0 71184 265540 46772 1020 3 0 3000 18530 4879 135 4 0 98856 175234 30100 780 5 0 24048 59204 13232 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:10:35 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.91068845D-02-3.69877136D-02 6.18344794D-02 Cartesian Forces: Max 0.013358440 RMS 0.002544042 Leave Link 716 at Fri May 8 17:10:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:10:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.470501716 ECS= 2.154389184 EG= 0.210927596 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.835818496 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 118.1202403307 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:10:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:10:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:10:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:10:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.571420192507333E-01 DIIS: error= 2.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.571420192507333E-01 IErMin= 1 ErrMin= 2.28D-03 ErrMax= 2.28D-03 EMaxC= 1.00D-01 BMatC= 6.90D-04 BMatP= 6.90D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-03 MaxDP=6.49D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.553775728724304E-01 Delta-E= -0.001764446378 Rises=F Damp=F DIIS: error= 5.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.553775728724304E-01 IErMin= 2 ErrMin= 5.91D-04 ErrMax= 5.91D-04 EMaxC= 1.00D-01 BMatC= 5.68D-05 BMatP= 6.90D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.91D-03 Coeff-Com: -0.357D+00 0.136D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.355D+00 0.135D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=5.83D-04 MaxDP=2.52D-03 DE=-1.76D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.551757745346606E-01 Delta-E= -0.000201798338 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.551757745346606E-01 IErMin= 3 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 5.68D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.147D+00-0.624D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.147D+00-0.623D+00 0.148D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=7.42D-04 DE=-2.02D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.551669318000876E-01 Delta-E= -0.000008842735 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.551669318000876E-01 IErMin= 4 ErrMin= 3.78D-05 ErrMax= 3.78D-05 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-01 0.382D+00-0.101D+01 0.172D+01 Coeff: -0.886D-01 0.382D+00-0.101D+01 0.172D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=2.44D-04 DE=-8.84D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.551663920510066E-01 Delta-E= -0.000000539749 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.551663920510066E-01 IErMin= 5 ErrMin= 3.19D-06 ErrMax= 3.19D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 7.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-01-0.912D-01 0.244D+00-0.485D+00 0.131D+01 Coeff: 0.213D-01-0.912D-01 0.244D+00-0.485D+00 0.131D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=2.32D-05 DE=-5.40D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.551663855370776E-01 Delta-E= -0.000000006514 Rises=F Damp=F DIIS: error= 7.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.551663855370776E-01 IErMin= 6 ErrMin= 7.69D-07 ErrMax= 7.69D-07 EMaxC= 1.00D-01 BMatC= 4.63D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-02 0.305D-01-0.814D-01 0.168D+00-0.552D+00 0.144D+01 Coeff: -0.716D-02 0.305D-01-0.814D-01 0.168D+00-0.552D+00 0.144D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=8.86D-07 MaxDP=3.82D-06 DE=-6.51D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.551663852376407E-01 Delta-E= -0.000000000299 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.551663852376407E-01 IErMin= 7 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 4.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-02-0.121D-01 0.321D-01-0.672D-01 0.239D+00-0.792D+00 Coeff-Com: 0.160D+01 Coeff: 0.286D-02-0.121D-01 0.321D-01-0.672D-01 0.239D+00-0.792D+00 Coeff: 0.160D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=1.68D-06 DE=-2.99D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.551663852082527E-01 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 5.10D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.551663852082527E-01 IErMin= 8 ErrMin= 5.10D-08 ErrMax= 5.10D-08 EMaxC= 1.00D-01 BMatC= 2.49D-13 BMatP= 3.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-03 0.329D-02-0.860D-02 0.182D-01-0.692D-01 0.254D+00 Coeff-Com: -0.683D+00 0.149D+01 Coeff: -0.784D-03 0.329D-02-0.860D-02 0.182D-01-0.692D-01 0.254D+00 Coeff: -0.683D+00 0.149D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=5.62D-07 DE=-2.94D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.551663852055526E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.551663852055526E-01 IErMin= 9 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 4.77D-14 BMatP= 2.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.909D-03 0.231D-02-0.501D-02 0.218D-01-0.903D-01 Coeff-Com: 0.294D+00-0.983D+00 0.176D+01 Coeff: 0.222D-03-0.909D-03 0.231D-02-0.501D-02 0.218D-01-0.903D-01 Coeff: 0.294D+00-0.983D+00 0.176D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=2.88D-07 DE=-2.70D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.551663852048137E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.551663852048137E-01 IErMin=10 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 9.88D-15 BMatP= 4.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-04-0.206D-03 0.594D-03-0.115D-02 0.223D-02-0.618D-03 Coeff-Com: -0.296D-01 0.288D+00-0.119D+01 0.193D+01 Coeff: 0.454D-04-0.206D-03 0.594D-03-0.115D-02 0.223D-02-0.618D-03 Coeff: -0.296D-01 0.288D+00-0.119D+01 0.193D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=1.93D-07 DE=-7.39D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.551663852044584E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.53D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.551663852044584E-01 IErMin=11 ErrMin= 2.53D-09 ErrMax= 2.53D-09 EMaxC= 1.00D-01 BMatC= 5.85D-16 BMatP= 9.88D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.736D-04-0.202D-03 0.405D-03-0.112D-02 0.301D-02 Coeff-Com: -0.473D-02-0.259D-01 0.260D+00-0.667D+00 0.144D+01 Coeff: -0.169D-04 0.736D-04-0.202D-03 0.405D-03-0.112D-02 0.301D-02 Coeff: -0.473D-02-0.259D-01 0.260D+00-0.667D+00 0.144D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=3.41D-08 DE=-3.55D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.61D-09 MaxDP=3.41D-08 DE=-3.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.551663852045E-01 A.U. after 12 cycles Convg = 0.6614D-08 -V/T = 1.0011 KE=-4.944306797142D+01 PE=-1.661940421348D+02 EE= 9.757203616078D+01 Leave Link 502 at Fri May 8 17:10:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:10:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:10:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:10:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.15048603D-02-3.87935484D-02 6.48553108D-02 Cartesian Forces: Max 0.069334571 RMS 0.017354739 Leave Link 716 at Fri May 8 17:10:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.055166385204 ONIOM: gridpoint 2 method: high system: model energy: -230.599351716681 ONIOM: gridpoint 3 method: low system: real energy: -0.035877763753 ONIOM: extrapolated energy = -230.690395865639 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.32613083D-02-2.51119814D-02 4.20099014D-02 ONIOM: Dipole moment (Debye): X= 0.0845 Y= -0.0638 Z= 0.1068 Tot= 0.1504 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:10:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.32613083D-02-2.51119814D-02 4.20099014D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002808924 0.002917922 0.000539379 2 1 0.000141712 0.000335835 0.000092444 3 1 -0.000040323 -0.000061961 -0.000172688 4 6 0.000233575 0.000320356 -0.000021478 5 1 0.000029477 0.000177223 0.000035149 6 1 -0.000061863 -0.000129834 -0.000085014 7 6 -0.000133424 0.000084479 -0.000155348 8 1 0.000049333 0.000024101 -0.000127301 9 1 -0.000064615 -0.000045304 0.000146943 10 6 -0.000061535 0.000247500 -0.000243631 11 1 -0.000304991 0.000153067 -0.000110081 12 1 0.000051182 0.000013481 -0.000111099 13 6 0.000045664 0.000116665 -0.000017609 14 1 -0.000025549 -0.000076229 0.000086911 15 1 0.000013919 0.000070968 -0.000055232 16 6 -0.000088111 -0.000093619 -0.000036796 17 1 0.000113947 0.000006804 0.000028980 18 1 -0.000078040 -0.000022274 -0.000032272 19 6 -0.000289962 0.000024798 -0.000201790 20 1 -0.000054322 0.000120300 -0.000332290 21 1 -0.000109821 0.000035319 0.000030217 22 6 -0.000126342 0.000111486 -0.000157375 23 1 0.000161224 -0.000026415 -0.000023848 24 1 -0.000128812 0.000037697 0.000025103 25 6 -0.000255204 -0.000311711 -0.000008219 26 1 -0.000065411 -0.000146469 -0.000080869 27 1 0.000021209 0.000161698 0.000026087 28 6 -0.001985313 -0.003533037 0.000501474 29 1 -0.000096466 0.000163800 0.000002501 30 1 -0.000133491 -0.000336949 -0.000089298 31 6 0.000838628 0.000444759 0.000538161 32 6 0.000467750 -0.000877730 -0.001039418 33 6 -0.000927184 0.000266643 0.001023591 34 6 0.001031763 -0.000341572 -0.000891637 35 1 0.000075865 -0.000434659 -0.000489487 36 6 -0.000590123 0.000956930 0.000894779 37 1 -0.000566975 0.000143479 0.000324755 38 6 -0.000083568 -0.001017482 0.000402791 39 1 0.000397866 -0.000016569 -0.000536895 40 1 -0.000210590 0.000536505 0.000320412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533037 RMS 0.000627294 Leave Link 716 at Fri May 8 17:10:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004049516 RMS 0.000592391 Search for a local minimum. Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59239D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.78D-03 DEPred=-9.03D-03 R= 8.62D-01 SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1409D-01 Trust test= 8.62D-01 RLast= 2.05D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00525 0.00541 0.00565 0.00660 Eigenvalues --- 0.00865 0.01088 0.01102 0.01768 0.01881 Eigenvalues --- 0.01928 0.01957 0.02094 0.02095 0.02116 Eigenvalues --- 0.02122 0.02168 0.02813 0.03457 0.03511 Eigenvalues --- 0.03632 0.03702 0.03730 0.03879 0.04534 Eigenvalues --- 0.04739 0.04809 0.04859 0.04910 0.04962 Eigenvalues --- 0.04977 0.04985 0.05162 0.05373 0.06260 Eigenvalues --- 0.06477 0.06781 0.07097 0.08248 0.08250 Eigenvalues --- 0.08300 0.08300 0.08441 0.08443 0.08475 Eigenvalues --- 0.08601 0.08610 0.09440 0.09558 0.09605 Eigenvalues --- 0.12134 0.12170 0.12210 0.12249 0.12314 Eigenvalues --- 0.12501 0.12853 0.13720 0.14993 0.15962 Eigenvalues --- 0.15963 0.15983 0.15987 0.20036 0.21907 Eigenvalues --- 0.21924 0.21928 0.21965 0.21970 0.22891 Eigenvalues --- 0.23779 0.23982 0.24087 0.29717 0.29869 Eigenvalues --- 0.29962 0.30334 0.30403 0.30576 0.30639 Eigenvalues --- 0.30664 0.30764 0.31089 0.31091 0.31094 Eigenvalues --- 0.31095 0.31163 0.31164 0.31310 0.31313 Eigenvalues --- 0.31322 0.31324 0.31343 0.31345 0.31374 Eigenvalues --- 0.31375 0.31383 0.31385 0.31400 0.31401 Eigenvalues --- 0.31416 0.31417 0.34351 0.35290 0.36448 Eigenvalues --- 0.36482 0.36486 0.36489 0.41284 0.41607 Eigenvalues --- 0.44736 0.45719 0.46021 0.505731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.95134725D-04 EMin= 5.18424485D-03 Quartic linear search produced a step of -0.06638. Iteration 1 RMS(Cart)= 0.01112268 RMS(Int)= 0.00005069 Iteration 2 RMS(Cart)= 0.00007352 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12404 0.00000 0.00000 -0.00001 -0.00001 2.12403 R2 2.12543 0.00019 0.00000 0.00056 0.00056 2.12599 R3 2.87805 -0.00084 -0.00001 -0.00265 -0.00266 2.87539 R4 2.78316 -0.00405 0.00012 -0.01128 -0.01117 2.77200 R5 2.12063 -0.00005 0.00000 -0.00015 -0.00015 2.12048 R6 2.12124 0.00013 0.00000 0.00038 0.00038 2.12162 R7 2.86943 -0.00096 0.00001 -0.00286 -0.00285 2.86658 R8 2.12103 -0.00007 0.00000 -0.00019 -0.00020 2.12083 R9 2.11955 0.00013 0.00000 0.00037 0.00037 2.11992 R10 2.86432 -0.00078 0.00001 -0.00185 -0.00183 2.86248 R11 2.12534 0.00017 0.00000 0.00051 0.00051 2.12585 R12 2.11988 0.00006 0.00000 0.00016 0.00016 2.12005 R13 2.86544 -0.00039 0.00001 -0.00106 -0.00106 2.86438 R14 2.11927 0.00009 0.00000 0.00028 0.00027 2.11955 R15 2.12005 -0.00001 0.00000 -0.00004 -0.00004 2.12001 R16 2.87047 -0.00087 0.00002 -0.00211 -0.00208 2.86839 R17 2.11926 0.00009 0.00000 0.00028 0.00028 2.11954 R18 2.12004 -0.00001 0.00000 -0.00003 -0.00003 2.12001 R19 2.86535 -0.00037 0.00001 -0.00102 -0.00101 2.86434 R20 2.12534 0.00017 0.00000 0.00052 0.00052 2.12586 R21 2.11988 0.00005 0.00000 0.00016 0.00016 2.12004 R22 2.86430 -0.00079 0.00001 -0.00186 -0.00184 2.86246 R23 2.11955 0.00012 0.00000 0.00037 0.00037 2.11992 R24 2.12102 -0.00007 0.00000 -0.00020 -0.00020 2.12082 R25 2.86944 -0.00097 0.00000 -0.00289 -0.00288 2.86656 R26 2.12063 -0.00005 0.00000 -0.00015 -0.00015 2.12048 R27 2.12122 0.00013 0.00000 0.00039 0.00039 2.12161 R28 2.87808 -0.00084 -0.00001 -0.00265 -0.00266 2.87542 R29 2.12542 0.00019 0.00000 0.00057 0.00056 2.12598 R30 2.12402 0.00000 0.00000 0.00001 0.00001 2.12402 R31 2.78315 -0.00404 0.00012 -0.01126 -0.01114 2.77201 R32 2.72889 -0.00243 -0.00515 0.00042 -0.00472 2.72417 R33 2.72798 -0.00253 -0.00515 0.00039 -0.00476 2.72322 R34 2.71250 -0.00223 -0.00515 0.00100 -0.00415 2.70835 R35 2.03050 -0.00065 0.00018 -0.00185 -0.00167 2.02883 R36 2.71249 -0.00223 -0.00515 0.00101 -0.00414 2.70835 R37 2.03064 -0.00065 0.00018 -0.00185 -0.00167 2.02897 R38 2.72798 -0.00253 -0.00515 0.00039 -0.00476 2.72321 R39 2.03064 -0.00065 0.00018 -0.00185 -0.00167 2.02897 R40 2.72889 -0.00244 -0.00515 0.00042 -0.00473 2.72415 R41 2.03051 -0.00065 0.00018 -0.00185 -0.00167 2.02883 A1 1.86668 0.00016 0.00003 0.00115 0.00117 1.86785 A2 1.89847 0.00003 0.00005 0.00217 0.00223 1.90070 A3 1.92182 -0.00031 0.00001 -0.00182 -0.00181 1.92001 A4 1.88997 -0.00026 0.00009 -0.00121 -0.00112 1.88885 A5 1.91083 -0.00032 0.00013 -0.00109 -0.00095 1.90988 A6 1.97281 0.00068 -0.00028 0.00085 0.00054 1.97335 A7 1.90340 -0.00002 -0.00005 -0.00095 -0.00100 1.90240 A8 1.87837 0.00022 0.00013 0.00160 0.00173 1.88010 A9 1.99062 -0.00041 -0.00016 -0.00290 -0.00308 1.98755 A10 1.87026 -0.00004 0.00002 0.00093 0.00094 1.87121 A11 1.91457 0.00025 -0.00005 0.00008 0.00002 1.91459 A12 1.90261 0.00002 0.00013 0.00151 0.00165 1.90426 A13 1.91177 0.00021 -0.00006 -0.00026 -0.00032 1.91146 A14 1.90859 0.00014 0.00011 0.00166 0.00178 1.91037 A15 1.95537 -0.00059 -0.00012 -0.00339 -0.00352 1.95185 A16 1.87072 -0.00009 0.00001 0.00065 0.00066 1.87138 A17 1.91287 0.00005 -0.00006 -0.00069 -0.00075 1.91212 A18 1.90255 0.00031 0.00011 0.00223 0.00235 1.90489 A19 1.89733 -0.00007 -0.00010 -0.00134 -0.00145 1.89588 A20 1.90948 0.00026 0.00005 0.00058 0.00064 1.91012 A21 1.96915 -0.00060 0.00010 -0.00250 -0.00239 1.96677 A22 1.86561 -0.00007 -0.00001 0.00081 0.00080 1.86641 A23 1.91118 0.00037 -0.00011 0.00169 0.00158 1.91276 A24 1.90821 0.00012 0.00006 0.00092 0.00097 1.90918 A25 1.90785 0.00021 0.00007 0.00169 0.00176 1.90961 A26 1.92354 0.00012 -0.00001 -0.00101 -0.00102 1.92253 A27 1.94925 -0.00056 -0.00012 -0.00160 -0.00172 1.94752 A28 1.86674 -0.00008 0.00002 0.00037 0.00038 1.86713 A29 1.90703 0.00021 0.00009 0.00072 0.00082 1.90785 A30 1.90751 0.00013 -0.00003 -0.00008 -0.00012 1.90740 A31 1.90714 0.00021 0.00009 0.00071 0.00080 1.90794 A32 1.90758 0.00013 -0.00003 -0.00011 -0.00014 1.90744 A33 1.94908 -0.00056 -0.00013 -0.00155 -0.00168 1.94739 A34 1.86679 -0.00008 0.00002 0.00035 0.00037 1.86716 A35 1.90789 0.00021 0.00007 0.00169 0.00176 1.90965 A36 1.92346 0.00013 -0.00001 -0.00099 -0.00100 1.92247 A37 1.91100 0.00038 -0.00010 0.00174 0.00163 1.91262 A38 1.90822 0.00012 0.00005 0.00092 0.00097 1.90919 A39 1.96911 -0.00060 0.00011 -0.00250 -0.00239 1.96673 A40 1.86566 -0.00007 -0.00001 0.00080 0.00078 1.86644 A41 1.89741 -0.00007 -0.00010 -0.00135 -0.00145 1.89595 A42 1.90958 0.00026 0.00005 0.00056 0.00061 1.91019 A43 1.90256 0.00031 0.00011 0.00222 0.00234 1.90490 A44 1.91288 0.00005 -0.00006 -0.00068 -0.00074 1.91214 A45 1.95536 -0.00059 -0.00012 -0.00336 -0.00350 1.95187 A46 1.87074 -0.00009 0.00001 0.00064 0.00065 1.87139 A47 1.90857 0.00014 0.00011 0.00164 0.00176 1.91033 A48 1.91176 0.00021 -0.00006 -0.00026 -0.00032 1.91144 A49 1.91452 0.00025 -0.00005 0.00008 0.00003 1.91455 A50 1.90262 0.00002 0.00013 0.00147 0.00161 1.90422 A51 1.99063 -0.00041 -0.00017 -0.00287 -0.00305 1.98758 A52 1.87030 -0.00004 0.00002 0.00093 0.00095 1.87125 A53 1.90337 -0.00002 -0.00005 -0.00092 -0.00097 1.90240 A54 1.87840 0.00022 0.00013 0.00156 0.00170 1.88010 A55 1.88994 -0.00026 0.00009 -0.00122 -0.00112 1.88881 A56 1.89854 0.00002 0.00005 0.00214 0.00220 1.90074 A57 1.97267 0.00069 -0.00029 0.00092 0.00061 1.97327 A58 1.86670 0.00016 0.00003 0.00114 0.00116 1.86786 A59 1.91088 -0.00032 0.00013 -0.00111 -0.00097 1.90991 A60 1.92186 -0.00031 0.00001 -0.00183 -0.00182 1.92004 A61 2.10126 -0.00017 -0.00003 -0.00026 -0.00030 2.10095 A62 2.10217 -0.00025 -0.00003 -0.00134 -0.00138 2.10080 A63 2.07808 0.00044 0.00007 0.00197 0.00204 2.08012 A64 2.10094 -0.00021 0.00002 -0.00149 -0.00148 2.09947 A65 2.08971 0.00008 0.00002 0.00050 0.00052 2.09023 A66 2.09063 0.00014 0.00001 0.00085 0.00087 2.09150 A67 2.10073 -0.00023 0.00001 -0.00111 -0.00111 2.09963 A68 2.09337 0.00002 0.00001 0.00010 0.00011 2.09348 A69 2.08802 0.00021 0.00000 0.00115 0.00115 2.08918 A70 2.10074 -0.00023 0.00001 -0.00112 -0.00111 2.09963 A71 2.08802 0.00021 0.00000 0.00115 0.00116 2.08917 A72 2.09338 0.00002 0.00001 0.00010 0.00011 2.09349 A73 2.10096 -0.00022 0.00002 -0.00150 -0.00148 2.09947 A74 2.09063 0.00014 0.00001 0.00085 0.00087 2.09150 A75 2.08970 0.00008 0.00002 0.00051 0.00052 2.09022 A76 2.10218 -0.00026 -0.00003 -0.00136 -0.00139 2.10079 A77 2.10128 -0.00017 -0.00003 -0.00026 -0.00030 2.10098 A78 2.07807 0.00044 0.00007 0.00198 0.00205 2.08012 D1 2.96826 0.00016 -0.00001 0.01292 0.01291 2.98117 D2 0.94497 0.00010 -0.00008 0.01146 0.01139 0.95635 D3 -1.16811 0.00018 -0.00023 0.01026 0.01003 -1.15808 D4 0.94555 0.00010 -0.00012 0.01105 0.01093 0.95649 D5 -1.07774 0.00004 -0.00018 0.00960 0.00941 -1.06833 D6 3.09236 0.00013 -0.00033 0.00840 0.00806 3.10042 D7 -1.17467 0.00024 -0.00016 0.01273 0.01257 -1.16210 D8 3.08522 0.00018 -0.00023 0.01128 0.01105 3.09627 D9 0.97214 0.00027 -0.00038 0.01008 0.00969 0.98183 D10 0.18193 -0.00002 -0.00017 -0.01015 -0.01032 0.17161 D11 -3.02199 0.00024 -0.00004 -0.00317 -0.00323 -3.02521 D12 2.22952 -0.00020 -0.00005 -0.01048 -0.01052 2.21900 D13 -0.97440 0.00006 0.00008 -0.00350 -0.00343 -0.97782 D14 -1.94526 -0.00030 -0.00004 -0.01222 -0.01225 -1.95751 D15 1.13401 -0.00004 0.00009 -0.00524 -0.00516 1.12885 D16 0.42044 0.00002 0.00022 0.00507 0.00530 0.42574 D17 2.46576 0.00011 0.00027 0.00667 0.00694 2.47270 D18 -1.70612 0.00020 0.00041 0.00840 0.00882 -1.69731 D19 2.56116 -0.00011 0.00000 0.00182 0.00182 2.56299 D20 -1.67671 -0.00002 0.00005 0.00342 0.00347 -1.67323 D21 0.43460 0.00008 0.00019 0.00515 0.00534 0.43994 D22 -1.67912 0.00000 0.00007 0.00386 0.00393 -1.67518 D23 0.36620 0.00009 0.00012 0.00546 0.00558 0.37178 D24 2.47751 0.00018 0.00026 0.00719 0.00745 2.48496 D25 0.88798 0.00004 -0.00024 0.00330 0.00306 0.89103 D26 -1.14348 0.00001 -0.00020 0.00275 0.00256 -1.14092 D27 3.01142 0.00007 -0.00038 0.00285 0.00248 3.01390 D28 -1.23795 0.00013 -0.00005 0.00638 0.00633 -1.23163 D29 3.01377 0.00011 -0.00001 0.00584 0.00583 3.01960 D30 0.88549 0.00017 -0.00019 0.00594 0.00575 0.89124 D31 3.00277 0.00004 -0.00010 0.00471 0.00461 3.00738 D32 0.97131 0.00001 -0.00006 0.00416 0.00411 0.97542 D33 -1.15697 0.00007 -0.00024 0.00427 0.00403 -1.15294 D34 1.54902 0.00009 0.00025 -0.00953 -0.00927 1.53975 D35 -0.49788 -0.00001 0.00020 -0.01039 -0.01019 -0.50807 D36 -2.62170 0.00012 0.00033 -0.00851 -0.00817 -2.62988 D37 -2.61857 -0.00014 0.00012 -0.01172 -0.01160 -2.63017 D38 1.61771 -0.00023 0.00006 -0.01258 -0.01252 1.60519 D39 -0.50611 -0.00010 0.00020 -0.01070 -0.01050 -0.51661 D40 -0.57998 0.00007 0.00007 -0.00924 -0.00917 -0.58915 D41 -2.62688 -0.00003 0.00002 -0.01011 -0.01009 -2.63697 D42 1.53248 0.00010 0.00015 -0.00822 -0.00807 1.52441 D43 -2.74433 -0.00010 -0.00011 -0.01291 -0.01302 -2.75735 D44 -0.70698 -0.00001 -0.00005 -0.01215 -0.01220 -0.71918 D45 1.42589 -0.00014 -0.00017 -0.01450 -0.01467 1.41122 D46 -0.63139 -0.00006 -0.00004 -0.01133 -0.01137 -0.64276 D47 1.40596 0.00003 0.00001 -0.01057 -0.01056 1.39540 D48 -2.74435 -0.00010 -0.00011 -0.01292 -0.01303 -2.75738 D49 1.40580 0.00003 0.00001 -0.01052 -0.01051 1.39529 D50 -2.84003 0.00012 0.00006 -0.00976 -0.00969 -2.84972 D51 -0.70715 -0.00001 -0.00005 -0.01211 -0.01217 -0.71932 D52 -0.51030 -0.00010 0.00019 -0.01034 -0.01016 -0.52046 D53 1.52825 0.00011 0.00014 -0.00786 -0.00772 1.52053 D54 -2.62584 0.00012 0.00032 -0.00818 -0.00786 -2.63370 D55 -2.62282 -0.00013 0.00011 -0.01137 -0.01126 -2.63408 D56 -0.58427 0.00007 0.00007 -0.00889 -0.00882 -0.59309 D57 1.54483 0.00009 0.00024 -0.00920 -0.00896 1.53587 D58 1.61343 -0.00023 0.00006 -0.01222 -0.01217 1.60126 D59 -2.63121 -0.00003 0.00001 -0.00974 -0.00973 -2.64094 D60 -0.50211 -0.00001 0.00019 -0.01006 -0.00987 -0.51198 D61 -1.15675 0.00007 -0.00023 0.00413 0.00390 -1.15285 D62 0.88575 0.00017 -0.00018 0.00579 0.00561 0.89136 D63 3.01167 0.00007 -0.00037 0.00273 0.00236 3.01403 D64 3.00320 0.00003 -0.00010 0.00452 0.00442 3.00762 D65 -1.23749 0.00013 -0.00005 0.00618 0.00613 -1.23136 D66 0.88843 0.00004 -0.00024 0.00312 0.00288 0.89131 D67 0.97159 0.00001 -0.00005 0.00402 0.00396 0.97555 D68 3.01408 0.00011 0.00000 0.00567 0.00567 3.01975 D69 -1.14318 0.00001 -0.00019 0.00261 0.00242 -1.14076 D70 0.43655 0.00008 0.00019 0.00515 0.00534 0.44189 D71 2.47948 0.00018 0.00026 0.00717 0.00743 2.48691 D72 -1.70410 0.00020 0.00041 0.00833 0.00874 -1.69536 D73 -1.67475 -0.00002 0.00005 0.00343 0.00348 -1.67128 D74 0.36818 0.00009 0.00012 0.00545 0.00557 0.37375 D75 2.46778 0.00011 0.00027 0.00660 0.00688 2.47466 D76 2.56311 -0.00011 0.00000 0.00185 0.00185 2.56496 D77 -1.67714 0.00000 0.00007 0.00387 0.00394 -1.67320 D78 0.42246 0.00002 0.00022 0.00503 0.00525 0.42771 D79 3.09362 0.00013 -0.00033 0.00826 0.00793 3.10155 D80 -1.16681 0.00018 -0.00022 0.01009 0.00987 -1.15694 D81 0.97344 0.00026 -0.00037 0.00993 0.00955 0.98300 D82 0.94689 0.00010 -0.00011 0.01086 0.01075 0.95764 D83 2.96964 0.00016 0.00000 0.01270 0.01269 2.98234 D84 -1.17329 0.00024 -0.00015 0.01253 0.01237 -1.16091 D85 -1.07645 0.00004 -0.00017 0.00940 0.00922 -1.06723 D86 0.94630 0.00010 -0.00007 0.01123 0.01117 0.95747 D87 3.08656 0.00018 -0.00022 0.01106 0.01084 3.09740 D88 1.13470 -0.00004 0.00010 -0.00535 -0.00526 1.12945 D89 -1.94421 -0.00030 -0.00003 -0.01234 -0.01237 -1.95657 D90 -0.97361 0.00006 0.00009 -0.00363 -0.00355 -0.97715 D91 2.23067 -0.00020 -0.00004 -0.01062 -0.01066 2.22001 D92 -3.02127 0.00024 -0.00003 -0.00328 -0.00332 -3.02459 D93 0.18300 -0.00002 -0.00016 -0.01027 -0.01043 0.17257 D94 -2.98456 -0.00015 -0.00160 0.00310 0.00151 -2.98305 D95 0.09061 -0.00007 -0.00068 0.00069 0.00001 0.09062 D96 0.09521 0.00009 -0.00147 0.00988 0.00842 0.10363 D97 -3.11281 0.00016 -0.00056 0.00747 0.00691 -3.10590 D98 3.00012 0.00022 0.00135 0.00122 0.00256 3.00268 D99 -0.09196 0.00005 0.00072 -0.00198 -0.00126 -0.09322 D100 -0.07961 -0.00001 0.00122 -0.00560 -0.00439 -0.08400 D101 3.11149 -0.00018 0.00060 -0.00880 -0.00820 3.10329 D102 -0.01564 -0.00007 0.00025 -0.00429 -0.00404 -0.01967 D103 3.07669 0.00009 0.00088 -0.00112 -0.00024 3.07644 D104 -3.09077 -0.00014 -0.00066 -0.00186 -0.00252 -3.09329 D105 0.00156 0.00003 -0.00003 0.00131 0.00128 0.00283 D106 -0.01561 -0.00007 0.00025 -0.00427 -0.00402 -0.01963 D107 -3.09086 -0.00014 -0.00065 -0.00183 -0.00248 -3.09334 D108 3.07663 0.00009 0.00087 -0.00111 -0.00024 3.07638 D109 0.00137 0.00002 -0.00003 0.00133 0.00130 0.00267 D110 3.00051 0.00022 0.00134 0.00122 0.00256 3.00307 D111 -0.07958 -0.00001 0.00122 -0.00559 -0.00437 -0.08395 D112 -0.09166 0.00006 0.00071 -0.00199 -0.00128 -0.09294 D113 3.11143 -0.00018 0.00059 -0.00880 -0.00821 3.10323 D114 -2.98494 -0.00015 -0.00159 0.00310 0.00151 -2.98343 D115 0.09518 0.00009 -0.00147 0.00986 0.00840 0.10358 D116 0.09034 -0.00008 -0.00069 0.00067 -0.00002 0.09033 D117 -3.11272 0.00016 -0.00057 0.00744 0.00687 -3.10584 Item Value Threshold Converged? Maximum Force 0.004050 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.049631 0.001800 NO RMS Displacement 0.011115 0.001200 NO Predicted change in Energy=-1.366751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:10:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.224564 5.971981 0.386569 2 1 0 5.345142 6.158521 1.061234 3 1 0 5.812533 5.664492 -0.614110 4 6 0 7.036038 4.811759 0.943912 5 1 0 7.812891 4.514253 0.190841 6 1 0 6.342117 3.937981 1.068294 7 6 0 7.701340 5.110719 2.273979 8 1 0 7.137066 5.925357 2.800772 9 1 0 7.656710 4.199801 2.927207 10 6 0 9.147431 5.526572 2.099651 11 1 0 9.194877 6.349339 1.333934 12 1 0 9.737109 4.664514 1.690077 13 6 0 9.779869 5.999285 3.393523 14 1 0 10.216857 5.121121 3.937485 15 1 0 8.999464 6.445207 4.064857 16 6 0 10.869144 7.025604 3.140289 17 1 0 11.565590 7.052000 4.019084 18 1 0 11.475796 6.710330 2.250826 19 6 0 10.290626 8.408234 2.914180 20 1 0 9.269208 8.318567 2.451373 21 1 0 10.157742 8.922519 3.902342 22 6 0 11.156841 9.263716 2.012908 23 1 0 12.129289 9.475695 2.530479 24 1 0 11.396593 8.697230 1.074211 25 6 0 10.478820 10.572797 1.655647 26 1 0 9.735625 10.843323 2.451640 27 1 0 11.248470 11.389720 1.628205 28 6 0 9.775098 10.553944 0.306683 29 1 0 9.273166 11.549722 0.157816 30 1 0 10.545854 10.449439 -0.504708 31 6 0 8.778650 9.483429 0.193354 32 6 0 7.607324 9.485896 1.033654 33 6 0 8.992754 8.381563 -0.710375 34 6 0 6.736061 8.348305 1.062643 35 1 0 7.421515 10.317739 1.686459 36 6 0 8.107813 7.254271 -0.698594 37 1 0 9.842292 8.384141 -1.366937 38 6 0 7.009797 7.201556 0.233970 39 1 0 5.899932 8.335633 1.736083 40 1 0 8.299730 6.417822 -1.343702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123990 0.000000 3 H 1.125023 1.808120 0.000000 4 C 1.521591 2.164870 2.156745 0.000000 5 H 2.164732 3.090467 2.443855 1.122108 0.000000 6 H 2.148424 2.434093 2.468153 1.122713 1.806984 7 C 2.546558 2.849616 3.495041 1.516931 2.169718 8 H 2.581320 2.508257 3.672037 2.167542 3.042974 9 H 3.412698 3.558340 4.252909 2.166376 2.758799 10 C 3.417044 3.991876 4.301751 2.510910 2.539555 11 H 3.140487 3.864096 3.962845 2.678965 2.565947 12 H 3.968196 4.681547 4.659564 2.806106 2.443952 13 C 4.656471 5.013157 5.649156 3.865155 4.041224 14 H 5.410303 5.751750 6.356913 4.378903 4.492737 15 H 4.631826 4.738988 5.714785 4.032802 4.488266 16 C 5.501384 5.965644 6.443404 4.941446 4.934249 17 H 6.548906 6.945585 7.515938 5.915421 5.931134 18 H 5.621036 6.269333 6.432276 5.002404 4.741641 19 C 5.371872 5.740421 6.326948 5.235354 5.358995 20 H 4.363455 4.690051 5.328217 4.422351 4.658719 21 H 6.044520 6.234798 7.063563 5.949428 6.221444 22 C 6.148809 6.657609 6.958251 6.159844 6.087637 23 H 7.192923 7.693308 8.019671 7.085951 6.980050 24 H 5.886401 6.562414 6.574927 5.841943 5.578580 25 C 6.393494 6.796603 7.142653 6.748990 6.779291 26 H 6.349963 6.569394 7.183994 6.777962 6.990367 27 H 7.492208 7.907982 8.207047 7.841072 7.819287 28 C 5.797160 6.285985 6.360545 6.393841 6.351499 29 H 6.360621 6.731314 6.870793 7.143027 7.185493 30 H 6.286139 6.921818 6.731420 6.797113 6.571096 31 C 4.346372 4.857696 4.902462 5.042275 5.062154 32 C 3.831233 4.023637 4.532056 4.709775 5.046764 33 C 3.830437 4.624456 4.183964 4.394190 4.142505 34 C 2.523018 2.594188 3.296553 3.551231 4.076709 35 H 4.691270 4.690557 5.434533 5.569181 6.005871 36 C 2.523583 3.453985 2.793358 3.132473 2.895819 37 H 4.688417 5.574384 4.919573 5.096764 4.639092 38 C 1.466878 2.131517 2.124911 2.493158 2.805070 39 H 2.741063 2.345854 3.558938 3.786286 4.544242 40 H 2.738417 3.818449 2.699252 3.067496 2.493072 6 7 8 9 10 6 H 0.000000 7 C 2.162516 0.000000 8 H 2.753741 1.122297 0.000000 9 H 2.291781 1.121816 1.806532 0.000000 10 C 3.384834 1.514762 2.166141 2.160421 0.000000 11 H 3.744790 2.156042 2.562413 3.086259 1.124953 12 H 3.527100 2.164347 3.095738 2.464652 1.121880 13 C 4.633984 2.522541 2.709470 2.821949 1.515764 14 H 4.964442 3.015823 3.379944 2.902386 2.164647 15 H 4.725152 2.583259 2.310125 2.852908 2.174355 16 C 5.858375 3.801613 3.905665 4.283725 2.508849 17 H 6.759360 4.663303 4.729210 4.960502 3.443639 18 H 5.953063 4.099489 4.443331 4.620137 2.616375 19 C 6.243491 4.241211 4.015280 4.964735 3.205359 20 H 5.447045 3.574908 3.224215 4.448685 2.816695 21 H 6.887412 4.818226 4.395557 5.432321 3.975284 22 C 7.241361 5.408884 5.284312 6.223350 4.243995 23 H 8.142212 6.222985 6.131904 6.927945 4.967159 24 H 6.942493 5.287476 5.367295 6.135730 4.020364 25 C 7.840796 6.158817 5.837579 7.084931 5.237759 26 H 7.817498 6.085444 5.573220 6.977423 5.360756 27 H 8.939475 7.240511 6.938142 8.141442 6.246049 28 C 7.492421 6.148124 5.882475 7.192347 5.374306 29 H 8.207230 6.957697 6.571272 8.018965 6.329682 30 H 7.908528 6.656898 6.558456 7.693060 5.742202 31 C 6.119984 4.960866 4.706730 6.053877 4.407572 32 C 5.690458 4.548563 4.002660 5.615228 4.380014 33 C 5.471285 4.612216 4.669548 5.701241 4.008883 34 C 4.427887 3.589020 3.008750 4.640504 3.853864 35 H 6.499887 5.247527 4.540443 6.246914 5.109285 36 C 4.151789 3.687305 3.867030 4.762322 3.449046 37 H 6.160350 5.343710 5.543795 6.381626 4.545962 38 C 3.434067 3.001911 2.869382 4.084429 3.294817 39 H 4.469990 3.732891 2.910927 4.648672 4.309206 40 H 3.974869 3.892840 4.332548 4.855282 3.656447 11 12 13 14 15 11 H 0.000000 12 H 1.805406 0.000000 13 C 2.169485 2.164525 0.000000 14 H 3.054741 2.342966 1.121616 0.000000 15 H 2.739584 3.058524 1.121859 1.803184 0.000000 16 C 2.554100 2.993220 1.517886 2.165191 2.165038 17 H 3.650212 3.803643 2.165256 2.356699 2.637289 18 H 2.484672 2.742779 2.165066 2.637296 3.081107 19 C 2.817249 3.977468 2.508721 3.443502 2.616225 20 H 2.265404 3.761729 2.554896 3.651058 2.487081 21 H 3.760995 4.816810 2.991151 3.802020 2.739543 22 C 3.578254 4.824159 3.802454 4.663545 4.099849 23 H 4.451584 5.438407 4.283696 4.959776 4.618872 24 H 3.229180 4.404086 3.907929 4.730609 4.445424 25 C 4.426014 5.954757 4.942242 5.915756 5.002977 26 H 4.662356 6.225565 4.934958 5.931518 4.742133 27 H 5.450622 6.893216 5.859175 6.759610 5.953445 28 C 4.366990 6.049844 5.502138 6.549308 5.622028 29 H 5.332295 7.068887 6.444680 7.516871 6.433969 30 H 4.692181 6.239912 5.965468 6.944946 6.269459 31 C 3.361055 5.136222 4.835576 5.925934 4.926265 32 C 3.528241 5.311554 4.737658 5.856036 4.513539 33 C 2.889634 4.486946 4.810070 5.807883 5.152898 34 C 3.180446 4.792732 4.496184 5.549358 4.214032 35 H 4.360881 6.109087 5.208162 6.315528 4.810738 36 C 2.476242 3.881648 4.595235 5.521921 4.913256 37 H 3.443003 4.815810 5.324793 6.238950 5.828740 38 C 2.590515 3.999383 4.370530 5.322543 4.382526 39 H 3.868301 5.310665 4.822816 5.815075 4.313235 40 H 2.824130 3.787343 4.980692 5.766086 5.453704 16 17 18 19 20 16 C 0.000000 17 H 1.121612 0.000000 18 H 1.121859 1.803202 0.000000 19 C 1.515743 2.164652 2.174292 0.000000 20 H 2.169368 3.055369 2.737823 1.124956 0.000000 21 H 2.164510 2.344036 3.059175 1.121879 1.805426 22 C 2.522479 3.013885 2.584204 1.514750 2.156088 23 H 2.821840 2.899655 2.855259 2.160413 3.086303 24 H 2.709467 3.377516 2.310511 2.166141 2.562367 25 C 3.865112 4.377546 4.033217 2.510906 2.679159 26 H 4.041544 4.492191 4.488891 2.540005 2.567477 27 H 4.634198 4.963132 4.726100 3.385329 3.745272 28 C 4.655690 5.408456 4.630921 3.415974 3.138874 29 H 5.648888 6.355635 5.714191 4.301361 3.962421 30 H 5.011304 5.748664 4.736949 3.990044 3.861198 31 C 4.369840 5.321193 4.381537 3.293176 2.587702 32 C 4.596784 5.523089 4.914300 3.449324 2.476781 33 C 4.493003 5.545719 4.210370 3.850010 3.174435 34 C 4.811292 5.809071 5.153622 4.008330 2.888994 35 H 4.983766 5.768843 5.456107 3.658593 2.827676 36 C 4.734370 5.852659 4.509795 4.375892 3.521910 37 H 4.818209 5.809783 4.307921 4.304596 3.861634 38 C 4.834482 5.924922 4.924851 4.404933 3.357011 39 H 5.327387 6.241754 5.830680 4.546578 3.444409 40 H 5.203601 6.310903 4.805578 5.104406 4.353770 21 22 23 24 25 21 H 0.000000 22 C 2.164387 0.000000 23 H 2.464753 1.121816 0.000000 24 H 3.095776 1.122292 1.806535 0.000000 25 C 2.806090 1.516918 2.166335 2.167516 0.000000 26 H 2.443809 2.169677 2.757943 3.043327 1.122109 27 H 3.528238 2.162472 2.292036 2.752881 1.122710 28 C 3.966954 2.546587 3.413225 2.581808 1.521606 29 H 4.658985 3.495057 4.253064 3.672252 2.156730 30 H 4.680192 2.849146 3.559185 2.507385 2.164912 31 C 3.996637 3.002473 4.085217 2.871872 2.493111 32 C 3.879613 3.688817 4.763272 3.870685 3.132685 33 C 4.788213 3.588556 4.640917 3.010454 3.550768 34 C 4.483471 4.613488 5.701970 4.673590 4.394117 35 H 3.787310 3.894893 4.856392 4.336144 3.068081 36 C 5.306022 4.548261 5.615506 4.005127 4.709219 37 H 5.306097 3.731627 4.648838 2.910856 3.785683 38 C 5.131104 4.961360 6.054326 4.710311 5.041880 39 H 4.813113 5.345377 6.382452 5.548163 5.096822 40 H 6.103007 5.246811 6.247030 4.542308 5.568514 26 27 28 29 30 26 H 0.000000 27 H 1.807013 0.000000 28 C 2.164749 2.148433 0.000000 29 H 2.444278 2.467685 1.125021 0.000000 30 H 3.090568 2.434567 1.123985 1.808120 0.000000 31 C 2.804455 3.434058 1.466886 2.124941 2.131543 32 C 2.895333 4.151623 2.523580 2.793116 3.453973 33 C 4.075592 4.427890 2.523035 3.296911 2.594326 34 C 4.141474 5.471005 3.830413 4.183860 4.624486 35 H 2.493361 3.974685 2.738417 2.698730 3.818384 36 C 5.045298 5.690312 3.831222 4.532371 4.023771 37 H 4.543180 4.470091 2.741088 3.559449 2.346038 38 C 5.060698 6.119719 4.346342 4.902569 4.857786 39 H 4.638218 6.160028 4.688390 4.919350 5.574398 40 H 6.004288 6.499774 4.691267 5.434937 4.690727 31 32 33 34 35 31 C 0.000000 32 C 1.441566 0.000000 33 C 1.441067 2.486082 0.000000 34 C 2.493258 1.433197 2.870080 0.000000 35 H 2.183403 1.073611 3.458667 2.176617 0.000000 36 C 2.492938 2.869028 1.433195 2.486075 3.942628 37 H 2.185012 3.460026 1.073683 3.943705 4.349964 38 C 2.887462 2.492939 2.493256 1.441063 3.462633 39 H 3.461859 2.175247 3.943706 1.073683 2.499284 40 H 3.462637 3.942630 2.176618 3.458659 5.016222 36 37 38 39 40 36 C 0.000000 37 H 2.175249 0.000000 38 C 1.441559 3.461855 0.000000 39 H 3.460020 5.017299 2.185012 0.000000 40 H 1.073612 2.499290 2.183396 4.349955 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6978171 0.4707631 0.3275159 Leave Link 202 at Fri May 8 17:10:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:10:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.632908538 ECS= 6.434228686 EG= 0.709916693 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.777053917 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 648.2169054251 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:10:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Fri May 8 17:10:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:10:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:10:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.365002119654037E-01 DIIS: error= 1.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.365002119654037E-01 IErMin= 1 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.49D-04 MaxDP=3.61D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.369962389967213E-01 Delta-E= -0.000496027031 Rises=F Damp=F DIIS: error= 6.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.369962389967213E-01 IErMin= 2 ErrMin= 6.45D-04 ErrMax= 6.45D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: -0.582D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.578D+00 0.158D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=2.63D-03 DE=-4.96D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.371054318119377E-01 Delta-E= -0.000109192815 Rises=F Damp=F DIIS: error= 7.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.371054318119377E-01 IErMin= 3 ErrMin= 7.95D-05 ErrMax= 7.95D-05 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 2.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D+00-0.577D+00 0.140D+01 Coeff: 0.180D+00-0.577D+00 0.140D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=4.20D-04 DE=-1.09D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.371078324094469E-01 Delta-E= -0.000002400598 Rises=F Damp=F DIIS: error= 9.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.371078324094469E-01 IErMin= 4 ErrMin= 9.51D-06 ErrMax= 9.51D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 4.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-01 0.224D+00-0.603D+00 0.145D+01 Coeff: -0.688D-01 0.224D+00-0.603D+00 0.145D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=4.48D-05 DE=-2.40D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.371078927180406E-01 Delta-E= -0.000000060309 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.371078927180406E-01 IErMin= 5 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 5.27D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-01-0.681D-01 0.188D+00-0.584D+00 0.144D+01 Coeff: 0.208D-01-0.681D-01 0.188D+00-0.584D+00 0.144D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.40D-05 DE=-6.03D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.371078960786235E-01 Delta-E= -0.000000003361 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.371078960786235E-01 IErMin= 6 ErrMin= 6.17D-07 ErrMax= 6.17D-07 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 5.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-02 0.224D-01-0.616D-01 0.200D+00-0.623D+00 0.147D+01 Coeff: -0.685D-02 0.224D-01-0.616D-01 0.200D+00-0.623D+00 0.147D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=3.63D-06 DE=-3.36D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.371078962285765E-01 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.371078962285765E-01 IErMin= 7 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 8.50D-13 BMatP= 2.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.553D-02 0.152D-01-0.498D-01 0.165D+00-0.504D+00 Coeff-Com: 0.138D+01 Coeff: 0.169D-02-0.553D-02 0.152D-01-0.498D-01 0.165D+00-0.504D+00 Coeff: 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=7.58D-07 DE=-1.50D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.371078962322144E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.371078962322144E-01 IErMin= 8 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 5.38D-14 BMatP= 8.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-03 0.952D-03-0.263D-02 0.867D-02-0.296D-01 0.104D+00 Coeff-Com: -0.458D+00 0.138D+01 Coeff: -0.291D-03 0.952D-03-0.263D-02 0.867D-02-0.296D-01 0.104D+00 Coeff: -0.458D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.11D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.371078962314186E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.07D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin=-0.371078962322144E-01 IErMin= 9 ErrMin= 7.07D-09 ErrMax= 7.07D-09 EMaxC= 1.00D-01 BMatC= 5.14D-15 BMatP= 5.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-04-0.813D-04 0.225D-03-0.777D-03 0.288D-02-0.128D-01 Coeff-Com: 0.885D-01-0.490D+00 0.141D+01 Coeff: 0.249D-04-0.813D-04 0.225D-03-0.777D-03 0.288D-02-0.128D-01 Coeff: 0.885D-01-0.490D+00 0.141D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.36D-09 MaxDP=7.33D-08 DE= 7.96D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=4.36D-09 MaxDP=7.33D-08 DE= 7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.371078962314E-01 A.U. after 10 cycles Convg = 0.4360D-08 -V/T = 0.9997 KE=-1.435161661910D+02 PE=-1.093784880618D+03 EE= 5.890470334876D+02 Leave Link 502 at Fri May 8 17:10:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:10:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:10:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:10:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.04203182D-02-2.29396648D-02 3.84012268D-02 Cartesian Forces: Max 0.055285814 RMS 0.015391687 Leave Link 716 at Fri May 8 17:10:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:10:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6708939419 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:10:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.062D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:10:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:10:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.049214009409 Leave Link 401 at Fri May 8 17:10:39 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:10:41 2009, MaxMem= 157286400 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000005 CU -0.000028 UV -0.000009 TOTAL -230.599338 WARNING! : large rotation I J = 24 22 Step scaled by 0.2099155713907188 ITN= 1 MaxIt= 64 E= -230.5992955044 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5993115650 DE=-1.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5993480868 DE=-3.65D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5993520511 DE=-3.96D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5993527562 DE=-7.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5993529241 DE=-1.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5993529716 DE=-4.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5993529864 DE=-1.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5993529914 DE=-4.98D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7610178671 ( 135) 0.9260974 ( 103) 0.1864208 ( 101)-0.1670239 ( 98)-0.1616121 ( 113)-0.1233175 ( 116)-0.1222092 ( 100) 0.0642866 ( 110)-0.0429279 ( 175)-0.0429075 ( 158)-0.0423917 ( 60) 0.0396188 ( 3)-0.0368192 ( 40)-0.0361013 ( 29)-0.0334098 ( 78) 0.0332429 ( 162)-0.0330236 ( 71) 0.0328345 ( 105) 0.0299783 ( 107) 0.0288587 ( 70)-0.0187348 ( 69) 0.0170219 ( 67) 0.0168289 ( 59)-0.0145734 ( 122)-0.0134790 ( 8) 0.0121912 ( 168) 0.0115366 ( 117)-0.0115008 ( 51) 0.0112822 ( 171) 0.0103645 ( 62)-0.0100026 ( 133) 0.0099480 ( 136)-0.0092069 ( 61)-0.0090516 ( 1) 0.0089348 ( 52)-0.0086361 ( 14) 0.0085709 ( 139)-0.0085314 ( 119) 0.0084962 ( 57)-0.0076887 ( 129)-0.0074700 ( 150)-0.0070594 ( 56)-0.0069754 ( 6) 0.0066813 ( 170) 0.0063483 ( 31)-0.0062618 ( 74)-0.0061817 ( 147) 0.0060493 ( 126) 0.0059840 ( 26) 0.0053955 ( 64)-0.0052701 ( ( 2) EIGENVALUE -230.5993529932 ( 82) 0.6193659 ( 151) 0.6114803 ( 36)-0.1951450 ( 163)-0.1898584 ( 102)-0.1552888 ( 161) 0.1518364 ( 115) 0.1372301 ( 35) 0.1354181 ( 160) 0.1118442 ( 166)-0.0885302 ( 167) 0.0880805 ( 10) 0.0763079 ( 7)-0.0747449 ( 75) 0.0726476 ( 140)-0.0704842 ( 73) 0.0598000 ( 12)-0.0594908 ( 137) 0.0587339 ( 173) 0.0577288 ( 128) 0.0442439 ( 46) 0.0437778 ( 47) 0.0436735 ( 125) 0.0432221 ( 134)-0.0415353 ( 72)-0.0415049 ( 142) 0.0358190 ( 120)-0.0307229 ( 118)-0.0306083 ( 17) 0.0283997 ( 144)-0.0256113 ( 65)-0.0253513 ( 18)-0.0233096 ( 77) 0.0230309 ( 13)-0.0166668 ( 58) 0.0161841 ( 132)-0.0156852 ( 50)-0.0135546 ( 109)-0.0135382 ( 130)-0.0132906 ( 53) 0.0129956 ( 44) 0.0119382 ( 91) 0.0116597 ( 20) 0.0115059 ( 131)-0.0114696 ( 164) 0.0109960 ( 121) 0.0109757 ( 104)-0.0109359 ( 43) 0.0106173 ( 4)-0.0087646 ( 37)-0.0086901 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.130029D+00 2 0.540675D-09 0.184114D+01 3 -0.802333D-09 -0.768338D-06 0.586130D+00 4 0.390677D-06 0.133173D-08 0.350238D-09 0.143851D+01 5 -0.134035D-07 0.248433D-06 -0.239615D-06 0.511610D-08 0.572532D+00 6 -0.139121D-06 -0.175093D-08 0.885150D-09 -0.454091D-06 -0.776547D-09 6 6 0.143166D+01 MCSCF converged. Leave Link 510 at Fri May 8 17:10:59 2009, MaxMem= 157286400 cpu: 18.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:11:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 416648 TIMES. Leave Link 702 at Fri May 8 17:11:02 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861012 KCalc= 0 KAssym= 615972 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:11:10 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.64985601D-02-3.50257450D-02 5.85437499D-02 Cartesian Forces: Max 0.014131278 RMS 0.002733066 Leave Link 716 at Fri May 8 17:11:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:11:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.575978794 ECS= 2.170135917 EG= 0.210401456 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.956516167 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 118.2409380017 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:11:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:11:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:11:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:11:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.541207177878675E-01 DIIS: error= 5.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.541207177878675E-01 IErMin= 1 ErrMin= 5.68D-04 ErrMax= 5.68D-04 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.50D-04 MaxDP=1.31D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.540607308230676E-01 Delta-E= -0.000059986965 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.540607308230676E-01 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.496D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.495D+00 0.149D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=9.45D-04 DE=-6.00D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.540484725445509E-01 Delta-E= -0.000012258279 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.540484725445509E-01 IErMin= 3 ErrMin= 4.37D-05 ErrMax= 4.37D-05 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D+00-0.743D+00 0.153D+01 Coeff: 0.213D+00-0.743D+00 0.153D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=2.63D-04 DE=-1.23D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.540478680700005E-01 Delta-E= -0.000000604475 Rises=F Damp=F DIIS: error= 8.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.540478680700005E-01 IErMin= 4 ErrMin= 8.92D-06 ErrMax= 8.92D-06 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.407D+00-0.945D+00 0.165D+01 Coeff: -0.114D+00 0.407D+00-0.945D+00 0.165D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.44D-06 MaxDP=4.90D-05 DE=-6.04D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.540478438189496E-01 Delta-E= -0.000000024251 Rises=F Damp=F DIIS: error= 9.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.540478438189496E-01 IErMin= 5 ErrMin= 9.94D-07 ErrMax= 9.94D-07 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 3.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-01-0.127D+00 0.301D+00-0.594D+00 0.138D+01 Coeff: 0.356D-01-0.127D+00 0.301D+00-0.594D+00 0.138D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.86D-07 MaxDP=5.12D-06 DE=-2.43D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.540478434777469E-01 Delta-E= -0.000000000341 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.540478434777469E-01 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 5.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.509D-01-0.121D+00 0.243D+00-0.654D+00 0.150D+01 Coeff: -0.143D-01 0.509D-01-0.121D+00 0.243D+00-0.654D+00 0.150D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=1.24D-06 DE=-3.41D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.540478434563880E-01 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 6.44D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.540478434563880E-01 IErMin= 7 ErrMin= 6.44D-08 ErrMax= 6.44D-08 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-02-0.159D-01 0.380D-01-0.769D-01 0.217D+00-0.678D+00 Coeff-Com: 0.151D+01 Coeff: 0.447D-02-0.159D-01 0.380D-01-0.769D-01 0.217D+00-0.678D+00 Coeff: 0.151D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=8.23D-08 MaxDP=4.41D-07 DE=-2.14D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.540478434544838E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.540478434544838E-01 IErMin= 8 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 2.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03 0.848D-03-0.203D-02 0.422D-02-0.144D-01 0.799D-01 Coeff-Com: -0.410D+00 0.134D+01 Coeff: -0.238D-03 0.848D-03-0.203D-02 0.422D-02-0.144D-01 0.799D-01 Coeff: -0.410D+00 0.134D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=1.45D-07 DE=-1.90D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.540478434542706E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.71D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.540478434542706E-01 IErMin= 9 ErrMin= 7.71D-09 ErrMax= 7.71D-09 EMaxC= 1.00D-01 BMatC= 4.93D-15 BMatP= 1.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-03 0.143D-02-0.338D-02 0.675D-02-0.169D-01 0.229D-01 Coeff-Com: 0.152D+00-0.118D+01 0.202D+01 Coeff: -0.400D-03 0.143D-02-0.338D-02 0.675D-02-0.169D-01 0.229D-01 Coeff: 0.152D+00-0.118D+01 0.202D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=9.81D-08 DE=-2.13D-13 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.540478434541996E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.89D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.540478434541996E-01 IErMin=10 ErrMin= 2.89D-09 ErrMax= 2.89D-09 EMaxC= 1.00D-01 BMatC= 7.20D-16 BMatP= 4.93D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.966D-03 0.230D-02-0.458D-02 0.120D-01-0.253D-01 Coeff-Com: -0.316D-01 0.531D+00-0.133D+01 0.185D+01 Coeff: 0.271D-03-0.966D-03 0.230D-02-0.458D-02 0.120D-01-0.253D-01 Coeff: -0.316D-01 0.531D+00-0.133D+01 0.185D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.92D-09 MaxDP=4.73D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=9.92D-09 MaxDP=4.73D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.540478434542E-01 A.U. after 11 cycles Convg = 0.9920D-08 -V/T = 1.0011 KE=-4.945537353608D+01 PE=-1.663965186868D+02 EE= 9.766500206464D+01 Leave Link 502 at Fri May 8 17:11:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:11:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:11:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:11:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.85360671D-02-3.65505533D-02 6.11041312D-02 Cartesian Forces: Max 0.069420213 RMS 0.017199264 Leave Link 716 at Fri May 8 17:11:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054047843454 ONIOM: gridpoint 2 method: high system: model energy: -230.599352993168 ONIOM: gridpoint 3 method: low system: real energy: -0.037107896231 ONIOM: extrapolated energy = -230.690508732854 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.83828112D-02-2.14148565D-02 3.58408454D-02 ONIOM: Dipole moment (Debye): X= 0.0721 Y= -0.0544 Z= 0.0911 Tot= 0.1283 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:11:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.83828112D-02-2.14148565D-02 3.58408454D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629793 -0.000635659 0.000116947 2 1 -0.000240408 -0.000191138 0.000183243 3 1 -0.000392483 -0.000230527 -0.000180833 4 6 -0.000226579 -0.000886709 -0.000255807 5 1 0.000058250 -0.000116511 -0.000087658 6 1 0.000032154 -0.000017095 -0.000099446 7 6 -0.000253448 -0.000224434 0.000493772 8 1 -0.000070011 0.000003923 0.000135129 9 1 0.000005765 0.000093933 0.000041478 10 6 0.000418134 -0.000074023 -0.000008026 11 1 0.000050541 -0.000024083 0.000069037 12 1 0.000090402 0.000107905 -0.000068027 13 6 0.000034493 -0.000186894 0.000285202 14 1 -0.000113285 -0.000038165 -0.000034149 15 1 0.000004609 0.000074602 0.000090600 16 6 0.000302347 -0.000064765 0.000137412 17 1 0.000029342 0.000099530 -0.000065761 18 1 0.000037616 -0.000102928 -0.000039402 19 6 -0.000121798 -0.000155631 0.000377249 20 1 0.000048220 -0.000049960 0.000060633 21 1 -0.000134930 -0.000071275 0.000007018 22 6 0.000589565 -0.000034038 -0.000065390 23 1 -0.000012283 -0.000087056 -0.000050736 24 1 0.000133608 -0.000051107 -0.000057474 25 6 0.000296240 0.000828866 0.000346558 26 1 -0.000034671 0.000100384 0.000114991 27 1 -0.000080810 0.000056866 0.000034261 28 6 0.000623588 0.000633227 -0.000113371 29 1 0.000106886 0.000443095 -0.000176681 30 1 0.000326712 0.000126765 -0.000075545 31 6 -0.001269498 -0.001311412 -0.000134579 32 6 -0.000382309 -0.000356714 -0.000259942 33 6 -0.000494522 -0.000262823 0.000026197 34 6 0.000329198 0.000389128 -0.000236222 35 1 -0.000014425 0.000089797 -0.000027354 36 6 0.000100490 0.000568191 -0.000093683 37 1 0.000018696 0.000064479 -0.000072755 38 6 0.000988902 0.001532842 -0.000227210 39 1 -0.000095526 -0.000006773 -0.000024096 40 1 -0.000058977 -0.000033816 -0.000065579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532842 RMS 0.000339060 Leave Link 716 at Fri May 8 17:11:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002107594 RMS 0.000287788 Search for a local minimum. Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28779D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.13D-04 DEPred=-1.37D-04 R= 8.26D-01 SS= 1.41D+00 RLast= 8.93D-02 DXNew= 8.4853D-01 2.6795D-01 Trust test= 8.26D-01 RLast= 8.93D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00496 0.00519 0.00541 0.00559 0.00603 Eigenvalues --- 0.00866 0.01078 0.01102 0.01690 0.01880 Eigenvalues --- 0.01927 0.01955 0.02081 0.02095 0.02116 Eigenvalues --- 0.02121 0.02169 0.02813 0.03514 0.03518 Eigenvalues --- 0.03649 0.03718 0.03744 0.03888 0.04547 Eigenvalues --- 0.04740 0.04816 0.04873 0.04905 0.04980 Eigenvalues --- 0.04988 0.04995 0.05243 0.05378 0.06268 Eigenvalues --- 0.06463 0.06778 0.07122 0.08232 0.08233 Eigenvalues --- 0.08267 0.08267 0.08420 0.08423 0.08532 Eigenvalues --- 0.08571 0.08585 0.09421 0.09565 0.09712 Eigenvalues --- 0.12118 0.12178 0.12189 0.12238 0.12295 Eigenvalues --- 0.12490 0.12851 0.13717 0.15013 0.15961 Eigenvalues --- 0.15962 0.15978 0.15985 0.20024 0.21905 Eigenvalues --- 0.21922 0.21960 0.21965 0.22141 0.22887 Eigenvalues --- 0.23743 0.23984 0.24152 0.29608 0.29869 Eigenvalues --- 0.30073 0.30402 0.30479 0.30564 0.30664 Eigenvalues --- 0.30686 0.30765 0.31016 0.31090 0.31095 Eigenvalues --- 0.31104 0.31154 0.31163 0.31311 0.31314 Eigenvalues --- 0.31323 0.31325 0.31342 0.31344 0.31373 Eigenvalues --- 0.31375 0.31383 0.31385 0.31401 0.31405 Eigenvalues --- 0.31417 0.31420 0.35290 0.36351 0.36482 Eigenvalues --- 0.36485 0.36489 0.41277 0.41586 0.43578 Eigenvalues --- 0.44730 0.45717 0.46187 0.562081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.20254372D-05. DIIS coeffs: 0.84387 0.15613 Iteration 1 RMS(Cart)= 0.00929539 RMS(Int)= 0.00002459 Iteration 2 RMS(Cart)= 0.00004261 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12403 0.00027 0.00000 0.00071 0.00071 2.12474 R2 2.12599 0.00037 -0.00009 0.00122 0.00113 2.12712 R3 2.87539 0.00108 0.00042 0.00200 0.00241 2.87780 R4 2.77200 0.00211 0.00174 0.00062 0.00237 2.77436 R5 2.12048 0.00013 0.00002 0.00028 0.00031 2.12078 R6 2.12162 -0.00002 -0.00006 0.00011 0.00005 2.12167 R7 2.86658 0.00110 0.00044 0.00163 0.00208 2.86866 R8 2.12083 0.00010 0.00003 0.00019 0.00022 2.12105 R9 2.11992 -0.00005 -0.00006 0.00002 -0.00004 2.11988 R10 2.86248 0.00091 0.00029 0.00145 0.00173 2.86421 R11 2.12585 -0.00006 -0.00008 0.00005 -0.00003 2.12582 R12 2.12005 -0.00001 -0.00003 0.00004 0.00002 2.12006 R13 2.86438 0.00045 0.00016 0.00057 0.00074 2.86512 R14 2.11955 -0.00003 -0.00004 0.00003 -0.00001 2.11954 R15 2.12001 0.00008 0.00001 0.00020 0.00020 2.12021 R16 2.86839 0.00060 0.00033 0.00043 0.00075 2.86914 R17 2.11954 -0.00003 -0.00004 0.00003 -0.00001 2.11953 R18 2.12001 0.00008 0.00000 0.00020 0.00021 2.12021 R19 2.86434 0.00044 0.00016 0.00057 0.00073 2.86507 R20 2.12586 -0.00006 -0.00008 0.00004 -0.00004 2.12582 R21 2.12004 -0.00001 -0.00003 0.00004 0.00001 2.12006 R22 2.86246 0.00091 0.00029 0.00145 0.00173 2.86419 R23 2.11992 -0.00005 -0.00006 0.00002 -0.00004 2.11989 R24 2.12082 0.00010 0.00003 0.00019 0.00022 2.12105 R25 2.86656 0.00110 0.00045 0.00163 0.00208 2.86864 R26 2.12048 0.00013 0.00002 0.00028 0.00030 2.12078 R27 2.12161 -0.00001 -0.00006 0.00012 0.00006 2.12168 R28 2.87542 0.00107 0.00042 0.00199 0.00240 2.87782 R29 2.12598 0.00037 -0.00009 0.00122 0.00113 2.12712 R30 2.12402 0.00027 0.00000 0.00072 0.00072 2.12474 R31 2.77201 0.00210 0.00174 0.00061 0.00235 2.77437 R32 2.72417 -0.00005 0.00074 -0.00191 -0.00117 2.72300 R33 2.72322 -0.00004 0.00074 -0.00187 -0.00114 2.72209 R34 2.70835 -0.00035 0.00065 -0.00213 -0.00148 2.70687 R35 2.02883 0.00006 0.00026 -0.00058 -0.00032 2.02852 R36 2.70835 -0.00035 0.00065 -0.00213 -0.00148 2.70687 R37 2.02897 0.00006 0.00026 -0.00057 -0.00031 2.02866 R38 2.72321 -0.00004 0.00074 -0.00188 -0.00114 2.72208 R39 2.02897 0.00006 0.00026 -0.00057 -0.00031 2.02866 R40 2.72415 -0.00005 0.00074 -0.00191 -0.00117 2.72298 R41 2.02883 0.00006 0.00026 -0.00058 -0.00032 2.02852 A1 1.86785 -0.00006 -0.00018 -0.00144 -0.00162 1.86623 A2 1.90070 -0.00024 -0.00035 -0.00083 -0.00119 1.89951 A3 1.92001 0.00011 0.00028 0.00032 0.00061 1.92063 A4 1.88885 -0.00009 0.00017 -0.00182 -0.00164 1.88721 A5 1.90988 0.00007 0.00015 0.00025 0.00039 1.91027 A6 1.97335 0.00020 -0.00008 0.00324 0.00315 1.97650 A7 1.90240 -0.00002 0.00016 -0.00001 0.00014 1.90254 A8 1.88010 -0.00005 -0.00027 -0.00027 -0.00053 1.87957 A9 1.98755 0.00011 0.00048 0.00027 0.00074 1.98829 A10 1.87121 -0.00003 -0.00015 -0.00065 -0.00080 1.87040 A11 1.91459 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-0.00061 0.00118 0.00058 -1.15227 D62 0.89136 -0.00010 -0.00088 0.00037 -0.00050 0.89085 D63 3.01403 -0.00004 -0.00037 0.00021 -0.00016 3.01387 D64 3.00762 0.00005 -0.00069 0.00209 0.00140 3.00902 D65 -1.23136 -0.00007 -0.00096 0.00128 0.00032 -1.23104 D66 0.89131 -0.00002 -0.00045 0.00111 0.00067 0.89198 D67 0.97555 0.00009 -0.00062 0.00269 0.00208 0.97762 D68 3.01975 -0.00003 -0.00089 0.00188 0.00100 3.02075 D69 -1.14076 0.00002 -0.00038 0.00172 0.00134 -1.13942 D70 0.44189 0.00003 -0.00083 0.00172 0.00090 0.44278 D71 2.48691 -0.00002 -0.00116 0.00125 0.00010 2.48701 D72 -1.69536 -0.00003 -0.00137 0.00102 -0.00033 -1.69569 D73 -1.67128 0.00000 -0.00054 0.00102 0.00048 -1.67080 D74 0.37375 -0.00005 -0.00087 0.00055 -0.00032 0.37343 D75 2.47466 -0.00006 -0.00107 0.00032 -0.00075 2.47392 D76 2.56496 0.00009 -0.00029 0.00148 0.00119 2.56616 D77 -1.67320 0.00004 -0.00062 0.00101 0.00040 -1.67280 D78 0.42771 0.00003 -0.00082 0.00078 -0.00003 0.42768 D79 3.10155 0.00019 -0.00124 0.01423 0.01300 3.11455 D80 -1.15694 -0.00006 -0.00154 0.01108 0.00955 -1.14738 D81 0.98300 0.00004 -0.00149 0.01310 0.01163 0.99462 D82 0.95764 0.00012 -0.00168 0.01321 0.01153 0.96917 D83 2.98234 -0.00013 -0.00198 0.01006 0.00808 2.99042 D84 -1.16091 -0.00003 -0.00193 0.01208 0.01016 -1.15076 D85 -1.06723 0.00019 -0.00144 0.01414 0.01270 -1.05453 D86 0.95747 -0.00006 -0.00174 0.01099 0.00925 0.96672 D87 3.09740 0.00005 -0.00169 0.01301 0.01133 3.10873 D88 1.12945 -0.00001 0.00082 -0.00637 -0.00554 1.12391 D89 -1.95657 0.00006 0.00193 -0.01048 -0.00855 -1.96512 D90 -0.97715 -0.00007 0.00055 -0.00639 -0.00583 -0.98298 D91 2.22001 -0.00001 0.00166 -0.01050 -0.00883 2.21118 D92 -3.02459 -0.00010 0.00052 -0.00495 -0.00442 -3.02902 D93 0.17257 -0.00003 0.00163 -0.00906 -0.00743 0.16515 D94 -2.98305 0.00037 -0.00024 0.01020 0.00996 -2.97309 D95 0.09062 0.00017 0.00000 0.00389 0.00389 0.09450 D96 0.10363 0.00032 -0.00131 0.01426 0.01294 0.11657 D97 -3.10590 0.00012 -0.00108 0.00795 0.00687 -3.09903 D98 3.00268 -0.00033 -0.00040 -0.00595 -0.00635 2.99633 D99 -0.09322 -0.00018 0.00020 -0.00496 -0.00476 -0.09798 D100 -0.08400 -0.00028 0.00068 -0.01003 -0.00935 -0.09335 D101 3.10329 -0.00013 0.00128 -0.00905 -0.00776 3.09552 D102 -0.01967 -0.00004 0.00063 -0.00425 -0.00361 -0.02329 D103 3.07644 -0.00019 0.00004 -0.00526 -0.00522 3.07123 D104 -3.09329 0.00016 0.00039 0.00209 0.00248 -3.09080 D105 0.00283 0.00001 -0.00020 0.00108 0.00088 0.00371 D106 -0.01963 -0.00004 0.00063 -0.00424 -0.00361 -0.02323 D107 -3.09334 0.00016 0.00039 0.00211 0.00250 -3.09084 D108 3.07638 -0.00019 0.00004 -0.00524 -0.00520 3.07118 D109 0.00267 0.00001 -0.00020 0.00111 0.00090 0.00357 D110 3.00307 -0.00033 -0.00040 -0.00597 -0.00637 2.99670 D111 -0.08395 -0.00028 0.00068 -0.01003 -0.00934 -0.09330 D112 -0.09294 -0.00018 0.00020 -0.00498 -0.00478 -0.09772 D113 3.10323 -0.00013 0.00128 -0.00903 -0.00775 3.09548 D114 -2.98343 0.00037 -0.00024 0.01022 0.00998 -2.97345 D115 0.10358 0.00032 -0.00131 0.01426 0.01294 0.11652 D116 0.09033 0.00017 0.00000 0.00390 0.00390 0.09423 D117 -3.10584 0.00012 -0.00107 0.00793 0.00686 -3.09899 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.029047 0.001800 NO RMS Displacement 0.009297 0.001200 NO Predicted change in Energy=-4.102183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:11:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.222914 5.974741 0.393202 2 1 0 5.349229 6.159654 1.076343 3 1 0 5.800199 5.664807 -0.602929 4 6 0 7.039917 4.813277 0.943328 5 1 0 7.816368 4.522044 0.187156 6 1 0 6.348844 3.936577 1.063180 7 6 0 7.706251 5.105944 2.275530 8 1 0 7.139795 5.915219 2.808458 9 1 0 7.665120 4.191077 2.923409 10 6 0 9.151725 5.527871 2.102751 11 1 0 9.195010 6.356318 1.342961 12 1 0 9.744408 4.671489 1.685652 13 6 0 9.785170 5.994602 3.398760 14 1 0 10.222329 5.114140 3.938843 15 1 0 9.005293 6.438087 4.072499 16 6 0 10.873540 7.022989 3.147657 17 1 0 11.567809 7.053008 4.028050 18 1 0 11.483173 6.707529 2.260164 19 6 0 10.291014 8.403628 2.917107 20 1 0 9.273006 8.308903 2.447886 21 1 0 10.148678 8.917499 3.904177 22 6 0 11.158575 9.263368 2.019655 23 1 0 12.127477 9.479364 2.542152 24 1 0 11.406343 8.697489 1.082536 25 6 0 10.476352 10.570245 1.657684 26 1 0 9.727968 10.839024 2.449623 27 1 0 11.242863 11.390279 1.634066 28 6 0 9.779683 10.548896 0.303670 29 1 0 9.286419 11.548608 0.147824 30 1 0 10.555823 10.437617 -0.502194 31 6 0 8.775428 9.484506 0.185535 32 6 0 7.601274 9.493521 1.020768 33 6 0 8.983391 8.384380 -0.720786 34 6 0 6.729972 8.357053 1.053602 35 1 0 7.416557 10.327335 1.671087 36 6 0 8.095894 7.260103 -0.708320 37 1 0 9.831490 8.385615 -1.378945 38 6 0 7.004200 7.207049 0.230668 39 1 0 5.893868 8.346786 1.726858 40 1 0 8.284364 6.423459 -1.353912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124366 0.000000 3 H 1.125622 1.807817 0.000000 4 C 1.522868 2.165375 2.157061 0.000000 5 H 2.166074 3.091794 2.448484 1.122269 0.000000 6 H 2.149148 2.437513 2.462460 1.122742 1.806603 7 C 2.549167 2.846736 3.497268 1.518030 2.171260 8 H 2.584119 2.503218 3.673525 2.168631 3.044653 9 H 3.415167 3.556727 4.252631 2.167657 2.760344 10 C 3.420553 3.988940 4.309545 2.512895 2.542513 11 H 3.143405 3.860025 3.973590 2.680505 2.569260 12 H 3.971122 4.680116 4.667019 2.808099 2.446460 13 C 4.660841 5.009834 5.657055 3.867957 4.044627 14 H 5.413642 5.747531 6.362874 4.380797 4.496041 15 H 4.636113 4.735112 5.721033 4.036635 4.492288 16 C 5.505830 5.962692 6.453707 4.943537 4.936152 17 H 6.553066 6.941282 7.525848 5.918928 5.935618 18 H 5.629640 6.271114 6.448315 5.006473 4.745437 19 C 5.368335 5.731062 6.329235 5.230301 5.351934 20 H 4.355812 4.679362 5.325327 4.412457 4.644674 21 H 6.033107 6.215872 7.057143 5.939331 6.210953 22 C 6.149891 6.653674 6.967050 6.158338 6.083466 23 H 7.194736 7.688545 8.029746 7.086034 6.979018 24 H 5.895462 6.567289 6.592936 5.845696 5.578886 25 C 6.388216 6.788127 7.144236 6.742557 6.768952 26 H 6.338416 6.554065 7.177602 6.767877 6.976905 27 H 7.487835 7.899710 8.210223 7.835740 7.810702 28 C 5.794956 6.284218 6.364946 6.388490 6.339647 29 H 6.365004 6.738282 6.880151 7.144528 7.178802 30 H 6.284353 6.921081 6.738384 6.788543 6.555442 31 C 4.344756 4.856647 4.905483 5.040499 5.054288 32 C 3.830865 4.023614 4.532032 4.714424 5.045469 33 C 3.829825 4.624523 4.188398 4.393079 4.135691 34 C 2.523618 2.595290 3.294960 3.559013 4.079004 35 H 4.690719 4.690110 5.433501 5.574614 6.005272 36 C 2.524591 3.455456 2.797551 3.135281 2.894301 37 H 4.687712 5.574407 4.925069 5.093862 4.630396 38 C 1.468130 2.133338 2.126737 2.497859 2.805487 39 H 2.741078 2.345922 3.553828 3.796450 4.549213 40 H 2.739221 3.819784 2.703813 3.068981 2.491844 6 7 8 9 10 6 H 0.000000 7 C 2.163276 0.000000 8 H 2.754382 1.122413 0.000000 9 H 2.292991 1.121794 1.806059 0.000000 10 C 3.386601 1.515675 2.167007 2.161132 0.000000 11 H 3.746209 2.156275 2.562452 3.086527 1.124935 12 H 3.529507 2.165823 3.097025 2.467038 1.121888 13 C 4.636673 2.524532 2.711598 2.823698 1.516156 14 H 4.965882 3.016178 3.379573 2.902149 2.165318 15 H 4.729722 2.586738 2.313282 2.857538 2.174820 16 C 5.860363 3.803602 3.909355 4.285320 2.508357 17 H 6.763149 4.666264 4.731730 4.964057 3.445328 18 H 5.955861 4.102494 4.448968 4.620601 2.617637 19 C 6.239574 4.238790 4.016735 4.963965 3.198615 20 H 5.439243 3.569786 3.226503 4.446112 2.804990 21 H 6.878923 4.811018 4.389494 5.428538 3.965933 22 C 7.240377 5.410008 5.289886 6.224880 4.241261 23 H 8.142631 6.224559 6.136042 6.929933 4.966133 24 H 6.945859 5.292742 5.378035 6.139489 4.021272 25 C 7.835516 6.157417 5.841760 7.085117 5.232424 26 H 7.809255 6.081600 5.574159 6.976748 5.353571 27 H 8.935043 7.239611 6.941948 8.141939 6.241823 28 C 7.488008 6.149234 5.891853 7.194183 5.370449 29 H 8.210374 6.966490 6.589540 8.029057 6.331601 30 H 7.900163 6.653010 6.563668 7.688315 5.732612 31 C 6.118667 4.968201 4.721740 6.062106 4.412741 32 C 5.696490 4.564678 4.026542 5.633830 4.393287 33 C 5.468667 4.621378 4.685207 5.709798 4.019993 34 C 4.436886 3.607761 3.034802 4.661120 3.869092 35 H 6.507791 5.264238 4.564753 6.267676 5.121718 36 C 4.151653 3.700754 3.884658 4.774301 3.466631 37 H 6.155220 5.350520 5.557195 6.387297 4.555325 38 C 3.437812 3.014793 2.886557 4.096799 3.306992 39 H 4.483014 3.753510 2.938488 4.673221 4.324490 40 H 3.971543 3.904216 4.346684 4.864409 3.674631 11 12 13 14 15 11 H 0.000000 12 H 1.804972 0.000000 13 C 2.169202 2.164954 0.000000 14 H 3.055650 2.345468 1.121611 0.000000 15 H 2.737345 3.060097 1.121967 1.803296 0.000000 16 C 2.553202 2.990309 1.518283 2.166508 2.165130 17 H 3.650378 3.805687 2.166571 2.361669 2.635638 18 H 2.490041 2.738399 2.165152 2.635637 3.081728 19 C 2.805466 3.967886 2.508242 3.445199 2.617510 20 H 2.244890 3.746198 2.553911 3.651120 2.492185 21 H 3.745525 4.807690 2.988463 3.804230 2.735534 22 C 3.572736 4.816303 3.804340 4.666469 4.102804 23 H 4.448690 5.433993 4.285295 4.963418 4.619455 24 H 3.230929 4.397096 3.911355 4.732946 4.450823 25 C 4.415662 5.944060 4.944249 5.919232 5.007003 26 H 4.647946 6.214693 4.936857 5.936031 4.745970 27 H 5.442353 6.884052 5.861088 6.763388 5.956247 28 C 4.358862 6.037800 5.506470 6.553395 5.630497 29 H 5.328845 7.061830 6.454791 7.526629 6.449770 30 H 4.681176 6.220394 5.962528 6.940709 6.271220 31 C 3.361732 5.133654 4.850137 5.939777 4.943885 32 C 3.533532 5.318560 4.760954 5.879122 4.540926 33 C 2.901184 4.489504 4.829549 5.825940 5.173404 34 C 3.187959 4.803092 4.518316 5.571146 4.239488 35 H 4.363432 6.116183 5.231420 6.339754 4.839123 36 C 2.496525 3.892252 4.617711 5.542835 4.935479 37 H 3.454262 4.816022 5.342804 6.255731 5.847538 38 C 2.600113 4.006842 4.386414 5.337339 4.399471 39 H 3.873872 5.323172 4.844611 5.837676 4.338909 40 H 2.847263 3.800010 5.002422 5.786474 5.474111 16 17 18 19 20 16 C 0.000000 17 H 1.121607 0.000000 18 H 1.121968 1.803314 0.000000 19 C 1.516131 2.165312 2.174758 0.000000 20 H 2.169092 3.056192 2.735777 1.124936 0.000000 21 H 2.164927 2.346402 3.060657 1.121886 1.804985 22 C 2.524466 3.014434 2.587570 1.515663 2.156329 23 H 2.823610 2.899712 2.859670 2.161110 3.086563 24 H 2.711560 3.377343 2.313580 2.167018 2.562481 25 C 3.867920 4.379597 4.036985 2.512912 2.680696 26 H 4.044960 4.495594 4.492870 2.542973 2.570701 27 H 4.636872 4.964743 4.730528 3.387078 3.746668 28 C 4.660129 5.411990 4.635282 3.419603 3.141966 29 H 5.656782 6.361707 5.720468 4.309181 3.973180 30 H 5.008197 5.744807 4.733303 3.987337 3.857462 31 C 4.385807 5.336150 4.398587 3.305568 2.597664 32 C 4.618972 5.543758 4.936294 3.466795 2.496933 33 C 4.515628 5.568052 4.236366 3.865813 3.182775 34 C 4.830522 5.826881 5.173939 4.019433 2.900581 35 H 5.004966 5.788729 5.476073 3.676372 2.850244 36 C 4.758162 5.876248 4.537720 4.389752 3.528061 37 H 4.840738 5.833201 4.334413 4.320596 3.868129 38 C 4.849175 5.938886 4.942629 4.410431 3.358217 39 H 5.344926 6.258031 5.849095 4.555745 3.455415 40 H 5.227561 6.335839 4.834731 5.117550 4.357290 21 22 23 24 25 21 H 0.000000 22 C 2.165857 0.000000 23 H 2.467073 1.121796 0.000000 24 H 3.097061 1.122409 1.806057 0.000000 25 C 2.808144 1.518018 2.167606 2.168616 0.000000 26 H 2.446422 2.171220 2.759506 3.045002 1.122269 27 H 3.530621 2.163223 2.293198 2.753548 1.122743 28 C 3.970045 2.549221 3.415674 2.584639 1.522878 29 H 4.666521 3.497291 4.252785 3.673778 2.157038 30 H 4.678956 2.846383 3.557581 2.502558 2.165405 31 C 4.004448 3.015342 4.097548 2.888896 2.497838 32 C 3.890388 3.702045 4.775073 3.887934 3.135454 33 C 4.799207 3.607501 4.661655 3.036561 3.558659 34 C 4.486360 4.622466 5.710379 4.688836 4.393006 35 H 3.799844 3.905922 4.865241 4.349849 3.069452 36 C 5.313757 4.564530 5.634212 4.028935 4.713979 37 H 5.319293 3.752610 4.673632 2.938760 3.795994 38 C 5.129137 4.968678 6.062536 4.725036 5.040170 39 H 4.813506 5.351915 6.387904 5.561072 5.093890 40 H 6.110924 5.263756 6.267965 4.566645 5.574079 26 27 28 29 30 26 H 0.000000 27 H 1.806633 0.000000 28 C 2.166094 2.149133 0.000000 29 H 2.448828 2.462043 1.125621 0.000000 30 H 3.091875 2.437867 1.124363 1.807819 0.000000 31 C 2.805021 3.437796 1.468131 2.126747 2.133353 32 C 2.893930 4.151505 2.524581 2.797343 3.455443 33 C 4.078132 4.436887 2.523632 3.295246 2.595401 34 C 4.134856 5.468417 3.829793 4.188303 4.624541 35 H 2.492101 3.971377 2.739213 2.703373 3.819726 36 C 5.044298 5.696362 3.830852 4.532285 4.023721 37 H 4.548391 4.483102 2.741106 3.554244 2.346073 38 C 5.053110 6.118432 4.344719 4.905561 4.856715 39 H 4.629683 6.154933 4.687676 4.924877 5.574411 40 H 6.004005 6.507690 4.690713 5.433827 4.690246 31 32 33 34 35 31 C 0.000000 32 C 1.440948 0.000000 33 C 1.440466 2.484643 0.000000 34 C 2.491703 1.432413 2.868292 0.000000 35 H 2.182603 1.073444 3.457036 2.175936 0.000000 36 C 2.491729 2.867498 1.432413 2.484635 3.940937 37 H 2.184130 3.458314 1.073521 3.941766 4.347974 38 C 2.885498 2.491729 2.491701 1.440462 3.461363 39 H 3.460270 2.174580 3.941767 1.073521 2.498852 40 H 3.461365 3.940938 2.175936 3.457028 5.014375 36 37 38 39 40 36 C 0.000000 37 H 2.174583 0.000000 38 C 1.440940 3.460267 0.000000 39 H 3.458307 5.015215 2.184130 0.000000 40 H 1.073445 2.498857 2.182596 4.347965 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6931067 0.4712615 0.3266868 Leave Link 202 at Fri May 8 17:11:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:11:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.169443938 ECS= 6.429171033 EG= 0.710277187 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.308892158 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.7487436666 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:11:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Fri May 8 17:11:12 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:11:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:11:13 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.371795560072314E-01 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.371795560072314E-01 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 7.68D-05 BMatP= 7.68D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.91D-04 MaxDP=2.08D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.374637646709743E-01 Delta-E= -0.000284208664 Rises=F Damp=F DIIS: error= 4.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.374637646709743E-01 IErMin= 2 ErrMin= 4.54D-04 ErrMax= 4.54D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 7.68D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 Coeff-Com: -0.591D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D+00 0.159D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=1.47D-03 DE=-2.84D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.375288053836584E-01 Delta-E= -0.000065040713 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.375288053836584E-01 IErMin= 3 ErrMin= 5.05D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D+00-0.610D+00 0.142D+01 Coeff: 0.193D+00-0.610D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=2.71D-04 DE=-6.50D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.375304592026851E-01 Delta-E= -0.000001653819 Rises=F Damp=F DIIS: error= 9.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.375304592026851E-01 IErMin= 4 ErrMin= 9.77D-06 ErrMax= 9.77D-06 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-01 0.276D+00-0.710D+00 0.152D+01 Coeff: -0.858D-01 0.276D+00-0.710D+00 0.152D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=5.14D-05 DE=-1.65D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.375305107081658E-01 Delta-E= -0.000000051505 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.375305107081658E-01 IErMin= 5 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 8.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-01-0.800D-01 0.212D+00-0.576D+00 0.142D+01 Coeff: 0.248D-01-0.800D-01 0.212D+00-0.576D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=1.19D-05 DE=-5.15D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.375305128357013E-01 Delta-E= -0.000000002128 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.375305128357013E-01 IErMin= 6 ErrMin= 3.84D-07 ErrMax= 3.84D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.221D-01-0.584D-01 0.164D+00-0.514D+00 0.139D+01 Coeff: -0.684D-02 0.221D-01-0.584D-01 0.164D+00-0.514D+00 0.139D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.23D-06 DE=-2.13D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.375305129060735E-01 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 6.47D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.375305129060735E-01 IErMin= 7 ErrMin= 6.47D-08 ErrMax= 6.47D-08 EMaxC= 1.00D-01 BMatC= 3.86D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.545D-02 0.144D-01-0.404D-01 0.133D+00-0.470D+00 Coeff-Com: 0.137D+01 Coeff: 0.169D-02-0.545D-02 0.144D-01-0.404D-01 0.133D+00-0.470D+00 Coeff: 0.137D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=3.71D-07 DE=-7.04D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.375305129110757E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.375305129110757E-01 IErMin= 8 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 1.89D-14 BMatP= 3.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03 0.760D-03-0.202D-02 0.565D-02-0.191D-01 0.803D-01 Coeff-Com: -0.390D+00 0.132D+01 Coeff: -0.235D-03 0.760D-03-0.202D-02 0.565D-02-0.191D-01 0.803D-01 Coeff: -0.390D+00 0.132D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.27D-09 MaxDP=8.94D-08 DE=-5.00D-12 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=6.27D-09 MaxDP=8.94D-08 DE=-5.00D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.375305129111E-01 A.U. after 9 cycles Convg = 0.6271D-08 -V/T = 0.9997 KE=-1.435023941259D+02 PE=-1.092868596277D+03 EE= 5.885847162235D+02 Leave Link 502 at Fri May 8 17:11:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:11:13 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:11:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:11:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.27976312D-02-2.47077233D-02 4.13554555D-02 Cartesian Forces: Max 0.055143852 RMS 0.015152192 Leave Link 716 at Fri May 8 17:11:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:11:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7522960417 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:11:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.068D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:11:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:11:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.049649988068 Leave Link 401 at Fri May 8 17:11:16 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:11:18 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000012 CU -0.000015 UV -0.000016 TOTAL -230.599215 ITN= 1 MaxIt= 64 E= -230.5991716210 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5992292870 DE=-5.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5992372391 DE=-7.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5992388481 DE=-1.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5992392538 DE=-4.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5992393718 DE=-1.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5992394098 DE=-3.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5992394231 DE=-1.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5992394279 DE=-4.85D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7610128782 ( 135) 0.9261976 ( 103) 0.1856210 ( 101)-0.1664926 ( 98)-0.1609950 ( 113)-0.1230313 ( 116)-0.1218926 ( 100) 0.0646689 ( 110)-0.0428868 ( 175)-0.0428800 ( 158)-0.0423399 ( 60) 0.0395820 ( 3)-0.0368061 ( 40)-0.0360960 ( 29)-0.0339358 ( 162)-0.0334974 ( 78) 0.0331459 ( 71) 0.0327314 ( 105) 0.0299345 ( 107) 0.0287623 ( 70)-0.0186217 ( 69) 0.0169446 ( 67) 0.0167479 ( 62)-0.0151931 ( 136)-0.0139603 ( 61)-0.0138767 ( 59)-0.0137685 ( 139)-0.0130999 ( 122)-0.0124145 ( 8) 0.0115389 ( 168) 0.0106685 ( 51) 0.0106418 ( 117)-0.0105975 ( 171) 0.0103511 ( 133) 0.0099316 ( 74)-0.0094557 ( 150)-0.0094023 ( 147) 0.0092370 ( 1) 0.0089327 ( 14) 0.0085594 ( 52)-0.0081917 ( 119) 0.0078865 ( 26) 0.0071173 ( 57)-0.0070707 ( 129)-0.0070383 ( 81) 0.0065467 ( 56)-0.0064517 ( 152) 0.0064273 ( 31)-0.0062491 ( 6) 0.0061735 ( 27)-0.0061011 ( ( 2) EIGENVALUE -230.5992394298 ( 82) 0.6185119 ( 151) 0.6104857 ( 36)-0.1804050 ( 163)-0.1796496 ( 102)-0.1468734 ( 161) 0.1433978 ( 115) 0.1268411 ( 35) 0.1249386 ( 160) 0.1058734 ( 75) 0.0968198 ( 140)-0.0930241 ( 166)-0.0882892 ( 167) 0.0878267 ( 73) 0.0796946 ( 12)-0.0793133 ( 137) 0.0774788 ( 10) 0.0761568 ( 173) 0.0761436 ( 7)-0.0745613 ( 72)-0.0553057 ( 134)-0.0548392 ( 120)-0.0469940 ( 118)-0.0468152 ( 128) 0.0438423 ( 47) 0.0434031 ( 46) 0.0433693 ( 125) 0.0429526 ( 142) 0.0330565 ( 17) 0.0268431 ( 144)-0.0236519 ( 65)-0.0233862 ( 18)-0.0220402 ( 77) 0.0217593 ( 109)-0.0180254 ( 58) 0.0161878 ( 13)-0.0157635 ( 132)-0.0156836 ( 164) 0.0146365 ( 104)-0.0145608 ( 43) 0.0140010 ( 50)-0.0135323 ( 130)-0.0132644 ( 53) 0.0130105 ( 44) 0.0119412 ( 91) 0.0116197 ( 4)-0.0115590 ( 131)-0.0114710 ( 20) 0.0114626 ( 37)-0.0114608 ( 121) 0.0109568 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.129919D+00 2 0.773138D-09 0.184137D+01 3 -0.413752D-08 -0.640234D-06 0.586158D+00 4 -0.333268D-06 0.113248D-08 0.558728D-09 0.143862D+01 5 -0.178698D-07 0.302844D-06 0.300714D-06 0.427534D-08 0.572275D+00 6 -0.380642D-07 -0.284017D-09 0.458395D-08 0.349567D-06 -0.129144D-08 6 6 0.143165D+01 MCSCF converged. Leave Link 510 at Fri May 8 17:11:36 2009, MaxMem= 157286400 cpu: 18.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:11:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417050 TIMES. Leave Link 702 at Fri May 8 17:11:40 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861287 KCalc= 0 KAssym= 615697 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:11:48 2009, MaxMem= 157286400 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.77955568D-02-3.59995619D-02 6.01599763D-02 Cartesian Forces: Max 0.013323983 RMS 0.002595411 Leave Link 716 at Fri May 8 17:11:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:11:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.601082243 ECS= 2.172397594 EG= 0.210257552 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.983737390 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 118.2681592242 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:11:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:11:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:11:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:11:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.538734549632522E-01 DIIS: error= 6.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.538734549632522E-01 IErMin= 1 ErrMin= 6.99D-04 ErrMax= 6.99D-04 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.93D-04 MaxDP=1.81D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.538000001073158E-01 Delta-E= -0.000073454856 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.538000001073158E-01 IErMin= 2 ErrMin= 3.07D-04 ErrMax= 3.07D-04 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: -0.587D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D+00 0.158D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=1.40D-03 DE=-7.35D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.537803029283594E-01 Delta-E= -0.000019697179 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.537803029283594E-01 IErMin= 3 ErrMin= 4.54D-05 ErrMax= 4.54D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D+00-0.799D+00 0.155D+01 Coeff: 0.247D+00-0.799D+00 0.155D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=3.44D-04 DE=-1.97D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.537793388849650E-01 Delta-E= -0.000000964043 Rises=F Damp=F DIIS: error= 6.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.537793388849650E-01 IErMin= 4 ErrMin= 6.89D-06 ErrMax= 6.89D-06 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D+00 0.389D+00-0.824D+00 0.155D+01 Coeff: -0.118D+00 0.389D+00-0.824D+00 0.155D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=7.28D-06 MaxDP=3.55D-05 DE=-9.64D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.537793230993771E-01 Delta-E= -0.000000015786 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.537793230993771E-01 IErMin= 5 ErrMin= 5.76D-07 ErrMax= 5.76D-07 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-01-0.115D+00 0.245D+00-0.509D+00 0.134D+01 Coeff: 0.348D-01-0.115D+00 0.245D+00-0.509D+00 0.134D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=6.52D-07 MaxDP=2.54D-06 DE=-1.58D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.537793229231340E-01 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.537793229231340E-01 IErMin= 6 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 3.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.422D-01-0.902D-01 0.191D+00-0.583D+00 0.145D+01 Coeff: -0.128D-01 0.422D-01-0.902D-01 0.191D+00-0.583D+00 0.145D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=7.34D-07 DE=-1.76D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.537793229133285E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.537793229133285E-01 IErMin= 7 ErrMin= 3.71D-08 ErrMax= 3.71D-08 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-02-0.201D-01 0.430D-01-0.913D-01 0.284D+00-0.875D+00 Coeff-Com: 0.165D+01 Coeff: 0.611D-02-0.201D-01 0.430D-01-0.913D-01 0.284D+00-0.875D+00 Coeff: 0.165D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=3.14D-07 DE=-9.81D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.537793229124475E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.17D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.537793229124475E-01 IErMin= 8 ErrMin= 8.17D-09 ErrMax= 8.17D-09 EMaxC= 1.00D-01 BMatC= 6.13D-15 BMatP= 1.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.607D-02-0.130D-01 0.276D-01-0.868D-01 0.284D+00 Coeff-Com: -0.657D+00 0.144D+01 Coeff: -0.184D-02 0.607D-02-0.130D-01 0.276D-01-0.868D-01 0.284D+00 Coeff: -0.657D+00 0.144D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=7.94D-08 DE=-8.81D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.537793229124475E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.91D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.537793229124475E-01 IErMin= 9 ErrMin= 3.91D-09 ErrMax= 3.91D-09 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 6.13D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.104D-02 0.221D-02-0.475D-02 0.154D-01-0.574D-01 Coeff-Com: 0.181D+00-0.870D+00 0.173D+01 Coeff: 0.314D-03-0.104D-02 0.221D-02-0.475D-02 0.154D-01-0.574D-01 Coeff: 0.181D+00-0.870D+00 0.173D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=4.84D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.537793229126180E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.63D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= 0.537793229124475E-01 IErMin=10 ErrMin= 1.63D-09 ErrMax= 1.63D-09 EMaxC= 1.00D-01 BMatC= 2.74D-16 BMatP= 1.39D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.400D-03 0.852D-03-0.178D-02 0.534D-02-0.141D-01 Coeff-Com: 0.727D-02 0.274D+00-0.116D+01 0.189D+01 Coeff: 0.122D-03-0.400D-03 0.852D-03-0.178D-02 0.534D-02-0.141D-01 Coeff: 0.727D-02 0.274D+00-0.116D+01 0.189D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=6.10D-09 MaxDP=2.86D-08 DE= 1.71D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=6.10D-09 MaxDP=2.86D-08 DE= 1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.537793229126E-01 A.U. after 11 cycles Convg = 0.6104D-08 -V/T = 1.0011 KE=-4.945756563373D+01 PE=-1.664451763130D+02 EE= 9.768836204537D+01 Leave Link 502 at Fri May 8 17:11:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:11:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:11:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:11:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.98938107D-02-3.75736385D-02 6.27985378D-02 Cartesian Forces: Max 0.068713410 RMS 0.016995918 Leave Link 716 at Fri May 8 17:11:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.053779322913 ONIOM: gridpoint 2 method: high system: model energy: -230.599239429765 ONIOM: gridpoint 3 method: low system: real energy: -0.037530512911 ONIOM: extrapolated energy = -230.690549265588 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.06993772D-02-2.31336468D-02 3.87168940D-02 ONIOM: Dipole moment (Debye): X= 0.0780 Y= -0.0588 Z= 0.0984 Tot= 0.1387 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:11:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.06993772D-02-2.31336468D-02 3.87168940D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202041 -0.000653739 0.000131944 2 1 0.000074147 -0.000089898 0.000083681 3 1 -0.000108338 -0.000016545 0.000074703 4 6 -0.000030763 0.000154425 -0.000027242 5 1 0.000005941 0.000054467 0.000088523 6 1 0.000024136 0.000091751 -0.000034969 7 6 0.000028798 0.000007999 -0.000133691 8 1 0.000024842 -0.000061531 -0.000007614 9 1 0.000017029 0.000069786 -0.000092570 10 6 -0.000183201 -0.000082149 0.000005666 11 1 -0.000083814 -0.000030152 -0.000093324 12 1 -0.000034364 0.000073817 0.000031997 13 6 -0.000100375 -0.000108541 0.000053692 14 1 -0.000063948 0.000057871 -0.000105951 15 1 0.000033529 0.000011353 0.000015694 16 6 0.000131137 0.000084270 -0.000018272 17 1 -0.000091679 0.000056318 -0.000084225 18 1 -0.000002740 -0.000031891 0.000022041 19 6 0.000110630 0.000135284 -0.000098509 20 1 -0.000029903 0.000117061 -0.000046276 21 1 0.000005834 -0.000047961 -0.000071048 22 6 -0.000124539 0.000060136 0.000015011 23 1 -0.000111704 0.000003151 -0.000028415 24 1 0.000013718 0.000031834 0.000057137 25 6 -0.000086647 -0.000068024 -0.000120433 26 1 0.000042685 -0.000090839 -0.000028879 27 1 -0.000079575 -0.000047954 -0.000035479 28 6 0.000490684 0.000433806 0.000235247 29 1 0.000105948 0.000017585 -0.000077464 30 1 0.000083690 -0.000028519 0.000114503 31 6 0.000010251 -0.000003245 0.000186935 32 6 0.000003552 0.000018732 0.000224284 33 6 0.000050239 -0.000047522 -0.000164773 34 6 -0.000126889 0.000104870 0.000067928 35 1 -0.000059766 0.000170572 0.000085025 36 6 0.000169040 -0.000147453 -0.000009049 37 1 0.000126438 0.000016209 -0.000165662 38 6 0.000145630 -0.000112123 0.000009254 39 1 -0.000186124 0.000028493 0.000090390 40 1 0.000008511 -0.000131701 -0.000149810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653739 RMS 0.000123628 Leave Link 716 at Fri May 8 17:11:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000635665 RMS 0.000137130 Search for a local minimum. Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13713D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.05D-05 DEPred=-4.10D-05 R= 9.88D-01 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0970D-01 Trust test= 9.88D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00308 0.00519 0.00541 0.00542 0.00612 Eigenvalues --- 0.00867 0.01091 0.01101 0.01671 0.01881 Eigenvalues --- 0.01932 0.01986 0.02064 0.02095 0.02116 Eigenvalues --- 0.02122 0.02170 0.02807 0.03512 0.03645 Eigenvalues --- 0.03713 0.03739 0.03802 0.03889 0.04563 Eigenvalues --- 0.04734 0.04816 0.04884 0.04927 0.04978 Eigenvalues --- 0.04988 0.05007 0.05378 0.05382 0.06262 Eigenvalues --- 0.06508 0.06770 0.07128 0.08220 0.08221 Eigenvalues --- 0.08272 0.08273 0.08425 0.08431 0.08569 Eigenvalues --- 0.08580 0.08752 0.09480 0.09590 0.09683 Eigenvalues --- 0.12112 0.12174 0.12192 0.12249 0.12302 Eigenvalues --- 0.12512 0.12866 0.13732 0.14977 0.15954 Eigenvalues --- 0.15955 0.15982 0.15984 0.19942 0.21904 Eigenvalues --- 0.21922 0.21947 0.21964 0.22262 0.22871 Eigenvalues --- 0.23986 0.24066 0.24208 0.29729 0.29869 Eigenvalues --- 0.30119 0.30401 0.30554 0.30627 0.30664 Eigenvalues --- 0.30765 0.30912 0.31090 0.31091 0.31095 Eigenvalues --- 0.31150 0.31163 0.31310 0.31312 0.31319 Eigenvalues --- 0.31323 0.31338 0.31344 0.31373 0.31375 Eigenvalues --- 0.31381 0.31384 0.31400 0.31402 0.31414 Eigenvalues --- 0.31417 0.34939 0.35289 0.36482 0.36485 Eigenvalues --- 0.36489 0.36961 0.41265 0.41574 0.44700 Eigenvalues --- 0.45717 0.45801 0.51533 0.548731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.98539643D-06. DIIS coeffs: 1.00390 0.02691 -0.03081 Iteration 1 RMS(Cart)= 0.00965085 RMS(Int)= 0.00004069 Iteration 2 RMS(Cart)= 0.00005524 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12474 -0.00002 0.00000 0.00026 0.00026 2.12501 R2 2.12712 -0.00002 0.00002 0.00050 0.00052 2.12764 R3 2.87780 -0.00051 -0.00007 -0.00080 -0.00087 2.87693 R4 2.77436 0.00064 -0.00033 0.00190 0.00156 2.77592 R5 2.12078 -0.00007 0.00000 -0.00009 -0.00009 2.12069 R6 2.12167 -0.00009 0.00001 -0.00023 -0.00021 2.12146 R7 2.86866 -0.00042 -0.00008 -0.00060 -0.00068 2.86798 R8 2.12105 -0.00006 -0.00001 -0.00011 -0.00011 2.12094 R9 2.11988 -0.00011 0.00001 -0.00033 -0.00032 2.11956 R10 2.86421 -0.00031 -0.00005 -0.00037 -0.00041 2.86380 R11 2.12582 0.00004 0.00002 0.00015 0.00016 2.12598 R12 2.12006 -0.00009 0.00001 -0.00025 -0.00024 2.11982 R13 2.86512 -0.00005 -0.00003 0.00012 0.00009 2.86521 R14 2.11954 -0.00012 0.00001 -0.00036 -0.00035 2.11918 R15 2.12021 -0.00001 0.00000 0.00006 0.00006 2.12027 R16 2.86914 0.00012 -0.00006 0.00058 0.00052 2.86966 R17 2.11953 -0.00012 0.00001 -0.00036 -0.00035 2.11918 R18 2.12021 -0.00001 0.00000 0.00006 0.00006 2.12027 R19 2.86507 -0.00005 -0.00003 0.00012 0.00010 2.86517 R20 2.12582 0.00004 0.00002 0.00014 0.00016 2.12598 R21 2.12006 -0.00009 0.00001 -0.00025 -0.00024 2.11982 R22 2.86419 -0.00031 -0.00005 -0.00037 -0.00041 2.86378 R23 2.11989 -0.00011 0.00001 -0.00033 -0.00032 2.11957 R24 2.12105 -0.00006 -0.00001 -0.00011 -0.00011 2.12093 R25 2.86864 -0.00042 -0.00008 -0.00060 -0.00068 2.86796 R26 2.12078 -0.00007 0.00000 -0.00009 -0.00010 2.12068 R27 2.12168 -0.00009 0.00001 -0.00022 -0.00020 2.12147 R28 2.87782 -0.00051 -0.00007 -0.00081 -0.00089 2.87693 R29 2.12712 -0.00002 0.00002 0.00051 0.00053 2.12764 R30 2.12474 -0.00002 0.00000 0.00026 0.00026 2.12500 R31 2.77437 0.00063 -0.00033 0.00189 0.00155 2.77591 R32 2.72300 0.00042 -0.00015 0.00026 0.00011 2.72311 R33 2.72209 0.00049 -0.00015 0.00040 0.00025 2.72233 R34 2.70687 0.00043 -0.00013 0.00013 0.00000 2.70686 R35 2.02852 0.00019 -0.00005 0.00023 0.00018 2.02869 R36 2.70687 0.00043 -0.00013 0.00013 0.00000 2.70686 R37 2.02866 0.00020 -0.00005 0.00025 0.00020 2.02886 R38 2.72208 0.00049 -0.00015 0.00040 0.00024 2.72232 R39 2.02866 0.00020 -0.00005 0.00025 0.00020 2.02886 R40 2.72298 0.00042 -0.00015 0.00026 0.00011 2.72309 R41 2.02852 0.00019 -0.00005 0.00023 0.00018 2.02869 A1 1.86623 -0.00003 0.00003 -0.00060 -0.00058 1.86565 A2 1.89951 0.00000 0.00006 -0.00089 -0.00082 1.89869 A3 1.92063 0.00010 -0.00005 0.00091 0.00086 1.92149 A4 1.88721 0.00000 -0.00004 -0.00062 -0.00066 1.88655 A5 1.91027 0.00010 -0.00003 0.00110 0.00109 1.91136 A6 1.97650 -0.00018 0.00003 0.00003 0.00003 1.97653 A7 1.90254 0.00007 -0.00003 -0.00002 -0.00005 1.90249 A8 1.87957 0.00005 0.00005 0.00060 0.00066 1.88022 A9 1.98829 -0.00021 -0.00009 -0.00175 -0.00185 1.98644 A10 1.87040 -0.00001 0.00003 0.00038 0.00041 1.87081 A11 1.91521 0.00002 0.00000 0.00006 0.00006 1.91528 A12 1.90397 0.00009 0.00005 0.00085 0.00091 1.90488 A13 1.91151 0.00007 -0.00001 -0.00013 -0.00014 1.91138 A14 1.91083 0.00004 0.00006 0.00077 0.00084 1.91166 A15 1.95222 -0.00019 -0.00011 -0.00095 -0.00107 1.95115 A16 1.87056 -0.00003 0.00002 -0.00014 -0.00013 1.87043 A17 1.91210 0.00005 -0.00002 -0.00032 -0.00034 1.91176 A18 1.90480 0.00007 0.00007 0.00081 0.00088 1.90569 A19 1.89515 -0.00001 -0.00005 -0.00059 -0.00064 1.89451 A20 1.91103 0.00001 0.00002 0.00016 0.00018 1.91121 A21 1.96784 -0.00012 -0.00007 -0.00029 -0.00035 1.96750 A22 1.86578 -0.00003 0.00002 -0.00029 -0.00026 1.86551 A23 1.91193 0.00013 0.00005 0.00087 0.00091 1.91284 A24 1.90929 0.00001 0.00003 0.00013 0.00016 1.90945 A25 1.91006 -0.00014 0.00006 -0.00069 -0.00063 1.90943 A26 1.92258 -0.00004 -0.00003 0.00029 0.00026 1.92284 A27 1.94618 0.00029 -0.00006 0.00041 0.00034 1.94653 A28 1.86717 0.00005 0.00001 -0.00003 -0.00002 1.86716 A29 1.90916 -0.00010 0.00003 -0.00003 0.00001 1.90917 A30 1.90695 -0.00007 -0.00001 0.00003 0.00003 1.90697 A31 1.90925 -0.00010 0.00003 -0.00004 -0.00001 1.90924 A32 1.90698 -0.00007 -0.00001 0.00003 0.00002 1.90700 A33 1.94607 0.00029 -0.00006 0.00042 0.00036 1.94644 A34 1.86720 0.00005 0.00001 -0.00003 -0.00002 1.86718 A35 1.91009 -0.00014 0.00006 -0.00070 -0.00064 1.90945 A36 1.92253 -0.00004 -0.00003 0.00030 0.00027 1.92280 A37 1.91181 0.00013 0.00005 0.00089 0.00093 1.91274 A38 1.90929 0.00001 0.00003 0.00013 0.00016 1.90944 A39 1.96780 -0.00011 -0.00007 -0.00028 -0.00034 1.96746 A40 1.86580 -0.00003 0.00002 -0.00030 -0.00027 1.86553 A41 1.89523 -0.00001 -0.00005 -0.00059 -0.00064 1.89460 A42 1.91109 0.00001 0.00002 0.00014 0.00016 1.91126 A43 1.90478 0.00007 0.00007 0.00079 0.00087 1.90565 A44 1.91213 0.00005 -0.00002 -0.00031 -0.00033 1.91180 A45 1.95227 -0.00019 -0.00011 -0.00094 -0.00107 1.95120 A46 1.87056 -0.00003 0.00002 -0.00014 -0.00013 1.87043 A47 1.91077 0.00004 0.00006 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D79 3.11455 0.00000 0.00030 0.01025 0.01054 3.12509 D80 -1.14738 -0.00003 0.00034 0.00873 0.00906 -1.13832 D81 0.99462 -0.00002 0.00034 0.00927 0.00960 1.00422 D82 0.96917 0.00007 0.00038 0.01139 0.01177 0.98094 D83 2.99042 0.00004 0.00042 0.00986 0.01029 3.00071 D84 -1.15076 0.00005 0.00042 0.01041 0.01082 -1.13993 D85 -1.05453 0.00002 0.00033 0.01063 0.01096 -1.04356 D86 0.96672 -0.00001 0.00038 0.00911 0.00949 0.97621 D87 3.10873 0.00000 0.00038 0.00965 0.01002 3.11875 D88 1.12391 -0.00008 -0.00018 -0.00808 -0.00827 1.11563 D89 -1.96512 -0.00012 -0.00041 -0.01124 -0.01166 -1.97678 D90 -0.98298 -0.00004 -0.00013 -0.00811 -0.00825 -0.99123 D91 2.21118 -0.00008 -0.00036 -0.01127 -0.01163 2.19955 D92 -3.02902 -0.00013 -0.00012 -0.00854 -0.00867 -3.03769 D93 0.16515 -0.00016 -0.00035 -0.01171 -0.01206 0.15308 D94 -2.97309 -0.00008 0.00009 0.00198 0.00208 -2.97101 D95 0.09450 -0.00002 0.00002 0.00197 0.00199 0.09649 D96 0.11657 -0.00004 0.00031 0.00513 0.00544 0.12202 D97 -3.09903 0.00003 0.00024 0.00512 0.00535 -3.09367 D98 2.99633 0.00008 0.00005 -0.00077 -0.00073 2.99561 D99 -0.09798 0.00001 -0.00006 -0.00247 -0.00253 -0.10051 D100 -0.09335 0.00004 -0.00017 -0.00393 -0.00410 -0.09745 D101 3.09552 -0.00003 -0.00028 -0.00562 -0.00591 3.08962 D102 -0.02329 0.00000 -0.00014 -0.00122 -0.00136 -0.02464 D103 3.07123 0.00007 -0.00003 0.00045 0.00042 3.07164 D104 -3.09080 -0.00007 -0.00007 -0.00119 -0.00126 -3.09206 D105 0.00371 0.00000 0.00004 0.00047 0.00052 0.00423 D106 -0.02323 0.00000 -0.00014 -0.00121 -0.00135 -0.02459 D107 -3.09084 -0.00007 -0.00007 -0.00117 -0.00123 -3.09207 D108 3.07118 0.00007 -0.00003 0.00047 0.00044 3.07162 D109 0.00357 0.00000 0.00004 0.00052 0.00056 0.00414 D110 2.99670 0.00008 0.00005 -0.00085 -0.00081 2.99589 D111 -0.09330 0.00004 -0.00017 -0.00393 -0.00410 -0.09740 D112 -0.09772 0.00001 -0.00006 -0.00253 -0.00259 -0.10031 D113 3.09548 -0.00003 -0.00028 -0.00560 -0.00589 3.08959 D114 -2.97345 -0.00008 0.00009 0.00205 0.00215 -2.97130 D115 0.11652 -0.00004 0.00031 0.00512 0.00544 0.12196 D116 0.09423 -0.00002 0.00001 0.00202 0.00204 0.09627 D117 -3.09899 0.00003 0.00024 0.00509 0.00533 -3.09366 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.038653 0.001800 NO RMS Displacement 0.009643 0.001200 NO Predicted change in Energy=-1.566580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:11:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.220462 5.975948 0.403625 2 1 0 5.354374 6.160110 1.096797 3 1 0 5.785864 5.668956 -0.588608 4 6 0 7.039893 4.811096 0.941562 5 1 0 7.815069 4.527649 0.181209 6 1 0 6.350670 3.932383 1.056149 7 6 0 7.708791 5.095957 2.273760 8 1 0 7.138277 5.895879 2.816271 9 1 0 7.677487 4.175218 2.913523 10 6 0 9.149594 5.531666 2.098105 11 1 0 9.181868 6.365376 1.343414 12 1 0 9.748101 4.683664 1.672635 13 6 0 9.783811 5.994889 3.395052 14 1 0 10.222594 5.112947 3.931000 15 1 0 9.004166 6.434718 4.071503 16 6 0 10.870839 7.025778 3.146734 17 1 0 11.561768 7.058319 4.029425 18 1 0 11.484424 6.710857 2.261734 19 6 0 10.286410 8.405201 2.913414 20 1 0 9.273815 8.309508 2.432622 21 1 0 10.131710 8.916138 3.900001 22 6 0 11.161031 9.269463 2.027602 23 1 0 12.122827 9.489317 2.561143 24 1 0 11.422068 8.705536 1.092982 25 6 0 10.476162 10.572624 1.658809 26 1 0 9.721328 10.839755 2.445092 27 1 0 11.238878 11.396108 1.637658 28 6 0 9.788337 10.542912 0.300965 29 1 0 9.301082 11.544077 0.133921 30 1 0 10.569998 10.422459 -0.498412 31 6 0 8.780002 9.481024 0.184917 32 6 0 7.605193 9.495453 1.019252 33 6 0 8.982541 8.379888 -0.721613 34 6 0 6.731904 8.360627 1.055798 35 1 0 7.421581 10.332219 1.666239 36 6 0 8.092109 7.257966 -0.706623 37 1 0 9.828153 8.379509 -1.383137 38 6 0 7.003652 7.207393 0.236341 39 1 0 5.894924 8.354503 1.728185 40 1 0 8.275977 6.421007 -1.353288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124505 0.000000 3 H 1.125898 1.807762 0.000000 4 C 1.522407 2.164465 2.156370 0.000000 5 H 2.165597 3.091642 2.452116 1.122220 0.000000 6 H 2.149162 2.440701 2.457624 1.122629 1.806745 7 C 2.546941 2.839179 3.495586 1.517670 2.170953 8 H 2.582567 2.491729 3.670656 2.168171 3.045267 9 H 3.415426 3.554876 4.251401 2.167833 2.758384 10 C 3.412984 3.975079 4.307198 2.511504 2.542341 11 H 3.131259 3.840919 3.968697 2.676813 2.568287 12 H 3.965428 4.670794 4.667263 2.808041 2.446488 13 C 4.652574 4.992913 5.653261 3.866531 4.044444 14 H 5.404091 5.729644 6.357718 4.376922 4.494406 15 H 4.627396 4.716488 5.714936 4.036217 4.492800 16 C 5.500253 5.948361 6.453736 4.944061 4.936873 17 H 6.545799 6.923786 7.524468 5.918805 5.937239 18 H 5.630448 6.264017 6.456283 5.010568 4.749647 19 C 5.360246 5.715375 6.325038 5.229308 5.348634 20 H 4.345721 4.665443 5.316592 4.410505 4.636729 21 H 6.013918 6.186807 7.041177 5.929845 6.201215 22 C 6.155791 6.652198 6.978584 6.167682 6.090110 23 H 7.199760 7.683741 8.041964 7.095422 6.988491 24 H 5.914606 6.579979 6.619318 5.864559 5.594329 25 C 6.388732 6.783719 7.148129 6.746673 6.768046 26 H 6.330898 6.541198 7.171358 6.767232 6.971490 27 H 7.489023 7.895289 8.215345 7.840817 7.811494 28 C 5.796329 6.285088 6.369190 6.388899 6.331787 29 H 6.369224 6.744682 6.884465 7.148306 7.172219 30 H 6.285188 6.922069 6.744766 6.783993 6.542194 31 C 4.345645 4.857461 4.908673 5.040706 5.046487 32 C 3.831891 4.024514 4.531805 4.718983 5.042365 33 C 3.830687 4.625756 4.193517 4.390479 4.125266 34 C 2.524598 2.596448 3.293047 3.564699 4.077974 35 H 4.691905 4.690853 5.431936 5.581544 6.004430 36 C 2.525724 3.457283 2.803150 3.132227 2.884377 37 H 4.688823 5.575886 4.931377 5.090402 4.619146 38 C 1.468954 2.134784 2.128459 2.498177 2.800441 39 H 2.741889 2.346531 3.548463 3.805978 4.552462 40 H 2.740431 3.821877 2.711269 3.063666 2.480306 6 7 8 9 10 6 H 0.000000 7 C 2.163556 0.000000 8 H 2.752030 1.122354 0.000000 9 H 2.295485 1.121623 1.805790 0.000000 10 C 3.387824 1.515457 2.166520 2.161471 0.000000 11 H 3.744016 2.155672 2.562421 3.086292 1.125021 12 H 3.533697 2.165669 3.096538 2.466934 1.121759 13 C 4.637979 2.524100 2.709915 2.824831 1.516205 14 H 4.964906 3.010970 3.371738 2.896923 2.164754 15 H 4.732343 2.588852 2.312465 2.864669 2.175074 16 C 5.862726 3.805895 3.913809 4.286907 2.508919 17 H 6.765159 4.666760 4.731837 4.964387 3.446628 18 H 5.960602 4.106512 4.456534 4.620288 2.620819 19 C 6.240639 4.243156 4.027019 4.969832 3.195979 20 H 5.440466 3.577911 3.245507 4.457789 2.800667 21 H 6.871795 4.807179 4.388289 5.428873 3.958033 22 C 7.250360 5.421873 5.309014 6.234683 4.245230 23 H 8.152442 6.234413 6.150092 6.937209 4.971672 24 H 6.964440 5.311471 5.405069 6.153051 4.030864 25 C 7.840643 6.166878 5.861156 7.094624 5.231063 26 H 7.810396 6.088586 5.590335 6.986613 5.350055 27 H 8.940913 7.249692 6.961076 8.151846 6.242499 28 C 7.489122 6.155140 5.911388 7.199214 5.361930 29 H 8.215431 6.978004 6.616258 8.041289 6.326930 30 H 7.895598 6.651546 6.576759 7.683485 5.716581 31 C 6.119486 4.973888 4.740523 6.067323 4.403897 32 C 5.702888 4.576034 4.050213 5.647866 4.388702 33 C 5.465114 4.623731 4.699812 5.709345 4.011369 34 C 4.444624 3.618813 3.056041 4.675780 3.864537 35 H 6.517435 5.279205 4.591726 6.287278 5.120336 36 C 4.147225 3.701877 3.895621 4.772914 3.459029 37 H 6.149791 5.352224 5.571255 6.384569 4.548593 38 C 3.438628 3.017691 2.897281 4.100664 3.298378 39 H 4.496052 3.769070 2.962211 4.695634 4.324133 40 H 3.963009 3.902938 4.353773 4.858748 3.669638 11 12 13 14 15 11 H 0.000000 12 H 1.804760 0.000000 13 C 2.169980 2.165019 0.000000 14 H 3.057334 2.347263 1.121424 0.000000 15 H 2.734750 3.061731 1.121999 1.803160 0.000000 16 C 2.557482 2.986470 1.518560 2.166614 2.165414 17 H 3.654962 3.805631 2.166666 2.363799 2.632865 18 H 2.502885 2.733379 2.165434 2.632865 3.082725 19 C 2.801036 3.959690 2.508822 3.446519 2.620711 20 H 2.230354 3.734872 2.558091 3.655588 2.504692 21 H 3.734263 4.798140 2.984912 3.804403 2.730973 22 C 3.580353 4.811645 3.806507 4.666928 4.106748 23 H 4.459945 5.433513 4.286891 4.963870 4.619287 24 H 3.249241 4.394726 3.915485 4.732841 4.458078 25 C 4.413118 5.933811 4.944649 5.919056 5.011001 26 H 4.639481 6.204423 4.937515 5.937636 4.750147 27 H 5.442990 6.876084 5.863346 6.765380 5.960951 28 C 4.348139 6.017797 5.500719 6.546011 5.631087 29 H 5.319401 7.045049 6.454571 7.525053 6.457419 30 H 4.666814 6.190535 5.948154 6.923243 6.264027 31 C 3.348264 5.115191 4.844145 5.932479 4.943256 32 C 3.519711 5.307756 4.758650 5.876685 4.543287 33 C 2.891768 4.469963 4.824643 5.818714 5.172824 34 C 3.172708 4.795622 4.514749 5.567686 4.238723 35 H 4.351858 6.108920 5.232720 6.341578 4.845656 36 C 2.487356 3.876881 4.613129 5.536029 4.933566 37 H 3.450869 4.796188 5.340362 6.250285 5.849296 38 C 2.584421 3.995516 4.379145 5.329053 4.394036 39 H 3.861176 5.322134 4.844550 5.838562 4.340979 40 H 2.845335 3.787046 5.000187 5.781353 5.473463 16 17 18 19 20 16 C 0.000000 17 H 1.121421 0.000000 18 H 1.122001 1.803176 0.000000 19 C 1.516181 2.164743 2.175024 0.000000 20 H 2.169886 3.057774 2.733438 1.125019 0.000000 21 H 2.164990 2.348043 3.062191 1.121758 1.804767 22 C 2.524043 3.009492 2.589569 1.515445 2.155723 23 H 2.824786 2.894891 2.866539 2.161442 3.086315 24 H 2.709860 3.369798 2.312708 2.166540 2.562512 25 C 3.866499 4.375923 4.036503 2.511525 2.676961 26 H 4.044762 4.494061 4.493320 2.542773 2.569547 27 H 4.638162 4.963992 4.733006 3.388255 3.744401 28 C 4.651929 5.402671 4.626659 3.412151 3.129982 29 H 5.652982 6.356703 5.714419 4.306853 3.968274 30 H 4.991497 5.727334 4.714931 3.973702 3.838699 31 C 4.378606 5.328035 4.393278 3.297173 2.582339 32 C 4.614100 5.536718 4.934184 3.459107 2.487645 33 C 4.512581 5.565187 4.236206 3.861882 3.168436 34 C 4.825414 5.819454 5.173246 4.010890 2.891292 35 H 5.002180 5.783097 5.474995 3.670979 2.847713 36 C 4.756428 5.874397 4.540734 4.385860 3.515256 37 H 4.841437 5.834962 4.337363 4.320996 3.856450 38 C 4.843398 5.931790 4.942275 4.402041 3.345437 39 H 5.342052 6.252113 5.850534 4.548899 3.451834 40 H 5.229651 6.338468 4.842161 5.116992 4.346864 21 22 23 24 25 21 H 0.000000 22 C 2.165691 0.000000 23 H 2.466905 1.121629 0.000000 24 H 3.096568 1.122350 1.805789 0.000000 25 C 2.808119 1.517657 2.167779 2.168160 0.000000 26 H 2.446524 2.170912 2.757598 3.045588 1.122217 27 H 3.534723 2.163500 2.295657 2.751255 1.122635 28 C 3.964513 2.547006 3.415891 2.583083 1.522408 29 H 4.666836 3.495612 4.251551 3.670925 2.156343 30 H 4.669811 2.838920 3.555687 2.491261 2.164477 31 C 3.993502 3.018202 4.101341 2.899392 2.498181 32 C 3.875256 3.702948 4.773519 3.898453 3.132378 33 C 4.792438 3.618749 4.676399 3.057792 3.564464 34 C 4.467300 4.624668 5.709821 4.702977 4.390447 35 H 3.786790 3.904295 4.859326 4.356446 3.064036 36 C 5.303818 4.576067 5.648354 4.052488 4.718679 37 H 5.318991 3.768517 4.696226 2.962772 3.805668 38 C 5.111454 4.974390 6.067770 4.743487 5.040489 39 H 4.794014 5.353381 6.385013 5.574587 5.090443 40 H 6.104626 5.278983 6.287730 4.593604 5.581171 26 27 28 29 30 26 H 0.000000 27 H 1.806775 0.000000 28 C 2.165614 2.149130 0.000000 29 H 2.452383 2.457269 1.125900 0.000000 30 H 3.091697 2.440941 1.124503 1.807767 0.000000 31 C 2.800114 3.438615 1.468950 2.128453 2.134789 32 C 2.884128 4.147117 2.525713 2.802982 3.457269 33 C 4.077348 4.444637 2.524609 3.293250 2.596523 34 C 4.124667 5.464936 3.830656 4.193434 4.625764 35 H 2.480533 3.962882 2.740420 2.710926 3.821831 36 C 5.041515 5.702809 3.831879 4.531983 4.024587 37 H 4.551874 4.496133 2.741915 3.548768 2.346639 38 C 5.045632 6.119327 4.345611 4.908717 4.857503 39 H 4.618636 6.149585 4.688790 4.931223 5.575884 40 H 6.003504 6.517374 4.691896 5.432170 4.690944 31 32 33 34 35 31 C 0.000000 32 C 1.441007 0.000000 33 C 1.440596 2.484388 0.000000 34 C 2.491673 1.432411 2.867914 0.000000 35 H 2.182695 1.073537 3.456881 2.176113 0.000000 36 C 2.491992 2.867417 1.432411 2.484381 3.940953 37 H 2.184204 3.458086 1.073627 3.941513 4.347799 38 C 2.885734 2.491991 2.491670 1.440592 3.461764 39 H 3.460404 2.174712 3.941513 1.073627 2.499175 40 H 3.461765 3.940953 2.176111 3.456874 5.014490 36 37 38 39 40 36 C 0.000000 37 H 2.174714 0.000000 38 C 1.440999 3.460401 0.000000 39 H 3.458078 5.015101 2.184201 0.000000 40 H 1.073538 2.499174 2.182689 4.347791 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6946091 0.4707020 0.3267524 Leave Link 202 at Fri May 8 17:11:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:11:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.239957750 ECS= 6.429147510 EG= 0.710162778 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.379268038 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.8191195466 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:11:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Fri May 8 17:11:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:11:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:11:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.370728507039075E-01 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.370728507039075E-01 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.23D-04 MaxDP=2.80D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.374699175724800E-01 Delta-E= -0.000397066869 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.374699175724800E-01 IErMin= 2 ErrMin= 5.15D-04 ErrMax= 5.15D-04 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 Coeff-Com: -0.601D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.598D+00 0.160D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=2.03D-03 DE=-3.97D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.375581527085842E-01 Delta-E= -0.000088235136 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.375581527085842E-01 IErMin= 3 ErrMin= 5.47D-05 ErrMax= 5.47D-05 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00-0.561D+00 0.138D+01 Coeff: 0.182D+00-0.561D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=2.75D-04 DE=-8.82D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.375597443988909E-01 Delta-E= -0.000001591690 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.375597443988909E-01 IErMin= 4 ErrMin= 8.34D-06 ErrMax= 8.34D-06 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-01 0.227D+00-0.615D+00 0.146D+01 Coeff: -0.726D-01 0.227D+00-0.615D+00 0.146D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=3.43D-05 DE=-1.59D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.375597863071562E-01 Delta-E= -0.000000041908 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.375597863071562E-01 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 7.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-01-0.666D-01 0.184D+00-0.566D+00 0.143D+01 Coeff: 0.212D-01-0.666D-01 0.184D+00-0.566D+00 0.143D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=1.07D-05 DE=-4.19D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.375597884553827E-01 Delta-E= -0.000000002148 Rises=F Damp=F DIIS: error= 4.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.375597884553827E-01 IErMin= 6 ErrMin= 4.44D-07 ErrMax= 4.44D-07 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-02 0.216D-01-0.596D-01 0.192D+00-0.617D+00 0.147D+01 Coeff: -0.687D-02 0.216D-01-0.596D-01 0.192D+00-0.617D+00 0.147D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.79D-06 DE=-2.15D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.375597885514480E-01 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 9.95D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.375597885514480E-01 IErMin= 7 ErrMin= 9.95D-08 ErrMax= 9.95D-08 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.569D-02 0.157D-01-0.511D-01 0.175D+00-0.535D+00 Coeff-Com: 0.140D+01 Coeff: 0.181D-02-0.569D-02 0.157D-01-0.511D-01 0.175D+00-0.535D+00 Coeff: 0.140D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=5.68D-07 DE=-9.61D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.375597885526986E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.375597885526986E-01 IErMin= 8 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 3.34D-14 BMatP= 5.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03 0.105D-02-0.291D-02 0.944D-02-0.330D-01 0.112D+00 Coeff-Com: -0.462D+00 0.138D+01 Coeff: -0.334D-03 0.105D-02-0.291D-02 0.944D-02-0.330D-01 0.112D+00 Coeff: -0.462D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=1.40D-07 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=8.73D-09 MaxDP=1.40D-07 DE=-1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.375597885527E-01 A.U. after 9 cycles Convg = 0.8734D-08 -V/T = 0.9997 KE=-1.435046260010D+02 PE=-1.093008075432D+03 EE= 5.886560220973D+02 Leave Link 502 at Fri May 8 17:11:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:11:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:11:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:11:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.01862723D-02-2.27231688D-02 3.80355941D-02 Cartesian Forces: Max 0.055239625 RMS 0.015088750 Leave Link 716 at Fri May 8 17:11:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:11:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7409199250 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:11:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.081D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:11:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:11:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.049476271662 Leave Link 401 at Fri May 8 17:11:52 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:11:54 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000003 CU -0.000016 UV -0.000003 TOTAL -230.599188 ITN= 1 MaxIt= 64 E= -230.5991656915 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991944387 DE=-2.87D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5991974555 DE=-3.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5991979532 DE=-4.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5991980707 DE=-1.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5991981051 DE=-3.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5991981165 DE=-1.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5991981206 DE=-4.03D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7608984761 ( 135) 0.9261564 ( 103) 0.1856648 ( 101)-0.1665823 ( 98)-0.1609949 ( 113)-0.1230745 ( 116)-0.1219122 ( 100) 0.0646578 ( 110)-0.0428995 ( 175)-0.0428836 ( 158)-0.0423351 ( 60) 0.0395986 ( 3)-0.0368218 ( 40)-0.0361006 ( 29)-0.0339329 ( 162)-0.0334879 ( 78) 0.0331653 ( 71) 0.0327451 ( 105) 0.0299604 ( 107) 0.0287539 ( 70)-0.0186317 ( 69) 0.0169550 ( 67) 0.0167551 ( 62)-0.0153030 ( 136)-0.0139896 ( 61)-0.0139259 ( 59)-0.0136769 ( 139)-0.0130799 ( 122)-0.0122759 ( 8) 0.0114643 ( 168) 0.0105717 ( 51) 0.0105355 ( 117)-0.0105171 ( 171) 0.0103587 ( 133) 0.0099293 ( 150)-0.0096345 ( 74)-0.0094907 ( 147) 0.0092550 ( 1) 0.0089402 ( 14) 0.0085618 ( 52)-0.0081369 ( 119) 0.0078336 ( 26) 0.0073158 ( 129)-0.0069911 ( 57)-0.0069906 ( 81) 0.0067053 ( 152) 0.0065654 ( 56)-0.0064121 ( 27)-0.0062847 ( 31)-0.0062537 ( 6) 0.0061183 ( ( 2) EIGENVALUE -230.5991981220 ( 82) 0.6187584 ( 151) 0.6101607 ( 36)-0.1787869 ( 163)-0.1782620 ( 102)-0.1457626 ( 161) 0.1421915 ( 115) 0.1256786 ( 35) 0.1237476 ( 160) 0.1051796 ( 75) 0.0991444 ( 140)-0.0955773 ( 166)-0.0882817 ( 167) 0.0878510 ( 73) 0.0815851 ( 12)-0.0812038 ( 137) 0.0796557 ( 173) 0.0782550 ( 10) 0.0762173 ( 7)-0.0745573 ( 72)-0.0565788 ( 134)-0.0564111 ( 120)-0.0471135 ( 118)-0.0469300 ( 128) 0.0438623 ( 47) 0.0434160 ( 46) 0.0433835 ( 125) 0.0429600 ( 142) 0.0327515 ( 17) 0.0266454 ( 144)-0.0234454 ( 65)-0.0231739 ( 18)-0.0218794 ( 77) 0.0215935 ( 109)-0.0184616 ( 58) 0.0162158 ( 13)-0.0156622 ( 132)-0.0156494 ( 164) 0.0149836 ( 104)-0.0149053 ( 43) 0.0143916 ( 50)-0.0135416 ( 130)-0.0132555 ( 53) 0.0130511 ( 44) 0.0119769 ( 4)-0.0118875 ( 37)-0.0117861 ( 91) 0.0116332 ( 20) 0.0114632 ( 131)-0.0114285 ( 121) 0.0109056 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.129985D+00 2 0.307485D-08 0.184134D+01 3 0.100031D-08 -0.935565D-06 0.586576D+00 4 0.213308D-06 0.855193D-08 0.105811D-08 0.143892D+01 5 -0.280601D-07 0.213876D-06 -0.742375D-06 0.104965D-07 0.571887D+00 6 -0.988964D-07 -0.292689D-09 0.243932D-08 -0.935885D-06 -0.155111D-08 6 6 0.143129D+01 MCSCF converged. Leave Link 510 at Fri May 8 17:12:12 2009, MaxMem= 157286400 cpu: 16.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:12:12 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 416988 TIMES. Leave Link 702 at Fri May 8 17:12:15 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861253 KCalc= 0 KAssym= 615731 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:12:23 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.64040005D-02-3.49475416D-02 5.83910722D-02 Cartesian Forces: Max 0.013145930 RMS 0.002550933 Leave Link 716 at Fri May 8 17:12:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:12:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.597491020 ECS= 2.171390508 EG= 0.210268064 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.979149592 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 118.2635714271 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:12:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:12:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:12:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:12:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.538598364430243E-01 DIIS: error= 4.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.538598364430243E-01 IErMin= 1 ErrMin= 4.94D-04 ErrMax= 4.94D-04 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.09D-04 MaxDP=1.01D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.538173628482781E-01 Delta-E= -0.000042473595 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.538173628482781E-01 IErMin= 2 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.515D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.514D+00 0.151D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=7.12D-04 DE=-4.25D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.538090215812019E-01 Delta-E= -0.000008341267 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.538090215812019E-01 IErMin= 3 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D+00-0.648D+00 0.146D+01 Coeff: 0.193D+00-0.648D+00 0.146D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=1.62D-04 DE=-8.34D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.538087291136264E-01 Delta-E= -0.000000292468 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.538087291136264E-01 IErMin= 4 ErrMin= 6.94D-06 ErrMax= 6.94D-06 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.399D+00-0.101D+01 0.173D+01 Coeff: -0.117D+00 0.399D+00-0.101D+01 0.173D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.87D-06 MaxDP=3.83D-05 DE=-2.92D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.538087127327884E-01 Delta-E= -0.000000016381 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.538087127327884E-01 IErMin= 5 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-01-0.100D+00 0.258D+00-0.504D+00 0.132D+01 Coeff: 0.293D-01-0.100D+00 0.258D+00-0.504D+00 0.132D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.96D-07 MaxDP=3.31D-06 DE=-1.64D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.538087125690652E-01 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.538087125690652E-01 IErMin= 6 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 2.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.361D-01-0.931D-01 0.185D+00-0.549D+00 0.143D+01 Coeff: -0.105D-01 0.361D-01-0.931D-01 0.185D+00-0.549D+00 0.143D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=5.24D-07 DE=-1.64D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.538087125609081E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.538087125609081E-01 IErMin= 7 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 9.69D-14 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-02-0.160D-01 0.414D-01-0.824D-01 0.245D+00-0.802D+00 Coeff-Com: 0.161D+01 Coeff: 0.468D-02-0.160D-01 0.414D-01-0.824D-01 0.245D+00-0.802D+00 Coeff: 0.161D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=2.11D-07 DE=-8.16D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.538087125601976E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.66D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.538087125601976E-01 IErMin= 8 ErrMin= 6.66D-09 ErrMax= 6.66D-09 EMaxC= 1.00D-01 BMatC= 3.50D-15 BMatP= 9.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-03 0.293D-02-0.755D-02 0.150D-01-0.449D-01 0.164D+00 Coeff-Com: -0.470D+00 0.134D+01 Coeff: -0.854D-03 0.293D-02-0.755D-02 0.150D-01-0.449D-01 0.164D+00 Coeff: -0.470D+00 0.134D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.64D-09 MaxDP=4.59D-08 DE=-7.11D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=9.64D-09 MaxDP=4.59D-08 DE=-7.11D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.538087125602E-01 A.U. after 9 cycles Convg = 0.9636D-08 -V/T = 1.0011 KE=-4.945697692631D+01 PE=-1.664385084326D+02 EE= 9.768572264432D+01 Leave Link 502 at Fri May 8 17:12:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:12:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:12:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:12:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.84716183D-02-3.65016056D-02 6.09922075D-02 Cartesian Forces: Max 0.068597703 RMS 0.016954636 Leave Link 716 at Fri May 8 17:12:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.053808712560 ONIOM: gridpoint 2 method: high system: model energy: -230.599198122043 ONIOM: gridpoint 3 method: low system: real energy: -0.037559788553 ONIOM: extrapolated energy = -230.690566623156 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.81186544D-02-2.11691049D-02 3.54344588D-02 ONIOM: Dipole moment (Debye): X= 0.0715 Y= -0.0538 Z= 0.0901 Tot= 0.1269 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:12:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.81186544D-02-2.11691049D-02 3.54344588D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238001 -0.000102439 -0.000208111 2 1 0.000153563 0.000064506 -0.000009830 3 1 0.000023853 0.000211965 0.000148786 4 6 0.000029887 0.000110487 -0.000106009 5 1 0.000025919 -0.000052437 0.000056168 6 1 0.000003195 0.000057789 0.000011542 7 6 0.000079351 0.000040210 0.000035122 8 1 -0.000026320 -0.000061625 0.000076091 9 1 0.000039654 -0.000020063 -0.000080549 10 6 0.000008925 0.000019658 0.000196321 11 1 0.000092833 -0.000047566 0.000055878 12 1 0.000032095 0.000005982 0.000036610 13 6 0.000008132 0.000124631 -0.000125809 14 1 0.000014322 -0.000009456 -0.000018387 15 1 0.000051687 0.000042682 -0.000064352 16 6 -0.000162334 -0.000010504 -0.000071963 17 1 -0.000017192 0.000009035 0.000018956 18 1 -0.000089193 -0.000012474 0.000017399 19 6 0.000143574 -0.000134947 -0.000004067 20 1 0.000032949 -0.000046889 0.000104834 21 1 0.000016730 -0.000039289 0.000022618 22 6 -0.000019285 -0.000085594 0.000036627 23 1 -0.000068550 0.000041966 0.000042404 24 1 0.000098112 0.000006189 0.000016885 25 6 -0.000147876 -0.000019146 -0.000042744 26 1 0.000059481 -0.000012580 0.000052007 27 1 -0.000020368 -0.000045266 -0.000030197 28 6 -0.000029706 0.000305297 -0.000131479 29 1 0.000008599 -0.000236418 -0.000108833 30 1 -0.000094131 -0.000108825 0.000084037 31 6 0.000367793 0.000544160 -0.000032446 32 6 0.000062512 0.000159602 0.000235878 33 6 0.000191032 0.000129306 -0.000197747 34 6 -0.000289736 -0.000055137 0.000074101 35 1 -0.000054658 0.000082552 0.000085626 36 6 0.000089990 -0.000272822 -0.000046152 37 1 0.000088184 -0.000031194 -0.000090105 38 6 -0.000424513 -0.000504865 -0.000034666 39 1 -0.000089293 0.000031896 0.000088593 40 1 0.000048782 -0.000078377 -0.000093041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544160 RMS 0.000129738 Leave Link 716 at Fri May 8 17:12:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000409227 RMS 0.000091566 Search for a local minimum. Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91566D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.74D-05 DEPred=-1.57D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 7.75D-02 DXNew= 8.4853D-01 2.3261D-01 Trust test= 1.11D+00 RLast= 7.75D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00170 0.00520 0.00541 0.00558 0.00614 Eigenvalues --- 0.00868 0.01100 0.01122 0.01739 0.01878 Eigenvalues --- 0.01932 0.02035 0.02069 0.02095 0.02117 Eigenvalues --- 0.02122 0.02171 0.02805 0.03523 0.03652 Eigenvalues --- 0.03716 0.03759 0.03852 0.03887 0.04572 Eigenvalues --- 0.04733 0.04818 0.04881 0.04939 0.04978 Eigenvalues --- 0.04987 0.05150 0.05383 0.05475 0.06263 Eigenvalues --- 0.06503 0.06760 0.07143 0.08224 0.08228 Eigenvalues --- 0.08263 0.08266 0.08429 0.08473 0.08562 Eigenvalues --- 0.08596 0.08826 0.09524 0.09588 0.10133 Eigenvalues --- 0.12113 0.12172 0.12187 0.12296 0.12317 Eigenvalues --- 0.12494 0.12865 0.13728 0.15250 0.15955 Eigenvalues --- 0.15960 0.15985 0.16031 0.20656 0.21903 Eigenvalues --- 0.21920 0.21963 0.22007 0.22512 0.22865 Eigenvalues --- 0.23988 0.24188 0.24545 0.29812 0.29870 Eigenvalues --- 0.30117 0.30400 0.30576 0.30664 0.30712 Eigenvalues --- 0.30765 0.31090 0.31091 0.31095 0.31141 Eigenvalues --- 0.31163 0.31281 0.31312 0.31318 0.31323 Eigenvalues --- 0.31337 0.31344 0.31357 0.31375 0.31377 Eigenvalues --- 0.31384 0.31392 0.31401 0.31412 0.31417 Eigenvalues --- 0.31816 0.35289 0.36482 0.36485 0.36489 Eigenvalues --- 0.36854 0.41260 0.41571 0.43303 0.45113 Eigenvalues --- 0.45715 0.45717 0.48718 0.547431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.71269704D-06. DIIS coeffs: 1.11861 -0.01392 -0.09731 -0.00738 Iteration 1 RMS(Cart)= 0.00833703 RMS(Int)= 0.00003207 Iteration 2 RMS(Cart)= 0.00004401 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12501 -0.00011 0.00011 -0.00024 -0.00013 2.12487 R2 2.12764 -0.00020 0.00018 -0.00037 -0.00018 2.12746 R3 2.87693 0.00010 0.00013 0.00002 0.00015 2.87708 R4 2.77592 -0.00028 0.00035 -0.00075 -0.00041 2.77552 R5 2.12069 -0.00001 0.00002 -0.00005 -0.00003 2.12066 R6 2.12146 -0.00005 -0.00002 -0.00020 -0.00022 2.12124 R7 2.86798 0.00018 0.00012 0.00034 0.00046 2.86844 R8 2.12094 0.00001 0.00001 -0.00002 -0.00001 2.12093 R9 2.11956 -0.00003 -0.00004 -0.00020 -0.00024 2.11932 R10 2.86380 0.00005 0.00012 0.00003 0.00015 2.86394 R11 2.12598 -0.00007 0.00002 -0.00015 -0.00013 2.12586 R12 2.11982 0.00000 -0.00003 -0.00008 -0.00011 2.11971 R13 2.86521 -0.00018 0.00008 -0.00056 -0.00048 2.86474 R14 2.11918 0.00000 -0.00004 -0.00010 -0.00014 2.11905 R15 2.12027 -0.00006 0.00003 -0.00016 -0.00013 2.12014 R16 2.86966 -0.00021 0.00013 -0.00055 -0.00042 2.86924 R17 2.11918 0.00000 -0.00004 -0.00010 -0.00014 2.11904 R18 2.12027 -0.00006 0.00003 -0.00016 -0.00013 2.12014 R19 2.86517 -0.00018 0.00008 -0.00055 -0.00047 2.86470 R20 2.12598 -0.00007 0.00002 -0.00015 -0.00013 2.12585 R21 2.11982 0.00000 -0.00003 -0.00008 -0.00010 2.11971 R22 2.86378 0.00005 0.00012 0.00003 0.00015 2.86392 R23 2.11957 -0.00003 -0.00004 -0.00019 -0.00023 2.11934 R24 2.12093 0.00001 0.00001 -0.00002 -0.00001 2.12092 R25 2.86796 0.00018 0.00012 0.00034 0.00046 2.86842 R26 2.12068 -0.00001 0.00002 -0.00005 -0.00003 2.12066 R27 2.12147 -0.00005 -0.00001 -0.00020 -0.00021 2.12126 R28 2.87693 0.00011 0.00013 0.00002 0.00014 2.87707 R29 2.12764 -0.00020 0.00019 -0.00036 -0.00018 2.12746 R30 2.12500 -0.00011 0.00011 -0.00024 -0.00013 2.12487 R31 2.77591 -0.00028 0.00035 -0.00075 -0.00041 2.77551 R32 2.72311 0.00039 -0.00014 0.00074 0.00059 2.72370 R33 2.72233 0.00035 -0.00012 0.00067 0.00054 2.72287 R34 2.70686 0.00041 -0.00019 0.00071 0.00052 2.70738 R35 2.02869 0.00013 -0.00002 0.00030 0.00027 2.02897 R36 2.70686 0.00041 -0.00019 0.00071 0.00052 2.70738 R37 2.02886 0.00012 -0.00002 0.00031 0.00029 2.02915 R38 2.72232 0.00035 -0.00012 0.00067 0.00054 2.72287 R39 2.02886 0.00012 -0.00002 0.00031 0.00029 2.02915 R40 2.72309 0.00039 -0.00014 0.00074 0.00059 2.72369 R41 2.02869 0.00013 -0.00002 0.00030 0.00027 2.02897 A1 1.86565 -0.00001 -0.00023 0.00015 -0.00009 1.86556 A2 1.89869 0.00005 -0.00020 0.00008 -0.00011 1.89858 A3 1.92149 -0.00002 0.00015 -0.00049 -0.00032 1.92116 A4 1.88655 0.00016 -0.00026 0.00111 0.00086 1.88741 A5 1.91136 -0.00006 0.00016 -0.00038 -0.00020 1.91116 A6 1.97653 -0.00012 0.00034 -0.00041 -0.00011 1.97642 A7 1.90249 0.00002 0.00000 0.00072 0.00072 1.90321 A8 1.88022 -0.00008 0.00003 -0.00052 -0.00047 1.87975 A9 1.98644 0.00016 -0.00016 0.00032 0.00014 1.98657 A10 1.87081 0.00003 -0.00003 -0.00002 -0.00005 1.87076 A11 1.91528 -0.00008 0.00007 -0.00005 0.00003 1.91530 A12 1.90488 -0.00006 0.00009 -0.00048 -0.00038 1.90450 A13 1.91138 -0.00006 -0.00001 0.00024 0.00023 1.91160 A14 1.91166 -0.00006 0.00016 -0.00041 -0.00025 1.91141 A15 1.95115 0.00018 -0.00011 0.00050 0.00037 1.95152 A16 1.87043 0.00002 -0.00010 -0.00031 -0.00041 1.87003 A17 1.91176 -0.00001 -0.00005 0.00043 0.00037 1.91213 A18 1.90569 -0.00009 0.00011 -0.00047 -0.00035 1.90533 A19 1.89451 0.00005 -0.00016 0.00043 0.00026 1.89477 A20 1.91121 -0.00003 0.00012 0.00017 0.00029 1.91150 A21 1.96750 0.00009 0.00005 0.00032 0.00038 1.96788 A22 1.86551 0.00001 -0.00009 -0.00031 -0.00040 1.86511 A23 1.91284 -0.00011 0.00003 -0.00043 -0.00040 1.91244 A24 1.90945 -0.00002 0.00004 -0.00020 -0.00017 1.90928 A25 1.90943 0.00002 -0.00001 -0.00028 -0.00030 1.90914 A26 1.92284 0.00003 0.00003 0.00034 0.00038 1.92322 A27 1.94653 -0.00007 -0.00011 -0.00030 -0.00043 1.94610 A28 1.86716 0.00001 0.00001 0.00051 0.00052 1.86767 A29 1.90917 0.00003 0.00014 0.00009 0.00024 1.90941 A30 1.90697 -0.00001 -0.00005 -0.00033 -0.00038 1.90660 A31 1.90924 0.00002 0.00014 0.00007 0.00022 1.90947 A32 1.90700 -0.00001 -0.00005 -0.00033 -0.00038 1.90662 A33 1.94644 -0.00007 -0.00011 -0.00029 -0.00041 1.94603 A34 1.86718 0.00001 0.00000 0.00051 0.00051 1.86769 A35 1.90945 0.00002 -0.00002 -0.00029 -0.00030 1.90915 A36 1.92280 0.00003 0.00003 0.00036 0.00039 1.92319 A37 1.91274 -0.00011 0.00004 -0.00042 -0.00038 1.91236 A38 1.90944 -0.00002 0.00004 -0.00020 -0.00017 1.90927 A39 1.96746 0.00009 0.00005 0.00033 0.00040 1.96786 A40 1.86553 0.00001 -0.00009 -0.00031 -0.00041 1.86512 A41 1.89460 0.00005 -0.00016 0.00042 0.00025 1.89485 A42 1.91126 -0.00003 0.00012 0.00015 0.00027 1.91153 A43 1.90565 -0.00009 0.00011 -0.00048 -0.00036 1.90529 A44 1.91180 -0.00001 -0.00005 0.00043 0.00038 1.91218 A45 1.95120 0.00018 -0.00011 0.00049 0.00037 1.95157 A46 1.87043 0.00002 -0.00010 -0.00031 -0.00041 1.87002 A47 1.91160 -0.00006 0.00016 -0.00041 -0.00025 1.91135 A48 1.91138 -0.00006 -0.00001 0.00023 0.00023 1.91161 A49 1.91524 -0.00008 0.00007 -0.00005 0.00003 1.91526 A50 1.90482 -0.00006 0.00009 -0.00047 -0.00038 1.90443 A51 1.98653 0.00016 -0.00016 0.00031 0.00014 1.98667 A52 1.87085 0.00003 -0.00003 -0.00002 -0.00005 1.87080 A53 1.90251 0.00002 0.00000 0.00072 0.00073 1.90324 A54 1.88017 -0.00008 0.00003 -0.00052 -0.00048 1.87969 A55 1.88651 0.00017 -0.00026 0.00111 0.00087 1.88738 A56 1.89871 0.00005 -0.00021 0.00007 -0.00013 1.89858 A57 1.97654 -0.00012 0.00035 -0.00039 -0.00008 1.97645 A58 1.86566 -0.00001 -0.00023 0.00014 -0.00009 1.86556 A59 1.91136 -0.00006 0.00016 -0.00038 -0.00021 1.91114 A60 1.92150 -0.00002 0.00015 -0.00049 -0.00033 1.92117 A61 2.10209 0.00005 0.00012 0.00031 0.00043 2.10252 A62 2.10105 -0.00004 0.00002 -0.00017 -0.00014 2.10091 A63 2.07901 -0.00001 -0.00011 -0.00014 -0.00026 2.07876 A64 2.09888 0.00001 -0.00007 -0.00006 -0.00014 2.09874 A65 2.09000 0.00004 -0.00002 0.00023 0.00021 2.09021 A66 2.09193 -0.00004 0.00005 -0.00014 -0.00008 2.09185 A67 2.09983 0.00000 0.00002 0.00002 0.00003 2.09986 A68 2.09294 0.00003 -0.00006 0.00011 0.00006 2.09300 A69 2.08953 -0.00004 0.00005 -0.00015 -0.00010 2.08944 A70 2.09983 0.00000 0.00002 0.00002 0.00003 2.09986 A71 2.08953 -0.00004 0.00005 -0.00015 -0.00009 2.08943 A72 2.09294 0.00003 -0.00006 0.00011 0.00006 2.09300 A73 2.09889 0.00001 -0.00007 -0.00006 -0.00014 2.09875 A74 2.09193 -0.00004 0.00005 -0.00014 -0.00009 2.09184 A75 2.09000 0.00004 -0.00002 0.00023 0.00021 2.09021 A76 2.10104 -0.00004 0.00002 -0.00016 -0.00014 2.10090 A77 2.10211 0.00005 0.00012 0.00030 0.00042 2.10253 A78 2.07902 -0.00001 -0.00011 -0.00014 -0.00026 2.07876 D1 2.99999 0.00006 0.00221 0.00851 0.01073 3.01072 D2 0.97552 0.00006 0.00223 0.00844 0.01067 0.98619 D3 -1.13908 0.00008 0.00219 0.00920 0.01140 -1.12768 D4 0.98021 -0.00004 0.00273 0.00770 0.01043 0.99064 D5 -1.04426 -0.00004 0.00274 0.00763 0.01037 -1.03389 D6 3.12433 -0.00002 0.00271 0.00839 0.01110 3.13543 D7 -1.14069 -0.00001 0.00249 0.00767 0.01016 -1.13054 D8 3.11803 -0.00001 0.00250 0.00759 0.01009 3.12812 D9 1.00343 0.00002 0.00247 0.00836 0.01082 1.01425 D10 0.15249 -0.00001 -0.00224 -0.00812 -0.01036 0.14213 D11 -3.03805 -0.00004 -0.00149 -0.00824 -0.00973 -3.04778 D12 2.19894 -0.00007 -0.00234 -0.00845 -0.01078 2.18816 D13 -0.99160 -0.00010 -0.00158 -0.00857 -0.01015 -1.00175 D14 -1.97734 0.00002 -0.00233 -0.00758 -0.00990 -1.98724 D15 1.11531 -0.00001 -0.00157 -0.00770 -0.00927 1.10604 D16 0.43222 0.00000 0.00081 0.00358 0.00440 0.43662 D17 2.47875 -0.00004 0.00078 0.00311 0.00389 2.48264 D18 -1.68984 -0.00007 0.00095 0.00255 0.00352 -1.68633 D19 2.56933 0.00008 0.00075 0.00470 0.00545 2.57478 D20 -1.66734 0.00004 0.00072 0.00423 0.00494 -1.66239 D21 0.44726 0.00001 0.00089 0.00367 0.00457 0.45183 D22 -1.66856 0.00003 0.00081 0.00437 0.00518 -1.66338 D23 0.37796 0.00000 0.00078 0.00390 0.00468 0.38264 D24 2.49256 -0.00004 0.00095 0.00334 0.00430 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D60 -0.52360 -0.00004 -0.00140 -0.00462 -0.00601 -0.52961 D61 -1.15437 -0.00005 -0.00016 -0.00542 -0.00558 -1.15995 D62 0.88892 -0.00008 -0.00024 -0.00582 -0.00606 0.88286 D63 3.01083 -0.00004 -0.00036 -0.00490 -0.00526 3.00557 D64 3.00642 -0.00001 -0.00013 -0.00540 -0.00553 3.00089 D65 -1.23348 -0.00004 -0.00021 -0.00580 -0.00601 -1.23949 D66 0.88843 0.00000 -0.00033 -0.00488 -0.00521 0.88322 D67 0.97562 -0.00003 0.00001 -0.00534 -0.00533 0.97028 D68 3.01890 -0.00006 -0.00007 -0.00574 -0.00581 3.01309 D69 -1.14237 -0.00002 -0.00019 -0.00483 -0.00502 -1.14739 D70 0.44896 0.00001 0.00087 0.00345 0.00432 0.45328 D71 2.49424 -0.00004 0.00092 0.00311 0.00404 2.49828 D72 -1.68821 -0.00007 0.00092 0.00232 0.00325 -1.68496 D73 -1.66559 0.00004 0.00069 0.00400 0.00470 -1.66089 D74 0.37969 -0.00001 0.00075 0.00367 0.00442 0.38412 D75 2.48043 -0.00004 0.00075 0.00288 0.00363 2.48406 D76 2.57112 0.00008 0.00073 0.00448 0.00520 2.57632 D77 -1.66679 0.00003 0.00078 0.00414 0.00493 -1.66186 D78 0.43395 0.00000 0.00078 0.00335 0.00414 0.43808 D79 3.12509 -0.00002 0.00267 0.00827 0.01093 3.13602 D80 -1.13832 0.00008 0.00215 0.00907 0.01122 -1.12710 D81 1.00422 0.00002 0.00243 0.00822 0.01065 1.01486 D82 0.98094 -0.00004 0.00268 0.00758 0.01026 0.99120 D83 3.00071 0.00006 0.00216 0.00838 0.01055 3.01126 D84 -1.13993 -0.00001 0.00244 0.00753 0.00997 -1.12996 D85 -1.04356 -0.00004 0.00270 0.00751 0.01020 -1.03336 D86 0.97621 0.00006 0.00218 0.00831 0.01049 0.98670 D87 3.11875 -0.00001 0.00245 0.00746 0.00991 3.12866 D88 1.11563 -0.00001 -0.00160 -0.00778 -0.00938 1.10625 D89 -1.97678 0.00002 -0.00237 -0.00773 -0.01010 -1.98687 D90 -0.99123 -0.00010 -0.00161 -0.00867 -0.01028 -1.00151 D91 2.19955 -0.00007 -0.00238 -0.00862 -0.01100 2.18855 D92 -3.03769 -0.00004 -0.00152 -0.00833 -0.00985 -3.04754 D93 0.15308 -0.00001 -0.00229 -0.00828 -0.01057 0.14252 D94 -2.97101 0.00001 0.00130 0.00172 0.00303 -2.96798 D95 0.09649 0.00002 0.00064 0.00212 0.00277 0.09925 D96 0.12202 -0.00002 0.00206 0.00167 0.00374 0.12575 D97 -3.09367 -0.00001 0.00141 0.00207 0.00348 -3.09019 D98 2.99561 -0.00004 -0.00073 -0.00230 -0.00305 2.99256 D99 -0.10051 -0.00001 -0.00081 -0.00206 -0.00288 -0.10339 D100 -0.09745 -0.00001 -0.00150 -0.00227 -0.00377 -0.10122 D101 3.08962 0.00002 -0.00157 -0.00203 -0.00360 3.08602 D102 -0.02464 0.00004 -0.00057 0.00060 0.00003 -0.02461 D103 3.07164 0.00001 -0.00050 0.00035 -0.00015 3.07149 D104 -3.09206 0.00002 0.00009 0.00018 0.00028 -3.09178 D105 0.00423 -0.00001 0.00016 -0.00007 0.00009 0.00432 D106 -0.02459 0.00004 -0.00057 0.00060 0.00003 -0.02456 D107 -3.09207 0.00002 0.00010 0.00020 0.00031 -3.09177 D108 3.07162 0.00001 -0.00049 0.00036 -0.00014 3.07148 D109 0.00414 -0.00001 0.00017 -0.00003 0.00014 0.00427 D110 2.99589 -0.00004 -0.00074 -0.00238 -0.00314 2.99276 D111 -0.09740 -0.00001 -0.00150 -0.00227 -0.00378 -0.10117 D112 -0.10031 -0.00002 -0.00082 -0.00212 -0.00294 -0.10325 D113 3.08959 0.00002 -0.00157 -0.00201 -0.00358 3.08601 D114 -2.97130 0.00001 0.00131 0.00179 0.00312 -2.96818 D115 0.12196 -0.00002 0.00206 0.00167 0.00374 0.12570 D116 0.09627 0.00003 0.00065 0.00217 0.00283 0.09910 D117 -3.09366 -0.00001 0.00140 0.00205 0.00345 -3.09021 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.034269 0.001800 NO RMS Displacement 0.008335 0.001200 NO Predicted change in Energy=-8.291779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:12:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.217627 5.978990 0.411871 2 1 0 5.359673 6.163311 1.114932 3 1 0 5.771421 5.675234 -0.576088 4 6 0 7.041183 4.811962 0.938899 5 1 0 7.815030 4.535223 0.174751 6 1 0 6.353858 3.931325 1.048889 7 6 0 7.712759 5.088032 2.271878 8 1 0 7.139243 5.879042 2.824192 9 1 0 7.688650 4.161042 2.902646 10 6 0 9.150753 5.533287 2.096478 11 1 0 9.177328 6.370624 1.345691 12 1 0 9.754043 4.691189 1.666213 13 6 0 9.784130 5.994476 3.394265 14 1 0 10.223440 5.111743 3.928323 15 1 0 9.004384 6.432981 4.071346 16 6 0 10.870195 7.026452 3.147604 17 1 0 11.559645 7.060219 4.031313 18 1 0 11.485066 6.711993 2.263421 19 6 0 10.284079 8.404792 2.913712 20 1 0 9.274743 8.307362 2.426620 21 1 0 10.121503 8.912751 3.900508 22 6 0 11.161895 9.273611 2.035416 23 1 0 12.117076 9.499337 2.578053 24 1 0 11.435690 8.710696 1.103847 25 6 0 10.473317 10.572961 1.659150 26 1 0 9.712861 10.838899 2.440382 27 1 0 11.232702 11.399424 1.640490 28 6 0 9.794519 10.537253 0.296832 29 1 0 9.313335 11.539323 0.118629 30 1 0 10.580962 10.406866 -0.496176 31 6 0 8.781931 9.479656 0.181355 32 6 0 7.606773 9.498844 1.015647 33 6 0 8.979675 8.377570 -0.725534 34 6 0 6.731048 8.365644 1.055046 35 1 0 7.424732 10.337672 1.660643 36 6 0 8.086821 7.257266 -0.707671 37 1 0 9.823606 8.375079 -1.389442 38 6 0 7.000707 7.209422 0.238611 39 1 0 5.893912 8.363015 1.727501 40 1 0 8.267418 6.419527 -1.354487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124434 0.000000 3 H 1.125802 1.807568 0.000000 4 C 1.522485 2.164396 2.157017 0.000000 5 H 2.166192 3.092472 2.457585 1.122205 0.000000 6 H 2.148787 2.444285 2.453773 1.122513 1.806608 7 C 2.547324 2.834037 3.496357 1.517914 2.171174 8 H 2.584310 2.483797 3.670746 2.168549 3.046649 9 H 3.416549 3.553749 4.250898 2.167766 2.756337 10 C 3.411712 3.966440 4.310759 2.512087 2.544272 11 H 3.128136 3.830238 3.972028 2.675448 2.568200 12 H 3.967121 4.667070 4.675205 2.811260 2.451236 13 C 4.649178 4.979928 5.653976 3.866641 4.046237 14 H 5.400379 5.716397 6.358279 4.376446 4.496901 15 H 4.622108 4.700748 5.711819 4.036593 4.494385 16 C 5.497982 5.936549 6.456715 4.944054 4.937419 17 H 6.542674 6.910093 7.526611 5.918968 5.938924 18 H 5.631292 6.256239 6.464010 5.011245 4.750793 19 C 5.355349 5.701721 6.324024 5.227302 5.345248 20 H 4.338950 4.652446 5.312025 4.406804 4.629331 21 H 6.001483 6.163918 7.031689 5.922497 6.193855 22 C 6.159238 6.647333 6.987523 6.171623 6.092282 23 H 7.203381 7.676737 8.052311 7.100915 6.994704 24 H 5.930365 6.588420 6.642300 5.876991 5.604192 25 C 6.385231 6.774255 7.147855 6.744435 6.761967 26 H 6.320620 6.524430 7.162225 6.761381 6.962124 27 H 7.486093 7.885782 8.216152 7.839369 7.806800 28 C 5.795270 6.282397 6.370756 6.385301 6.321206 29 H 6.370770 6.747264 6.885879 7.147930 7.162785 30 H 6.282462 6.918474 6.747326 6.774394 6.525083 31 C 4.345509 4.856084 4.910245 5.038992 5.038090 32 C 3.831924 4.023071 4.530135 4.721508 5.038651 33 C 3.830899 4.625437 4.197362 4.386530 4.114674 34 C 2.524558 2.595097 3.289345 3.569080 4.077016 35 H 4.691977 4.689090 5.429064 5.585830 6.002385 36 C 2.526114 3.457739 2.807351 3.127949 2.874380 37 H 4.689250 5.575886 4.936690 5.085160 4.607122 38 C 1.468740 2.134310 2.128053 2.497970 2.796165 39 H 2.742125 2.345069 3.541990 3.814197 4.555625 40 H 2.741485 3.823435 2.718433 3.057374 2.468567 6 7 8 9 10 6 H 0.000000 7 C 2.163397 0.000000 8 H 2.749933 1.122350 0.000000 9 H 2.295834 1.121498 1.805416 0.000000 10 C 3.389151 1.515534 2.166861 2.161182 0.000000 11 H 3.743028 2.155883 2.565426 3.085859 1.124954 12 H 3.538325 2.165907 3.096626 2.464887 1.121702 13 C 4.639412 2.524276 2.708087 2.827402 1.515953 14 H 4.965702 3.007971 3.364540 2.894997 2.164259 15 H 4.734852 2.591383 2.311059 2.873799 2.175081 16 C 5.863592 3.807068 3.916778 4.288683 2.508164 17 H 6.766465 4.667297 4.732048 4.966258 3.446429 18 H 5.961250 4.107021 4.460320 4.618305 2.620351 19 C 6.239881 4.245532 4.034529 4.974514 3.193407 20 H 5.438696 3.581595 3.258092 4.464780 2.796401 21 H 6.865966 4.804473 4.388135 5.430768 3.951919 22 C 7.254687 5.428768 5.322311 6.241304 4.247169 23 H 8.158173 6.241103 6.160028 6.943609 4.975997 24 H 6.976419 5.324304 5.425616 6.162413 4.037596 25 C 7.839240 6.170945 5.874201 7.100236 5.228646 26 H 7.806006 6.091082 5.600982 6.993203 5.346378 27 H 8.940112 7.254124 6.973677 8.157666 6.241314 28 C 7.486122 6.158616 5.927644 7.202848 5.356570 29 H 8.216175 6.986951 6.639693 8.051669 6.325408 30 H 7.885953 6.646706 6.585701 7.676442 5.702554 31 C 6.118180 4.979937 4.758931 6.073577 4.401994 32 C 5.706853 4.587441 4.073375 5.662119 4.390639 33 C 5.460090 4.627161 4.714911 5.710476 4.010357 34 C 4.450337 3.631416 3.078911 4.691408 3.868049 35 H 6.523979 5.292948 4.616788 6.305790 5.123594 36 C 4.141322 3.704486 3.907872 4.772791 3.459380 37 H 6.142602 5.354029 5.584865 6.382646 4.547544 38 C 3.438151 3.023490 2.911070 4.106455 3.299060 39 H 4.506877 3.785508 2.987256 4.717905 4.330187 40 H 3.953362 3.902698 4.361910 4.853752 3.670812 11 12 13 14 15 11 H 0.000000 12 H 1.804394 0.000000 13 C 2.169412 2.164630 0.000000 14 H 3.057633 2.348264 1.121351 0.000000 15 H 2.731848 3.062759 1.121931 1.803391 0.000000 16 C 2.557889 2.982242 1.518339 2.166546 2.164891 17 H 3.655618 3.803445 2.166586 2.364869 2.631423 18 H 2.506874 2.727040 2.164907 2.631426 3.082243 19 C 2.796681 3.953232 2.508088 3.446344 2.620262 20 H 2.220101 3.726212 2.558369 3.656107 2.508291 21 H 3.725717 4.790479 2.981012 3.802476 2.725142 22 C 3.583512 4.808009 3.807549 4.667434 4.107194 23 H 4.466506 5.434489 4.288693 4.965890 4.617501 24 H 3.261077 4.393249 3.918101 4.732830 4.461534 25 C 4.408795 5.925592 4.944504 5.919162 5.011574 26 H 4.631481 6.196400 4.937956 5.939274 4.751220 27 H 5.440615 6.869317 5.864090 6.766662 5.961544 28 C 4.340717 6.004441 5.498274 6.542772 5.631724 29 H 5.314097 7.034642 6.457303 7.527007 6.464839 30 H 4.653375 6.166740 5.936299 6.909583 6.256165 31 C 3.343366 5.106782 4.844963 5.932654 4.946083 32 C 3.515868 5.305427 4.762279 5.880245 4.548640 33 C 2.890825 4.462007 4.826906 5.819876 5.176108 34 C 3.169995 4.797254 4.518372 5.571391 4.242795 35 H 4.348363 6.108068 5.237896 6.347084 4.853185 36 C 2.488300 3.872946 4.615341 5.537224 4.935623 37 H 3.452024 4.786744 5.343471 6.252028 5.853467 38 C 2.582032 3.995048 4.379691 5.329188 4.394024 39 H 3.859563 5.327915 4.849935 5.844587 4.346686 40 H 2.849788 3.784421 5.003172 5.783114 5.475670 16 17 18 19 20 16 C 0.000000 17 H 1.121349 0.000000 18 H 1.121932 1.803404 0.000000 19 C 1.515935 2.164250 2.175044 0.000000 20 H 2.169336 3.057971 2.730818 1.124950 0.000000 21 H 2.164609 2.348881 3.063118 1.121704 1.804397 22 C 2.524238 3.006812 2.591971 1.515523 2.155927 23 H 2.827413 2.893440 2.875364 2.161151 3.085870 24 H 2.708026 3.362960 2.311247 2.166886 2.565560 25 C 3.866618 4.375685 4.036812 2.512109 2.675542 26 H 4.046522 4.496677 4.494817 2.544643 2.569205 27 H 4.639579 4.965041 4.735371 3.389513 3.743321 28 C 4.648624 5.399240 4.621476 3.411029 3.127072 29 H 5.653716 6.357467 5.711363 4.310466 3.971635 30 H 4.978753 5.714545 4.699453 3.965321 3.828427 31 C 4.379234 5.328372 4.393393 3.298114 2.580378 32 C 4.616046 5.537719 4.936054 3.459417 2.488493 33 C 4.516722 5.569493 4.240870 3.866047 3.166712 34 C 4.827502 5.820451 5.176429 4.010013 2.890500 35 H 5.004642 5.784400 5.476788 3.671794 2.851564 36 C 4.760629 5.878546 4.546733 4.388528 3.512497 37 H 4.847570 5.841856 4.343928 4.327823 3.855926 38 C 4.844446 5.932181 4.945379 4.400638 3.341272 39 H 5.344763 6.253428 5.854408 4.547792 3.452808 40 H 5.235612 6.344769 4.850573 5.121106 4.344582 21 22 23 24 25 21 H 0.000000 22 C 2.165918 0.000000 23 H 2.464808 1.121507 0.000000 24 H 3.096647 1.122345 1.805416 0.000000 25 C 2.811361 1.517902 2.167717 2.168537 0.000000 26 H 2.451326 2.171134 2.755654 3.046918 1.122203 27 H 3.539207 2.163345 2.295969 2.749262 1.122522 28 C 3.966410 2.547388 3.416945 2.584768 1.522482 29 H 4.674893 3.496383 4.251032 3.670991 2.156993 30 H 4.666295 2.833850 3.554453 2.483470 2.164395 31 C 3.993487 3.023942 4.107036 2.912856 2.497995 32 C 3.871666 3.705341 4.773253 3.910186 3.128081 33 C 4.794836 3.631504 4.692050 3.080522 3.568953 34 C 4.459951 4.627951 5.710876 4.717530 4.386543 35 H 3.784173 3.903725 4.854126 4.364041 3.057651 36 C 5.302441 4.587619 5.662669 4.075411 4.721338 37 H 5.325543 3.785238 4.718578 2.987966 3.814016 38 C 5.103939 4.980449 6.074038 4.761464 5.038883 39 H 4.785050 5.354964 6.382981 5.587587 5.085222 40 H 6.104816 5.292942 6.306344 4.618529 5.585608 26 27 28 29 30 26 H 0.000000 27 H 1.806636 0.000000 28 C 2.166210 2.148750 0.000000 29 H 2.457794 2.453487 1.125806 0.000000 30 H 3.092511 2.444438 1.124435 1.807574 0.000000 31 C 2.795957 3.438148 1.468735 2.128040 2.134310 32 C 2.874234 4.141255 2.526107 2.807231 3.457731 33 C 4.076607 4.450371 2.524566 3.289472 2.595143 34 C 4.114286 5.459986 3.830878 4.197299 4.625441 35 H 2.468755 3.953271 2.741478 2.718197 3.823407 36 C 5.038088 5.706829 3.831915 4.530245 4.023113 37 H 4.555241 4.506961 2.742145 3.542188 2.345137 38 C 5.037527 6.118101 4.345485 4.910264 4.856108 39 H 4.606796 6.142478 4.689228 4.936584 5.575885 40 H 6.001765 6.523969 4.691968 5.429211 4.689142 31 32 33 34 35 31 C 0.000000 32 C 1.441321 0.000000 33 C 1.440883 2.484718 0.000000 34 C 2.492083 1.432685 2.868262 0.000000 35 H 2.183226 1.073682 3.457411 2.176428 0.000000 36 C 2.492501 2.867915 1.432685 2.484712 3.941596 37 H 2.184624 3.458561 1.073778 3.942020 4.348493 38 C 2.886174 2.492499 2.492080 1.440879 3.462358 39 H 3.460940 2.175026 3.942021 1.073778 2.499431 40 H 3.462358 3.941596 2.176425 3.457406 5.015276 36 37 38 39 40 36 C 0.000000 37 H 2.175026 0.000000 38 C 1.441313 3.460936 0.000000 39 H 3.458554 5.015773 2.184620 0.000000 40 H 1.073682 2.499426 2.183221 4.348486 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6939937 0.4706350 0.3266193 Leave Link 202 at Fri May 8 17:12:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:12:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.158524212 ECS= 6.428385290 EG= 0.710263927 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.297173429 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.7370249372 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:12:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Fri May 8 17:12:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:12:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:12:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.370351481124089E-01 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.370351481124089E-01 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 8.06D-05 BMatP= 8.06D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-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=1.92D-04 MaxDP=2.58D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.373292571217689E-01 Delta-E= -0.000294109009 Rises=F Damp=F DIIS: error= 4.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.373292571217689E-01 IErMin= 2 ErrMin= 4.78D-04 ErrMax= 4.78D-04 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 8.06D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.78D-03 Coeff-Com: -0.600D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.597D+00 0.160D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=1.88D-03 DE=-2.94D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.373943001289945E-01 Delta-E= -0.000065043007 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.373943001289945E-01 IErMin= 3 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 1.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D+00-0.564D+00 0.138D+01 Coeff: 0.183D+00-0.564D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=2.61D-04 DE=-6.50D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.373954719519816E-01 Delta-E= -0.000001171823 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.373954719519816E-01 IErMin= 4 ErrMin= 6.70D-06 ErrMax= 6.70D-06 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-01 0.227D+00-0.613D+00 0.146D+01 Coeff: -0.728D-01 0.227D+00-0.613D+00 0.146D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=2.82D-05 DE=-1.17D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.373955028511546E-01 Delta-E= -0.000000030899 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.373955028511546E-01 IErMin= 5 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 5.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-01-0.677D-01 0.186D+00-0.562D+00 0.142D+01 Coeff: 0.217D-01-0.677D-01 0.186D+00-0.562D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=8.15D-06 DE=-3.09D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.373955042642820E-01 Delta-E= -0.000000001413 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.373955042642820E-01 IErMin= 6 ErrMin= 3.05D-07 ErrMax= 3.05D-07 EMaxC= 1.00D-01 BMatC= 8.66D-12 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-02 0.216D-01-0.592D-01 0.186D+00-0.590D+00 0.145D+01 Coeff: -0.691D-02 0.216D-01-0.592D-01 0.186D+00-0.590D+00 0.145D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.91D-06 DE=-1.41D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.373955043157821E-01 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 7.14D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.373955043157821E-01 IErMin= 7 ErrMin= 7.14D-08 ErrMax= 7.14D-08 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 8.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.628D-02 0.172D-01-0.540D-01 0.181D+00-0.554D+00 Coeff-Com: 0.141D+01 Coeff: 0.201D-02-0.628D-02 0.172D-01-0.540D-01 0.181D+00-0.554D+00 Coeff: 0.141D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=3.61D-07 DE=-5.15D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.373955043206706E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.373955043206706E-01 IErMin= 8 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 2.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03 0.897D-03-0.246D-02 0.772D-02-0.271D-01 0.959D-01 Coeff-Com: -0.398D+00 0.132D+01 Coeff: -0.287D-03 0.897D-03-0.246D-02 0.772D-02-0.271D-01 0.959D-01 Coeff: -0.398D+00 0.132D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=8.92D-08 DE=-4.89D-12 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=5.28D-09 MaxDP=8.92D-08 DE=-4.89D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.373955043207E-01 A.U. after 9 cycles Convg = 0.5284D-08 -V/T = 0.9997 KE=-1.435027414242D+02 PE=-1.092847197241D+03 EE= 5.885755182237D+02 Leave Link 502 at Fri May 8 17:12:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:12:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:12:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:12:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.01249843D-02-2.26654378D-02 3.79278385D-02 Cartesian Forces: Max 0.055564098 RMS 0.015151614 Leave Link 716 at Fri May 8 17:12:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:12:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7084939290 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:12:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.106D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:12:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:12:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.049070130416 Leave Link 401 at Fri May 8 17:12:27 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:12:29 2009, MaxMem= 157286400 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000002 CU -0.000013 UV -0.000002 TOTAL -230.599114 ITN= 1 MaxIt= 64 E= -230.5990973427 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991191060 DE=-2.18D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5991212582 DE=-2.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5991215887 DE=-3.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5991216639 DE=-7.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5991216861 DE=-2.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5991216936 DE=-7.51D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7606517571 ( 135) 0.9260459 ( 103) 0.1858344 ( 101)-0.1667685 ( 98)-0.1610912 ( 113)-0.1231914 ( 116)-0.1220083 ( 100) 0.0646159 ( 110)-0.0429400 ( 175)-0.0429015 ( 158)-0.0423414 ( 60) 0.0396408 ( 3)-0.0368503 ( 40)-0.0361166 ( 29)-0.0338856 ( 162)-0.0334380 ( 78) 0.0332184 ( 71) 0.0327918 ( 105) 0.0300028 ( 107) 0.0287657 ( 70)-0.0186669 ( 69) 0.0169857 ( 67) 0.0167829 ( 62)-0.0151705 ( 136)-0.0138385 ( 61)-0.0137607 ( 59)-0.0136691 ( 139)-0.0128995 ( 122)-0.0122552 ( 8) 0.0114616 ( 168) 0.0105670 ( 117)-0.0105157 ( 51) 0.0105143 ( 171) 0.0103726 ( 133) 0.0099344 ( 150)-0.0096823 ( 74)-0.0093841 ( 147) 0.0091450 ( 1) 0.0089544 ( 14) 0.0085699 ( 52)-0.0081349 ( 119) 0.0078383 ( 26) 0.0073663 ( 129)-0.0069883 ( 57)-0.0069806 ( 81) 0.0067357 ( 152) 0.0065904 ( 56)-0.0064187 ( 27)-0.0063366 ( 31)-0.0062667 ( 6) 0.0061185 ( ( 2) EIGENVALUE -230.5991216963 ( 82) 0.6188366 ( 151) 0.6099901 ( 36)-0.1786189 ( 163)-0.1779923 ( 102)-0.1455514 ( 161) 0.1419157 ( 115) 0.1255471 ( 35) 0.1235864 ( 160) 0.1050790 ( 75) 0.0995628 ( 140)-0.0961676 ( 166)-0.0883392 ( 167) 0.0879118 ( 73) 0.0819380 ( 12)-0.0815450 ( 137) 0.0801922 ( 173) 0.0787523 ( 10) 0.0763138 ( 7)-0.0746159 ( 72)-0.0567954 ( 134)-0.0567916 ( 120)-0.0465266 ( 118)-0.0463419 ( 128) 0.0439299 ( 47) 0.0434752 ( 46) 0.0434447 ( 125) 0.0430133 ( 142) 0.0327319 ( 17) 0.0266293 ( 144)-0.0234377 ( 65)-0.0231617 ( 18)-0.0218679 ( 77) 0.0215778 ( 109)-0.0185517 ( 58) 0.0162206 ( 13)-0.0156603 ( 132)-0.0156307 ( 164) 0.0150543 ( 104)-0.0149735 ( 43) 0.0144958 ( 50)-0.0135487 ( 130)-0.0132543 ( 53) 0.0130677 ( 44) 0.0119780 ( 4)-0.0119773 ( 37)-0.0118733 ( 91) 0.0116584 ( 20) 0.0114827 ( 131)-0.0114026 ( 121) 0.0108706 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.130155D+00 2 0.531334D-08 0.184120D+01 3 0.514878D-08 -0.107900D-05 0.586835D+00 4 -0.711963D-07 0.168725D-07 0.142339D-08 0.143896D+01 5 -0.422380D-07 0.226524D-06 -0.507995D-06 0.227575D-07 0.571764D+00 6 -0.502672D-07 -0.415364D-09 -0.408970D-08 -0.521547D-06 -0.221592D-08 6 6 0.143108D+01 MCSCF converged. Leave Link 510 at Fri May 8 17:12:44 2009, MaxMem= 157286400 cpu: 15.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:12:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 416863 TIMES. Leave Link 702 at Fri May 8 17:12:47 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861184 KCalc= 0 KAssym= 615800 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:12:55 2009, MaxMem= 157286400 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.63612427D-02-3.49122219D-02 5.83210591D-02 Cartesian Forces: Max 0.013483850 RMS 0.002599167 Leave Link 716 at Fri May 8 17:12:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:12:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.587850536 ECS= 2.170055882 EG= 0.210328411 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.968234829 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 118.2526566636 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:12:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:12:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:12:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:12:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.540995504585311E-01 DIIS: error= 4.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.540995504585311E-01 IErMin= 1 ErrMin= 4.72D-04 ErrMax= 4.72D-04 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.83D-04 MaxDP=8.45D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.540666119859878E-01 Delta-E= -0.000032938473 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.540666119859878E-01 IErMin= 2 ErrMin= 1.90D-04 ErrMax= 1.90D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 1.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.509D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.508D+00 0.151D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=5.54D-04 DE=-3.29D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.540604475440176E-01 Delta-E= -0.000006164442 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.540604475440176E-01 IErMin= 3 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D+00-0.605D+00 0.143D+01 Coeff: 0.179D+00-0.605D+00 0.143D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=1.25D-04 DE=-6.16D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.540602641231089E-01 Delta-E= -0.000000183421 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.540602641231089E-01 IErMin= 4 ErrMin= 5.52D-06 ErrMax= 5.52D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.371D+00-0.980D+00 0.172D+01 Coeff: -0.108D+00 0.371D+00-0.980D+00 0.172D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=3.18D-05 DE=-1.83D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.540602533256589E-01 Delta-E= -0.000000010797 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.540602533256589E-01 IErMin= 5 ErrMin= 5.45D-07 ErrMax= 5.45D-07 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-01-0.919D-01 0.247D+00-0.507D+00 0.133D+01 Coeff: 0.267D-01-0.919D-01 0.247D+00-0.507D+00 0.133D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.22D-07 MaxDP=3.07D-06 DE=-1.08D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.540602532102952E-01 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.540602532102952E-01 IErMin= 6 ErrMin= 6.45D-08 ErrMax= 6.45D-08 EMaxC= 1.00D-01 BMatC= 4.06D-13 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-02 0.340D-01-0.916D-01 0.191D+00-0.541D+00 0.142D+01 Coeff: -0.988D-02 0.340D-01-0.916D-01 0.191D+00-0.541D+00 0.142D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.43D-08 MaxDP=3.86D-07 DE=-1.15D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.540602532079220E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.540602532079220E-01 IErMin= 7 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 2.51D-14 BMatP= 4.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-02-0.165D-01 0.444D-01-0.924D-01 0.263D+00-0.817D+00 Coeff-Com: 0.161D+01 Coeff: 0.479D-02-0.165D-01 0.444D-01-0.924D-01 0.263D+00-0.817D+00 Coeff: 0.161D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=1.14D-07 DE=-2.37D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.540602532077656E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.76D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.540602532077656E-01 IErMin= 8 ErrMin= 3.76D-09 ErrMax= 3.76D-09 EMaxC= 1.00D-01 BMatC= 1.23D-15 BMatP= 2.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.647D-02-0.174D-01 0.363D-01-0.103D+00 0.330D+00 Coeff-Com: -0.778D+00 0.153D+01 Coeff: -0.188D-02 0.647D-02-0.174D-01 0.363D-01-0.103D+00 0.330D+00 Coeff: -0.778D+00 0.153D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.54D-09 MaxDP=3.08D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=6.54D-09 MaxDP=3.08D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.540602532078E-01 A.U. after 9 cycles Convg = 0.6544D-08 -V/T = 1.0011 KE=-4.945593418013D+01 PE=-1.664199622180D+02 EE= 9.767729998773D+01 Leave Link 502 at Fri May 8 17:12:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:12:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:12:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:12:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.84096411D-02-3.64526574D-02 6.08974482D-02 Cartesian Forces: Max 0.068981251 RMS 0.017016850 Leave Link 716 at Fri May 8 17:12:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054060253208 ONIOM: gridpoint 2 method: high system: model energy: -230.599121696321 ONIOM: gridpoint 3 method: low system: real energy: -0.037395504321 ONIOM: extrapolated energy = -230.690577453849 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.80765859D-02-2.11250024D-02 3.53514494D-02 ONIOM: Dipole moment (Debye): X= 0.0714 Y= -0.0537 Z= 0.0899 Tot= 0.1267 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:12:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.80765859D-02-2.11250024D-02 3.53514494D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171122 -0.000182356 -0.000139352 2 1 0.000072229 0.000028422 0.000017908 3 1 0.000053136 0.000122494 0.000099091 4 6 0.000051442 0.000176870 0.000004176 5 1 0.000014048 -0.000006691 0.000064309 6 1 -0.000039877 -0.000025510 0.000040108 7 6 0.000094272 0.000120765 -0.000108933 8 1 -0.000006010 -0.000061298 0.000022387 9 1 0.000023168 -0.000108224 -0.000042517 10 6 -0.000179707 -0.000014544 0.000031955 11 1 0.000045976 -0.000025275 -0.000014301 12 1 0.000013168 -0.000062643 0.000019696 13 6 -0.000037879 0.000031182 -0.000007534 14 1 0.000029184 -0.000028089 0.000055414 15 1 -0.000012926 0.000005761 -0.000035802 16 6 -0.000006317 0.000001468 -0.000050969 17 1 0.000045739 -0.000030159 0.000041680 18 1 -0.000025636 0.000024948 -0.000012545 19 6 0.000097506 0.000076257 -0.000133239 20 1 -0.000017268 0.000003218 0.000052151 21 1 0.000042396 0.000022908 0.000048090 22 6 -0.000176052 -0.000057727 0.000000439 23 1 0.000008960 0.000082993 0.000081437 24 1 0.000047384 0.000027670 0.000032282 25 6 -0.000098624 -0.000137033 -0.000063695 26 1 0.000047876 -0.000040969 0.000014848 27 1 0.000056723 0.000010791 -0.000013945 28 6 0.000039416 0.000283791 -0.000031710 29 1 0.000001776 -0.000163990 -0.000031257 30 1 -0.000025738 -0.000063483 0.000040827 31 6 0.000048263 0.000223231 -0.000080498 32 6 0.000100772 0.000040116 0.000170834 33 6 0.000097207 0.000085857 -0.000114610 34 6 -0.000168387 -0.000031948 0.000025650 35 1 -0.000017187 -0.000012758 0.000029866 36 6 0.000081824 -0.000175720 0.000055850 37 1 0.000011478 -0.000041198 0.000000995 38 6 -0.000193282 -0.000117824 -0.000096674 39 1 0.000016125 0.000020476 0.000033620 40 1 0.000035944 -0.000001780 -0.000006031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283791 RMS 0.000081023 Leave Link 716 at Fri May 8 17:12:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000173925 RMS 0.000042898 Search for a local minimum. Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42898D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.08D-05 DEPred=-8.29D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 7.10D-02 DXNew= 8.4853D-01 2.1287D-01 Trust test= 1.31D+00 RLast= 7.10D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00123 0.00520 0.00541 0.00567 0.00633 Eigenvalues --- 0.00868 0.01100 0.01107 0.01809 0.01877 Eigenvalues --- 0.01934 0.01988 0.02095 0.02117 0.02122 Eigenvalues --- 0.02129 0.02171 0.02828 0.03547 0.03651 Eigenvalues --- 0.03714 0.03746 0.03860 0.03889 0.04572 Eigenvalues --- 0.04734 0.04820 0.04889 0.04932 0.04978 Eigenvalues --- 0.04988 0.05147 0.05382 0.05446 0.06263 Eigenvalues --- 0.06494 0.06762 0.07151 0.08219 0.08223 Eigenvalues --- 0.08267 0.08285 0.08433 0.08494 0.08563 Eigenvalues --- 0.08584 0.08876 0.09529 0.09589 0.10047 Eigenvalues --- 0.12111 0.12189 0.12194 0.12288 0.12298 Eigenvalues --- 0.12483 0.12864 0.13728 0.15266 0.15955 Eigenvalues --- 0.15958 0.15985 0.16011 0.20491 0.21904 Eigenvalues --- 0.21920 0.21963 0.22004 0.22411 0.22860 Eigenvalues --- 0.23989 0.24102 0.24461 0.29776 0.29870 Eigenvalues --- 0.30132 0.30398 0.30590 0.30664 0.30765 Eigenvalues --- 0.30977 0.31090 0.31092 0.31095 0.31138 Eigenvalues --- 0.31163 0.31247 0.31312 0.31314 0.31323 Eigenvalues --- 0.31337 0.31341 0.31344 0.31375 0.31384 Eigenvalues --- 0.31388 0.31393 0.31401 0.31415 0.31417 Eigenvalues --- 0.32564 0.35289 0.36482 0.36485 0.36489 Eigenvalues --- 0.37024 0.41259 0.41569 0.44162 0.45375 Eigenvalues --- 0.45717 0.45838 0.49590 0.559721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.31548462D-06. DIIS coeffs: 1.64497 -0.58926 -0.17525 0.07164 0.04790 Iteration 1 RMS(Cart)= 0.00758830 RMS(Int)= 0.00002690 Iteration 2 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12487 -0.00004 -0.00016 0.00011 -0.00005 2.12482 R2 2.12746 -0.00014 -0.00025 -0.00016 -0.00041 2.12705 R3 2.87708 -0.00002 -0.00011 0.00013 0.00001 2.87709 R4 2.77552 -0.00004 0.00008 0.00001 0.00008 2.77560 R5 2.12066 -0.00003 -0.00005 -0.00009 -0.00014 2.12052 R6 2.12124 0.00005 -0.00018 0.00032 0.00014 2.12138 R7 2.86844 -0.00007 0.00015 -0.00026 -0.00011 2.86833 R8 2.12093 -0.00003 -0.00003 -0.00011 -0.00014 2.12079 R9 2.11932 0.00007 -0.00018 0.00036 0.00018 2.11950 R10 2.86394 -0.00010 -0.00005 -0.00021 -0.00025 2.86369 R11 2.12586 -0.00001 -0.00009 0.00007 -0.00003 2.12583 R12 2.11971 0.00005 -0.00009 0.00024 0.00014 2.11985 R13 2.86474 0.00005 -0.00034 0.00060 0.00026 2.86500 R14 2.11905 0.00006 -0.00012 0.00029 0.00017 2.11922 R15 2.12014 -0.00001 -0.00010 0.00006 -0.00004 2.12010 R16 2.86924 0.00009 -0.00023 0.00080 0.00058 2.86982 R17 2.11904 0.00006 -0.00012 0.00029 0.00017 2.11922 R18 2.12014 -0.00001 -0.00010 0.00006 -0.00004 2.12010 R19 2.86470 0.00005 -0.00033 0.00060 0.00027 2.86497 R20 2.12585 -0.00001 -0.00010 0.00007 -0.00002 2.12582 R21 2.11971 0.00005 -0.00009 0.00023 0.00014 2.11986 R22 2.86392 -0.00009 -0.00005 -0.00021 -0.00025 2.86368 R23 2.11934 0.00006 -0.00018 0.00035 0.00017 2.11951 R24 2.12092 -0.00003 -0.00003 -0.00011 -0.00014 2.12078 R25 2.86842 -0.00007 0.00015 -0.00026 -0.00010 2.86831 R26 2.12066 -0.00003 -0.00005 -0.00009 -0.00014 2.12051 R27 2.12126 0.00005 -0.00018 0.00031 0.00014 2.12140 R28 2.87707 -0.00002 -0.00012 0.00013 0.00001 2.87708 R29 2.12746 -0.00014 -0.00025 -0.00016 -0.00041 2.12705 R30 2.12487 -0.00004 -0.00015 0.00011 -0.00005 2.12483 R31 2.77551 -0.00003 0.00008 0.00001 0.00008 2.77559 R32 2.72370 0.00015 0.00075 -0.00022 0.00053 2.72423 R33 2.72287 0.00013 0.00073 -0.00023 0.00049 2.72337 R34 2.70738 0.00017 0.00071 -0.00020 0.00051 2.70789 R35 2.02897 0.00001 0.00030 -0.00025 0.00006 2.02902 R36 2.70738 0.00017 0.00071 -0.00020 0.00051 2.70789 R37 2.02915 0.00001 0.00031 -0.00026 0.00006 2.02920 R38 2.72287 0.00013 0.00073 -0.00023 0.00049 2.72336 R39 2.02915 0.00001 0.00031 -0.00026 0.00006 2.02920 R40 2.72369 0.00015 0.00076 -0.00022 0.00054 2.72422 R41 2.02897 0.00001 0.00030 -0.00025 0.00006 2.02902 A1 1.86556 0.00001 0.00005 0.00016 0.00021 1.86577 A2 1.89858 0.00002 -0.00008 -0.00009 -0.00016 1.89842 A3 1.92116 0.00000 -0.00015 -0.00013 -0.00027 1.92089 A4 1.88741 0.00009 0.00077 0.00011 0.00088 1.88830 A5 1.91116 -0.00003 -0.00007 -0.00038 -0.00043 1.91073 A6 1.97642 -0.00007 -0.00047 0.00033 -0.00018 1.97624 A7 1.90321 0.00001 0.00049 0.00020 0.00069 1.90390 A8 1.87975 -0.00002 -0.00029 0.00007 -0.00021 1.87954 A9 1.98657 0.00008 0.00004 0.00037 0.00040 1.98698 A10 1.87076 0.00002 0.00004 0.00013 0.00017 1.87093 A11 1.91530 -0.00006 -0.00006 -0.00040 -0.00046 1.91484 A12 1.90450 -0.00004 -0.00024 -0.00036 -0.00060 1.90390 A13 1.91160 -0.00003 0.00015 0.00001 0.00016 1.91176 A14 1.91141 -0.00003 -0.00026 -0.00049 -0.00073 1.91068 A15 1.95152 0.00005 0.00030 0.00008 0.00037 1.95189 A16 1.87003 0.00002 -0.00020 0.00012 -0.00008 1.86994 A17 1.91213 0.00001 0.00026 0.00043 0.00070 1.91283 A18 1.90533 -0.00002 -0.00028 -0.00015 -0.00043 1.90490 A19 1.89477 0.00002 0.00029 0.00020 0.00048 1.89525 A20 1.91150 -0.00004 0.00006 -0.00042 -0.00037 1.91113 A21 1.96788 0.00006 0.00021 0.00022 0.00045 1.96833 A22 1.86511 0.00001 -0.00023 -0.00008 -0.00031 1.86481 A23 1.91244 -0.00005 -0.00019 0.00000 -0.00019 1.91225 A24 1.90928 0.00001 -0.00016 0.00006 -0.00011 1.90918 A25 1.90914 0.00001 -0.00036 0.00012 -0.00024 1.90889 A26 1.92322 -0.00002 0.00030 -0.00025 0.00006 1.92328 A27 1.94610 0.00001 -0.00001 0.00030 0.00027 1.94637 A28 1.86767 0.00000 0.00031 -0.00017 0.00013 1.86781 A29 1.90941 -0.00001 -0.00004 -0.00006 -0.00010 1.90931 A30 1.90660 0.00000 -0.00018 0.00005 -0.00013 1.90647 A31 1.90947 -0.00001 -0.00005 -0.00007 -0.00012 1.90935 A32 1.90662 0.00000 -0.00018 0.00005 -0.00013 1.90649 A33 1.94603 0.00001 0.00000 0.00030 0.00029 1.94632 A34 1.86769 0.00000 0.00031 -0.00018 0.00013 1.86782 A35 1.90915 0.00001 -0.00037 0.00012 -0.00025 1.90890 A36 1.92319 -0.00002 0.00031 -0.00025 0.00007 1.92325 A37 1.91236 -0.00005 -0.00018 0.00001 -0.00017 1.91219 A38 1.90927 0.00001 -0.00016 0.00006 -0.00010 1.90917 A39 1.96786 0.00006 0.00022 0.00022 0.00046 1.96833 A40 1.86512 0.00001 -0.00024 -0.00007 -0.00031 1.86481 A41 1.89485 0.00002 0.00028 0.00019 0.00047 1.89531 A42 1.91153 -0.00004 0.00005 -0.00043 -0.00039 1.91114 A43 1.90529 -0.00002 -0.00028 -0.00015 -0.00042 1.90487 A44 1.91218 0.00001 0.00026 0.00042 0.00069 1.91287 A45 1.95157 0.00005 0.00030 0.00008 0.00036 1.95193 A46 1.87002 0.00002 -0.00020 0.00012 -0.00008 1.86994 A47 1.91135 -0.00003 -0.00025 -0.00048 -0.00072 1.91063 A48 1.91161 -0.00003 0.00015 0.00001 0.00016 1.91176 A49 1.91526 -0.00006 -0.00006 -0.00039 -0.00045 1.91482 A50 1.90443 -0.00004 -0.00024 -0.00035 -0.00058 1.90385 A51 1.98667 0.00007 0.00004 0.00035 0.00038 1.98704 A52 1.87080 0.00002 0.00004 0.00012 0.00016 1.87096 A53 1.90324 0.00001 0.00049 0.00019 0.00069 1.90393 A54 1.87969 -0.00002 -0.00029 0.00008 -0.00020 1.87949 A55 1.88738 0.00009 0.00077 0.00011 0.00089 1.88828 A56 1.89858 0.00002 -0.00009 -0.00009 -0.00017 1.89841 A57 1.97645 -0.00007 -0.00046 0.00032 -0.00017 1.97628 A58 1.86556 0.00001 0.00005 0.00016 0.00020 1.86577 A59 1.91114 -0.00003 -0.00007 -0.00037 -0.00044 1.91071 A60 1.92117 0.00000 -0.00015 -0.00013 -0.00028 1.92089 A61 2.10252 0.00003 0.00025 0.00011 0.00035 2.10287 A62 2.10091 0.00000 -0.00002 -0.00009 -0.00012 2.10079 A63 2.07876 -0.00003 -0.00023 -0.00007 -0.00029 2.07847 A64 2.09874 0.00003 0.00003 0.00010 0.00014 2.09888 A65 2.09021 0.00002 0.00013 0.00010 0.00022 2.09043 A66 2.09185 -0.00004 -0.00012 -0.00017 -0.00029 2.09156 A67 2.09986 0.00000 0.00009 0.00003 0.00012 2.09997 A68 2.09300 0.00003 0.00006 0.00009 0.00015 2.09315 A69 2.08944 -0.00004 -0.00015 -0.00016 -0.00031 2.08912 A70 2.09986 0.00000 0.00009 0.00002 0.00012 2.09997 A71 2.08943 -0.00004 -0.00015 -0.00016 -0.00031 2.08913 A72 2.09300 0.00003 0.00006 0.00009 0.00015 2.09315 A73 2.09875 0.00003 0.00003 0.00010 0.00014 2.09888 A74 2.09184 -0.00004 -0.00012 -0.00017 -0.00029 2.09156 A75 2.09021 0.00002 0.00013 0.00010 0.00022 2.09043 A76 2.10090 0.00000 -0.00002 -0.00009 -0.00011 2.10079 A77 2.10253 0.00003 0.00024 0.00011 0.00034 2.10288 A78 2.07876 -0.00003 -0.00023 -0.00007 -0.00029 2.07847 D1 3.01072 0.00005 0.00589 0.00363 0.00952 3.02024 D2 0.98619 0.00002 0.00574 0.00333 0.00908 0.99526 D3 -1.12768 0.00003 0.00622 0.00351 0.00973 -1.11795 D4 0.99064 -0.00002 0.00547 0.00343 0.00889 0.99954 D5 -1.03389 -0.00004 0.00532 0.00313 0.00845 -1.02544 D6 3.13543 -0.00003 0.00580 0.00331 0.00910 -3.13866 D7 -1.13054 0.00001 0.00532 0.00362 0.00894 -1.12160 D8 3.12812 -0.00001 0.00517 0.00332 0.00849 3.13661 D9 1.01425 0.00000 0.00565 0.00350 0.00914 1.02339 D10 0.14213 -0.00001 -0.00598 -0.00288 -0.00886 0.13326 D11 -3.04778 -0.00004 -0.00609 -0.00414 -0.01024 -3.05802 D12 2.18816 -0.00002 -0.00605 -0.00298 -0.00903 2.17913 D13 -1.00175 -0.00005 -0.00616 -0.00424 -0.01040 -1.01215 D14 -1.98724 0.00002 -0.00544 -0.00289 -0.00833 -1.99557 D15 1.10604 -0.00002 -0.00554 -0.00415 -0.00970 1.09634 D16 0.43662 0.00001 0.00293 0.00219 0.00513 0.44175 D17 2.48264 0.00000 0.00263 0.00206 0.00469 2.48733 D18 -1.68633 -0.00002 0.00230 0.00159 0.00390 -1.68243 D19 2.57478 0.00004 0.00356 0.00241 0.00597 2.58074 D20 -1.66239 0.00003 0.00326 0.00228 0.00553 -1.65686 D21 0.45183 0.00001 0.00293 0.00181 0.00473 0.45657 D22 -1.66338 0.00001 0.00344 0.00212 0.00556 -1.65782 D23 0.38264 0.00000 0.00313 0.00199 0.00513 0.38776 D24 2.49686 -0.00002 0.00281 0.00152 0.00433 2.50119 D25 0.88325 -0.00002 -0.00372 -0.00466 -0.00839 0.87486 D26 -1.14729 -0.00002 -0.00364 -0.00445 -0.00808 -1.15538 D27 3.00566 -0.00004 -0.00362 -0.00437 -0.00799 2.99767 D28 -1.23939 -0.00003 -0.00429 -0.00502 -0.00931 -1.24870 D29 3.01325 -0.00002 -0.00421 -0.00481 -0.00901 3.00425 D30 0.88302 -0.00004 -0.00419 -0.00473 -0.00892 0.87410 D31 3.00099 -0.00004 -0.00404 -0.00532 -0.00936 2.99163 D32 0.97045 -0.00004 -0.00395 -0.00511 -0.00906 0.96139 D33 -1.15978 -0.00006 -0.00393 -0.00503 -0.00897 -1.16875 D34 1.52130 -0.00001 -0.00341 -0.00245 -0.00585 1.51545 D35 -0.52730 -0.00001 -0.00374 -0.00216 -0.00590 -0.53320 D36 -2.64760 -0.00001 -0.00371 -0.00225 -0.00596 -2.65356 D37 -2.64951 0.00002 -0.00303 -0.00204 -0.00507 -2.65458 D38 1.58507 0.00001 -0.00336 -0.00175 -0.00512 1.57995 D39 -0.53523 0.00002 -0.00333 -0.00185 -0.00518 -0.54041 D40 -0.61018 0.00000 -0.00351 -0.00210 -0.00561 -0.61579 D41 -2.65878 0.00000 -0.00385 -0.00181 -0.00566 -2.66444 D42 1.50410 0.00000 -0.00381 -0.00190 -0.00572 1.49838 D43 -2.77401 0.00001 -0.00048 0.00332 0.00284 -2.77117 D44 -0.73480 0.00001 -0.00024 0.00310 0.00285 -0.73195 D45 1.39505 -0.00001 0.00002 0.00302 0.00304 1.39809 D46 -0.65989 0.00003 -0.00097 0.00362 0.00265 -0.65725 D47 1.37932 0.00002 -0.00074 0.00339 0.00266 1.38198 D48 -2.77401 0.00001 -0.00047 0.00332 0.00285 -2.77117 D49 1.37925 0.00002 -0.00073 0.00340 0.00268 1.38193 D50 -2.86473 0.00002 -0.00049 0.00318 0.00269 -2.86204 D51 -0.73487 0.00001 -0.00023 0.00310 0.00288 -0.73200 D52 -0.53747 0.00002 -0.00298 -0.00154 -0.00452 -0.54199 D53 1.50181 0.00000 -0.00346 -0.00159 -0.00505 1.49677 D54 -2.64987 -0.00001 -0.00336 -0.00195 -0.00530 -2.65517 D55 -2.65178 0.00002 -0.00266 -0.00173 -0.00439 -2.65617 D56 -0.61249 0.00000 -0.00314 -0.00178 -0.00492 -0.61742 D57 1.51900 -0.00001 -0.00304 -0.00213 -0.00518 1.51383 D58 1.58279 0.00001 -0.00300 -0.00144 -0.00444 1.57835 D59 -2.66111 0.00000 -0.00348 -0.00149 -0.00497 -2.66608 D60 -0.52961 -0.00001 -0.00338 -0.00184 -0.00522 -0.53484 D61 -1.15995 -0.00006 -0.00397 -0.00505 -0.00902 -1.16897 D62 0.88286 -0.00004 -0.00422 -0.00474 -0.00897 0.87389 D63 3.00557 -0.00004 -0.00366 -0.00440 -0.00806 2.99751 D64 3.00089 -0.00004 -0.00409 -0.00534 -0.00944 2.99145 D65 -1.23949 -0.00003 -0.00434 -0.00504 -0.00938 -1.24888 D66 0.88322 -0.00002 -0.00378 -0.00469 -0.00847 0.87475 D67 0.97028 -0.00004 -0.00399 -0.00513 -0.00912 0.96117 D68 3.01309 -0.00002 -0.00424 -0.00482 -0.00906 3.00402 D69 -1.14739 -0.00002 -0.00368 -0.00447 -0.00815 -1.15554 D70 0.45328 0.00001 0.00277 0.00159 0.00435 0.45763 D71 2.49828 -0.00002 0.00264 0.00131 0.00395 2.50224 D72 -1.68496 -0.00002 0.00214 0.00138 0.00353 -1.68143 D73 -1.66089 0.00002 0.00310 0.00205 0.00515 -1.65574 D74 0.38412 0.00000 0.00297 0.00177 0.00474 0.38886 D75 2.48406 0.00000 0.00247 0.00185 0.00432 2.48838 D76 2.57632 0.00004 0.00340 0.00218 0.00557 2.58189 D77 -1.66186 0.00001 0.00328 0.00189 0.00517 -1.65669 D78 0.43808 0.00001 0.00277 0.00197 0.00474 0.44283 D79 3.13602 -0.00003 0.00571 0.00326 0.00896 -3.13821 D80 -1.12710 0.00003 0.00613 0.00346 0.00959 -1.11752 D81 1.01486 0.00000 0.00555 0.00345 0.00899 1.02385 D82 0.99120 -0.00002 0.00538 0.00338 0.00876 0.99995 D83 3.01126 0.00005 0.00580 0.00358 0.00939 3.02064 D84 -1.12996 0.00001 0.00523 0.00357 0.00879 -1.12117 D85 -1.03336 -0.00004 0.00523 0.00309 0.00832 -1.02505 D86 0.98670 0.00002 0.00565 0.00329 0.00894 0.99564 D87 3.12866 -0.00001 0.00508 0.00328 0.00835 3.13701 D88 1.10625 -0.00002 -0.00560 -0.00418 -0.00978 1.09647 D89 -1.98687 0.00002 -0.00555 -0.00294 -0.00849 -1.99537 D90 -1.00151 -0.00005 -0.00623 -0.00427 -0.01050 -1.01200 D91 2.18855 -0.00002 -0.00618 -0.00304 -0.00921 2.17934 D92 -3.04754 -0.00004 -0.00615 -0.00417 -0.01032 -3.05786 D93 0.14252 -0.00001 -0.00610 -0.00293 -0.00904 0.13348 D94 -2.96798 -0.00003 0.00081 0.00020 0.00102 -2.96697 D95 0.09925 0.00000 0.00143 0.00069 0.00213 0.10138 D96 0.12575 -0.00007 0.00076 -0.00102 -0.00025 0.12550 D97 -3.09019 -0.00003 0.00139 -0.00052 0.00086 -3.08933 D98 2.99256 -0.00001 -0.00137 -0.00139 -0.00277 2.98979 D99 -0.10339 0.00001 -0.00137 -0.00032 -0.00169 -0.10508 D100 -0.10122 0.00003 -0.00133 -0.00018 -0.00152 -0.10274 D101 3.08602 0.00004 -0.00133 0.00089 -0.00044 3.08558 D102 -0.02461 0.00004 0.00057 0.00121 0.00178 -0.02283 D103 3.07149 0.00002 0.00056 0.00014 0.00070 3.07219 D104 -3.09178 0.00001 -0.00006 0.00070 0.00064 -3.09114 D105 0.00432 -0.00001 -0.00008 -0.00036 -0.00044 0.00388 D106 -0.02456 0.00004 0.00057 0.00120 0.00176 -0.02279 D107 -3.09177 0.00001 -0.00005 0.00070 0.00065 -3.09111 D108 3.07148 0.00002 0.00057 0.00014 0.00070 3.07218 D109 0.00427 -0.00001 -0.00005 -0.00036 -0.00041 0.00387 D110 2.99276 -0.00001 -0.00143 -0.00143 -0.00286 2.98989 D111 -0.10117 0.00003 -0.00134 -0.00019 -0.00153 -0.10270 D112 -0.10325 0.00001 -0.00141 -0.00035 -0.00177 -0.10502 D113 3.08601 0.00004 -0.00132 0.00089 -0.00043 3.08557 D114 -2.96818 -0.00003 0.00086 0.00023 0.00111 -2.96707 D115 0.12570 -0.00007 0.00077 -0.00101 -0.00024 0.12546 D116 0.09910 0.00000 0.00147 0.00072 0.00220 0.10129 D117 -3.09021 -0.00003 0.00138 -0.00053 0.00085 -3.08936 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.033532 0.001800 NO RMS Displacement 0.007588 0.001200 NO Predicted change in Energy=-5.128589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:12:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.214584 5.981380 0.418949 2 1 0 5.363897 6.165921 1.130686 3 1 0 5.758466 5.681373 -0.565374 4 6 0 7.041010 4.811893 0.935961 5 1 0 7.813634 4.540975 0.168608 6 1 0 6.354843 3.929757 1.041868 7 6 0 7.715352 5.079025 2.269296 8 1 0 7.139268 5.861298 2.831149 9 1 0 7.697867 4.145551 2.890815 10 6 0 9.150631 5.532614 2.094155 11 1 0 9.172825 6.371035 1.344456 12 1 0 9.758234 4.694288 1.662401 13 6 0 9.782478 5.995464 3.392258 14 1 0 10.221668 5.113258 3.927476 15 1 0 9.001865 6.434259 4.068115 16 6 0 10.868631 7.027906 3.146051 17 1 0 11.558657 7.060508 4.029471 18 1 0 11.482799 6.714375 2.261078 19 6 0 10.282769 8.406889 2.914395 20 1 0 9.275137 8.310424 2.423625 21 1 0 10.116217 8.911490 3.902337 22 6 0 11.163203 9.279511 2.042740 23 1 0 12.111949 9.511658 2.594076 24 1 0 11.449205 8.717426 1.114433 25 6 0 10.471210 10.574759 1.658897 26 1 0 9.705955 10.839623 2.435688 27 1 0 11.227723 11.403989 1.641942 28 6 0 9.800163 10.532830 0.292916 29 1 0 9.323682 11.535051 0.104590 30 1 0 10.590718 10.393610 -0.494446 31 6 0 8.784139 9.478338 0.178650 32 6 0 7.609776 9.500596 1.014470 33 6 0 8.978181 8.374819 -0.727710 34 6 0 6.731276 8.369270 1.055614 35 1 0 7.429636 10.340551 1.658583 36 6 0 8.083783 7.255463 -0.706554 37 1 0 9.820980 8.369861 -1.393089 38 6 0 6.998333 7.210780 0.241077 39 1 0 5.894653 8.369573 1.728761 40 1 0 8.262340 6.416703 -1.352661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124408 0.000000 3 H 1.125584 1.807510 0.000000 4 C 1.522491 2.164259 2.157527 0.000000 5 H 2.166656 3.093098 2.462307 1.122130 0.000000 6 H 2.148687 2.447508 2.450929 1.122588 1.806721 7 C 2.547613 2.829685 3.496796 1.517854 2.170726 8 H 2.586149 2.477157 3.670879 2.168558 3.047482 9 H 3.417677 3.553500 4.250326 2.167240 2.753212 10 C 3.409996 3.958371 4.313004 2.512240 2.545318 11 H 3.124033 3.820432 3.972522 2.672532 2.564983 12 H 3.969916 4.664614 4.683531 2.815112 2.456907 13 C 4.644419 4.966650 5.652802 3.866507 4.047691 14 H 5.396306 5.703339 6.358351 4.376822 4.500581 15 H 4.614157 4.683514 5.705760 4.035767 4.494728 16 C 5.494766 5.925100 6.457678 4.944279 4.937914 17 H 6.539075 6.897701 7.527073 5.919054 5.939655 18 H 5.628926 6.246563 6.467141 5.010475 4.750250 19 C 5.353548 5.691999 6.325073 5.229455 5.346145 20 H 4.337068 4.644177 5.311591 4.409556 4.629238 21 H 5.995187 6.148555 7.027381 5.921400 6.192255 22 C 6.164673 6.645166 6.997144 6.178757 6.098008 23 H 7.209227 7.672787 8.063495 7.109962 7.004720 24 H 5.947344 6.598591 6.665123 5.892132 5.617357 25 C 6.384001 6.767680 7.148605 6.745334 6.759454 26 H 6.313433 6.511527 7.155179 6.759042 6.956544 27 H 7.485450 7.879288 8.217867 7.841090 7.805618 28 C 5.795512 6.281099 6.372488 6.384007 6.313800 29 H 6.372486 6.749839 6.886593 7.148610 7.155518 30 H 6.281132 6.916217 6.749878 6.767721 6.511925 31 C 4.346156 4.855567 4.911742 5.038624 5.031852 32 C 3.832243 4.022130 4.528765 4.723727 5.035363 33 C 3.831559 4.625572 4.200901 4.383477 4.105839 34 C 2.524744 2.594244 3.286145 3.572839 4.076042 35 H 4.692059 4.687588 5.426484 5.589210 6.000213 36 C 2.526648 3.458371 2.811546 3.123502 2.864845 37 H 4.689820 5.576054 4.941366 5.080536 4.596597 38 C 1.468784 2.134131 2.127608 2.497868 2.792459 39 H 2.742523 2.344243 3.536668 3.820963 4.557931 40 H 2.742519 3.825033 2.725787 3.050386 2.456410 6 7 8 9 10 6 H 0.000000 7 C 2.162957 0.000000 8 H 2.747307 1.122275 0.000000 9 H 2.295405 1.121591 1.805376 0.000000 10 C 3.390116 1.515401 2.167204 2.160818 0.000000 11 H 3.740644 2.156118 2.570105 3.085370 1.124941 12 H 3.542970 2.165574 3.096267 2.460738 1.121778 13 C 4.641137 2.524660 2.705439 2.831824 1.516090 14 H 4.967871 3.005387 3.355993 2.894944 2.164266 15 H 4.736816 2.593747 2.308168 2.885244 2.175227 16 C 5.865185 3.809200 3.920241 4.292652 2.508766 17 H 6.768090 4.668563 4.733400 4.969830 3.446519 18 H 5.961250 4.107078 4.463069 4.617482 2.619815 19 C 6.243370 4.252347 4.045808 4.984103 3.196245 20 H 5.443125 3.591474 3.275092 4.477970 2.800050 21 H 6.866431 4.808197 4.394694 5.439280 3.952047 22 C 7.262364 5.439033 5.338335 6.251826 4.253507 23 H 8.167694 6.251702 6.173240 6.954659 4.985190 24 H 6.991391 5.339787 5.447948 6.174959 4.048002 25 C 7.840998 6.178222 5.890053 7.109414 5.230354 26 H 7.805058 6.097104 5.614980 7.003583 5.346903 27 H 8.942549 7.261920 6.989356 8.167282 6.244345 28 C 7.485434 6.164130 5.945267 7.208749 5.354298 29 H 8.217846 6.996638 6.663127 8.062943 6.325944 30 H 7.879358 6.644608 6.596510 7.672472 5.692450 31 C 6.118282 4.986689 4.777482 6.080662 4.401388 32 C 5.710504 4.597394 4.094654 5.674940 4.391450 33 C 5.456361 4.630231 4.729150 5.711361 4.008839 34 C 4.455464 3.642408 3.099823 4.705535 3.870201 35 H 6.529456 5.304550 4.639281 6.322054 5.125212 36 C 4.136004 3.705173 3.918054 4.770907 3.456927 37 H 6.136582 5.355029 5.597200 6.379988 4.545351 38 C 3.438089 3.028559 2.923942 4.111702 3.298867 39 H 4.516145 3.799320 3.009281 4.737544 4.333963 40 H 3.944263 3.899635 4.367383 4.846014 3.667590 11 12 13 14 15 11 H 0.000000 12 H 1.804238 0.000000 13 C 2.169383 2.164729 0.000000 14 H 3.058442 2.349654 1.121442 0.000000 15 H 2.729752 3.063830 1.121910 1.803536 0.000000 16 C 2.559879 2.979928 1.518645 2.166809 2.165048 17 H 3.657441 3.800466 2.166835 2.364259 2.632653 18 H 2.508797 2.722736 2.165062 2.632662 3.082026 19 C 2.800247 3.952978 2.508708 3.446457 2.619743 20 H 2.221779 3.726834 2.560212 3.657781 2.509785 21 H 3.726480 4.788555 2.979055 3.799778 2.721384 22 C 3.592831 4.810703 3.809536 4.668659 4.107187 23 H 4.479231 5.441971 4.292686 4.969612 4.616904 24 H 3.277250 4.398328 3.921166 4.733929 4.463918 25 C 4.410892 5.923537 4.944577 5.919182 5.010693 26 H 4.630690 6.194018 4.938296 5.939920 4.750557 27 H 5.444421 6.868763 5.865533 6.768242 5.961457 28 C 4.338182 5.997151 5.494900 6.539071 5.629182 29 H 5.312917 7.029342 6.458040 7.527301 6.467703 30 H 4.644684 6.150390 5.924813 6.897225 6.246429 31 C 3.341483 5.102697 4.842971 5.930777 4.943861 32 C 3.513711 5.304365 4.760301 5.878463 4.545887 33 C 2.889101 4.457289 4.825180 5.818487 5.173613 34 C 3.168206 4.799600 4.517155 5.570641 4.239694 35 H 4.346773 6.107591 5.236533 6.345700 4.851481 36 C 2.484927 3.869800 4.612311 5.534783 4.930995 37 H 3.451024 4.780146 5.342171 6.250954 5.851688 38 C 2.578959 3.996243 4.377031 5.327197 4.389003 39 H 3.858530 5.332859 4.849619 5.844741 4.344282 40 H 2.847018 3.780875 5.000252 5.780812 5.471017 16 17 18 19 20 16 C 0.000000 17 H 1.121441 0.000000 18 H 1.121909 1.803546 0.000000 19 C 1.516078 2.164261 2.175200 0.000000 20 H 2.169326 3.058675 2.729023 1.124937 0.000000 21 H 2.164713 2.350092 3.064081 1.121780 1.804240 22 C 2.524637 3.004573 2.594173 1.515393 2.156153 23 H 2.831880 2.893896 2.886435 2.160791 3.085372 24 H 2.705368 3.354819 2.308276 2.167226 2.570254 25 C 3.866489 4.376314 4.035901 2.512259 2.672566 26 H 4.047915 4.500485 4.495034 2.545599 2.565657 27 H 4.641270 4.967458 4.737179 3.390381 3.740824 28 C 4.643974 5.395476 4.613623 3.409499 3.123245 29 H 5.652584 6.357778 5.705361 4.312801 3.972216 30 H 4.965725 5.701957 4.682467 3.957536 3.819105 31 C 4.376665 5.326601 4.388481 3.298211 2.577793 32 C 4.612805 5.535154 4.931265 3.456994 2.485087 33 C 4.515971 5.569294 4.238282 3.868838 3.165950 34 C 4.825649 5.818960 5.173857 4.008689 2.888970 35 H 5.001286 5.781748 5.471772 3.668308 2.848259 36 C 4.759172 5.877303 4.544549 4.390056 3.511451 37 H 4.847908 5.842781 4.342259 4.332325 3.856006 38 C 4.842677 5.930520 4.943406 4.400549 3.340145 39 H 5.343149 6.252028 5.852386 4.545623 3.451667 40 H 5.234953 6.344095 4.849647 5.123548 4.344224 21 22 23 24 25 21 H 0.000000 22 C 2.165576 0.000000 23 H 2.460629 1.121598 0.000000 24 H 3.096277 1.122270 1.805375 0.000000 25 C 2.815228 1.517846 2.167202 2.168548 0.000000 26 H 2.457045 2.170698 2.752704 3.047680 1.122128 27 H 3.543640 2.162917 2.295502 2.746805 1.122596 28 C 3.969453 2.547659 3.417964 2.586488 1.522487 29 H 4.683382 3.496816 4.250422 3.671054 2.157511 30 H 4.664069 2.829535 3.554005 2.476910 2.164252 31 C 3.995196 3.028912 4.112142 2.925278 2.497895 32 C 3.868988 3.705815 4.771252 3.919766 3.123607 33 C 4.797965 3.642551 4.706077 3.101100 3.572781 34 C 4.455969 4.630867 5.711704 4.731123 4.383519 35 H 3.780789 3.900373 4.846263 4.368932 3.050578 36 C 5.302366 4.597630 5.675446 4.096265 4.723652 37 H 5.331235 3.799203 4.738114 3.009914 3.820863 38 C 5.100827 4.987161 6.081095 4.779434 5.038595 39 H 4.779090 5.355762 6.380274 5.599236 5.080610 40 H 6.105393 5.304660 6.322576 4.640688 5.589099 26 27 28 29 30 26 H 0.000000 27 H 1.806742 0.000000 28 C 2.166673 2.148654 0.000000 29 H 2.462473 2.450714 1.125588 0.000000 30 H 3.093125 2.447610 1.124410 1.807515 0.000000 31 C 2.792323 3.438089 1.468780 2.127595 2.134129 32 C 2.864756 4.135960 2.526647 2.811470 3.458369 33 C 4.075782 4.455508 2.524745 3.286207 2.594263 34 C 4.105602 5.456312 3.831549 4.200856 4.625574 35 H 2.456542 3.944191 2.742520 2.725645 3.825022 36 C 5.035010 5.710521 3.832235 4.528816 4.022148 37 H 4.557685 4.516223 2.742531 3.536774 2.344273 38 C 5.031505 6.118264 4.346142 4.911741 4.855577 39 H 4.596403 6.136517 4.689812 4.941297 5.576056 40 H 5.999820 6.529484 4.692049 5.426557 4.687608 31 32 33 34 35 31 C 0.000000 32 C 1.441603 0.000000 33 C 1.441143 2.484974 0.000000 34 C 2.492659 1.432953 2.868599 0.000000 35 H 2.183642 1.073711 3.457815 2.176517 0.000000 36 C 2.493041 2.868314 1.432952 2.484970 3.942023 37 H 2.184977 3.458948 1.073808 3.942387 4.349120 38 C 2.887009 2.493041 2.492656 1.441141 3.462775 39 H 3.461406 2.175102 3.942387 1.073808 2.499169 40 H 3.462773 3.942023 2.176514 3.457812 5.015732 36 37 38 39 40 36 C 0.000000 37 H 2.175101 0.000000 38 C 1.441598 3.461402 0.000000 39 H 3.458943 5.016172 2.184974 0.000000 40 H 1.073712 2.499164 2.183638 4.349115 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6942618 0.4701551 0.3264874 Leave Link 202 at Fri May 8 17:12:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:12:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.083033208 ECS= 6.427026538 EG= 0.710376944 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.220436690 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.6602881989 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:12:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Fri May 8 17:12:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:12:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:12:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.369581289565986E-01 DIIS: error= 9.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.369581289565986E-01 IErMin= 1 ErrMin= 9.78D-04 ErrMax= 9.78D-04 EMaxC= 1.00D-01 BMatC= 6.39D-05 BMatP= 6.39D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.70D-04 MaxDP=2.50D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.371896177998678E-01 Delta-E= -0.000231488843 Rises=F Damp=F DIIS: error= 4.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.371896177998678E-01 IErMin= 2 ErrMin= 4.25D-04 ErrMax= 4.25D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 6.39D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03 Coeff-Com: -0.596D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.593D+00 0.159D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.82D-03 DE=-2.31D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.372403163640911E-01 Delta-E= -0.000050698564 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.372403163640911E-01 IErMin= 3 ErrMin= 5.24D-05 ErrMax= 5.24D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00-0.563D+00 0.138D+01 Coeff: 0.182D+00-0.563D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.63D-04 DE=-5.07D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.372412230627788E-01 Delta-E= -0.000000906699 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.372412230627788E-01 IErMin= 4 ErrMin= 6.04D-06 ErrMax= 6.04D-06 EMaxC= 1.00D-01 BMatC= 4.10D-09 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-01 0.223D+00-0.605D+00 0.145D+01 Coeff: -0.712D-01 0.223D+00-0.605D+00 0.145D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=2.64D-05 DE=-9.07D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.372412453274364E-01 Delta-E= -0.000000022265 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.372412453274364E-01 IErMin= 5 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 4.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-01-0.672D-01 0.185D+00-0.561D+00 0.142D+01 Coeff: 0.214D-01-0.672D-01 0.185D+00-0.561D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=5.92D-06 DE=-2.23D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.372412463120781E-01 Delta-E= -0.000000000985 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.372412463120781E-01 IErMin= 6 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-02 0.200D-01-0.551D-01 0.173D+00-0.555D+00 0.142D+01 Coeff: -0.638D-02 0.200D-01-0.551D-01 0.173D+00-0.555D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.14D-06 DE=-9.85D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.372412463486853E-01 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 4.17D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.372412463486853E-01 IErMin= 7 ErrMin= 4.17D-08 ErrMax= 4.17D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 5.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.514D-02 0.141D-01-0.443D-01 0.151D+00-0.494D+00 Coeff-Com: 0.138D+01 Coeff: 0.164D-02-0.514D-02 0.141D-01-0.443D-01 0.151D+00-0.494D+00 Coeff: 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=2.22D-07 DE=-3.66D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.372412463452747E-01 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 8.91D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin=-0.372412463486853E-01 IErMin= 8 ErrMin= 8.91D-09 ErrMax= 8.91D-09 EMaxC= 1.00D-01 BMatC= 7.85D-15 BMatP= 1.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.752D-03-0.207D-02 0.654D-02-0.234D-01 0.894D-01 Coeff-Com: -0.397D+00 0.133D+01 Coeff: -0.240D-03 0.752D-03-0.207D-02 0.654D-02-0.234D-01 0.894D-01 Coeff: -0.397D+00 0.133D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=5.11D-08 DE= 3.41D-12 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=3.72D-09 MaxDP=5.11D-08 DE= 3.41D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.372412463453E-01 A.U. after 9 cycles Convg = 0.3723D-08 -V/T = 0.9997 KE=-1.435003529871D+02 PE=-1.092698207429D+03 EE= 5.885010309709D+02 Leave Link 502 at Fri May 8 17:12:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:12:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:12:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:12:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.03312191D-02-2.28192863D-02 3.81667894D-02 Cartesian Forces: Max 0.055749155 RMS 0.015209017 Leave Link 716 at Fri May 8 17:12:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:12:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6765097575 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:12:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.121D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:12:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:12:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.048752094416 Leave Link 401 at Fri May 8 17:13:00 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:13:02 2009, MaxMem= 157286400 cpu: 2.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU -0.000010 UV 0.000000 TOTAL -230.599084 ITN= 1 MaxIt= 64 E= -230.5990735606 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5990869446 DE=-1.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5990880573 DE=-1.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5990881873 DE=-1.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5990882110 DE=-2.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5990882174 DE=-6.40D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7604931208 ( 135) 0.9259600 ( 103) 0.1861669 ( 101)-0.1670945 ( 98)-0.1613222 ( 113)-0.1233501 ( 116)-0.1221524 ( 100) 0.0644730 ( 110)-0.0429725 ( 175)-0.0429193 ( 158)-0.0423495 ( 60) 0.0396732 ( 3)-0.0368764 ( 40)-0.0361211 ( 29)-0.0336695 ( 78) 0.0332789 ( 162)-0.0332365 ( 71) 0.0328456 ( 105) 0.0300509 ( 107) 0.0287912 ( 70)-0.0187204 ( 69) 0.0170280 ( 67) 0.0168230 ( 59)-0.0139735 ( 62)-0.0135314 ( 122)-0.0126325 ( 136)-0.0123236 ( 61)-0.0122029 ( 8) 0.0117157 ( 139)-0.0114165 ( 168) 0.0108918 ( 117)-0.0108544 ( 51) 0.0107392 ( 171) 0.0103861 ( 133) 0.0099372 ( 1) 0.0089652 ( 150)-0.0089564 ( 14) 0.0085752 ( 74)-0.0083341 ( 52)-0.0083088 ( 147) 0.0081196 ( 119) 0.0080769 ( 57)-0.0071995 ( 129)-0.0071493 ( 26) 0.0068250 ( 56)-0.0066239 ( 6) 0.0063105 ( 31)-0.0062769 ( 81) 0.0062282 ( 170) 0.0061097 ( 152) 0.0060915 ( ( 2) EIGENVALUE -230.5990882196 ( 82) 0.6192334 ( 151) 0.6101925 ( 36)-0.1840865 ( 163)-0.1817605 ( 102)-0.1486676 ( 161) 0.1449522 ( 115) 0.1293820 ( 35) 0.1274092 ( 160) 0.1073496 ( 75) 0.0920375 ( 140)-0.0890486 ( 166)-0.0884411 ( 167) 0.0880135 ( 10) 0.0764284 ( 73) 0.0757517 ( 12)-0.0753763 ( 7)-0.0746988 ( 137) 0.0742978 ( 173) 0.0729416 ( 134)-0.0526105 ( 72)-0.0524869 ( 128) 0.0441112 ( 46) 0.0436197 ( 47) 0.0435885 ( 125) 0.0431186 ( 120)-0.0412866 ( 118)-0.0411194 ( 142) 0.0337509 ( 17) 0.0272160 ( 144)-0.0241682 ( 65)-0.0238881 ( 18)-0.0223489 ( 77) 0.0220534 ( 109)-0.0171594 ( 58) 0.0162244 ( 13)-0.0160097 ( 132)-0.0156178 ( 164) 0.0139232 ( 104)-0.0138463 ( 50)-0.0135612 ( 43) 0.0134339 ( 130)-0.0132609 ( 53) 0.0130840 ( 44) 0.0119855 ( 91) 0.0116846 ( 20) 0.0115048 ( 131)-0.0113778 ( 4)-0.0111028 ( 37)-0.0110049 ( 121) 0.0108522 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.130281D+00 2 0.839434D-08 0.184108D+01 3 0.199297D-07 -0.704440D-06 0.587044D+00 4 -0.384514D-06 0.317992D-07 0.256444D-08 0.143899D+01 5 -0.567743D-07 -0.167066D-06 -0.103085D-05 0.391566D-07 0.571676D+00 6 0.340496D-07 -0.393740D-08 -0.159689D-07 -0.747075D-06 -0.228689D-08 6 6 0.143093D+01 MCSCF converged. Leave Link 510 at Fri May 8 17:13:17 2009, MaxMem= 157286400 cpu: 14.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:13:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 416715 TIMES. Leave Link 702 at Fri May 8 17:13:20 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861111 KCalc= 0 KAssym= 615873 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:13:28 2009, MaxMem= 157286400 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.67223863D-02-3.51813236D-02 5.87618004D-02 Cartesian Forces: Max 0.013660986 RMS 0.002622757 Leave Link 716 at Fri May 8 17:13:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:13:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.578224356 ECS= 2.168842132 EG= 0.210386759 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.957453247 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 118.2418750819 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:13:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:13:28 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:13:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:13:28 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.542799571422279E-01 DIIS: error= 3.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.542799571422279E-01 IErMin= 1 ErrMin= 3.30D-04 ErrMax= 3.30D-04 EMaxC= 1.00D-01 BMatC= 7.14D-06 BMatP= 7.14D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.44D-04 MaxDP=6.16D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.542583973899582E-01 Delta-E= -0.000021559752 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.542583973899582E-01 IErMin= 2 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 8.78D-07 BMatP= 7.14D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.491D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.490D+00 0.149D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=8.33D-05 MaxDP=3.83D-04 DE=-2.16D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.542548630747888E-01 Delta-E= -0.000003534315 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.542548630747888E-01 IErMin= 3 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 8.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D+00-0.494D+00 0.135D+01 Coeff: 0.143D+00-0.494D+00 0.135D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=6.11D-05 DE=-3.53D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.542548069959281E-01 Delta-E= -0.000000056079 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.542548069959281E-01 IErMin= 4 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-01 0.282D+00-0.822D+00 0.162D+01 Coeff: -0.808D-01 0.282D+00-0.822D+00 0.162D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=1.24D-05 DE=-5.61D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.542548043087692E-01 Delta-E= -0.000000002687 Rises=F Damp=F DIIS: error= 4.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.542548043087692E-01 IErMin= 5 ErrMin= 4.97D-07 ErrMax= 4.97D-07 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 3.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-01-0.912D-01 0.271D+00-0.689D+00 0.148D+01 Coeff: 0.262D-01-0.912D-01 0.271D+00-0.689D+00 0.148D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=3.05D-06 DE=-2.69D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.542548041956650E-01 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.542548041956650E-01 IErMin= 6 ErrMin= 4.06D-08 ErrMax= 4.06D-08 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 1.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.931D-02 0.325D-01-0.968D-01 0.251D+00-0.583D+00 0.141D+01 Coeff: -0.931D-02 0.325D-01-0.968D-01 0.251D+00-0.583D+00 0.141D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=2.65D-07 DE=-1.13D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.542548041944144E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.542548041944144E-01 IErMin= 7 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 2.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-02-0.134D-01 0.400D-01-0.104D+00 0.243D+00-0.702D+00 Coeff-Com: 0.153D+01 Coeff: 0.384D-02-0.134D-01 0.400D-01-0.104D+00 0.243D+00-0.702D+00 Coeff: 0.153D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=7.15D-08 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.542548041943434E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.67D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.542548041943434E-01 IErMin= 8 ErrMin= 2.67D-09 ErrMax= 2.67D-09 EMaxC= 1.00D-01 BMatC= 6.39D-16 BMatP= 1.26D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.476D-02-0.142D-01 0.367D-01-0.859D-01 0.253D+00 Coeff-Com: -0.693D+00 0.150D+01 Coeff: -0.136D-02 0.476D-02-0.142D-01 0.367D-01-0.859D-01 0.253D+00 Coeff: -0.693D+00 0.150D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=1.68D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=4.19D-09 MaxDP=1.68D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.542548041943E-01 A.U. after 9 cycles Convg = 0.4190D-08 -V/T = 1.0011 KE=-4.945494130062D+01 PE=-1.664013816810D+02 EE= 9.766870270397D+01 Leave Link 502 at Fri May 8 17:13:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:13:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:13:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:13:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.87939064D-02-3.67404597D-02 6.13669330D-02 Cartesian Forces: Max 0.069144937 RMS 0.017074303 Leave Link 716 at Fri May 8 17:13:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054254804194 ONIOM: gridpoint 2 method: high system: model energy: -230.599088219563 ONIOM: gridpoint 3 method: low system: real energy: -0.037241246345 ONIOM: extrapolated energy = -230.690584270103 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.82596990D-02-2.12601502D-02 3.55616568D-02 ONIOM: Dipole moment (Debye): X= 0.0718 Y= -0.0540 Z= 0.0904 Tot= 0.1275 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:13:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.82596990D-02-2.12601502D-02 3.55616568D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009091 -0.000056512 -0.000033021 2 1 0.000019164 0.000006708 0.000009712 3 1 0.000030746 0.000015899 0.000006036 4 6 -0.000041922 0.000104022 -0.000019829 5 1 -0.000001623 -0.000006815 -0.000003814 6 1 -0.000033429 -0.000010453 0.000014142 7 6 0.000049308 0.000098660 -0.000002424 8 1 0.000001375 -0.000038256 0.000017920 9 1 0.000009417 -0.000072126 -0.000012234 10 6 0.000007959 0.000071411 0.000065417 11 1 0.000043106 0.000006692 0.000037077 12 1 0.000012630 -0.000034103 0.000035550 13 6 0.000047879 0.000098175 -0.000097030 14 1 0.000007508 0.000029429 0.000029960 15 1 -0.000016715 -0.000003297 -0.000049853 16 6 -0.000141722 -0.000028270 -0.000021875 17 1 0.000006293 -0.000040896 -0.000010897 18 1 -0.000031264 0.000040279 -0.000011020 19 6 0.000014138 -0.000088105 -0.000034428 20 1 0.000009850 -0.000046551 0.000030271 21 1 0.000040862 -0.000005287 0.000030155 22 6 -0.000064431 -0.000084684 -0.000020737 23 1 0.000021067 0.000048379 0.000048820 24 1 0.000030561 0.000011771 0.000023784 25 6 -0.000048661 -0.000032649 -0.000093775 26 1 -0.000000379 0.000007205 0.000001797 27 1 0.000026783 0.000013894 -0.000018238 28 6 -0.000001624 0.000053252 0.000037198 29 1 -0.000013307 -0.000029131 0.000015057 30 1 -0.000002943 -0.000019126 0.000011331 31 6 -0.000079150 -0.000008977 -0.000059626 32 6 0.000077585 -0.000073867 -0.000006433 33 6 -0.000042615 0.000040279 0.000024666 34 6 0.000015726 -0.000019716 -0.000058113 35 1 0.000002592 -0.000023381 0.000009763 36 6 0.000002954 0.000014388 0.000105157 37 1 -0.000000185 -0.000025589 0.000026292 38 6 -0.000017514 0.000078686 -0.000057893 39 1 0.000033046 0.000000952 0.000014942 40 1 0.000017842 0.000007713 0.000016193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141722 RMS 0.000042296 Leave Link 716 at Fri May 8 17:13:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000181803 RMS 0.000031778 Search for a local minimum. Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31778D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.82D-06 DEPred=-5.13D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 7.07D-02 DXNew= 8.4853D-01 2.1197D-01 Trust test= 1.33D+00 RLast= 7.07D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00108 0.00509 0.00521 0.00541 0.00629 Eigenvalues --- 0.00869 0.01058 0.01099 0.01707 0.01875 Eigenvalues --- 0.01908 0.01936 0.02085 0.02095 0.02117 Eigenvalues --- 0.02123 0.02171 0.02825 0.03529 0.03650 Eigenvalues --- 0.03712 0.03747 0.03866 0.03887 0.04568 Eigenvalues --- 0.04734 0.04821 0.04890 0.04950 0.04977 Eigenvalues --- 0.04988 0.05152 0.05361 0.05381 0.06260 Eigenvalues --- 0.06493 0.06775 0.07157 0.08221 0.08226 Eigenvalues --- 0.08269 0.08271 0.08438 0.08532 0.08566 Eigenvalues --- 0.08596 0.08888 0.09548 0.09589 0.10053 Eigenvalues --- 0.12113 0.12192 0.12250 0.12279 0.12300 Eigenvalues --- 0.12534 0.12863 0.13725 0.15119 0.15951 Eigenvalues --- 0.15956 0.15968 0.15984 0.20323 0.21904 Eigenvalues --- 0.21920 0.21963 0.22014 0.22333 0.22858 Eigenvalues --- 0.23991 0.24130 0.24424 0.29782 0.29871 Eigenvalues --- 0.30147 0.30397 0.30583 0.30664 0.30765 Eigenvalues --- 0.30979 0.31087 0.31090 0.31095 0.31163 Eigenvalues --- 0.31175 0.31309 0.31312 0.31323 0.31328 Eigenvalues --- 0.31339 0.31344 0.31357 0.31375 0.31377 Eigenvalues --- 0.31384 0.31395 0.31401 0.31417 0.31665 Eigenvalues --- 0.33500 0.35289 0.36482 0.36485 0.36489 Eigenvalues --- 0.37404 0.41259 0.41570 0.44250 0.45524 Eigenvalues --- 0.45717 0.45938 0.51139 0.583501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.67705766D-07. DIIS coeffs: 1.30634 -0.25721 -0.16588 0.07714 0.03962 Iteration 1 RMS(Cart)= 0.00277118 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12482 -0.00001 -0.00008 0.00007 -0.00001 2.12481 R2 2.12705 -0.00002 -0.00024 0.00011 -0.00014 2.12691 R3 2.87709 -0.00008 0.00002 -0.00034 -0.00032 2.87677 R4 2.77560 -0.00007 -0.00027 0.00037 0.00011 2.77570 R5 2.12052 0.00000 -0.00005 0.00002 -0.00002 2.12050 R6 2.12138 0.00003 0.00006 0.00007 0.00013 2.12151 R7 2.86833 0.00004 -0.00001 0.00013 0.00012 2.86845 R8 2.12079 -0.00002 -0.00004 -0.00007 -0.00011 2.12068 R9 2.11950 0.00005 0.00008 0.00014 0.00022 2.11972 R10 2.86369 0.00000 -0.00009 0.00001 -0.00008 2.86361 R11 2.12583 -0.00002 -0.00003 -0.00004 -0.00007 2.12576 R12 2.11985 0.00002 0.00007 0.00002 0.00008 2.11994 R13 2.86500 -0.00015 0.00002 -0.00052 -0.00051 2.86449 R14 2.11922 -0.00001 0.00009 -0.00010 -0.00002 2.11920 R15 2.12010 -0.00002 -0.00003 -0.00005 -0.00008 2.12002 R16 2.86982 -0.00018 0.00007 -0.00061 -0.00054 2.86928 R17 2.11922 -0.00001 0.00009 -0.00010 -0.00002 2.11920 R18 2.12010 -0.00002 -0.00003 -0.00004 -0.00008 2.12002 R19 2.86497 -0.00014 0.00002 -0.00052 -0.00050 2.86447 R20 2.12582 -0.00002 -0.00003 -0.00004 -0.00007 2.12575 R21 2.11986 0.00002 0.00007 0.00002 0.00008 2.11994 R22 2.86368 0.00000 -0.00009 0.00002 -0.00007 2.86360 R23 2.11951 0.00005 0.00008 0.00013 0.00021 2.11973 R24 2.12078 -0.00002 -0.00004 -0.00007 -0.00011 2.12068 R25 2.86831 0.00004 -0.00001 0.00014 0.00012 2.86844 R26 2.12051 0.00000 -0.00005 0.00002 -0.00002 2.12049 R27 2.12140 0.00003 0.00005 0.00007 0.00012 2.12152 R28 2.87708 -0.00007 0.00002 -0.00033 -0.00032 2.87677 R29 2.12705 -0.00002 -0.00024 0.00010 -0.00014 2.12692 R30 2.12483 -0.00001 -0.00008 0.00007 -0.00001 2.12481 R31 2.77559 -0.00006 -0.00027 0.00037 0.00011 2.77570 R32 2.72423 -0.00010 0.00023 -0.00030 -0.00007 2.72416 R33 2.72337 -0.00010 0.00019 -0.00027 -0.00008 2.72329 R34 2.70789 -0.00008 0.00024 -0.00029 -0.00005 2.70784 R35 2.02902 -0.00001 0.00002 -0.00002 0.00000 2.02902 R36 2.70789 -0.00008 0.00024 -0.00029 -0.00005 2.70784 R37 2.02920 -0.00002 0.00002 -0.00003 -0.00001 2.02919 R38 2.72336 -0.00010 0.00019 -0.00027 -0.00008 2.72329 R39 2.02920 -0.00002 0.00002 -0.00003 -0.00001 2.02920 R40 2.72422 -0.00009 0.00023 -0.00030 -0.00007 2.72416 R41 2.02902 -0.00001 0.00002 -0.00002 0.00000 2.02902 A1 1.86577 0.00001 0.00019 0.00006 0.00025 1.86602 A2 1.89842 0.00000 0.00009 -0.00024 -0.00016 1.89826 A3 1.92089 0.00000 -0.00022 0.00015 -0.00008 1.92082 A4 1.88830 0.00001 0.00045 -0.00026 0.00019 1.88849 A5 1.91073 0.00000 -0.00029 0.00014 -0.00015 1.91058 A6 1.97624 -0.00003 -0.00019 0.00014 -0.00004 1.97620 A7 1.90390 -0.00002 0.00025 -0.00011 0.00013 1.90403 A8 1.87954 -0.00002 -0.00014 -0.00015 -0.00030 1.87924 A9 1.98698 0.00006 0.00032 0.00012 0.00044 1.98742 A10 1.87093 0.00001 0.00003 0.00003 0.00007 1.87100 A11 1.91484 -0.00002 -0.00017 0.00009 -0.00008 1.91476 A12 1.90390 -0.00002 -0.00030 0.00002 -0.00028 1.90362 A13 1.91176 -0.00001 0.00007 0.00012 0.00019 1.91195 A14 1.91068 -0.00003 -0.00035 -0.00031 -0.00066 1.91001 A15 1.95189 0.00006 0.00024 0.00020 0.00044 1.95233 A16 1.86994 0.00001 0.00000 -0.00005 -0.00005 1.86989 A17 1.91283 -0.00001 0.00027 0.00017 0.00044 1.91327 A18 1.90490 -0.00002 -0.00025 -0.00013 -0.00038 1.90453 A19 1.89525 0.00004 0.00026 0.00044 0.00071 1.89596 A20 1.91113 -0.00002 -0.00016 -0.00008 -0.00024 1.91089 A21 1.96833 0.00002 0.00016 -0.00004 0.00012 1.96845 A22 1.86481 0.00002 -0.00006 0.00024 0.00019 1.86499 A23 1.91225 -0.00005 -0.00015 -0.00037 -0.00052 1.91173 A24 1.90918 0.00000 -0.00006 -0.00018 -0.00024 1.90893 A25 1.90889 0.00004 -0.00003 0.00024 0.00020 1.90909 A26 1.92328 -0.00001 0.00000 -0.00016 -0.00015 1.92312 A27 1.94637 -0.00006 0.00008 -0.00032 -0.00025 1.94613 A28 1.86781 -0.00001 0.00007 0.00008 0.00015 1.86796 A29 1.90931 0.00000 -0.00007 -0.00006 -0.00013 1.90918 A30 1.90647 0.00004 -0.00004 0.00024 0.00019 1.90666 A31 1.90935 0.00000 -0.00008 -0.00007 -0.00014 1.90921 A32 1.90649 0.00003 -0.00004 0.00023 0.00019 1.90668 A33 1.94632 -0.00006 0.00008 -0.00031 -0.00024 1.94608 A34 1.86782 -0.00001 0.00007 0.00008 0.00015 1.86797 A35 1.90890 0.00004 -0.00003 0.00023 0.00020 1.90910 A36 1.92325 -0.00001 0.00001 -0.00015 -0.00015 1.92311 A37 1.91219 -0.00005 -0.00015 -0.00036 -0.00050 1.91169 A38 1.90917 0.00000 -0.00006 -0.00018 -0.00024 1.90893 A39 1.96833 0.00002 0.00016 -0.00004 0.00012 1.96845 A40 1.86481 0.00002 -0.00006 0.00024 0.00019 1.86500 A41 1.89531 0.00004 0.00026 0.00043 0.00069 1.89600 A42 1.91114 -0.00002 -0.00016 -0.00008 -0.00024 1.91090 A43 1.90487 -0.00002 -0.00024 -0.00012 -0.00037 1.90450 A44 1.91287 -0.00001 0.00027 0.00016 0.00043 1.91330 A45 1.95193 0.00006 0.00024 0.00019 0.00042 1.95235 A46 1.86994 0.00001 0.00000 -0.00005 -0.00005 1.86989 A47 1.91063 -0.00003 -0.00035 -0.00030 -0.00065 1.90998 A48 1.91176 -0.00001 0.00007 0.00012 0.00019 1.91195 A49 1.91482 -0.00002 -0.00017 0.00009 -0.00008 1.91474 A50 1.90385 -0.00002 -0.00029 0.00003 -0.00027 1.90358 A51 1.98704 0.00006 0.00031 0.00010 0.00041 1.98746 A52 1.87096 0.00001 0.00003 0.00003 0.00006 1.87102 A53 1.90393 -0.00002 0.00025 -0.00012 0.00012 1.90405 A54 1.87949 -0.00002 -0.00014 -0.00014 -0.00028 1.87922 A55 1.88828 0.00001 0.00046 -0.00026 0.00020 1.88848 A56 1.89841 0.00000 0.00009 -0.00024 -0.00016 1.89825 A57 1.97628 -0.00003 -0.00019 0.00013 -0.00006 1.97622 A58 1.86577 0.00001 0.00019 0.00006 0.00025 1.86602 A59 1.91071 0.00000 -0.00028 0.00015 -0.00014 1.91057 A60 1.92089 0.00000 -0.00022 0.00015 -0.00007 1.92082 A61 2.10287 -0.00001 0.00005 0.00000 0.00004 2.10291 A62 2.10079 -0.00001 -0.00007 0.00001 -0.00006 2.10073 A63 2.07847 0.00002 -0.00001 -0.00003 -0.00005 2.07842 A64 2.09888 0.00000 0.00007 0.00007 0.00015 2.09902 A65 2.09043 0.00001 0.00009 -0.00001 0.00009 2.09051 A66 2.09156 -0.00001 -0.00012 -0.00006 -0.00018 2.09138 A67 2.09997 -0.00002 0.00001 0.00001 0.00003 2.10000 A68 2.09315 0.00002 0.00009 0.00002 0.00011 2.09326 A69 2.08912 -0.00001 -0.00012 -0.00006 -0.00018 2.08894 A70 2.09997 -0.00002 0.00001 0.00001 0.00003 2.10000 A71 2.08913 -0.00001 -0.00012 -0.00006 -0.00018 2.08894 A72 2.09315 0.00002 0.00009 0.00002 0.00011 2.09326 A73 2.09888 0.00000 0.00007 0.00007 0.00014 2.09903 A74 2.09156 -0.00001 -0.00012 -0.00006 -0.00018 2.09137 A75 2.09043 0.00001 0.00009 -0.00001 0.00008 2.09051 A76 2.10079 -0.00001 -0.00007 0.00001 -0.00006 2.10073 A77 2.10288 -0.00001 0.00004 0.00000 0.00004 2.10292 A78 2.07847 0.00002 -0.00001 -0.00003 -0.00005 2.07842 D1 3.02024 0.00000 0.00189 0.00051 0.00240 3.02264 D2 0.99526 0.00001 0.00180 0.00061 0.00241 0.99767 D3 -1.11795 0.00001 0.00207 0.00062 0.00269 -1.11526 D4 0.99954 -0.00002 0.00137 0.00071 0.00208 1.00162 D5 -1.02544 -0.00001 0.00128 0.00081 0.00209 -1.02335 D6 -3.13866 -0.00001 0.00156 0.00082 0.00238 -3.13628 D7 -1.12160 -0.00001 0.00154 0.00062 0.00216 -1.11944 D8 3.13661 0.00000 0.00145 0.00072 0.00217 3.13878 D9 1.02339 0.00000 0.00172 0.00073 0.00245 1.02585 D10 0.13326 0.00000 -0.00155 -0.00084 -0.00239 0.13088 D11 -3.05802 -0.00002 -0.00245 -0.00145 -0.00389 -3.06191 D12 2.17913 0.00002 -0.00162 -0.00059 -0.00221 2.17692 D13 -1.01215 -0.00001 -0.00251 -0.00120 -0.00372 -1.01587 D14 -1.99557 0.00002 -0.00137 -0.00073 -0.00210 -1.99766 D15 1.09634 -0.00001 -0.00226 -0.00134 -0.00361 1.09273 D16 0.44175 0.00001 0.00103 0.00152 0.00256 0.44430 D17 2.48733 0.00000 0.00087 0.00135 0.00222 2.48955 D18 -1.68243 -0.00001 0.00048 0.00110 0.00158 -1.68085 D19 2.58074 0.00002 0.00145 0.00153 0.00298 2.58372 D20 -1.65686 0.00001 0.00129 0.00135 0.00264 -1.65422 D21 0.45657 0.00000 0.00090 0.00110 0.00200 0.45856 D22 -1.65782 0.00002 0.00122 0.00163 0.00285 -1.65497 D23 0.38776 0.00000 0.00106 0.00145 0.00251 0.39027 D24 2.50119 -0.00001 0.00067 0.00120 0.00187 2.50306 D25 0.87486 0.00002 -0.00245 -0.00171 -0.00416 0.87071 D26 -1.15538 -0.00002 -0.00244 -0.00220 -0.00464 -1.16002 D27 2.99767 -0.00001 -0.00235 -0.00189 -0.00424 2.99343 D28 -1.24870 0.00000 -0.00289 -0.00210 -0.00499 -1.25369 D29 3.00425 -0.00003 -0.00288 -0.00260 -0.00548 2.99877 D30 0.87410 -0.00003 -0.00279 -0.00228 -0.00508 0.86903 D31 2.99163 0.00000 -0.00290 -0.00206 -0.00496 2.98667 D32 0.96139 -0.00003 -0.00290 -0.00255 -0.00545 0.95594 D33 -1.16875 -0.00003 -0.00281 -0.00224 -0.00505 -1.17380 D34 1.51545 -0.00001 -0.00093 -0.00159 -0.00252 1.51293 D35 -0.53320 -0.00002 -0.00099 -0.00175 -0.00274 -0.53594 D36 -2.65356 -0.00002 -0.00099 -0.00172 -0.00271 -2.65628 D37 -2.65458 0.00002 -0.00060 -0.00131 -0.00191 -2.65649 D38 1.57995 0.00001 -0.00066 -0.00147 -0.00213 1.57783 D39 -0.54041 0.00001 -0.00066 -0.00144 -0.00210 -0.54251 D40 -0.61579 0.00001 -0.00079 -0.00133 -0.00212 -0.61791 D41 -2.66444 -0.00001 -0.00085 -0.00149 -0.00234 -2.66678 D42 1.49838 -0.00001 -0.00085 -0.00146 -0.00231 1.49607 D43 -2.77117 0.00001 0.00180 0.00252 0.00432 -2.76685 D44 -0.73195 0.00002 0.00181 0.00271 0.00452 -0.72742 D45 1.39809 -0.00001 0.00184 0.00247 0.00431 1.40240 D46 -0.65725 0.00002 0.00176 0.00256 0.00432 -0.65293 D47 1.38198 0.00003 0.00177 0.00276 0.00453 1.38650 D48 -2.77117 0.00001 0.00180 0.00252 0.00432 -2.76685 D49 1.38193 0.00003 0.00177 0.00276 0.00454 1.38646 D50 -2.86204 0.00004 0.00178 0.00296 0.00474 -2.85729 D51 -0.73200 0.00002 0.00182 0.00272 0.00453 -0.72746 D52 -0.54199 0.00001 -0.00051 -0.00126 -0.00177 -0.54376 D53 1.49677 -0.00001 -0.00070 -0.00127 -0.00197 1.49480 D54 -2.65517 -0.00002 -0.00084 -0.00153 -0.00237 -2.65755 D55 -2.65617 0.00002 -0.00044 -0.00113 -0.00157 -2.65774 D56 -0.61742 0.00001 -0.00063 -0.00115 -0.00178 -0.61919 D57 1.51383 -0.00001 -0.00077 -0.00141 -0.00218 1.51165 D58 1.57835 0.00001 -0.00050 -0.00128 -0.00179 1.57656 D59 -2.66608 0.00000 -0.00069 -0.00130 -0.00199 -2.66807 D60 -0.53484 -0.00002 -0.00083 -0.00156 -0.00239 -0.53723 D61 -1.16897 -0.00003 -0.00282 -0.00221 -0.00503 -1.17400 D62 0.87389 -0.00003 -0.00280 -0.00226 -0.00506 0.86883 D63 2.99751 -0.00001 -0.00237 -0.00187 -0.00424 2.99327 D64 2.99145 0.00000 -0.00291 -0.00204 -0.00495 2.98650 D65 -1.24888 0.00000 -0.00290 -0.00208 -0.00498 -1.25386 D66 0.87475 0.00002 -0.00246 -0.00170 -0.00416 0.87058 D67 0.96117 -0.00003 -0.00290 -0.00253 -0.00543 0.95574 D68 3.00402 -0.00003 -0.00289 -0.00257 -0.00546 2.99856 D69 -1.15554 -0.00001 -0.00245 -0.00219 -0.00464 -1.16018 D70 0.45763 0.00000 0.00079 0.00094 0.00173 0.45936 D71 2.50224 -0.00001 0.00056 0.00104 0.00161 2.50384 D72 -1.68143 -0.00001 0.00038 0.00096 0.00133 -1.68010 D73 -1.65574 0.00000 0.00118 0.00118 0.00236 -1.65339 D74 0.38886 0.00000 0.00095 0.00128 0.00223 0.39109 D75 2.48838 0.00000 0.00077 0.00119 0.00196 2.49034 D76 2.58189 0.00002 0.00134 0.00135 0.00268 2.58457 D77 -1.65669 0.00002 0.00111 0.00145 0.00256 -1.65413 D78 0.44283 0.00001 0.00093 0.00136 0.00229 0.44512 D79 -3.13821 -0.00001 0.00154 0.00078 0.00232 -3.13588 D80 -1.11752 0.00001 0.00205 0.00059 0.00264 -1.11487 D81 1.02385 0.00000 0.00170 0.00070 0.00240 1.02625 D82 0.99995 -0.00002 0.00136 0.00069 0.00204 1.00200 D83 3.02064 0.00000 0.00187 0.00049 0.00237 3.02301 D84 -1.12117 -0.00001 0.00152 0.00060 0.00212 -1.11906 D85 -1.02505 -0.00001 0.00127 0.00079 0.00205 -1.02299 D86 0.99564 0.00001 0.00178 0.00060 0.00238 0.99802 D87 3.13701 0.00000 0.00143 0.00070 0.00213 3.13914 D88 1.09647 -0.00001 -0.00227 -0.00134 -0.00361 1.09286 D89 -1.99537 0.00002 -0.00140 -0.00073 -0.00213 -1.99749 D90 -1.01200 -0.00001 -0.00253 -0.00120 -0.00373 -1.01573 D91 2.17934 0.00002 -0.00165 -0.00059 -0.00224 2.17710 D92 -3.05786 -0.00002 -0.00246 -0.00145 -0.00391 -3.06177 D93 0.13348 0.00000 -0.00158 -0.00084 -0.00243 0.13106 D94 -2.96697 -0.00001 -0.00018 -0.00012 -0.00030 -2.96726 D95 0.10138 0.00000 0.00040 0.00004 0.00044 0.10182 D96 0.12550 -0.00003 -0.00104 -0.00072 -0.00176 0.12374 D97 -3.08933 -0.00003 -0.00046 -0.00057 -0.00103 -3.09036 D98 2.98979 -0.00001 -0.00066 -0.00035 -0.00101 2.98878 D99 -0.10508 0.00001 -0.00018 0.00024 0.00007 -0.10501 D100 -0.10274 0.00001 0.00020 0.00025 0.00045 -0.10229 D101 3.08558 0.00003 0.00069 0.00085 0.00153 3.08711 D102 -0.02283 0.00002 0.00085 0.00047 0.00132 -0.02151 D103 3.07219 0.00000 0.00036 -0.00012 0.00025 3.07244 D104 -3.09114 0.00001 0.00026 0.00032 0.00058 -3.09056 D105 0.00388 -0.00001 -0.00023 -0.00027 -0.00050 0.00339 D106 -0.02279 0.00002 0.00084 0.00046 0.00131 -0.02148 D107 -3.09111 0.00001 0.00026 0.00032 0.00058 -3.09053 D108 3.07218 0.00000 0.00036 -0.00013 0.00024 3.07242 D109 0.00387 -0.00001 -0.00022 -0.00027 -0.00049 0.00337 D110 2.98989 -0.00001 -0.00069 -0.00036 -0.00105 2.98885 D111 -0.10270 0.00001 0.00020 0.00024 0.00044 -0.10226 D112 -0.10502 0.00001 -0.00019 0.00023 0.00004 -0.10498 D113 3.08557 0.00003 0.00069 0.00083 0.00152 3.08709 D114 -2.96707 -0.00001 -0.00015 -0.00010 -0.00026 -2.96733 D115 0.12546 -0.00003 -0.00104 -0.00071 -0.00175 0.12371 D116 0.10129 0.00000 0.00042 0.00004 0.00046 0.10175 D117 -3.08936 -0.00003 -0.00046 -0.00057 -0.00103 -3.09039 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.012360 0.001800 NO RMS Displacement 0.002772 0.001200 NO Predicted change in Energy=-1.596689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:13:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.213608 5.982126 0.420831 2 1 0 5.365109 6.166690 1.135159 3 1 0 5.754731 5.683347 -0.562502 4 6 0 7.040589 4.811898 0.934773 5 1 0 7.812550 4.542428 0.166261 6 1 0 6.354343 3.929603 1.039558 7 6 0 7.716144 5.075842 2.268201 8 1 0 7.139215 5.854758 2.833725 9 1 0 7.700936 4.139779 2.886083 10 6 0 9.150605 5.532024 2.093462 11 1 0 9.172366 6.369992 1.343302 12 1 0 9.759931 4.694202 1.663042 13 6 0 9.780929 5.997031 3.391220 14 1 0 10.219312 5.115847 3.928760 15 1 0 8.999584 6.437450 4.065103 16 6 0 10.867567 7.028307 3.144040 17 1 0 11.559190 7.059158 4.026263 18 1 0 11.479692 6.715257 2.257535 19 6 0 10.282587 8.407795 2.914908 20 1 0 9.274831 8.312211 2.424305 21 1 0 10.116536 8.910565 3.903917 22 6 0 11.163548 9.281727 2.045169 23 1 0 12.109965 9.516544 2.599598 24 1 0 11.454077 8.719858 1.118206 25 6 0 10.470465 10.575625 1.658493 26 1 0 9.703860 10.840600 2.433895 27 1 0 11.226218 11.405636 1.641570 28 6 0 9.801678 10.531674 0.291654 29 1 0 9.326400 11.533834 0.100419 30 1 0 10.593467 10.389846 -0.493991 31 6 0 8.784760 9.477910 0.177888 32 6 0 7.611260 9.500534 1.014842 33 6 0 8.978033 8.373806 -0.727859 34 6 0 6.731739 8.370038 1.056133 35 1 0 7.432027 10.340430 1.659287 36 6 0 8.083534 7.254588 -0.705401 37 1 0 9.820890 8.367719 -1.393148 38 6 0 6.997706 7.211202 0.241803 39 1 0 5.895731 8.370965 1.730035 40 1 0 8.262022 6.415254 -1.350784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124402 0.000000 3 H 1.125513 1.807617 0.000000 4 C 1.522323 2.163989 2.157472 0.000000 5 H 2.166599 3.093050 2.463211 1.122118 0.000000 6 H 2.148367 2.447914 2.449846 1.122657 1.806812 7 C 2.547889 2.828621 3.497010 1.517916 2.170709 8 H 2.587475 2.475859 3.671584 2.168709 3.048106 9 H 3.418165 3.553897 4.250064 2.166890 2.751729 10 C 3.409727 3.956150 4.313815 2.512630 2.546330 11 H 3.123403 3.818358 3.972883 2.671896 2.564082 12 H 3.972184 4.664906 4.687546 2.817632 2.460830 13 C 4.642114 4.961659 5.651600 3.866282 4.048549 14 H 5.394597 5.698400 6.358142 4.377285 4.503078 15 H 4.609740 4.676247 5.701970 4.034730 4.494567 16 C 5.492695 5.920729 6.456660 4.943591 4.937600 17 H 6.537155 6.893593 7.526046 5.918213 5.938927 18 H 5.625176 6.240895 6.464721 5.007805 4.747899 19 C 5.353586 5.689608 6.325858 5.230866 5.347636 20 H 4.337544 4.642314 5.312536 4.411659 4.631230 21 H 5.995040 6.145806 7.027744 5.922528 6.193469 22 C 6.166665 6.644808 7.000257 6.181516 6.100856 23 H 7.211530 7.671974 8.067297 7.113643 7.009332 24 H 5.953488 6.602612 6.672909 5.897853 5.622974 25 C 6.383798 6.765889 7.148801 6.745989 6.759493 26 H 6.311819 6.508218 7.153410 6.759114 6.956019 27 H 7.485381 7.877538 8.218254 7.841967 7.805979 28 C 5.795629 6.280742 6.372883 6.383811 6.312165 29 H 6.372880 6.750463 6.886544 7.148811 7.153729 30 H 6.280769 6.915555 6.750496 6.765930 6.508589 31 C 4.346303 4.855364 4.912022 5.038519 5.030339 32 C 3.832164 4.021714 4.528315 4.723916 5.034226 33 C 3.831666 4.625518 4.201855 4.382376 4.103323 34 C 2.524716 2.593967 3.285245 3.573580 4.075613 35 H 4.691815 4.686893 5.425688 5.589526 5.999229 36 C 2.526694 3.458471 2.812924 3.121641 2.861650 37 H 4.689782 5.575917 4.942618 5.078696 4.593260 38 C 1.468840 2.134119 2.127495 2.497740 2.791421 39 H 2.742557 2.343985 3.535378 3.822316 4.558210 40 H 2.742666 3.825415 2.728294 3.047363 2.451720 6 7 8 9 10 6 H 0.000000 7 C 2.162852 0.000000 8 H 2.746139 1.122218 0.000000 9 H 2.295025 1.121706 1.805387 0.000000 10 C 3.390804 1.515360 2.167449 2.160587 0.000000 11 H 3.740189 2.156582 2.573039 3.085309 1.124902 12 H 3.545614 2.165395 3.096053 2.458186 1.121822 13 C 4.641774 2.524500 2.703645 2.833889 1.515822 14 H 4.969170 3.004149 3.351431 2.895186 2.164176 15 H 4.737143 2.594235 2.305818 2.890652 2.174850 16 C 5.865152 3.809289 3.920985 4.293913 2.508094 17 H 6.767936 4.668333 4.733805 4.970806 3.445162 18 H 5.959239 4.105129 4.462308 4.615967 2.617557 19 C 6.245177 4.255205 4.050355 4.988157 3.197846 20 H 5.445551 3.595547 3.281396 4.483255 2.802557 21 H 6.867943 4.810671 4.398604 5.443484 3.952887 22 C 7.265325 5.442776 5.344268 6.255913 4.256119 23 H 8.171586 6.255823 6.178337 6.959254 4.989026 24 H 6.997143 5.345417 5.456174 6.179691 4.052085 25 C 7.841885 6.181071 5.896184 7.113184 5.231553 26 H 7.805467 6.100074 5.621022 7.008365 5.348174 27 H 8.943638 7.264956 6.995505 8.171237 6.245935 28 C 7.485374 6.166222 5.951838 7.211137 5.354149 29 H 8.218238 6.999847 6.671330 8.066852 6.326519 30 H 7.877606 6.644345 6.600952 7.671699 5.689920 31 C 6.118261 4.988942 4.784195 6.083143 4.401509 32 C 5.711018 4.599979 4.101566 5.678669 4.391136 33 C 5.455130 4.630907 4.734103 5.711264 4.008161 34 C 4.456474 3.645529 3.106848 4.709899 3.870567 35 H 6.530250 5.307295 4.646105 6.326564 5.124723 36 C 4.134067 3.704621 3.921311 4.769400 3.455359 37 H 6.134483 5.354613 5.601143 6.378205 4.543886 38 C 3.437910 3.030215 2.928827 4.113440 3.298978 39 H 4.518051 3.802809 3.015905 4.743221 4.334267 40 H 3.940994 3.897314 4.368634 4.841863 3.665038 11 12 13 14 15 11 H 0.000000 12 H 1.804367 0.000000 13 C 2.168736 2.164349 0.000000 14 H 3.058360 2.349956 1.121434 0.000000 15 H 2.728114 3.063812 1.121868 1.803597 0.000000 16 C 2.559246 2.977962 1.518357 2.166454 2.164909 17 H 3.656523 3.796730 2.166472 2.362464 2.634315 18 H 2.505749 2.719496 2.164921 2.634324 3.081463 19 C 2.802709 3.953620 2.508050 3.445116 2.617499 20 H 2.225147 3.728918 2.559515 3.656798 2.506533 21 H 3.728635 4.788153 2.977275 3.796191 2.718430 22 C 3.596613 4.812645 3.809555 4.668410 4.105214 23 H 4.484257 5.445620 4.293954 4.970651 4.615517 24 H 3.283100 4.401464 3.921709 4.734211 4.462973 25 C 4.412682 5.924189 4.943817 5.918308 5.007969 26 H 4.632302 6.194802 4.937871 5.939117 4.748112 27 H 5.446558 6.869775 5.865419 6.768054 5.959386 28 C 4.338386 5.996543 5.492788 6.537136 5.625384 29 H 5.313544 7.029247 6.456946 7.526224 6.465188 30 H 4.642671 6.147189 5.920464 6.893169 6.240771 31 C 3.341793 5.102990 4.840906 5.929129 4.939735 32 C 3.513579 5.304506 4.757013 5.875231 4.540266 33 C 2.888380 4.457270 4.822915 5.817144 5.169373 34 C 3.168487 4.801048 4.514571 5.568205 4.234609 35 H 4.346608 6.107294 5.232785 6.341587 4.845455 36 C 2.482993 3.869808 4.609220 5.532741 4.925909 37 H 3.449588 4.778990 5.339657 6.249490 5.847477 38 C 2.578775 3.998137 4.374857 5.325684 4.384499 39 H 3.858730 5.334334 4.846634 5.841535 4.338770 40 H 2.844094 3.780066 4.996858 5.778670 5.465924 16 17 18 19 20 16 C 0.000000 17 H 1.121433 0.000000 18 H 1.121868 1.803603 0.000000 19 C 1.515814 2.164174 2.174830 0.000000 20 H 2.168695 3.058547 2.727542 1.124900 0.000000 21 H 2.164338 2.350304 3.064008 1.121824 1.804370 22 C 2.524485 3.003511 2.594574 1.515354 2.156608 23 H 2.833954 2.894386 2.891619 2.160569 3.085309 24 H 2.703580 3.350488 2.305895 2.167467 2.573166 25 C 3.866265 4.376894 4.034827 2.512641 2.671901 26 H 4.048716 4.503020 4.494790 2.546534 2.564549 27 H 4.641881 4.968854 4.737438 3.391000 3.740303 28 C 4.641746 5.393934 4.609280 3.409340 3.122784 29 H 5.651424 6.357698 5.701622 4.313671 3.972651 30 H 4.960881 5.697262 4.675349 3.955472 3.817305 31 C 4.374551 5.325205 4.384043 3.298470 2.577869 32 C 4.609656 5.533094 4.926136 3.455476 2.483177 33 C 4.513569 5.567077 4.233398 3.869466 3.166704 34 C 4.823347 5.817591 5.169596 4.008115 2.888348 35 H 4.997758 5.779515 5.466568 3.665699 2.845145 36 C 4.756075 5.874268 4.539137 4.390030 3.511811 37 H 4.845166 5.839866 4.337020 4.332911 3.856709 38 C 4.840687 5.928945 4.939365 4.400882 3.340783 39 H 5.340533 6.250462 5.848097 4.544203 3.450185 40 H 5.231456 6.340233 4.843900 5.123380 4.344596 21 22 23 24 25 21 H 0.000000 22 C 2.165396 0.000000 23 H 2.458092 1.121711 0.000000 24 H 3.096058 1.122214 1.805387 0.000000 25 C 2.817733 1.517911 2.166862 2.168703 0.000000 26 H 2.460955 2.170688 2.751350 3.048253 1.122116 27 H 3.546123 2.162825 2.295103 2.745767 1.122661 28 C 3.971848 2.547916 3.418375 2.587718 1.522320 29 H 4.687478 3.497021 4.250128 3.671697 2.157463 30 H 4.664475 2.828472 3.554253 2.475618 2.163985 31 C 3.997349 3.030488 4.113777 2.929861 2.497753 32 C 3.869267 3.705159 4.769702 3.922675 3.121724 33 C 4.799755 3.645611 4.710289 3.107812 3.573519 34 C 4.456332 4.631447 5.711574 4.735684 4.382411 35 H 3.780141 3.897949 4.842115 4.369886 3.047528 36 C 5.302941 4.600155 5.679051 4.102818 4.723847 37 H 5.333009 3.802653 4.743594 3.016322 3.822213 38 C 5.101570 4.989333 6.083502 4.785746 5.038493 39 H 4.778298 5.355249 6.378495 5.602791 5.078763 40 H 6.105545 5.307355 6.326941 4.647184 5.589424 26 27 28 29 30 26 H 0.000000 27 H 1.806826 0.000000 28 C 2.166611 2.148348 0.000000 29 H 2.463364 2.449671 1.125515 0.000000 30 H 3.093072 2.448024 1.124403 1.807620 0.000000 31 C 2.791279 3.437908 1.468837 2.127487 2.134120 32 C 2.861549 4.134021 2.526694 2.812860 3.458470 33 C 4.075363 4.456515 2.524716 3.285298 2.593981 34 C 4.103097 5.455084 3.831660 4.201816 4.625522 35 H 2.451818 3.940922 2.742670 2.728174 3.825409 36 C 5.033897 5.711037 3.832157 4.528356 4.021728 37 H 4.557971 4.518119 2.742558 3.535469 2.344004 38 C 5.030017 6.118247 4.346294 4.912021 4.855375 39 H 4.593077 6.134423 4.689778 4.942558 5.575921 40 H 5.998865 6.530280 4.691807 5.425749 4.686908 31 32 33 34 35 31 C 0.000000 32 C 1.441564 0.000000 33 C 1.441103 2.484873 0.000000 34 C 2.492708 1.432928 2.868532 0.000000 35 H 2.183660 1.073712 3.457775 2.176383 0.000000 36 C 2.493006 2.868197 1.432927 2.484870 3.941907 37 H 2.185003 3.458923 1.073804 3.942313 4.349208 38 C 2.887146 2.493006 2.492706 1.441101 3.462652 39 H 3.461355 2.174964 3.942313 1.073804 2.498800 40 H 3.462651 3.941907 2.176380 3.457773 5.015618 36 37 38 39 40 36 C 0.000000 37 H 2.174962 0.000000 38 C 1.441561 3.461352 0.000000 39 H 3.458920 5.016089 2.185002 0.000000 40 H 1.073712 2.498796 2.183657 4.349205 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6946734 0.4699639 0.3264963 Leave Link 202 at Fri May 8 17:13:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:13:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.089623326 ECS= 6.427752017 EG= 0.710366497 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.227741840 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.6675933481 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:13:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Fri May 8 17:13:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:13:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:13:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.372265706481585E-01 DIIS: error= 3.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.372265706481585E-01 IErMin= 1 ErrMin= 3.71D-04 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 8.15D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.12D-05 MaxDP=9.07D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.372564103464583E-01 Delta-E= -0.000029839698 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.372564103464583E-01 IErMin= 2 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 8.15D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.600D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D+00 0.160D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=6.64D-04 DE=-2.98D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.372630887738978E-01 Delta-E= -0.000006678427 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.372630887738978E-01 IErMin= 3 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00-0.579D+00 0.139D+01 Coeff: 0.188D+00-0.579D+00 0.139D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=9.69D-05 DE=-6.68D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.372632205512673E-01 Delta-E= -0.000000131777 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.372632205512673E-01 IErMin= 4 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 6.44D-10 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-01 0.229D+00-0.614D+00 0.146D+01 Coeff: -0.732D-01 0.229D+00-0.614D+00 0.146D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.06D-05 DE=-1.32D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.372632242933832E-01 Delta-E= -0.000000003742 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.372632242933832E-01 IErMin= 5 ErrMin= 5.69D-07 ErrMax= 5.69D-07 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 6.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-01-0.771D-01 0.210D+00-0.626D+00 0.147D+01 Coeff: 0.247D-01-0.771D-01 0.210D+00-0.626D+00 0.147D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=3.12D-06 DE=-3.74D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.372632244860824E-01 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.372632244860824E-01 IErMin= 6 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 9.83D-13 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-02 0.237D-01-0.642D-01 0.199D+00-0.578D+00 0.143D+01 Coeff: -0.758D-02 0.237D-01-0.642D-01 0.199D+00-0.578D+00 0.143D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=7.00D-07 DE=-1.93D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.372632244899478E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.372632244899478E-01 IErMin= 7 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 3.65D-14 BMatP= 9.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-02-0.616D-02 0.167D-01-0.518D-01 0.159D+00-0.504D+00 Coeff-Com: 0.138D+01 Coeff: 0.197D-02-0.616D-02 0.167D-01-0.518D-01 0.159D+00-0.504D+00 Coeff: 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.58D-09 MaxDP=1.21D-07 DE=-3.87D-12 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=8.58D-09 MaxDP=1.21D-07 DE=-3.87D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.372632244899E-01 A.U. after 8 cycles Convg = 0.8577D-08 -V/T = 0.9997 KE=-1.435009705046D+02 PE=-1.092710780149D+03 EE= 5.885068940805D+02 Leave Link 502 at Fri May 8 17:13:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:13:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:13:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:13:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.08796918D-02-2.32403220D-02 3.88563398D-02 Cartesian Forces: Max 0.055642828 RMS 0.015198771 Leave Link 716 at Fri May 8 17:13:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:13:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6793490359 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:13:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.118D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:13:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:13:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.048798284004 Leave Link 401 at Fri May 8 17:13:32 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:13:35 2009, MaxMem= 157286400 cpu: 2.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU -0.000001 UV 0.000000 TOTAL -230.599096 ITN= 1 MaxIt= 64 E= -230.5990950723 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5990968638 DE=-1.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5990970583 DE=-1.95D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5990970909 DE=-3.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5990970983 DE=-7.41D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7605224036 ( 135) 0.9259723 ( 103) 0.1862600 ( 101)-0.1671887 ( 98)-0.1613966 ( 113)-0.1233772 ( 116)-0.1221796 ( 100) 0.0644153 ( 110)-0.0429684 ( 175)-0.0429191 ( 158)-0.0423477 ( 60) 0.0396683 ( 3)-0.0368771 ( 40)-0.0361143 ( 29)-0.0335697 ( 78) 0.0332844 ( 162)-0.0331450 ( 71) 0.0328499 ( 105) 0.0300575 ( 107) 0.0287967 ( 70)-0.0187311 ( 69) 0.0170353 ( 67) 0.0168303 ( 59)-0.0141589 ( 122)-0.0128676 ( 62)-0.0125808 ( 8) 0.0118696 ( 136)-0.0114613 ( 61)-0.0113220 ( 168) 0.0110883 ( 117)-0.0110557 ( 51) 0.0108849 ( 139)-0.0105921 ( 171) 0.0103862 ( 133) 0.0099349 ( 1) 0.0089642 ( 14) 0.0085733 ( 150)-0.0084515 ( 52)-0.0084149 ( 119) 0.0082173 ( 74)-0.0077385 ( 147) 0.0075410 ( 57)-0.0073346 ( 129)-0.0072460 ( 56)-0.0067423 ( 26) 0.0064405 ( 6) 0.0064249 ( 31)-0.0062754 ( 170) 0.0061890 ( 81) 0.0058767 ( 126) 0.0057859 ( ( 2) EIGENVALUE -230.5990971003 ( 82) 0.6194204 ( 151) 0.6104041 ( 36)-0.1874398 ( 163)-0.1841630 ( 102)-0.1506462 ( 161) 0.1469117 ( 115) 0.1317405 ( 35) 0.1297701 ( 160) 0.1087639 ( 166)-0.0884664 ( 167) 0.0880337 ( 75) 0.0868515 ( 140)-0.0840383 ( 10) 0.0764434 ( 7)-0.0747136 ( 73) 0.0714877 ( 12)-0.0711284 ( 137) 0.0701240 ( 173) 0.0688419 ( 134)-0.0496482 ( 72)-0.0495319 ( 128) 0.0441794 ( 46) 0.0436867 ( 47) 0.0436196 ( 125) 0.0431476 ( 120)-0.0383446 ( 118)-0.0381893 ( 142) 0.0343671 ( 17) 0.0275750 ( 144)-0.0246068 ( 65)-0.0243262 ( 18)-0.0226428 ( 77) 0.0223458 ( 58) 0.0162230 ( 13)-0.0162195 ( 109)-0.0161918 ( 132)-0.0156211 ( 50)-0.0135645 ( 130)-0.0132654 ( 164) 0.0131387 ( 53) 0.0130852 ( 104)-0.0130656 ( 43) 0.0126771 ( 44) 0.0119892 ( 91) 0.0116854 ( 20) 0.0115064 ( 131)-0.0113772 ( 121) 0.0108614 ( 4)-0.0104773 ( 37)-0.0103846 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.130261D+00 2 0.397457D-08 0.184110D+01 3 0.202711D-07 0.599316D-06 0.587023D+00 4 -0.769153D-06 0.239637D-07 0.311882D-08 0.143898D+01 5 -0.309661D-07 -0.437142D-06 -0.658832D-06 0.219568D-07 0.571685D+00 6 0.153434D-07 -0.776366D-08 -0.118238D-07 -0.155174D-06 -0.191681D-08 6 6 0.143096D+01 MCSCF converged. Leave Link 510 at Fri May 8 17:13:48 2009, MaxMem= 157286400 cpu: 12.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:13:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 416718 TIMES. Leave Link 702 at Fri May 8 17:13:51 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861115 KCalc= 0 KAssym= 615869 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:13:58 2009, MaxMem= 157286400 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.72305219D-02-3.55633796D-02 5.93971323D-02 Cartesian Forces: Max 0.013590021 RMS 0.002613149 Leave Link 716 at Fri May 8 17:13:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:13:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.579052463 ECS= 2.168946355 EG= 0.210380604 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.958379421 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 118.2428012557 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:13:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:14:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:14:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:14:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.542290575488096E-01 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.542290575488096E-01 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 8.01D-07 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=5.23D-05 MaxDP=2.59D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.542264338644429E-01 Delta-E= -0.000002623684 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.542264338644429E-01 IErMin= 2 ErrMin= 4.84D-05 ErrMax= 4.84D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 8.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D+00 0.151D+01 Coeff: -0.514D+00 0.151D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=1.85D-04 DE=-2.62D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.542258999612528E-01 Delta-E= -0.000000533903 Rises=F Damp=F DIIS: error= 7.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.542258999612528E-01 IErMin= 3 ErrMin= 7.61D-06 ErrMax= 7.61D-06 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D+00-0.687D+00 0.148D+01 Coeff: 0.203D+00-0.687D+00 0.148D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.99D-06 MaxDP=4.51D-05 DE=-5.34D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.542258783607963E-01 Delta-E= -0.000000021600 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.542258783607963E-01 IErMin= 4 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D+00 0.418D+00-0.101D+01 0.172D+01 Coeff: -0.121D+00 0.418D+00-0.101D+01 0.172D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.07D-05 DE=-2.16D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.542258772873652E-01 Delta-E= -0.000000001073 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.542258772873652E-01 IErMin= 5 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-01-0.115D+00 0.282D+00-0.537D+00 0.134D+01 Coeff: 0.332D-01-0.115D+00 0.282D+00-0.537D+00 0.134D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=7.64D-07 DE=-1.07D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.542258772755275E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.17D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.542258772755275E-01 IErMin= 6 ErrMin= 4.17D-08 ErrMax= 4.17D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.472D-01-0.117D+00 0.227D+00-0.650D+00 0.151D+01 Coeff: -0.137D-01 0.472D-01-0.117D+00 0.227D+00-0.650D+00 0.151D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=1.64D-07 DE=-1.18D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.542258772749022E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.40D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.542258772749022E-01 IErMin= 7 ErrMin= 9.40D-09 ErrMax= 9.40D-09 EMaxC= 1.00D-01 BMatC= 6.17D-15 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-02-0.203D-01 0.503D-01-0.975D-01 0.280D+00-0.801D+00 Coeff-Com: 0.158D+01 Coeff: 0.588D-02-0.203D-01 0.503D-01-0.975D-01 0.280D+00-0.801D+00 Coeff: 0.158D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=5.18D-08 DE=-6.25D-13 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.542258772745896E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.56D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.542258772745896E-01 IErMin= 8 ErrMin= 1.56D-09 ErrMax= 1.56D-09 EMaxC= 1.00D-01 BMatC= 1.70D-16 BMatP= 6.17D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.458D-02-0.113D-01 0.218D-01-0.624D-01 0.189D+00 Coeff-Com: -0.472D+00 0.133D+01 Coeff: -0.132D-02 0.458D-02-0.113D-01 0.218D-01-0.624D-01 0.189D+00 Coeff: -0.472D+00 0.133D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.84D-09 MaxDP=9.57D-09 DE=-3.13D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=1.84D-09 MaxDP=9.57D-09 DE=-3.13D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.542258772746E-01 A.U. after 9 cycles Convg = 0.1837D-08 -V/T = 1.0011 KE=-4.945502113144D+01 PE=-1.664029531220D+02 EE= 9.766939887506D+01 Leave Link 502 at Fri May 8 17:14:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:14:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:14:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:14:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.93258811D-02-3.71408279D-02 6.20318451D-02 Cartesian Forces: Max 0.069020448 RMS 0.017063723 Leave Link 716 at Fri May 8 17:14:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054225877275 ONIOM: gridpoint 2 method: high system: model energy: -230.599097100343 ONIOM: gridpoint 3 method: low system: real energy: -0.037263224490 ONIOM: extrapolated energy = -230.690586202107 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.87843325D-02-2.16628736D-02 3.62216270D-02 ONIOM: Dipole moment (Debye): X= 0.0732 Y= -0.0551 Z= 0.0921 Tot= 0.1298 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:14:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.87843325D-02-2.16628736D-02 3.62216270D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053254 0.000082995 0.000000796 2 1 -0.000009668 0.000013058 -0.000007786 3 1 0.000005427 -0.000005645 -0.000022611 4 6 0.000009294 0.000001759 0.000033271 5 1 0.000007425 -0.000011570 0.000000244 6 1 -0.000004564 -0.000007624 0.000011702 7 6 -0.000005840 0.000004557 -0.000028111 8 1 -0.000002869 -0.000014275 -0.000003662 9 1 0.000003433 -0.000019714 -0.000003187 10 6 -0.000046588 -0.000034459 -0.000086220 11 1 -0.000015600 0.000000719 -0.000000594 12 1 -0.000002357 -0.000014462 -0.000005093 13 6 0.000006678 -0.000046604 0.000074116 14 1 -0.000017310 -0.000003961 0.000045167 15 1 -0.000031082 -0.000000845 0.000009663 16 6 0.000078897 -0.000017842 0.000033296 17 1 0.000043713 -0.000016419 -0.000010725 18 1 0.000020154 0.000009698 -0.000023982 19 6 -0.000035882 0.000095876 -0.000015544 20 1 0.000004538 0.000007686 -0.000012858 21 1 0.000004143 0.000013645 0.000006407 22 6 -0.000021036 0.000017242 -0.000007720 23 1 0.000005717 0.000012323 0.000013237 24 1 0.000003937 0.000011737 0.000006095 25 6 0.000023503 -0.000024786 0.000007913 26 1 0.000002059 0.000003870 0.000012321 27 1 0.000013727 -0.000000156 0.000002142 28 6 -0.000057776 -0.000077878 -0.000009608 29 1 -0.000017021 0.000014266 0.000007806 30 1 -0.000009325 0.000001196 -0.000015663 31 6 -0.000009360 -0.000013249 -0.000019984 32 6 0.000016547 -0.000021954 -0.000035016 33 6 -0.000022145 0.000012374 0.000024978 34 6 0.000021975 -0.000011895 -0.000025151 35 1 0.000004483 -0.000009802 -0.000005395 36 6 -0.000023262 0.000027125 0.000025639 37 1 -0.000004566 -0.000003380 0.000015913 38 6 -0.000007202 0.000024131 0.000000549 39 1 0.000016025 -0.000005197 -0.000001589 40 1 -0.000001475 0.000007459 0.000009242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095876 RMS 0.000025862 Leave Link 716 at Fri May 8 17:14:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000146766 RMS 0.000022341 Search for a local minimum. Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22341D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.93D-06 DEPred=-1.60D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 3.21D-02 DXNew= 8.4853D-01 9.6165D-02 Trust test= 1.21D+00 RLast= 3.21D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00093 0.00397 0.00521 0.00541 0.00610 Eigenvalues --- 0.00869 0.01086 0.01099 0.01670 0.01874 Eigenvalues --- 0.01936 0.01942 0.02065 0.02095 0.02117 Eigenvalues --- 0.02123 0.02171 0.02822 0.03508 0.03648 Eigenvalues --- 0.03710 0.03752 0.03886 0.03887 0.04568 Eigenvalues --- 0.04734 0.04821 0.04927 0.04977 0.04981 Eigenvalues --- 0.04988 0.05191 0.05381 0.05420 0.06258 Eigenvalues --- 0.06505 0.06772 0.07157 0.08219 0.08225 Eigenvalues --- 0.08254 0.08275 0.08438 0.08551 0.08570 Eigenvalues --- 0.08622 0.09010 0.09588 0.09601 0.10120 Eigenvalues --- 0.12112 0.12194 0.12236 0.12294 0.12301 Eigenvalues --- 0.12540 0.12863 0.13722 0.15092 0.15957 Eigenvalues --- 0.15958 0.15978 0.15984 0.20295 0.21905 Eigenvalues --- 0.21921 0.21964 0.22064 0.22294 0.22859 Eigenvalues --- 0.23992 0.24260 0.24355 0.29870 0.29874 Eigenvalues --- 0.30156 0.30397 0.30602 0.30664 0.30765 Eigenvalues --- 0.31068 0.31090 0.31095 0.31160 0.31163 Eigenvalues --- 0.31196 0.31311 0.31312 0.31323 0.31337 Eigenvalues --- 0.31344 0.31352 0.31363 0.31375 0.31384 Eigenvalues --- 0.31389 0.31401 0.31417 0.31510 0.31861 Eigenvalues --- 0.35289 0.36482 0.36485 0.36489 0.37011 Eigenvalues --- 0.40956 0.41260 0.41571 0.44387 0.45618 Eigenvalues --- 0.45717 0.45975 0.50127 0.561451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.13796036D-07. DIIS coeffs: 0.97265 0.23666 -0.37369 0.10805 0.05633 Iteration 1 RMS(Cart)= 0.00083911 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12481 0.00000 0.00000 0.00000 0.00000 2.12481 R2 2.12691 0.00002 -0.00008 0.00011 0.00003 2.12694 R3 2.87677 0.00005 0.00004 0.00002 0.00006 2.87683 R4 2.77570 -0.00007 -0.00001 -0.00013 -0.00013 2.77557 R5 2.12050 0.00001 -0.00002 0.00004 0.00002 2.12052 R6 2.12151 0.00001 0.00007 -0.00004 0.00004 2.12155 R7 2.86845 -0.00003 -0.00006 0.00002 -0.00005 2.86840 R8 2.12068 -0.00001 -0.00002 -0.00003 -0.00005 2.12063 R9 2.11972 0.00001 0.00009 -0.00002 0.00007 2.11978 R10 2.86361 0.00000 -0.00005 0.00004 -0.00001 2.86360 R11 2.12576 0.00000 0.00001 -0.00003 -0.00002 2.12574 R12 2.11994 0.00001 0.00006 -0.00002 0.00004 2.11997 R13 2.86449 0.00013 0.00014 0.00011 0.00025 2.86474 R14 2.11920 0.00002 0.00008 -0.00005 0.00003 2.11923 R15 2.12002 0.00003 0.00001 0.00005 0.00006 2.12008 R16 2.86928 0.00015 0.00018 0.00012 0.00029 2.86957 R17 2.11920 0.00002 0.00008 -0.00005 0.00003 2.11923 R18 2.12002 0.00003 0.00001 0.00005 0.00006 2.12008 R19 2.86447 0.00013 0.00014 0.00011 0.00025 2.86472 R20 2.12575 0.00000 0.00001 -0.00003 -0.00002 2.12573 R21 2.11994 0.00001 0.00006 -0.00002 0.00004 2.11998 R22 2.86360 0.00000 -0.00005 0.00004 -0.00001 2.86359 R23 2.11973 0.00001 0.00009 -0.00002 0.00006 2.11979 R24 2.12068 -0.00001 -0.00002 -0.00003 -0.00005 2.12063 R25 2.86844 -0.00002 -0.00006 0.00002 -0.00005 2.86839 R26 2.12049 0.00001 -0.00002 0.00004 0.00002 2.12052 R27 2.12152 0.00001 0.00007 -0.00004 0.00003 2.12155 R28 2.87677 0.00005 0.00004 0.00002 0.00006 2.87683 R29 2.12692 0.00002 -0.00008 0.00011 0.00003 2.12694 R30 2.12481 0.00000 0.00000 0.00000 0.00000 2.12481 R31 2.77570 -0.00007 -0.00001 -0.00012 -0.00013 2.77557 R32 2.72416 -0.00006 0.00001 -0.00013 -0.00012 2.72404 R33 2.72329 -0.00007 0.00000 -0.00012 -0.00012 2.72317 R34 2.70784 -0.00005 0.00002 -0.00011 -0.00009 2.70775 R35 2.02902 -0.00001 -0.00004 0.00004 0.00000 2.02902 R36 2.70784 -0.00005 0.00002 -0.00011 -0.00009 2.70775 R37 2.02919 -0.00001 -0.00005 0.00004 -0.00001 2.02918 R38 2.72329 -0.00007 0.00000 -0.00012 -0.00012 2.72316 R39 2.02920 -0.00001 -0.00005 0.00004 -0.00001 2.02918 R40 2.72416 -0.00006 0.00001 -0.00013 -0.00012 2.72403 R41 2.02902 -0.00001 -0.00004 0.00004 0.00000 2.02902 A1 1.86602 0.00001 0.00008 -0.00005 0.00004 1.86606 A2 1.89826 -0.00001 0.00003 0.00001 0.00004 1.89830 A3 1.92082 -0.00002 -0.00005 -0.00006 -0.00012 1.92070 A4 1.88849 -0.00001 0.00007 -0.00012 -0.00005 1.88843 A5 1.91058 -0.00002 -0.00012 -0.00001 -0.00013 1.91045 A6 1.97620 0.00004 -0.00002 0.00021 0.00021 1.97641 A7 1.90403 0.00000 0.00003 0.00002 0.00005 1.90408 A8 1.87924 0.00001 0.00000 -0.00005 -0.00005 1.87919 A9 1.98742 0.00001 0.00015 0.00007 0.00024 1.98765 A10 1.87100 0.00000 0.00002 -0.00004 -0.00002 1.87099 A11 1.91476 0.00000 -0.00010 0.00002 -0.00008 1.91468 A12 1.90362 -0.00001 -0.00011 -0.00004 -0.00014 1.90347 A13 1.91195 -0.00001 0.00000 0.00001 0.00000 1.91196 A14 1.91001 0.00000 -0.00014 -0.00002 -0.00016 1.90985 A15 1.95233 0.00000 0.00006 -0.00003 0.00004 1.95237 A16 1.86989 0.00000 0.00006 -0.00003 0.00002 1.86992 A17 1.91327 0.00000 0.00009 0.00007 0.00016 1.91343 A18 1.90453 0.00000 -0.00007 0.00000 -0.00007 1.90445 A19 1.89596 -0.00002 0.00007 -0.00008 0.00000 1.89596 A20 1.91089 -0.00001 -0.00013 0.00000 -0.00013 1.91076 A21 1.96845 0.00003 0.00005 0.00011 0.00015 1.96860 A22 1.86499 0.00001 0.00001 0.00008 0.00009 1.86508 A23 1.91173 -0.00001 -0.00001 -0.00014 -0.00015 1.91158 A24 1.90893 0.00000 0.00000 0.00003 0.00004 1.90897 A25 1.90909 0.00002 0.00003 0.00015 0.00018 1.90927 A26 1.92312 -0.00001 -0.00006 -0.00010 -0.00016 1.92297 A27 1.94613 -0.00002 0.00011 -0.00016 -0.00004 1.94609 A28 1.86796 -0.00002 -0.00006 -0.00012 -0.00018 1.86778 A29 1.90918 0.00001 -0.00006 0.00016 0.00010 1.90928 A30 1.90666 0.00001 0.00003 0.00007 0.00010 1.90676 A31 1.90921 0.00001 -0.00006 0.00016 0.00010 1.90931 A32 1.90668 0.00001 0.00003 0.00007 0.00010 1.90678 A33 1.94608 -0.00002 0.00011 -0.00015 -0.00003 1.94605 A34 1.86797 -0.00002 -0.00006 -0.00012 -0.00018 1.86779 A35 1.90910 0.00002 0.00003 0.00015 0.00018 1.90928 A36 1.92311 -0.00001 -0.00006 -0.00009 -0.00016 1.92295 A37 1.91169 -0.00001 -0.00001 -0.00014 -0.00014 1.91154 A38 1.90893 0.00000 0.00000 0.00003 0.00004 1.90897 A39 1.96845 0.00003 0.00005 0.00011 0.00015 1.96859 A40 1.86500 0.00001 0.00001 0.00008 0.00009 1.86509 A41 1.89600 -0.00002 0.00007 -0.00008 -0.00001 1.89599 A42 1.91090 -0.00001 -0.00013 0.00000 -0.00013 1.91077 A43 1.90450 0.00000 -0.00007 0.00001 -0.00006 1.90444 A44 1.91330 0.00000 0.00009 0.00007 0.00015 1.91345 A45 1.95235 0.00000 0.00006 -0.00004 0.00003 1.95239 A46 1.86989 0.00000 0.00006 -0.00003 0.00003 1.86992 A47 1.90998 0.00000 -0.00014 -0.00001 -0.00015 1.90982 A48 1.91195 -0.00001 0.00000 0.00001 0.00001 1.91196 A49 1.91474 0.00000 -0.00010 0.00002 -0.00008 1.91466 A50 1.90358 -0.00001 -0.00010 -0.00003 -0.00013 1.90345 A51 1.98746 0.00001 0.00015 0.00007 0.00023 1.98768 A52 1.87102 0.00000 0.00002 -0.00004 -0.00002 1.87100 A53 1.90405 0.00000 0.00002 0.00002 0.00004 1.90409 A54 1.87922 0.00001 0.00001 -0.00005 -0.00004 1.87917 A55 1.88848 -0.00001 0.00008 -0.00013 -0.00005 1.88842 A56 1.89825 0.00000 0.00004 0.00002 0.00005 1.89830 A57 1.97622 0.00004 -0.00002 0.00021 0.00020 1.97642 A58 1.86602 0.00001 0.00008 -0.00005 0.00004 1.86606 A59 1.91057 -0.00002 -0.00011 -0.00001 -0.00013 1.91044 A60 1.92082 -0.00002 -0.00005 -0.00006 -0.00011 1.92070 A61 2.10291 -0.00001 -0.00003 0.00000 -0.00003 2.10288 A62 2.10073 0.00000 -0.00001 -0.00001 -0.00003 2.10071 A63 2.07842 0.00001 0.00001 0.00004 0.00005 2.07847 A64 2.09902 0.00000 0.00005 -0.00003 0.00002 2.09905 A65 2.09051 0.00000 0.00001 -0.00001 0.00001 2.09052 A66 2.09138 0.00000 -0.00005 0.00003 -0.00002 2.09136 A67 2.10000 -0.00001 0.00001 -0.00003 -0.00003 2.09998 A68 2.09326 0.00000 0.00003 0.00000 0.00003 2.09328 A69 2.08894 0.00001 -0.00005 0.00004 -0.00001 2.08893 A70 2.10000 -0.00001 0.00001 -0.00003 -0.00003 2.09998 A71 2.08894 0.00001 -0.00005 0.00004 -0.00001 2.08893 A72 2.09326 0.00000 0.00003 0.00000 0.00003 2.09328 A73 2.09903 0.00000 0.00005 -0.00004 0.00002 2.09905 A74 2.09137 0.00000 -0.00005 0.00003 -0.00002 2.09135 A75 2.09051 0.00000 0.00001 0.00000 0.00001 2.09052 A76 2.10073 0.00000 -0.00001 -0.00002 -0.00003 2.10070 A77 2.10292 -0.00001 -0.00003 0.00000 -0.00003 2.10289 A78 2.07842 0.00001 0.00001 0.00003 0.00005 2.07847 D1 3.02264 0.00000 -0.00043 0.00013 -0.00030 3.02234 D2 0.99767 0.00000 -0.00047 0.00019 -0.00028 0.99739 D3 -1.11526 0.00000 -0.00043 0.00022 -0.00021 -1.11547 D4 1.00162 0.00000 -0.00058 0.00024 -0.00034 1.00128 D5 -1.02335 0.00000 -0.00062 0.00030 -0.00032 -1.02367 D6 -3.13628 0.00000 -0.00059 0.00034 -0.00025 -3.13653 D7 -1.11944 0.00000 -0.00048 0.00020 -0.00028 -1.11972 D8 3.13878 0.00000 -0.00052 0.00026 -0.00025 3.13852 D9 1.02585 0.00001 -0.00048 0.00030 -0.00018 1.02566 D10 0.13088 0.00002 0.00058 -0.00032 0.00026 0.13114 D11 -3.06191 0.00002 0.00005 0.00005 0.00010 -3.06181 D12 2.17692 0.00001 0.00059 -0.00042 0.00017 2.17709 D13 -1.01587 0.00001 0.00005 -0.00005 0.00000 -1.01587 D14 -1.99766 0.00001 0.00059 -0.00044 0.00015 -1.99752 D15 1.09273 0.00001 0.00005 -0.00007 -0.00002 1.09272 D16 0.44430 0.00001 -0.00008 0.00096 0.00088 0.44518 D17 2.48955 0.00000 -0.00009 0.00091 0.00082 2.49037 D18 -1.68085 0.00001 -0.00024 0.00088 0.00064 -1.68021 D19 2.58372 0.00001 -0.00002 0.00106 0.00105 2.58477 D20 -1.65422 0.00001 -0.00003 0.00101 0.00098 -1.65324 D21 0.45856 0.00001 -0.00017 0.00098 0.00081 0.45937 D22 -1.65497 0.00000 -0.00011 0.00101 0.00089 -1.65408 D23 0.39027 0.00000 -0.00013 0.00096 0.00083 0.39111 D24 2.50306 0.00000 -0.00027 0.00093 0.00066 2.50372 D25 0.87071 -0.00001 -0.00061 -0.00069 -0.00129 0.86942 D26 -1.16002 0.00000 -0.00059 -0.00074 -0.00133 -1.16135 D27 2.99343 -0.00002 -0.00054 -0.00085 -0.00139 2.99204 D28 -1.25369 0.00000 -0.00071 -0.00072 -0.00144 -1.25513 D29 2.99877 0.00001 -0.00070 -0.00078 -0.00147 2.99729 D30 0.86903 -0.00001 -0.00064 -0.00089 -0.00153 0.86750 D31 2.98667 -0.00001 -0.00079 -0.00073 -0.00152 2.98515 D32 0.95594 0.00000 -0.00078 -0.00078 -0.00155 0.95439 D33 -1.17380 -0.00001 -0.00072 -0.00089 -0.00161 -1.17541 D34 1.51293 0.00000 0.00031 -0.00122 -0.00091 1.51202 D35 -0.53594 0.00001 0.00040 -0.00111 -0.00071 -0.53665 D36 -2.65628 0.00001 0.00033 -0.00102 -0.00070 -2.65698 D37 -2.65649 -0.00002 0.00043 -0.00135 -0.00092 -2.65741 D38 1.57783 0.00000 0.00052 -0.00123 -0.00071 1.57711 D39 -0.54251 0.00000 0.00045 -0.00115 -0.00071 -0.54321 D40 -0.61791 -0.00001 0.00044 -0.00131 -0.00088 -0.61879 D41 -2.66678 0.00001 0.00053 -0.00120 -0.00067 -2.66745 D42 1.49607 0.00001 0.00046 -0.00112 -0.00066 1.49540 D43 -2.76685 0.00000 0.00126 0.00106 0.00232 -2.76453 D44 -0.72742 0.00000 0.00117 0.00104 0.00221 -0.72521 D45 1.40240 -0.00001 0.00119 0.00087 0.00206 1.40446 D46 -0.65293 0.00002 0.00133 0.00125 0.00258 -0.65035 D47 1.38650 0.00002 0.00124 0.00123 0.00247 1.38898 D48 -2.76685 0.00000 0.00126 0.00106 0.00232 -2.76453 D49 1.38646 0.00002 0.00124 0.00124 0.00248 1.38894 D50 -2.85729 0.00001 0.00116 0.00122 0.00237 -2.85492 D51 -0.72746 0.00000 0.00117 0.00104 0.00222 -0.72525 D52 -0.54376 0.00000 0.00045 -0.00100 -0.00056 -0.54432 D53 1.49480 0.00001 0.00046 -0.00097 -0.00051 1.49429 D54 -2.65755 0.00001 0.00033 -0.00087 -0.00055 -2.65809 D55 -2.65774 -0.00002 0.00042 -0.00120 -0.00078 -2.65852 D56 -0.61919 -0.00001 0.00043 -0.00116 -0.00073 -0.61992 D57 1.51165 0.00000 0.00031 -0.00107 -0.00076 1.51089 D58 1.57656 0.00000 0.00052 -0.00108 -0.00057 1.57599 D59 -2.66807 0.00001 0.00053 -0.00105 -0.00052 -2.66859 D60 -0.53723 0.00001 0.00040 -0.00095 -0.00055 -0.53778 D61 -1.17400 -0.00001 -0.00072 -0.00085 -0.00156 -1.17556 D62 0.86883 -0.00001 -0.00063 -0.00085 -0.00148 0.86735 D63 2.99327 -0.00001 -0.00053 -0.00081 -0.00135 2.99193 D64 2.98650 -0.00001 -0.00078 -0.00069 -0.00147 2.98503 D65 -1.25386 0.00000 -0.00070 -0.00069 -0.00139 -1.25525 D66 0.87058 -0.00001 -0.00060 -0.00065 -0.00125 0.86933 D67 0.95574 0.00000 -0.00077 -0.00073 -0.00150 0.95423 D68 2.99856 0.00001 -0.00069 -0.00073 -0.00142 2.99714 D69 -1.16018 0.00000 -0.00059 -0.00070 -0.00129 -1.16147 D70 0.45936 0.00001 -0.00019 0.00088 0.00068 0.46004 D71 2.50384 0.00000 -0.00029 0.00082 0.00053 2.50437 D72 -1.68010 0.00001 -0.00025 0.00079 0.00053 -1.67957 D73 -1.65339 0.00001 -0.00005 0.00090 0.00085 -1.65254 D74 0.39109 0.00000 -0.00015 0.00085 0.00070 0.39179 D75 2.49034 0.00000 -0.00011 0.00081 0.00070 2.49104 D76 2.58457 0.00001 -0.00004 0.00094 0.00090 2.58548 D77 -1.65413 0.00000 -0.00014 0.00089 0.00075 -1.65338 D78 0.44512 0.00001 -0.00010 0.00086 0.00075 0.44587 D79 -3.13588 0.00000 -0.00058 0.00028 -0.00030 -3.13618 D80 -1.11487 0.00000 -0.00042 0.00017 -0.00025 -1.11512 D81 1.02625 0.00001 -0.00047 0.00024 -0.00023 1.02602 D82 1.00200 0.00000 -0.00057 0.00019 -0.00038 1.00162 D83 3.02301 0.00000 -0.00041 0.00008 -0.00034 3.02267 D84 -1.11906 0.00000 -0.00047 0.00015 -0.00031 -1.11937 D85 -1.02299 0.00000 -0.00061 0.00026 -0.00035 -1.02334 D86 0.99802 0.00000 -0.00045 0.00014 -0.00031 0.99771 D87 3.13914 0.00000 -0.00050 0.00022 -0.00028 3.13886 D88 1.09286 0.00001 0.00006 -0.00010 -0.00004 1.09282 D89 -1.99749 0.00001 0.00060 -0.00047 0.00013 -1.99737 D90 -1.01573 0.00001 0.00006 -0.00008 -0.00002 -1.01575 D91 2.17710 0.00001 0.00060 -0.00044 0.00015 2.17725 D92 -3.06177 0.00002 0.00005 0.00002 0.00008 -3.06169 D93 0.13106 0.00002 0.00059 -0.00034 0.00025 0.13131 D94 -2.96726 0.00000 -0.00039 0.00006 -0.00034 -2.96760 D95 0.10182 0.00000 -0.00013 -0.00007 -0.00021 0.10162 D96 0.12374 0.00000 -0.00093 0.00042 -0.00051 0.12323 D97 -3.09036 0.00000 -0.00066 0.00029 -0.00038 -3.09074 D98 2.98878 0.00000 -0.00001 0.00015 0.00014 2.98892 D99 -0.10501 0.00001 0.00026 0.00015 0.00041 -0.10460 D100 -0.10229 0.00000 0.00052 -0.00021 0.00031 -0.10198 D101 3.08711 0.00001 0.00079 -0.00021 0.00058 3.08769 D102 -0.02151 0.00000 0.00041 -0.00021 0.00020 -0.02131 D103 3.07244 0.00000 0.00014 -0.00021 -0.00007 3.07237 D104 -3.09056 0.00000 0.00014 -0.00007 0.00007 -3.09049 D105 0.00339 0.00000 -0.00012 -0.00008 -0.00020 0.00318 D106 -0.02148 0.00000 0.00040 -0.00021 0.00019 -0.02129 D107 -3.09053 0.00000 0.00014 -0.00008 0.00006 -3.09048 D108 3.07242 0.00000 0.00014 -0.00021 -0.00007 3.07235 D109 0.00337 0.00000 -0.00013 -0.00008 -0.00021 0.00317 D110 2.98885 0.00000 -0.00001 0.00014 0.00014 2.98899 D111 -0.10226 0.00000 0.00052 -0.00022 0.00030 -0.10196 D112 -0.10498 0.00001 0.00026 0.00015 0.00041 -0.10457 D113 3.08709 0.00001 0.00079 -0.00021 0.00058 3.08767 D114 -2.96733 0.00000 -0.00039 0.00006 -0.00034 -2.96767 D115 0.12371 0.00000 -0.00092 0.00043 -0.00050 0.12321 D116 0.10175 0.00000 -0.00013 -0.00007 -0.00020 0.10155 D117 -3.09039 0.00000 -0.00066 0.00030 -0.00036 -3.09075 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003094 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-3.620527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:14:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.213694 5.982170 0.420626 2 1 0 5.365041 6.166896 1.134730 3 1 0 5.755050 5.683629 -0.562906 4 6 0 7.040225 4.811608 0.934618 5 1 0 7.812135 4.541793 0.166160 6 1 0 6.353586 3.929588 1.039345 7 6 0 7.715859 5.074926 2.268100 8 1 0 7.138780 5.853293 2.834172 9 1 0 7.700876 4.138376 2.885314 10 6 0 9.150259 5.531346 2.093534 11 1 0 9.172066 6.368791 1.342807 12 1 0 9.759844 4.693268 1.663928 13 6 0 9.780228 5.997620 3.391164 14 1 0 10.217919 5.116955 3.930149 15 1 0 8.998597 6.439066 4.064096 16 6 0 10.867450 7.028326 3.143227 17 1 0 11.560187 7.058291 4.024626 18 1 0 11.478464 6.715302 2.255907 19 6 0 10.283105 8.408397 2.915103 20 1 0 9.275084 8.313499 2.424936 21 1 0 10.117847 8.910790 3.904457 22 6 0 11.163996 9.282448 2.045420 23 1 0 12.110115 9.517814 2.600193 24 1 0 11.455118 8.720605 1.118658 25 6 0 10.470650 10.576054 1.658335 26 1 0 9.704285 10.841258 2.433914 27 1 0 11.226393 11.406087 1.640939 28 6 0 9.801470 10.531738 0.291664 29 1 0 9.325830 11.533758 0.100507 30 1 0 10.593036 10.390034 -0.494228 31 6 0 8.784789 9.477822 0.178064 32 6 0 7.611508 9.500226 1.015220 33 6 0 8.978232 8.373737 -0.727566 34 6 0 6.731985 8.369786 1.056376 35 1 0 7.432348 10.339989 1.659853 36 6 0 8.083868 7.254472 -0.705068 37 1 0 9.821248 8.367566 -1.392643 38 6 0 6.997899 7.211137 0.241877 39 1 0 5.896160 8.370541 1.730497 40 1 0 8.262513 6.415096 -1.350349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124402 0.000000 3 H 1.125529 1.807656 0.000000 4 C 1.522352 2.164045 2.157469 0.000000 5 H 2.166669 3.093115 2.463113 1.122129 0.000000 6 H 2.148366 2.447830 2.449921 1.122675 1.806825 7 C 2.548087 2.829006 3.497125 1.517891 2.170634 8 H 2.587972 2.476409 3.672007 2.168670 3.048234 9 H 3.418475 3.554654 4.250207 2.166775 2.751167 10 C 3.409585 3.956147 4.313618 2.512638 2.546480 11 H 3.122796 3.818049 3.972051 2.671364 2.563558 12 H 3.972687 4.665396 4.688067 2.818195 2.461671 13 C 4.641606 4.961253 5.651134 3.866376 4.048886 14 H 5.394364 5.697997 6.358133 4.377692 4.504023 15 H 4.608613 4.675254 5.700915 4.034535 4.494579 16 C 5.492217 5.920526 6.456025 4.943627 4.937684 17 H 6.536959 6.893905 7.525607 5.918259 5.938721 18 H 5.623481 6.239529 6.462779 5.006777 4.746909 19 C 5.354353 5.690466 6.326467 5.232159 5.349112 20 H 4.338716 4.643379 5.313572 4.413488 4.633362 21 H 5.996357 6.147317 7.028932 5.924103 6.195103 22 C 6.167437 6.645592 7.000825 6.182862 6.102491 23 H 7.212425 7.672826 8.068025 7.115216 7.011272 24 H 5.954729 6.603842 6.673954 5.899611 5.625037 25 C 6.384150 6.766245 7.148889 6.746882 6.760665 26 H 6.312551 6.508961 7.153917 6.760310 6.957457 27 H 7.485666 7.877869 8.218215 7.842835 7.807091 28 C 5.795459 6.280487 6.372438 6.384181 6.312896 29 H 6.372440 6.749864 6.885825 7.148918 7.154240 30 H 6.280514 6.915224 6.749894 6.766306 6.509334 31 C 4.346142 4.855112 4.911645 5.038793 5.030962 32 C 3.831989 4.021440 4.528060 4.723981 5.034601 33 C 3.831528 4.625304 4.201511 4.382635 4.103940 34 C 2.524582 2.593723 3.285105 3.573579 4.075873 35 H 4.691630 4.686599 5.425465 5.589519 5.999536 36 C 2.526558 3.458280 2.812677 3.121754 2.862081 37 H 4.689617 5.575692 4.942261 5.078885 4.593793 38 C 1.468771 2.133975 2.127353 2.497883 2.791793 39 H 2.742427 2.343731 3.535407 3.822082 4.558226 40 H 2.742524 3.825254 2.728092 3.047333 2.451919 6 7 8 9 10 6 H 0.000000 7 C 2.162736 0.000000 8 H 2.745647 1.122192 0.000000 9 H 2.294860 1.121742 1.805411 0.000000 10 C 3.390917 1.515353 2.167543 2.160554 0.000000 11 H 3.739737 2.156569 2.573744 3.085203 1.124891 12 H 3.546252 2.165308 3.095982 2.457445 1.121842 13 C 4.642164 2.524729 2.703390 2.834851 1.515955 14 H 4.969875 3.004077 3.350292 2.895653 2.164434 15 H 4.737371 2.594590 2.305377 2.892540 2.174873 16 C 5.865447 3.809743 3.921632 4.294826 2.508296 17 H 6.768263 4.668831 4.734770 4.971743 3.445059 18 H 5.958573 4.104653 4.462097 4.615937 2.616994 19 C 6.246544 4.256923 4.052392 4.990178 3.199334 20 H 5.447356 3.597795 3.283882 4.485725 2.804600 21 H 6.869563 4.812594 4.400981 5.445763 3.954277 22 C 7.266728 5.444490 5.346363 6.257803 4.257724 23 H 8.173258 6.257717 6.180423 6.961397 4.990930 24 H 6.998983 5.347359 5.458502 6.181605 4.053903 25 C 7.842760 6.182483 5.898171 7.114832 5.232773 26 H 7.806612 6.101796 5.623328 7.010424 5.349577 27 H 8.944507 7.266415 6.997565 8.172966 6.247220 28 C 7.485675 6.167080 5.953328 7.212115 5.354880 29 H 8.218215 7.000498 6.672615 8.067670 6.327079 30 H 7.877953 6.645221 6.602435 7.672621 5.690778 31 C 6.118453 4.989625 4.785548 6.083893 4.401962 32 C 5.710951 4.600421 4.102703 5.679320 4.391187 33 C 5.455383 4.631388 4.735208 5.711639 4.008414 34 C 4.456325 3.645872 3.107857 4.710477 3.870463 35 H 6.530084 5.307657 4.647111 6.327232 5.124679 36 C 4.134213 3.704805 3.922081 4.769443 3.455217 37 H 6.134729 5.354921 5.602068 6.378318 4.543984 38 C 3.437973 3.030584 2.929775 4.113854 3.298936 39 H 4.517632 3.802814 3.016411 4.743609 4.333818 40 H 3.941116 3.897186 4.369053 4.841460 3.664619 11 12 13 14 15 11 H 0.000000 12 H 1.804433 0.000000 13 C 2.168732 2.164508 0.000000 14 H 3.058634 2.350553 1.121449 0.000000 15 H 2.727718 3.064003 1.121900 1.803515 0.000000 16 C 2.559458 2.977853 1.518512 2.166674 2.165142 17 H 3.656595 3.795716 2.166691 2.362074 2.635667 18 H 2.504654 2.718954 2.165151 2.635673 3.081492 19 C 2.804730 3.954923 2.508259 3.445019 2.616947 20 H 2.227892 3.730977 2.559699 3.656842 2.505353 21 H 3.730725 4.789115 2.977249 3.795241 2.718018 22 C 3.598728 4.814327 3.809978 4.668896 4.104732 23 H 4.486591 5.447624 4.294854 4.971594 4.615544 24 H 3.285361 4.403489 3.922268 4.735128 4.462681 25 C 4.414401 5.925575 4.943828 5.918342 5.006925 26 H 4.634300 6.196269 4.937907 5.938871 4.747082 27 H 5.448256 6.871189 5.865680 6.768359 5.958697 28 C 4.339491 5.997714 5.492320 6.536963 5.623684 29 H 5.314493 7.030288 6.456293 7.525778 6.463204 30 H 4.643732 6.148575 5.920323 6.893561 6.239447 31 C 3.342557 5.103967 4.840116 5.928673 4.937712 32 C 3.514049 5.304998 4.755703 5.873947 4.537661 33 C 2.888568 4.458252 4.822144 5.817023 5.167533 34 C 3.168598 4.801440 4.513335 5.566975 4.232208 35 H 4.347131 6.107594 5.231266 6.339852 4.842594 36 C 2.482418 3.870504 4.608301 5.532485 4.924079 37 H 3.449525 4.779839 5.338833 6.249474 5.845671 38 C 2.578487 3.998778 4.374013 5.325173 4.382721 39 H 3.858609 5.334306 4.845055 5.839682 4.336058 40 H 2.842978 3.780550 4.995968 5.778620 5.464304 16 17 18 19 20 16 C 0.000000 17 H 1.121448 0.000000 18 H 1.121899 1.803520 0.000000 19 C 1.515947 2.164432 2.174854 0.000000 20 H 2.168696 3.058799 2.727212 1.124890 0.000000 21 H 2.164497 2.350859 3.064174 1.121843 1.804436 22 C 2.524715 3.003514 2.594886 1.515348 2.156591 23 H 2.834899 2.894941 2.893370 2.160542 3.085206 24 H 2.703339 3.349474 2.305455 2.167557 2.573839 25 C 3.866359 4.377337 4.034624 2.512644 2.671369 26 H 4.049016 4.503951 4.494765 2.546643 2.563955 27 H 4.642252 4.969579 4.737636 3.391082 3.739835 28 C 4.641296 5.393786 4.608226 3.409250 3.122262 29 H 5.650987 6.357740 5.700623 4.313491 3.971852 30 H 4.960590 5.697010 4.674492 3.955563 3.817134 31 C 4.373751 5.324754 4.382332 3.298485 2.577687 32 C 4.608673 5.532779 4.924272 3.455297 2.482560 33 C 4.512462 5.565988 4.231156 3.869487 3.167020 34 C 4.822503 5.817393 5.167712 4.008342 2.888507 35 H 4.996742 5.779338 5.464859 3.665176 2.843886 36 C 4.754876 5.873098 4.536668 4.390196 3.512471 37 H 4.843781 5.838228 4.334542 4.332626 3.856828 38 C 4.839904 5.928492 4.937370 4.401380 3.341633 39 H 5.339576 6.250298 5.846194 4.544228 3.450018 40 H 5.230103 6.338668 4.841234 5.123487 4.345343 21 22 23 24 25 21 H 0.000000 22 C 2.165312 0.000000 23 H 2.457380 1.121745 0.000000 24 H 3.095988 1.122189 1.805411 0.000000 25 C 2.818269 1.517887 2.166753 2.168668 0.000000 26 H 2.461755 2.170615 2.750849 3.048358 1.122128 27 H 3.546675 2.162717 2.294932 2.745343 1.122678 28 C 3.972385 2.548110 3.418653 2.588180 1.522352 29 H 4.687994 3.497133 4.250259 3.672101 2.157461 30 H 4.665018 2.828879 3.554959 2.476202 2.164049 31 C 3.998071 3.030811 4.114134 2.930657 2.497887 32 C 3.869995 3.705254 4.769688 3.923244 3.121810 33 C 4.800290 3.645925 4.710794 3.108670 3.573518 34 C 4.457388 4.631833 5.711884 4.736553 4.382646 35 H 3.780577 3.897723 4.841665 4.370123 3.047459 36 C 5.303601 4.600550 5.679624 4.103760 4.723908 37 H 5.333135 3.802664 4.743914 3.016753 3.821990 38 C 5.102684 4.989936 6.084173 4.786861 5.038752 39 H 4.779185 5.355450 6.378546 5.603473 5.078922 40 H 6.106041 5.307689 6.327533 4.648020 5.589420 26 27 28 29 30 26 H 0.000000 27 H 1.806836 0.000000 28 C 2.166676 2.148356 0.000000 29 H 2.463245 2.449770 1.125530 0.000000 30 H 3.093137 2.447947 1.124403 1.807657 0.000000 31 C 2.791647 3.437970 1.468770 2.127348 2.133978 32 C 2.861954 4.134154 2.526557 2.812623 3.458280 33 C 4.075631 4.456365 2.524583 3.285157 2.593741 34 C 4.103700 5.455322 3.831522 4.201480 4.625309 35 H 2.451966 3.941028 2.742526 2.727988 3.825247 36 C 5.034282 5.710965 3.831985 4.528102 4.021457 37 H 4.558001 4.517705 2.742430 3.535492 2.343754 38 C 5.030640 6.118427 4.346135 4.911649 4.855125 39 H 4.593589 6.134651 4.689612 4.942210 5.575696 40 H 5.999189 6.530113 4.691624 5.425525 4.686620 31 32 33 34 35 31 C 0.000000 32 C 1.441499 0.000000 33 C 1.441038 2.484796 0.000000 34 C 2.492625 1.432881 2.868465 0.000000 35 H 2.183604 1.073710 3.457697 2.176325 0.000000 36 C 2.492890 2.868087 1.432880 2.484794 3.941795 37 H 2.184957 3.458854 1.073798 3.942239 4.349141 38 C 2.887025 2.492890 2.492624 1.441037 3.462531 39 H 3.461256 2.174908 3.942239 1.073798 2.498718 40 H 3.462530 3.941795 2.176324 3.457696 5.015504 36 37 38 39 40 36 C 0.000000 37 H 2.174908 0.000000 38 C 1.441497 3.461255 0.000000 39 H 3.458852 5.016007 2.184957 0.000000 40 H 1.073710 2.498716 2.183602 4.349139 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6948297 0.4698462 0.3264724 Leave Link 202 at Fri May 8 17:14:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:14:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.079283961 ECS= 6.427729713 EG= 0.710371274 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.217384947 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.6572364559 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:14:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Fri May 8 17:14:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:14:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:14:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.372928748156482E-01 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.372928748156482E-01 IErMin= 1 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 6.45D-07 BMatP= 6.45D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.75D-05 MaxDP=2.75D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.372952864886429E-01 Delta-E= -0.000002411673 Rises=F Damp=F DIIS: error= 5.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.372952864886429E-01 IErMin= 2 ErrMin= 5.55D-05 ErrMax= 5.55D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 6.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D+00 0.162D+01 Coeff: -0.616D+00 0.162D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.01D-04 DE=-2.41D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.372958416608071E-01 Delta-E= -0.000000555172 Rises=F Damp=F DIIS: error= 5.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.372958416608071E-01 IErMin= 3 ErrMin= 5.35D-06 ErrMax= 5.35D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00-0.568D+00 0.138D+01 Coeff: 0.188D+00-0.568D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.64D-05 DE=-5.55D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.372958520487146E-01 Delta-E= -0.000000010388 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.372958520487146E-01 IErMin= 4 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 4.87D-11 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-01 0.191D+00-0.526D+00 0.140D+01 Coeff: -0.620D-01 0.191D+00-0.526D+00 0.140D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=2.83D-06 DE=-1.04D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.372958523272473E-01 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.372958523272473E-01 IErMin= 5 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 4.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-01-0.637D-01 0.178D+00-0.613D+00 0.148D+01 Coeff: 0.208D-01-0.637D-01 0.178D+00-0.613D+00 0.148D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=7.59D-08 MaxDP=9.53D-07 DE=-2.79D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.372958523419129E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.54D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.372958523419129E-01 IErMin= 6 ErrMin= 3.54D-08 ErrMax= 3.54D-08 EMaxC= 1.00D-01 BMatC= 9.72D-14 BMatP= 2.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.172D-01-0.477D-01 0.174D+00-0.545D+00 0.141D+01 Coeff: -0.560D-02 0.172D-01-0.477D-01 0.174D+00-0.545D+00 0.141D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.95D-07 DE=-1.47D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.372958523463467E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.98D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.372958523463467E-01 IErMin= 7 ErrMin= 5.98D-09 ErrMax= 5.98D-09 EMaxC= 1.00D-01 BMatC= 3.81D-15 BMatP= 9.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-03-0.254D-02 0.705D-02-0.265D-01 0.970D-01-0.382D+00 Coeff-Com: 0.131D+01 Coeff: 0.829D-03-0.254D-02 0.705D-02-0.265D-01 0.970D-01-0.382D+00 Coeff: 0.131D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.70D-09 MaxDP=3.70D-08 DE=-4.43D-12 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=2.70D-09 MaxDP=3.70D-08 DE=-4.43D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.372958523463E-01 A.U. after 8 cycles Convg = 0.2699D-08 -V/T = 0.9997 KE=-1.435006562487D+02 PE=-1.092690353261D+03 EE= 5.884964772011D+02 Leave Link 502 at Fri May 8 17:14:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:14:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:14:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:14:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.08935240D-02-2.32566524D-02 3.88726852D-02 Cartesian Forces: Max 0.055582365 RMS 0.015190160 Leave Link 716 at Fri May 8 17:14:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:14:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6864382649 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:14:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.114D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:14:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:14:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.048870685786 Leave Link 401 at Fri May 8 17:14:04 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:14:06 2009, MaxMem= 157286400 cpu: 2.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.599104 ITN= 1 MaxIt= 64 E= -230.5991042986 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991044006 DE=-1.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5991044166 DE=-1.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5991044204 DE=-3.78D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7605579662 ( 135) 0.9259914 ( 103) 0.1862469 ( 101)-0.1671704 ( 98)-0.1613921 ( 113)-0.1233622 ( 116)-0.1221680 ( 100) 0.0644130 ( 110)-0.0429613 ( 175)-0.0429157 ( 158)-0.0423458 ( 60) 0.0396611 ( 3)-0.0368726 ( 40)-0.0361114 ( 29)-0.0335643 ( 78) 0.0332767 ( 162)-0.0331414 ( 71) 0.0328432 ( 105) 0.0300520 ( 107) 0.0287953 ( 70)-0.0187270 ( 69) 0.0170313 ( 67) 0.0168268 ( 59)-0.0141795 ( 122)-0.0128971 ( 62)-0.0124771 ( 8) 0.0118861 ( 136)-0.0113728 ( 61)-0.0112319 ( 168) 0.0111106 ( 117)-0.0110775 ( 51) 0.0109045 ( 139)-0.0105122 ( 171) 0.0103839 ( 133) 0.0099337 ( 1) 0.0089619 ( 14) 0.0085719 ( 52)-0.0084265 ( 150)-0.0083845 ( 119) 0.0082317 ( 74)-0.0076771 ( 147) 0.0074823 ( 57)-0.0073514 ( 129)-0.0072564 ( 56)-0.0067538 ( 6) 0.0064376 ( 26) 0.0063885 ( 31)-0.0062732 ( 170) 0.0061969 ( 81) 0.0058304 ( 126) 0.0057954 ( ( 2) EIGENVALUE -230.5991044215 ( 82) 0.6194288 ( 151) 0.6104641 ( 36)-0.1878368 ( 163)-0.1844614 ( 102)-0.1508897 ( 161) 0.1471649 ( 115) 0.1320223 ( 35) 0.1300567 ( 160) 0.1089280 ( 166)-0.0884599 ( 167) 0.0880254 ( 75) 0.0861753 ( 140)-0.0833693 ( 10) 0.0764302 ( 7)-0.0747074 ( 73) 0.0709317 ( 12)-0.0705748 ( 137) 0.0695610 ( 173) 0.0682924 ( 134)-0.0492473 ( 72)-0.0491505 ( 128) 0.0441767 ( 46) 0.0436852 ( 47) 0.0436151 ( 125) 0.0431441 ( 120)-0.0380490 ( 118)-0.0378958 ( 142) 0.0344378 ( 17) 0.0276158 ( 144)-0.0246560 ( 65)-0.0243762 ( 18)-0.0226759 ( 77) 0.0223795 ( 13)-0.0162419 ( 58) 0.0162215 ( 109)-0.0160638 ( 132)-0.0156249 ( 50)-0.0135637 ( 130)-0.0132663 ( 53) 0.0130821 ( 164) 0.0130354 ( 104)-0.0129630 ( 43) 0.0125741 ( 44) 0.0119888 ( 91) 0.0116814 ( 20) 0.0115036 ( 131)-0.0113821 ( 121) 0.0108686 ( 4)-0.0103917 ( 37)-0.0102999 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.130233D+00 2 -0.966059D-09 0.184112D+01 3 0.777077D-09 0.751118D-06 0.586972D+00 4 -0.264986D-06 0.174026D-07 0.355762D-08 0.143897D+01 5 -0.463144D-07 -0.133684D-06 0.737878D-07 0.515380D-07 0.571710D+00 6 -0.778058D-07 -0.599593D-08 -0.252728D-07 0.259506D-06 -0.101851D-07 6 6 0.143100D+01 MCSCF converged. Leave Link 510 at Fri May 8 17:14:17 2009, MaxMem= 157286400 cpu: 10.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:14:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 416758 TIMES. Leave Link 702 at Fri May 8 17:14:20 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861131 KCalc= 0 KAssym= 615853 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:14:28 2009, MaxMem= 157286400 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.73041117D-02-3.56191472D-02 5.94867372D-02 Cartesian Forces: Max 0.013569722 RMS 0.002610996 Leave Link 716 at Fri May 8 17:14:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:14:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.581198027 ECS= 2.169245166 EG= 0.210368205 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.960811398 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 118.2452332328 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:14:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:14:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:14:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:14:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.541865141948392E-01 DIIS: error= 2.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.541865141948392E-01 IErMin= 1 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.14D-05 MaxDP=5.92D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.541864057048969E-01 Delta-E= -0.000000108490 Rises=F Damp=F DIIS: error= 9.82D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.541864057048969E-01 IErMin= 2 ErrMin= 9.82D-06 ErrMax= 9.82D-06 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D+00 0.162D+01 Coeff: -0.619D+00 0.162D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=4.75D-05 DE=-1.08D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.541863746046829E-01 Delta-E= -0.000000031100 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.541863746046829E-01 IErMin= 3 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 4.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D+00-0.810D+00 0.155D+01 Coeff: 0.258D+00-0.810D+00 0.155D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.18D-05 DE=-3.11D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.541863731617980E-01 Delta-E= -0.000000001443 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.541863731617980E-01 IErMin= 4 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D+00 0.380D+00-0.783D+00 0.152D+01 Coeff: -0.119D+00 0.380D+00-0.783D+00 0.152D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=1.29D-06 DE=-1.44D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.541863731422438E-01 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.541863731422438E-01 IErMin= 5 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 8.58D-14 BMatP= 3.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-01-0.123D+00 0.256D+00-0.554D+00 0.138D+01 Coeff: 0.387D-01-0.123D+00 0.256D+00-0.554D+00 0.138D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=1.29D-07 DE=-1.96D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.541863731417891E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.85D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.541863731417891E-01 IErMin= 6 ErrMin= 9.85D-09 ErrMax= 9.85D-09 EMaxC= 1.00D-01 BMatC= 4.95D-15 BMatP= 8.58D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.461D-01-0.957D-01 0.210D+00-0.644D+00 0.150D+01 Coeff: -0.145D-01 0.461D-01-0.957D-01 0.210D+00-0.644D+00 0.150D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=4.67D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.541863731418744E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.04D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= 0.541863731417891E-01 IErMin= 7 ErrMin= 2.04D-09 ErrMax= 2.04D-09 EMaxC= 1.00D-01 BMatC= 2.98D-16 BMatP= 4.95D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-02-0.105D-01 0.219D-01-0.481D-01 0.161D+00-0.564D+00 Coeff-Com: 0.144D+01 Coeff: 0.330D-02-0.105D-01 0.219D-01-0.481D-01 0.161D+00-0.564D+00 Coeff: 0.144D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=1.34D-08 DE= 8.53D-14 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=2.79D-09 MaxDP=1.34D-08 DE= 8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.541863731419E-01 A.U. after 8 cycles Convg = 0.2793D-08 -V/T = 1.0011 KE=-4.945525453251D+01 PE=-1.664070761950D+02 EE= 9.767128386787D+01 Leave Link 502 at Fri May 8 17:14:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:14:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:14:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:14:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.94098130D-02-3.72040369D-02 6.21340219D-02 Cartesian Forces: Max 0.068977178 RMS 0.017053996 Leave Link 716 at Fri May 8 17:14:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054186373142 ONIOM: gridpoint 2 method: high system: model energy: -230.599104421467 ONIOM: gridpoint 3 method: low system: real energy: -0.037295852346 ONIOM: extrapolated energy = -230.690586646955 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.87878227D-02-2.16717627D-02 3.62254006D-02 ONIOM: Dipole moment (Debye): X= 0.0732 Y= -0.0551 Z= 0.0921 Tot= 0.1299 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:14:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.87878227D-02-2.16717627D-02 3.62254006D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032440 0.000022084 0.000016059 2 1 -0.000013553 -0.000003166 -0.000003894 3 1 0.000000534 -0.000014044 -0.000013249 4 6 -0.000001535 0.000000652 0.000007306 5 1 -0.000000910 -0.000002974 -0.000001031 6 1 -0.000005113 -0.000000971 0.000002598 7 6 0.000000184 -0.000005149 -0.000000892 8 1 -0.000002987 -0.000002803 -0.000000287 9 1 0.000001923 -0.000001092 -0.000000745 10 6 0.000011819 -0.000003988 -0.000014963 11 1 -0.000008340 0.000008408 0.000005065 12 1 0.000000112 0.000005616 0.000003997 13 6 0.000012294 -0.000005645 0.000007362 14 1 -0.000015015 0.000007707 0.000009149 15 1 -0.000006996 0.000003806 -0.000004783 16 6 0.000004081 -0.000006787 0.000012758 17 1 0.000008497 -0.000003415 -0.000016036 18 1 -0.000002348 0.000003865 -0.000007594 19 6 -0.000014249 0.000005486 0.000012611 20 1 0.000002906 -0.000004406 -0.000011226 21 1 0.000000895 -0.000005616 -0.000003523 22 6 0.000002132 0.000004377 0.000003035 23 1 -0.000000595 -0.000000244 0.000001352 24 1 0.000001339 0.000002953 -0.000000757 25 6 0.000006730 -0.000004002 -0.000001222 26 1 0.000000233 0.000003371 0.000000823 27 1 0.000004052 0.000001256 -0.000002986 28 6 -0.000009110 -0.000038908 0.000012141 29 1 -0.000004072 0.000016578 0.000008679 30 1 0.000003184 0.000010923 -0.000008601 31 6 0.000001038 -0.000016703 0.000000873 32 6 -0.000015275 0.000009136 -0.000012169 33 6 -0.000002357 -0.000004635 -0.000002133 34 6 0.000001324 0.000005827 0.000000775 35 1 0.000006257 -0.000005956 -0.000005408 36 6 -0.000008567 0.000008398 -0.000017615 37 1 -0.000003984 0.000000961 0.000009262 38 6 0.000008478 0.000009240 0.000010531 39 1 0.000008208 -0.000004144 -0.000003975 40 1 -0.000003653 0.000004001 0.000008711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038908 RMS 0.000008879 Leave Link 716 at Fri May 8 17:14:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015071 RMS 0.000004786 Search for a local minimum. Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47863D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.45D-07 DEPred=-3.62D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.06D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00091 0.00298 0.00521 0.00541 0.00587 Eigenvalues --- 0.00869 0.01099 0.01125 0.01737 0.01874 Eigenvalues --- 0.01936 0.01978 0.02047 0.02095 0.02117 Eigenvalues --- 0.02122 0.02171 0.02815 0.03512 0.03648 Eigenvalues --- 0.03710 0.03759 0.03873 0.03887 0.04572 Eigenvalues --- 0.04734 0.04821 0.04897 0.04977 0.04988 Eigenvalues --- 0.05052 0.05182 0.05381 0.05470 0.06256 Eigenvalues --- 0.06462 0.06755 0.07155 0.08201 0.08219 Eigenvalues --- 0.08258 0.08275 0.08440 0.08558 0.08572 Eigenvalues --- 0.08640 0.09094 0.09590 0.09595 0.10351 Eigenvalues --- 0.12112 0.12194 0.12221 0.12293 0.12302 Eigenvalues --- 0.12510 0.12864 0.13721 0.15206 0.15957 Eigenvalues --- 0.15962 0.15983 0.16003 0.20268 0.21904 Eigenvalues --- 0.21921 0.21964 0.22099 0.22317 0.22860 Eigenvalues --- 0.23992 0.24124 0.24361 0.29861 0.29871 Eigenvalues --- 0.30172 0.30397 0.30598 0.30665 0.30765 Eigenvalues --- 0.31090 0.31091 0.31095 0.31148 0.31163 Eigenvalues --- 0.31255 0.31303 0.31312 0.31323 0.31344 Eigenvalues --- 0.31349 0.31360 0.31367 0.31375 0.31384 Eigenvalues --- 0.31393 0.31401 0.31417 0.31435 0.31872 Eigenvalues --- 0.35289 0.36482 0.36485 0.36489 0.37665 Eigenvalues --- 0.41260 0.41571 0.44140 0.45029 0.45717 Eigenvalues --- 0.46153 0.47349 0.49486 0.555421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.26412461D-08. DIIS coeffs: 1.41444 -0.33845 -0.16566 0.12296 -0.03329 Iteration 1 RMS(Cart)= 0.00054440 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12481 0.00001 0.00000 0.00002 0.00002 2.12483 R2 2.12694 0.00002 0.00003 0.00001 0.00005 2.12699 R3 2.87683 0.00000 0.00000 0.00000 0.00001 2.87683 R4 2.77557 -0.00001 -0.00007 0.00004 -0.00002 2.77555 R5 2.12052 0.00000 0.00002 -0.00002 0.00000 2.12052 R6 2.12155 0.00000 0.00000 0.00002 0.00003 2.12158 R7 2.86840 -0.00001 0.00001 -0.00007 -0.00005 2.86834 R8 2.12063 0.00000 -0.00002 0.00000 -0.00002 2.12062 R9 2.11978 0.00000 0.00002 0.00000 0.00002 2.11980 R10 2.86360 0.00000 0.00002 -0.00004 -0.00003 2.86358 R11 2.12574 0.00000 -0.00002 0.00002 0.00000 2.12574 R12 2.11997 -0.00001 0.00001 -0.00002 -0.00002 2.11996 R13 2.86474 0.00000 0.00003 -0.00003 0.00000 2.86474 R14 2.11923 -0.00001 -0.00001 -0.00002 -0.00003 2.11920 R15 2.12008 0.00000 0.00002 0.00000 0.00002 2.12010 R16 2.86957 0.00000 0.00001 -0.00002 0.00000 2.86957 R17 2.11923 -0.00001 -0.00001 -0.00002 -0.00003 2.11920 R18 2.12008 0.00000 0.00002 0.00000 0.00002 2.12010 R19 2.86472 0.00000 0.00003 -0.00003 0.00000 2.86472 R20 2.12573 0.00000 -0.00002 0.00002 0.00000 2.12574 R21 2.11998 -0.00001 0.00000 -0.00002 -0.00002 2.11996 R22 2.86359 0.00000 0.00002 -0.00004 -0.00002 2.86357 R23 2.11979 0.00000 0.00002 0.00000 0.00002 2.11981 R24 2.12063 0.00000 -0.00002 0.00000 -0.00002 2.12061 R25 2.86839 -0.00001 0.00001 -0.00007 -0.00005 2.86834 R26 2.12052 0.00000 0.00002 -0.00001 0.00001 2.12052 R27 2.12155 0.00000 0.00000 0.00002 0.00002 2.12158 R28 2.87683 0.00000 0.00000 0.00000 0.00001 2.87684 R29 2.12694 0.00002 0.00003 0.00001 0.00005 2.12699 R30 2.12481 0.00001 0.00000 0.00002 0.00002 2.12483 R31 2.77557 -0.00001 -0.00007 0.00004 -0.00002 2.77555 R32 2.72404 -0.00001 -0.00008 0.00004 -0.00004 2.72399 R33 2.72317 -0.00001 -0.00008 0.00004 -0.00004 2.72312 R34 2.70775 -0.00001 -0.00007 0.00003 -0.00004 2.70771 R35 2.02902 -0.00001 0.00000 -0.00002 -0.00002 2.02900 R36 2.70775 -0.00001 -0.00007 0.00003 -0.00004 2.70771 R37 2.02918 -0.00001 0.00000 -0.00002 -0.00002 2.02916 R38 2.72316 -0.00001 -0.00008 0.00004 -0.00004 2.72312 R39 2.02918 -0.00001 0.00000 -0.00002 -0.00002 2.02916 R40 2.72403 -0.00001 -0.00008 0.00004 -0.00004 2.72399 R41 2.02902 -0.00001 0.00000 -0.00002 -0.00002 2.02900 A1 1.86606 0.00000 0.00001 -0.00005 -0.00004 1.86602 A2 1.89830 0.00000 0.00002 0.00001 0.00003 1.89832 A3 1.92070 0.00000 -0.00004 0.00007 0.00003 1.92073 A4 1.88843 -0.00001 -0.00006 -0.00011 -0.00017 1.88826 A5 1.91045 0.00000 -0.00003 -0.00004 -0.00007 1.91038 A6 1.97641 0.00001 0.00010 0.00011 0.00021 1.97662 A7 1.90408 0.00000 -0.00001 0.00000 -0.00001 1.90408 A8 1.87919 0.00000 -0.00004 0.00000 -0.00004 1.87915 A9 1.98765 0.00000 0.00010 0.00005 0.00015 1.98781 A10 1.87099 0.00000 -0.00002 0.00002 0.00000 1.87098 A11 1.91468 0.00000 0.00000 -0.00005 -0.00005 1.91462 A12 1.90347 0.00000 -0.00004 -0.00002 -0.00006 1.90342 A13 1.91196 0.00000 0.00001 -0.00001 0.00000 1.91195 A14 1.90985 0.00000 -0.00006 0.00001 -0.00005 1.90980 A15 1.95237 0.00000 0.00003 -0.00006 -0.00003 1.95234 A16 1.86992 0.00000 0.00000 0.00002 0.00002 1.86993 A17 1.91343 0.00000 0.00005 0.00004 0.00009 1.91352 A18 1.90445 0.00000 -0.00003 0.00001 -0.00002 1.90443 A19 1.89596 0.00000 0.00002 -0.00003 -0.00001 1.89595 A20 1.91076 0.00000 -0.00003 0.00003 0.00000 1.91076 A21 1.96860 0.00000 0.00004 0.00000 0.00004 1.96864 A22 1.86508 0.00000 0.00007 0.00004 0.00011 1.86519 A23 1.91158 0.00000 -0.00010 -0.00003 -0.00012 1.91145 A24 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A25 1.90927 0.00000 0.00010 0.00005 0.00015 1.90942 A26 1.92297 0.00000 -0.00007 -0.00003 -0.00010 1.92287 A27 1.94609 -0.00001 -0.00007 -0.00012 -0.00020 1.94589 A28 1.86778 0.00000 -0.00006 0.00000 -0.00006 1.86772 A29 1.90928 0.00000 0.00005 0.00011 0.00016 1.90944 A30 1.90676 0.00001 0.00006 -0.00001 0.00005 1.90681 A31 1.90931 0.00000 0.00005 0.00011 0.00016 1.90946 A32 1.90678 0.00001 0.00005 0.00000 0.00005 1.90682 A33 1.94605 -0.00001 -0.00007 -0.00012 -0.00019 1.94585 A34 1.86779 0.00000 -0.00006 0.00000 -0.00006 1.86773 A35 1.90928 0.00000 0.00010 0.00005 0.00015 1.90943 A36 1.92295 0.00000 -0.00007 -0.00002 -0.00009 1.92286 A37 1.91154 0.00000 -0.00010 -0.00003 -0.00012 1.91142 A38 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A39 1.96859 0.00000 0.00004 0.00000 0.00004 1.96863 A40 1.86509 0.00000 0.00007 0.00004 0.00011 1.86519 A41 1.89599 0.00000 0.00002 -0.00004 -0.00002 1.89597 A42 1.91077 0.00000 -0.00003 0.00003 0.00000 1.91077 A43 1.90444 0.00000 -0.00003 0.00002 -0.00001 1.90443 A44 1.91345 0.00000 0.00005 0.00003 0.00008 1.91353 A45 1.95239 0.00000 0.00003 -0.00006 -0.00003 1.95235 A46 1.86992 0.00000 0.00000 0.00002 0.00002 1.86993 A47 1.90982 0.00000 -0.00006 0.00002 -0.00004 1.90978 A48 1.91196 0.00000 0.00001 -0.00002 -0.00001 1.91195 A49 1.91466 0.00000 0.00000 -0.00004 -0.00004 1.91462 A50 1.90345 0.00000 -0.00004 -0.00002 -0.00005 1.90340 A51 1.98768 0.00000 0.00010 0.00004 0.00014 1.98782 A52 1.87100 0.00000 -0.00002 0.00002 -0.00001 1.87100 A53 1.90409 0.00000 -0.00001 0.00001 0.00000 1.90409 A54 1.87917 0.00000 -0.00004 0.00000 -0.00004 1.87913 A55 1.88842 -0.00001 -0.00006 -0.00010 -0.00016 1.88826 A56 1.89830 0.00000 0.00002 0.00000 0.00002 1.89832 A57 1.97642 0.00001 0.00009 0.00011 0.00020 1.97662 A58 1.86606 0.00000 0.00001 -0.00005 -0.00004 1.86602 A59 1.91044 0.00000 -0.00003 -0.00004 -0.00007 1.91038 A60 1.92070 0.00000 -0.00004 0.00007 0.00003 1.92073 A61 2.10288 -0.00001 -0.00003 0.00000 -0.00003 2.10285 A62 2.10071 0.00000 -0.00001 0.00003 0.00002 2.10072 A63 2.07847 0.00001 0.00003 -0.00001 0.00002 2.07849 A64 2.09905 0.00000 0.00000 -0.00001 -0.00001 2.09904 A65 2.09052 0.00000 0.00000 -0.00002 -0.00003 2.09049 A66 2.09136 0.00001 0.00000 0.00002 0.00002 2.09138 A67 2.09998 -0.00001 -0.00002 0.00000 -0.00002 2.09996 A68 2.09328 0.00000 0.00001 -0.00001 0.00000 2.09328 A69 2.08893 0.00001 0.00001 0.00001 0.00002 2.08895 A70 2.09998 -0.00001 -0.00002 0.00000 -0.00002 2.09996 A71 2.08893 0.00001 0.00001 0.00001 0.00002 2.08895 A72 2.09328 0.00000 0.00001 -0.00001 0.00000 2.09328 A73 2.09905 0.00000 0.00000 -0.00001 -0.00001 2.09904 A74 2.09135 0.00001 0.00000 0.00002 0.00002 2.09138 A75 2.09052 0.00000 0.00000 -0.00002 -0.00003 2.09049 A76 2.10070 0.00000 -0.00001 0.00003 0.00002 2.10073 A77 2.10289 -0.00001 -0.00003 -0.00001 -0.00003 2.10285 A78 2.07847 0.00001 0.00003 -0.00001 0.00002 2.07849 D1 3.02234 -0.00001 -0.00044 -0.00007 -0.00051 3.02182 D2 0.99739 0.00000 -0.00039 -0.00009 -0.00048 0.99691 D3 -1.11547 -0.00001 -0.00037 -0.00010 -0.00048 -1.11595 D4 1.00128 0.00000 -0.00043 0.00004 -0.00039 1.00088 D5 -1.02367 0.00000 -0.00039 0.00002 -0.00036 -1.02403 D6 -3.13653 0.00000 -0.00037 0.00001 -0.00036 -3.13689 D7 -1.11972 0.00000 -0.00041 0.00010 -0.00032 -1.12003 D8 3.13852 0.00000 -0.00037 0.00008 -0.00029 3.13824 D9 1.02566 0.00000 -0.00035 0.00007 -0.00028 1.02538 D10 0.13114 0.00001 0.00038 -0.00004 0.00034 0.13148 D11 -3.06181 0.00001 0.00034 0.00016 0.00050 -3.06131 D12 2.17709 0.00001 0.00035 -0.00009 0.00026 2.17735 D13 -1.01587 0.00001 0.00031 0.00012 0.00043 -1.01544 D14 -1.99752 0.00000 0.00032 -0.00019 0.00013 -1.99738 D15 1.09272 0.00000 0.00028 0.00002 0.00030 1.09302 D16 0.44518 0.00000 0.00024 0.00052 0.00076 0.44595 D17 2.49037 0.00000 0.00022 0.00054 0.00075 2.49112 D18 -1.68021 0.00000 0.00015 0.00052 0.00067 -1.67954 D19 2.58477 0.00000 0.00031 0.00052 0.00083 2.58559 D20 -1.65324 0.00000 0.00028 0.00054 0.00082 -1.65242 D21 0.45937 0.00000 0.00022 0.00052 0.00074 0.46011 D22 -1.65408 0.00000 0.00026 0.00050 0.00076 -1.65332 D23 0.39111 0.00000 0.00023 0.00052 0.00075 0.39185 D24 2.50372 0.00000 0.00017 0.00050 0.00067 2.50438 D25 0.86942 0.00000 -0.00027 -0.00020 -0.00047 0.86894 D26 -1.16135 0.00000 -0.00034 -0.00025 -0.00059 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1.02602 0.00000 -0.00036 0.00006 -0.00031 1.02571 D82 1.00162 0.00000 -0.00045 0.00003 -0.00042 1.00120 D83 3.02267 -0.00001 -0.00045 -0.00008 -0.00053 3.02214 D84 -1.11937 0.00000 -0.00042 0.00008 -0.00035 -1.11971 D85 -1.02334 0.00000 -0.00040 0.00001 -0.00039 -1.02373 D86 0.99771 0.00000 -0.00040 -0.00010 -0.00050 0.99721 D87 3.13886 0.00000 -0.00037 0.00006 -0.00032 3.13854 D88 1.09282 0.00000 0.00027 0.00008 0.00035 1.09317 D89 -1.99737 0.00000 0.00032 -0.00012 0.00019 -1.99717 D90 -1.01575 0.00001 0.00031 0.00016 0.00047 -1.01528 D91 2.17725 0.00001 0.00035 -0.00004 0.00031 2.17756 D92 -3.06169 0.00001 0.00033 0.00021 0.00054 -3.06115 D93 0.13131 0.00001 0.00038 0.00000 0.00038 0.13168 D94 -2.96760 0.00001 -0.00015 0.00008 -0.00007 -2.96768 D95 0.10162 0.00000 -0.00015 -0.00010 -0.00025 0.10136 D96 0.12323 0.00001 -0.00020 0.00028 0.00009 0.12332 D97 -3.09074 0.00000 -0.00020 0.00010 -0.00009 -3.09083 D98 2.98892 -0.00001 0.00013 0.00000 0.00013 2.98906 D99 -0.10460 0.00000 0.00023 0.00009 0.00032 -0.10428 D100 -0.10198 -0.00001 0.00017 -0.00020 -0.00003 -0.10200 D101 3.08769 0.00000 0.00028 -0.00011 0.00016 3.08785 D102 -0.02131 0.00000 0.00003 -0.00008 -0.00006 -0.02137 D103 3.07237 -0.00001 -0.00008 -0.00016 -0.00024 3.07213 D104 -3.09049 0.00001 0.00002 0.00010 0.00012 -3.09037 D105 0.00318 0.00000 -0.00008 0.00002 -0.00006 0.00312 D106 -0.02129 0.00000 0.00002 -0.00008 -0.00006 -0.02135 D107 -3.09048 0.00001 0.00002 0.00011 0.00012 -3.09035 D108 3.07235 -0.00001 -0.00008 -0.00017 -0.00025 3.07210 D109 0.00317 0.00000 -0.00008 0.00002 -0.00006 0.00310 D110 2.98899 -0.00001 0.00013 0.00000 0.00013 2.98912 D111 -0.10196 -0.00001 0.00017 -0.00020 -0.00003 -0.10199 D112 -0.10457 0.00000 0.00023 0.00008 0.00031 -0.10426 D113 3.08767 0.00000 0.00027 -0.00012 0.00015 3.08782 D114 -2.96767 0.00001 -0.00015 0.00008 -0.00007 -2.96774 D115 0.12321 0.00001 -0.00019 0.00028 0.00009 0.12330 D116 0.10155 0.00000 -0.00015 -0.00011 -0.00026 0.10129 D117 -3.09075 0.00000 -0.00019 0.00010 -0.00009 -3.09085 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002572 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-9.923886D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:14:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.213884 5.982058 0.420507 2 1 0 5.364897 6.166791 1.134229 3 1 0 5.755642 5.683476 -0.563227 4 6 0 7.040064 4.811344 0.934724 5 1 0 7.811957 4.541218 0.166354 6 1 0 6.353142 3.929530 1.039480 7 6 0 7.715713 5.074431 2.268212 8 1 0 7.138421 5.852402 2.834595 9 1 0 7.701066 4.137631 2.885074 10 6 0 9.149963 5.531271 2.093631 11 1 0 9.171521 6.368606 1.342773 12 1 0 9.759847 4.693283 1.664298 13 6 0 9.779726 5.998140 3.391146 14 1 0 10.216809 5.117742 3.931030 15 1 0 8.998005 6.440427 4.063438 16 6 0 10.867363 7.028253 3.142574 17 1 0 11.560894 7.057747 4.023346 18 1 0 11.477504 6.715120 2.254679 19 6 0 10.283374 8.408564 2.915000 20 1 0 9.275324 8.313980 2.424828 21 1 0 10.118336 8.910640 3.904542 22 6 0 11.164362 9.282718 2.045542 23 1 0 12.110294 9.518244 2.600585 24 1 0 11.455824 8.720988 1.118828 25 6 0 10.470934 10.576216 1.658350 26 1 0 9.704814 10.841589 2.434118 27 1 0 11.226726 11.406215 1.640602 28 6 0 9.801354 10.531798 0.291875 29 1 0 9.325425 11.533776 0.101077 30 1 0 10.592725 10.390484 -0.494296 31 6 0 8.784821 9.477755 0.178267 32 6 0 7.611500 9.500111 1.015328 33 6 0 8.978359 8.373739 -0.727390 34 6 0 6.732060 8.369633 1.056451 35 1 0 7.432357 10.339810 1.660031 36 6 0 8.084038 7.254466 -0.704980 37 1 0 9.821502 8.367554 -1.392286 38 6 0 6.998087 7.211039 0.241948 39 1 0 5.896320 8.370242 1.730657 40 1 0 8.262781 6.415067 -1.350184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124413 0.000000 3 H 1.125553 1.807659 0.000000 4 C 1.522355 2.164076 2.157362 0.000000 5 H 2.166669 3.093117 2.462818 1.122131 0.000000 6 H 2.148346 2.447640 2.449898 1.122689 1.806835 7 C 2.548194 2.829400 3.497122 1.517862 2.170573 8 H 2.588320 2.476989 3.672303 2.168637 3.048338 9 H 3.418730 3.555367 4.250305 2.166720 2.750748 10 C 3.409268 3.956142 4.313175 2.512575 2.546539 11 H 3.122116 3.817670 3.971205 2.671082 2.563537 12 H 3.972633 4.665596 4.687858 2.818410 2.461958 13 C 4.641140 4.961132 5.650605 3.866296 4.048953 14 H 5.393906 5.697688 6.357705 4.377607 4.504274 15 H 4.607860 4.674892 5.700168 4.034389 4.494549 16 C 5.491725 5.920532 6.455314 4.943431 4.937483 17 H 6.536671 6.894286 7.525040 5.918092 5.938336 18 H 5.622034 6.238593 6.461005 5.005748 4.745860 19 C 5.354547 5.691055 6.326494 5.232642 5.349703 20 H 4.339076 4.644083 5.313774 4.414211 4.634208 21 H 5.996652 6.148051 7.029129 5.924509 6.195586 22 C 6.167846 6.646299 7.001034 6.183602 6.103424 23 H 7.212836 7.673514 8.068256 7.115984 7.012273 24 H 5.955445 6.604813 6.674419 5.900690 5.626318 25 C 6.384436 6.766783 7.149007 6.747463 6.761466 26 H 6.313181 6.509864 7.154451 6.761134 6.958472 27 H 7.485899 7.878389 8.218234 7.843387 7.807832 28 C 5.795396 6.280525 6.372222 6.384479 6.313518 29 H 6.372228 6.749645 6.885540 7.149051 7.154769 30 H 6.280552 6.915335 6.749671 6.766853 6.510226 31 C 4.346066 4.855124 4.911446 5.039027 5.031502 32 C 3.831950 4.021491 4.527997 4.724148 5.035034 33 C 3.831465 4.625295 4.201234 4.382952 4.104569 34 C 2.524568 2.593781 3.285147 3.573669 4.076176 35 H 4.691599 4.686678 5.425468 5.589625 5.999904 36 C 2.526503 3.458244 2.812389 3.122075 2.862685 37 H 4.689533 5.575658 4.941947 5.079173 4.594396 38 C 1.468759 2.133994 2.127306 2.498047 2.792140 39 H 2.742401 2.343786 3.535592 3.821966 4.558304 40 H 2.742411 3.825138 2.727686 3.047583 2.452435 6 7 8 9 10 6 H 0.000000 7 C 2.162679 0.000000 8 H 2.745275 1.122183 0.000000 9 H 2.294869 1.121752 1.805424 0.000000 10 C 3.391020 1.515339 2.167591 2.160536 0.000000 11 H 3.739564 2.156549 2.574003 3.085155 1.124892 12 H 3.546739 2.165288 3.095969 2.457157 1.121834 13 C 4.642301 2.524751 2.703235 2.835212 1.515953 14 H 4.969993 3.003718 3.349383 2.895446 2.164533 15 H 4.737533 2.594812 2.305185 2.893693 2.174809 16 C 5.865431 3.809833 3.922051 4.295048 2.508127 17 H 6.768300 4.668989 4.735425 4.972023 3.444781 18 H 5.957793 4.104036 4.461863 4.615444 2.616272 19 C 6.247083 4.257659 4.053536 4.991000 3.199700 20 H 5.448095 3.598832 3.285366 4.486870 2.805151 21 H 6.869987 4.813177 4.401988 5.446479 3.954400 22 C 7.267504 5.445405 5.347697 6.258686 4.258341 23 H 8.174079 6.258617 6.181640 6.962271 4.991644 24 H 7.000123 5.348541 5.460092 6.182636 4.054816 25 C 7.843319 6.183269 5.899459 7.115645 5.233155 26 H 7.807386 6.102799 5.624832 7.011520 5.350071 27 H 8.945053 7.267227 6.998906 8.173818 6.247651 28 C 7.485921 6.167548 5.954274 7.212576 5.354989 29 H 8.218249 7.000770 6.673313 8.067970 6.327015 30 H 7.878481 6.645981 6.603629 7.673331 5.691299 31 C 6.118623 4.990002 4.786428 6.084263 4.401895 32 C 5.710991 4.600785 4.103573 5.679803 4.391047 33 C 5.455693 4.631775 4.736058 5.711916 4.008395 34 C 4.456274 3.646134 3.108597 4.710910 3.870180 35 H 6.530044 5.307955 4.647885 6.327714 5.124473 36 C 4.134529 3.705142 3.922825 4.769676 3.455114 37 H 6.135068 5.355207 5.602805 6.378425 4.543906 38 C 3.438068 3.030813 2.930427 4.114138 3.298624 39 H 4.517337 3.802831 3.016789 4.743921 4.333324 40 H 3.941459 3.897354 4.369570 4.841450 3.664430 11 12 13 14 15 11 H 0.000000 12 H 1.804498 0.000000 13 C 2.168638 2.164498 0.000000 14 H 3.058817 2.350969 1.121435 0.000000 15 H 2.727139 3.064113 1.121910 1.803472 0.000000 16 C 2.559355 2.977243 1.518511 2.166780 2.165186 17 H 3.656432 3.794676 2.166796 2.361928 2.636493 18 H 2.503837 2.717852 2.165195 2.636497 3.081393 19 C 2.805271 3.954952 2.508091 3.444743 2.616228 20 H 2.228475 3.731302 2.559552 3.656634 2.504426 21 H 3.731094 4.788874 2.976725 3.794269 2.717047 22 C 3.599632 4.814657 3.810029 4.669041 4.104099 23 H 4.487616 5.448071 4.295075 4.971899 4.615110 24 H 3.286623 4.404122 3.922581 4.735718 4.462349 25 C 4.414980 5.925756 4.943595 5.918158 5.005869 26 H 4.634977 6.196557 4.937662 5.938459 4.745997 27 H 5.448860 6.871372 5.865619 6.768374 5.957884 28 C 4.339729 5.997794 5.491813 6.536670 5.622221 29 H 5.314553 7.030272 6.455556 7.525197 6.461402 30 H 4.644367 6.149091 5.920331 6.893956 6.238511 31 C 3.342517 5.103934 4.839437 5.928198 4.936128 32 C 3.513860 5.304918 4.754947 5.873169 4.535971 33 C 2.888502 4.458324 4.821618 5.816885 5.166248 34 C 3.168132 4.801305 4.512544 5.566101 4.230640 35 H 4.346931 6.107414 5.230392 6.338817 4.840745 36 C 2.482067 3.870591 4.607815 5.532349 4.922987 37 H 3.449466 4.779830 5.338267 6.249419 5.844389 38 C 2.577852 3.998687 4.373338 5.324602 4.381472 39 H 3.857972 5.333974 4.844062 5.838409 4.334340 40 H 2.842531 3.780588 4.995514 5.778624 5.463377 16 17 18 19 20 16 C 0.000000 17 H 1.121434 0.000000 18 H 1.121910 1.803477 0.000000 19 C 1.515946 2.164531 2.174793 0.000000 20 H 2.168603 3.058956 2.726701 1.124891 0.000000 21 H 2.164490 2.351234 3.064261 1.121834 1.804501 22 C 2.524737 3.003238 2.595064 1.515335 2.156565 23 H 2.835257 2.894846 2.894405 2.160528 3.085157 24 H 2.703181 3.348677 2.305241 2.167598 2.574077 25 C 3.866280 4.377310 4.034459 2.512581 2.671083 26 H 4.049069 4.504235 4.494705 2.546682 2.563855 27 H 4.642371 4.969740 4.737759 3.391152 3.739639 28 C 4.640872 5.393412 4.607506 3.408996 3.121685 29 H 5.650488 6.357386 5.699903 4.313094 3.971072 30 H 4.960529 5.696804 4.674185 3.955630 3.816897 31 C 4.373118 5.324251 4.381117 3.298263 2.577208 32 C 4.608243 5.532724 4.923226 3.455306 2.482319 33 C 4.511684 5.565143 4.229596 3.869274 3.166740 34 C 4.822027 5.817315 5.166469 4.008435 2.888555 35 H 4.996360 5.779448 5.463991 3.665100 2.843489 36 C 4.754129 5.872333 4.534985 4.390134 3.512468 37 H 4.842779 5.836964 4.332809 4.332173 3.856364 38 C 4.839250 5.928041 4.935807 4.401407 3.341744 39 H 5.339074 6.250317 5.844967 4.544269 3.450030 40 H 5.229218 6.337619 4.839371 5.123341 4.345323 21 22 23 24 25 21 H 0.000000 22 C 2.165293 0.000000 23 H 2.457108 1.121754 0.000000 24 H 3.095972 1.122180 1.805423 0.000000 25 C 2.818483 1.517860 2.166706 2.168632 0.000000 26 H 2.462053 2.170565 2.750507 3.048437 1.122131 27 H 3.547089 2.162662 2.294929 2.745027 1.122690 28 C 3.972404 2.548204 3.418866 2.588466 1.522356 29 H 4.687845 3.497127 4.250342 3.672355 2.157362 30 H 4.665271 2.829257 3.555574 2.476757 2.164074 31 C 3.998125 3.031002 4.114369 2.931144 2.498047 32 C 3.870305 3.705594 4.769960 3.923847 3.122154 33 C 4.800272 3.646095 4.711086 3.109170 3.573576 34 C 4.457710 4.632205 5.712185 4.737223 4.382975 35 H 3.780852 3.897938 4.841767 4.370557 3.047760 36 C 5.303675 4.600823 5.679981 4.104376 4.724048 37 H 5.332864 3.802559 4.744015 3.016888 3.821824 38 C 5.102861 4.990255 6.084490 4.787513 5.038976 39 H 4.779459 5.355747 6.378727 5.604056 5.079236 40 H 6.105990 5.307876 6.327846 4.648528 5.589489 26 27 28 29 30 26 H 0.000000 27 H 1.806844 0.000000 28 C 2.166679 2.148338 0.000000 29 H 2.462954 2.449766 1.125554 0.000000 30 H 3.093136 2.447745 1.124412 1.807660 0.000000 31 C 2.792005 3.438063 1.468759 2.127306 2.133995 32 C 2.862602 4.134496 2.526504 2.812327 3.458241 33 C 4.075924 4.456282 2.524567 3.285216 2.593795 34 C 4.104363 5.455647 3.831461 4.201200 4.625299 35 H 2.452560 3.941425 2.742417 2.727562 3.825129 36 C 5.034710 5.710977 3.831944 4.528053 4.021506 37 H 4.558052 4.517358 2.742400 3.535702 2.343804 38 C 5.031189 6.118587 4.346059 4.911455 4.855136 39 H 4.594239 6.135019 4.689531 4.941885 5.575662 40 H 5.999542 6.530033 4.691592 5.425546 4.686697 31 32 33 34 35 31 C 0.000000 32 C 1.441476 0.000000 33 C 1.441015 2.484771 0.000000 34 C 2.492582 1.432860 2.868443 0.000000 35 H 2.183556 1.073698 3.457649 2.176310 0.000000 36 C 2.492837 2.868044 1.432859 2.484769 3.941740 37 H 2.184924 3.458815 1.073786 3.942203 4.349074 38 C 2.886949 2.492838 2.492581 1.441015 3.462478 39 H 3.461204 2.174889 3.942204 1.073786 2.498719 40 H 3.462477 3.941740 2.176309 3.457647 5.015437 36 37 38 39 40 36 C 0.000000 37 H 2.174888 0.000000 38 C 1.441474 3.461202 0.000000 39 H 3.458814 5.015958 2.184925 0.000000 40 H 1.073698 2.498718 2.183554 4.349072 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6949487 0.4697867 0.3264670 Leave Link 202 at Fri May 8 17:14:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:14:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.079731887 ECS= 6.427872079 EG= 0.710366115 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.217970081 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.6578215894 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:14:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Fri May 8 17:14:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:14:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:14:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.373054893917697E-01 DIIS: error= 8.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.373054893917697E-01 IErMin= 1 ErrMin= 8.53D-05 ErrMax= 8.53D-05 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.15D-05 MaxDP=1.87D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.373065333001250E-01 Delta-E= -0.000001043908 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.373065333001250E-01 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 3.59D-05 EMaxC= 1.00D-01 BMatC= 4.68D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D+00 0.162D+01 Coeff: -0.625D+00 0.162D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.30D-06 MaxDP=1.36D-04 DE=-1.04D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.373067756759156E-01 Delta-E= -0.000000242376 Rises=F Damp=F DIIS: error= 3.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.373067756759156E-01 IErMin= 3 ErrMin= 3.92D-06 ErrMax= 3.92D-06 EMaxC= 1.00D-01 BMatC= 7.50D-10 BMatP= 4.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D+00-0.570D+00 0.138D+01 Coeff: 0.191D+00-0.570D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.74D-05 DE=-2.42D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.373067798574311E-01 Delta-E= -0.000000004182 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.373067798574311E-01 IErMin= 4 ErrMin= 4.86D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 7.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-01 0.201D+00-0.546D+00 0.141D+01 Coeff: -0.662D-01 0.201D+00-0.546D+00 0.141D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.96D-06 DE=-4.18D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.373067799545197E-01 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.373067799545197E-01 IErMin= 5 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 8.14D-13 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-01-0.656D-01 0.181D+00-0.591D+00 0.145D+01 Coeff: 0.217D-01-0.656D-01 0.181D+00-0.591D+00 0.145D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=4.64D-07 DE=-9.71D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.373067799603177E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.373067799603177E-01 IErMin= 6 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 8.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-02 0.201D-01-0.552D-01 0.188D+00-0.582D+00 0.144D+01 Coeff: -0.664D-02 0.201D-01-0.552D-01 0.188D+00-0.582D+00 0.144D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=7.85D-09 MaxDP=7.49D-08 DE=-5.80D-12 OVMax= 0.00D+00 Cycle 7 Pass 2 IDiag 1: RMSDP=7.85D-09 MaxDP=7.49D-08 DE=-5.80D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.373067799603E-01 A.U. after 7 cycles Convg = 0.7847D-08 -V/T = 0.9997 KE=-1.435007511154D+02 PE=-1.092691134401D+03 EE= 5.884967571468D+02 Leave Link 502 at Fri May 8 17:14:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:14:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:14:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:14:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.08805224D-02-2.32505474D-02 3.88592951D-02 Cartesian Forces: Max 0.055574440 RMS 0.015186641 Leave Link 716 at Fri May 8 17:14:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:14:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6894125051 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:14:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.113D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:14:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:14:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.048896489581 Leave Link 401 at Fri May 8 17:14:32 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:14:35 2009, MaxMem= 157286400 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.599106 ITN= 1 MaxIt= 64 E= -230.5991056400 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991056619 DE=-2.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5991056652 DE=-3.31D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7605684609 ( 135) 0.9259978 ( 103) 0.1862248 ( 101)-0.1671476 ( 98)-0.1613783 ( 113)-0.1233512 ( 116)-0.1221585 ( 100) 0.0644218 ( 110)-0.0429590 ( 175)-0.0429143 ( 158)-0.0423450 ( 60) 0.0396586 ( 3)-0.0368707 ( 40)-0.0361114 ( 29)-0.0335775 ( 78) 0.0332724 ( 162)-0.0331543 ( 71) 0.0328395 ( 105) 0.0300488 ( 107) 0.0287937 ( 70)-0.0187234 ( 69) 0.0170284 ( 67) 0.0168242 ( 59)-0.0141635 ( 122)-0.0128781 ( 62)-0.0125923 ( 8) 0.0118726 ( 136)-0.0114814 ( 61)-0.0113427 ( 168) 0.0110935 ( 117)-0.0110586 ( 51) 0.0108942 ( 139)-0.0106198 ( 171) 0.0103827 ( 133) 0.0099336 ( 1) 0.0089611 ( 14) 0.0085715 ( 150)-0.0084278 ( 52)-0.0084176 ( 119) 0.0082184 ( 74)-0.0077517 ( 147) 0.0075556 ( 57)-0.0073404 ( 129)-0.0072477 ( 56)-0.0067421 ( 6) 0.0064275 ( 26) 0.0064192 ( 31)-0.0062724 ( 170) 0.0061897 ( 81) 0.0058607 ( 126) 0.0057901 ( ( 2) EIGENVALUE -230.5991056661 ( 82) 0.6193936 ( 151) 0.6104641 ( 36)-0.1875485 ( 163)-0.1842726 ( 102)-0.1507321 ( 161) 0.1470153 ( 115) 0.1318211 ( 35) 0.1298563 ( 160) 0.1088086 ( 166)-0.0884534 ( 167) 0.0880174 ( 75) 0.0866270 ( 140)-0.0837741 ( 10) 0.0764216 ( 7)-0.0747030 ( 73) 0.0713037 ( 12)-0.0709456 ( 137) 0.0698940 ( 173) 0.0686216 ( 134)-0.0494829 ( 72)-0.0494110 ( 128) 0.0441645 ( 46) 0.0436737 ( 47) 0.0436079 ( 125) 0.0431377 ( 120)-0.0384216 ( 118)-0.0382679 ( 142) 0.0343838 ( 17) 0.0275859 ( 144)-0.0246169 ( 65)-0.0243375 ( 18)-0.0226515 ( 77) 0.0223556 ( 13)-0.0162236 ( 58) 0.0162199 ( 109)-0.0161472 ( 132)-0.0156269 ( 50)-0.0135625 ( 130)-0.0132663 ( 164) 0.0131033 ( 53) 0.0130795 ( 104)-0.0130308 ( 43) 0.0126344 ( 44) 0.0119866 ( 91) 0.0116793 ( 20) 0.0115023 ( 131)-0.0113854 ( 121) 0.0108714 ( 4)-0.0104411 ( 37)-0.0103490 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.130224D+00 2 -0.453430D-09 0.184113D+01 3 0.129284D-07 0.689743D-06 0.586942D+00 4 -0.112226D-06 0.770824D-08 0.154867D-08 0.143895D+01 5 0.288240D-07 0.135017D-06 0.110292D-05 -0.556265D-07 0.571730D+00 6 -0.221094D-07 0.153264D-08 0.189264D-07 0.118123D-05 0.435638D-08 6 6 0.143102D+01 MCSCF converged. Leave Link 510 at Fri May 8 17:14:44 2009, MaxMem= 157286400 cpu: 9.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:14:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 416777 TIMES. Leave Link 702 at Fri May 8 17:14:47 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861137 KCalc= 0 KAssym= 615847 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:14:55 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.73596585D-02-3.56611433D-02 5.95584915D-02 Cartesian Forces: Max 0.013563152 RMS 0.002610106 Leave Link 716 at Fri May 8 17:14:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:14:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.582114156 ECS= 2.169369615 EG= 0.210363451 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.961847223 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 118.2462690576 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:14:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:14:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:14:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:14:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.541743638859344E-01 DIIS: error= 1.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.541743638859344E-01 IErMin= 1 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 7.06D-09 BMatP= 7.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.00D-06 MaxDP=2.51D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.541743402945514E-01 Delta-E= -0.000000023591 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.541743402945514E-01 IErMin= 2 ErrMin= 4.85D-06 ErrMax= 4.85D-06 EMaxC= 1.00D-01 BMatC= 9.77D-10 BMatP= 7.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D+00 0.152D+01 Coeff: -0.521D+00 0.152D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=1.78D-05 DE=-2.36D-08 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.541743355867510E-01 Delta-E= -0.000000004708 Rises=F Damp=F DIIS: error= 8.46D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.541743355867510E-01 IErMin= 3 ErrMin= 8.46D-07 ErrMax= 8.46D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 9.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D+00-0.666D+00 0.147D+01 Coeff: 0.201D+00-0.666D+00 0.147D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=4.06D-06 DE=-4.71D-09 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.541743354184234E-01 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.541743354184234E-01 IErMin= 4 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D+00 0.407D+00-0.102D+01 0.173D+01 Coeff: -0.120D+00 0.407D+00-0.102D+01 0.173D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=9.69D-07 DE=-1.68D-10 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.541743354078363E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.541743354078363E-01 IErMin= 5 ErrMin= 1.20D-08 ErrMax= 1.20D-08 EMaxC= 1.00D-01 BMatC= 2.73D-14 BMatP= 1.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-01-0.127D+00 0.323D+00-0.629D+00 0.140D+01 Coeff: 0.376D-01-0.127D+00 0.323D+00-0.629D+00 0.140D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=1.08D-07 DE=-1.06D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.541743354078221E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.92D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.541743354078221E-01 IErMin= 6 ErrMin= 2.92D-09 ErrMax= 2.92D-09 EMaxC= 1.00D-01 BMatC= 1.09D-15 BMatP= 2.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.479D-01-0.122D+00 0.242D+00-0.626D+00 0.147D+01 Coeff: -0.141D-01 0.479D-01-0.122D+00 0.242D+00-0.626D+00 0.147D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=2.05D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 7 Pass 2 IDiag 1: RMSDP=4.61D-09 MaxDP=2.05D-08 DE=-1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.541743354078E-01 A.U. after 7 cycles Convg = 0.4613D-08 -V/T = 1.0011 KE=-4.945534997012D+01 PE=-1.664088393768D+02 EE= 9.767209462466D+01 Leave Link 502 at Fri May 8 17:14:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:14:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:14:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:14:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.94676459D-02-3.72475067D-02 6.22085068D-02 Cartesian Forces: Max 0.068968997 RMS 0.017050890 Leave Link 716 at Fri May 8 17:14:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054174335408 ONIOM: gridpoint 2 method: high system: model energy: -230.599105666080 ONIOM: gridpoint 3 method: low system: real energy: -0.037306779960 ONIOM: extrapolated energy = -230.690586781448 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.87725350D-02-2.16641840D-02 3.62092797D-02 ONIOM: Dipole moment (Debye): X= 0.0731 Y= -0.0551 Z= 0.0920 Tot= 0.1298 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:14:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.87725350D-02-2.16641840D-02 3.62092797D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009642 0.000001778 0.000006997 2 1 -0.000001680 -0.000002663 -0.000003033 3 1 -0.000002566 -0.000007204 -0.000006905 4 6 -0.000007965 0.000000772 -0.000006051 5 1 -0.000001569 -0.000001413 -0.000003840 6 1 -0.000003343 0.000003126 -0.000001110 7 6 -0.000003947 -0.000008967 0.000008162 8 1 -0.000001754 0.000000961 0.000000953 9 1 0.000000531 0.000004338 0.000001466 10 6 0.000011299 -0.000004245 -0.000002932 11 1 -0.000004661 0.000003576 -0.000000194 12 1 0.000002354 0.000006420 -0.000001673 13 6 0.000001345 -0.000010111 0.000011511 14 1 -0.000008447 0.000003151 -0.000001487 15 1 -0.000000749 0.000003210 0.000000301 16 6 0.000013549 -0.000001795 0.000006615 17 1 -0.000000215 0.000002660 -0.000008172 18 1 -0.000000548 -0.000001790 -0.000001993 19 6 -0.000004921 -0.000000228 0.000011537 20 1 -0.000001100 0.000000979 -0.000006065 21 1 -0.000004721 -0.000003884 -0.000002225 22 6 0.000011934 0.000003007 0.000002414 23 1 -0.000001084 -0.000003988 -0.000002554 24 1 0.000000729 -0.000000996 -0.000002389 25 6 -0.000002232 0.000006903 -0.000006368 26 1 -0.000001813 0.000003611 -0.000001235 27 1 -0.000001184 0.000000668 -0.000003996 28 6 0.000000880 -0.000009899 0.000006254 29 1 -0.000001155 0.000009536 0.000002816 30 1 -0.000000240 0.000004666 -0.000000505 31 6 0.000014560 0.000000617 0.000003597 32 6 -0.000011977 0.000012283 0.000001665 33 6 0.000007513 -0.000005806 -0.000003708 34 6 -0.000002853 0.000001937 0.000009320 35 1 0.000002444 0.000000820 0.000000442 36 6 -0.000000280 -0.000002406 -0.000018122 37 1 0.000000320 0.000002371 -0.000000975 38 6 -0.000003301 -0.000008953 0.000011474 39 1 -0.000001340 -0.000001575 -0.000000489 40 1 -0.000001455 -0.000001470 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018122 RMS 0.000005479 Leave Link 716 at Fri May 8 17:14:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014024 RMS 0.000003377 Search for a local minimum. Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33773D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.34D-07 DEPred=-9.92D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.36D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00094 0.00238 0.00523 0.00541 0.00549 Eigenvalues --- 0.00869 0.01039 0.01108 0.01699 0.01874 Eigenvalues --- 0.01896 0.01936 0.02058 0.02096 0.02117 Eigenvalues --- 0.02125 0.02171 0.02812 0.03526 0.03649 Eigenvalues --- 0.03710 0.03755 0.03881 0.03916 0.04573 Eigenvalues --- 0.04734 0.04821 0.04914 0.04977 0.04988 Eigenvalues --- 0.05055 0.05185 0.05380 0.05391 0.06255 Eigenvalues --- 0.06432 0.06793 0.07154 0.08189 0.08217 Eigenvalues --- 0.08268 0.08275 0.08440 0.08564 0.08574 Eigenvalues --- 0.08719 0.09108 0.09581 0.09591 0.10265 Eigenvalues --- 0.12111 0.12194 0.12274 0.12291 0.12307 Eigenvalues --- 0.12536 0.12870 0.13722 0.15180 0.15943 Eigenvalues --- 0.15957 0.15968 0.15983 0.20271 0.21908 Eigenvalues --- 0.21924 0.21976 0.22108 0.22301 0.22860 Eigenvalues --- 0.23990 0.24022 0.24357 0.29871 0.29909 Eigenvalues --- 0.30357 0.30399 0.30585 0.30666 0.30765 Eigenvalues --- 0.30964 0.31090 0.31095 0.31115 0.31164 Eigenvalues --- 0.31210 0.31310 0.31312 0.31320 0.31324 Eigenvalues --- 0.31344 0.31356 0.31364 0.31373 0.31375 Eigenvalues --- 0.31384 0.31401 0.31405 0.31417 0.31960 Eigenvalues --- 0.35289 0.36482 0.36485 0.36489 0.37678 Eigenvalues --- 0.41260 0.41571 0.44270 0.45318 0.45717 Eigenvalues --- 0.46296 0.48816 0.51013 0.574301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.36628 -0.35888 -0.04224 0.02426 0.01059 Iteration 1 RMS(Cart)= 0.00034195 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12483 0.00000 0.00001 -0.00001 0.00000 2.12483 R2 2.12699 0.00001 0.00003 0.00002 0.00004 2.12703 R3 2.87683 -0.00001 0.00001 -0.00004 -0.00002 2.87681 R4 2.77555 0.00000 -0.00001 -0.00001 -0.00002 2.77553 R5 2.12052 0.00000 0.00000 0.00001 0.00001 2.12053 R6 2.12158 0.00000 0.00000 0.00000 0.00001 2.12158 R7 2.86834 0.00001 -0.00002 0.00006 0.00004 2.86839 R8 2.12062 0.00000 0.00000 0.00001 0.00000 2.12062 R9 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 R10 2.86358 0.00001 0.00000 0.00005 0.00004 2.86362 R11 2.12574 0.00000 0.00000 0.00001 0.00001 2.12575 R12 2.11996 0.00000 -0.00001 0.00000 -0.00001 2.11995 R13 2.86474 0.00001 0.00002 0.00001 0.00003 2.86476 R14 2.11920 -0.00001 -0.00001 -0.00002 -0.00003 2.11918 R15 2.12010 0.00000 0.00001 0.00000 0.00001 2.12012 R16 2.86957 0.00001 0.00001 0.00003 0.00004 2.86961 R17 2.11920 -0.00001 -0.00001 -0.00002 -0.00003 2.11918 R18 2.12010 0.00000 0.00001 0.00000 0.00001 2.12012 R19 2.86472 0.00001 0.00002 0.00002 0.00003 2.86475 R20 2.12574 0.00000 0.00000 0.00001 0.00001 2.12575 R21 2.11996 0.00000 -0.00001 0.00000 -0.00001 2.11995 R22 2.86357 0.00001 0.00000 0.00005 0.00004 2.86361 R23 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 R24 2.12061 0.00000 0.00000 0.00001 0.00001 2.12062 R25 2.86834 0.00001 -0.00002 0.00006 0.00004 2.86838 R26 2.12052 0.00000 0.00000 0.00000 0.00001 2.12053 R27 2.12158 0.00000 0.00000 0.00000 0.00001 2.12158 R28 2.87684 -0.00001 0.00001 -0.00004 -0.00002 2.87681 R29 2.12699 0.00001 0.00003 0.00002 0.00004 2.12703 R30 2.12483 0.00000 0.00001 -0.00001 0.00000 2.12483 R31 2.77555 0.00000 -0.00001 -0.00001 -0.00002 2.77553 R32 2.72399 0.00001 -0.00002 0.00004 0.00002 2.72401 R33 2.72312 0.00001 -0.00002 0.00003 0.00002 2.72314 R34 2.70771 0.00001 -0.00002 0.00003 0.00001 2.70772 R35 2.02900 0.00000 -0.00001 0.00000 -0.00001 2.02899 R36 2.70771 0.00001 -0.00002 0.00003 0.00001 2.70772 R37 2.02916 0.00000 -0.00001 0.00000 -0.00001 2.02915 R38 2.72312 0.00001 -0.00002 0.00003 0.00001 2.72314 R39 2.02916 0.00000 -0.00001 0.00000 -0.00001 2.02915 R40 2.72399 0.00001 -0.00002 0.00004 0.00002 2.72401 R41 2.02900 0.00000 -0.00001 0.00000 -0.00001 2.02899 A1 1.86602 0.00000 -0.00002 0.00000 -0.00002 1.86600 A2 1.89832 0.00000 0.00002 -0.00003 -0.00001 1.89831 A3 1.92073 0.00000 0.00002 -0.00001 0.00000 1.92073 A4 1.88826 0.00000 -0.00008 0.00001 -0.00007 1.88819 A5 1.91038 0.00000 -0.00002 0.00002 0.00000 1.91038 A6 1.97662 0.00000 0.00008 0.00001 0.00009 1.97671 A7 1.90408 0.00000 -0.00001 -0.00002 -0.00003 1.90405 A8 1.87915 0.00000 0.00000 -0.00005 -0.00005 1.87909 A9 1.98781 0.00000 0.00004 0.00000 0.00004 1.98785 A10 1.87098 0.00000 -0.00001 0.00000 0.00000 1.87098 A11 1.91462 0.00000 -0.00001 0.00004 0.00003 1.91465 A12 1.90342 0.00000 -0.00001 0.00001 0.00001 1.90342 A13 1.91195 0.00000 -0.00001 -0.00002 -0.00003 1.91193 A14 1.90980 0.00000 0.00001 0.00002 0.00003 1.90984 A15 1.95234 0.00000 -0.00003 0.00003 0.00000 1.95233 A16 1.86993 0.00000 0.00001 -0.00002 -0.00001 1.86992 A17 1.91352 0.00000 0.00001 -0.00002 -0.00001 1.91351 A18 1.90443 0.00000 0.00001 0.00001 0.00002 1.90445 A19 1.89595 0.00000 -0.00003 -0.00002 -0.00005 1.89589 A20 1.91076 0.00000 0.00001 0.00004 0.00005 1.91081 A21 1.96864 0.00000 0.00001 0.00003 0.00004 1.96868 A22 1.86519 0.00000 0.00004 -0.00002 0.00002 1.86521 A23 1.91145 0.00000 -0.00003 -0.00004 -0.00006 1.91139 A24 1.90897 0.00000 0.00001 0.00000 0.00001 1.90898 A25 1.90942 0.00000 0.00005 0.00000 0.00005 1.90947 A26 1.92287 0.00000 -0.00003 0.00001 -0.00003 1.92284 A27 1.94589 0.00000 -0.00007 -0.00005 -0.00012 1.94577 A28 1.86772 0.00000 -0.00003 0.00001 -0.00002 1.86769 A29 1.90944 0.00000 0.00006 0.00004 0.00010 1.90954 A30 1.90681 0.00000 0.00001 0.00000 0.00001 1.90683 A31 1.90946 0.00000 0.00006 0.00004 0.00010 1.90956 A32 1.90682 0.00000 0.00001 -0.00001 0.00000 1.90683 A33 1.94585 0.00000 -0.00007 -0.00003 -0.00010 1.94576 A34 1.86773 0.00000 -0.00003 0.00000 -0.00003 1.86770 A35 1.90943 0.00000 0.00005 0.00000 0.00005 1.90948 A36 1.92286 0.00000 -0.00003 0.00000 -0.00003 1.92283 A37 1.91142 0.00000 -0.00003 -0.00001 -0.00004 1.91138 A38 1.90897 0.00000 0.00001 -0.00001 0.00000 1.90897 A39 1.96863 0.00000 0.00001 0.00003 0.00004 1.96867 A40 1.86519 0.00000 0.00004 -0.00002 0.00002 1.86521 A41 1.89597 0.00000 -0.00004 -0.00003 -0.00006 1.89591 A42 1.91077 0.00000 0.00001 0.00004 0.00005 1.91082 A43 1.90443 0.00000 0.00001 0.00001 0.00002 1.90445 A44 1.91353 0.00000 0.00001 -0.00001 0.00000 1.91353 A45 1.95235 0.00000 -0.00003 0.00001 -0.00002 1.95233 A46 1.86993 0.00000 0.00001 -0.00002 -0.00001 1.86992 A47 1.90978 0.00000 0.00001 0.00001 0.00003 1.90981 A48 1.91195 0.00000 -0.00001 0.00000 -0.00001 1.91194 A49 1.91462 0.00000 -0.00001 0.00001 0.00001 1.91462 A50 1.90340 0.00000 -0.00001 0.00003 0.00002 1.90342 A51 1.98782 0.00000 0.00003 0.00003 0.00007 1.98789 A52 1.87100 0.00000 -0.00001 0.00000 -0.00001 1.87099 A53 1.90409 0.00000 -0.00001 -0.00004 -0.00005 1.90403 A54 1.87913 0.00000 0.00000 -0.00004 -0.00004 1.87909 A55 1.88826 -0.00001 -0.00007 -0.00003 -0.00010 1.88816 A56 1.89832 0.00000 0.00001 0.00001 0.00002 1.89834 A57 1.97662 0.00000 0.00008 0.00000 0.00008 1.97670 A58 1.86602 0.00000 -0.00002 0.00000 -0.00002 1.86600 A59 1.91038 0.00000 -0.00002 0.00002 0.00000 1.91037 A60 1.92073 0.00000 0.00001 0.00000 0.00002 1.92075 A61 2.10285 0.00000 -0.00002 -0.00001 -0.00002 2.10283 A62 2.10072 0.00000 0.00001 0.00001 0.00002 2.10074 A63 2.07849 0.00000 0.00001 0.00000 0.00001 2.07850 A64 2.09904 0.00000 -0.00001 0.00000 -0.00001 2.09903 A65 2.09049 0.00000 -0.00002 -0.00001 -0.00002 2.09047 A66 2.09138 0.00000 0.00002 0.00001 0.00002 2.09140 A67 2.09996 0.00000 -0.00001 0.00000 -0.00001 2.09995 A68 2.09328 0.00000 -0.00001 0.00000 -0.00001 2.09327 A69 2.08895 0.00000 0.00002 0.00001 0.00002 2.08897 A70 2.09996 0.00000 -0.00001 0.00000 0.00000 2.09995 A71 2.08895 0.00000 0.00002 0.00000 0.00002 2.08897 A72 2.09328 0.00000 -0.00001 -0.00001 -0.00001 2.09327 A73 2.09904 0.00000 -0.00001 0.00000 -0.00001 2.09903 A74 2.09138 0.00000 0.00002 0.00001 0.00002 2.09140 A75 2.09049 0.00000 -0.00002 0.00000 -0.00002 2.09047 A76 2.10073 0.00000 0.00001 0.00000 0.00001 2.10074 A77 2.10285 0.00000 -0.00002 0.00000 -0.00001 2.10284 A78 2.07849 0.00000 0.00001 0.00000 0.00001 2.07850 D1 3.02182 0.00000 -0.00038 -0.00006 -0.00043 3.02139 D2 0.99691 0.00000 -0.00036 -0.00003 -0.00039 0.99652 D3 -1.11595 0.00000 -0.00037 -0.00001 -0.00039 -1.11633 D4 1.00088 0.00000 -0.00031 -0.00005 -0.00036 1.00052 D5 -1.02403 0.00000 -0.00030 -0.00002 -0.00032 -1.02435 D6 -3.13689 0.00000 -0.00031 0.00000 -0.00032 -3.13720 D7 -1.12003 0.00000 -0.00029 -0.00009 -0.00037 -1.12041 D8 3.13824 0.00000 -0.00027 -0.00006 -0.00033 3.13791 D9 1.02538 0.00000 -0.00029 -0.00004 -0.00033 1.02505 D10 0.13148 0.00000 0.00030 0.00011 0.00041 0.13189 D11 -3.06131 0.00000 0.00043 0.00017 0.00060 -3.06071 D12 2.17735 0.00000 0.00027 0.00012 0.00039 2.17774 D13 -1.01544 0.00000 0.00040 0.00018 0.00058 -1.01486 D14 -1.99738 0.00000 0.00021 0.00015 0.00036 -1.99702 D15 1.09302 0.00000 0.00034 0.00021 0.00055 1.09357 D16 0.44595 0.00000 0.00014 0.00024 0.00039 0.44633 D17 2.49112 0.00000 0.00016 0.00022 0.00038 2.49150 D18 -1.67954 0.00000 0.00016 0.00026 0.00042 -1.67912 D19 2.58559 0.00000 0.00014 0.00026 0.00040 2.58599 D20 -1.65242 0.00000 0.00016 0.00023 0.00039 -1.65203 D21 0.46011 0.00000 0.00016 0.00028 0.00043 0.46054 D22 -1.65332 0.00000 0.00013 0.00029 0.00042 -1.65290 D23 0.39185 0.00000 0.00014 0.00027 0.00041 0.39226 D24 2.50438 0.00000 0.00014 0.00031 0.00045 2.50483 D25 0.86894 0.00000 0.00005 -0.00010 -0.00005 0.86889 D26 -1.16194 0.00000 0.00002 -0.00009 -0.00007 -1.16201 D27 2.99143 0.00000 0.00000 -0.00014 -0.00014 2.99129 D28 -1.25564 0.00000 0.00008 -0.00008 -0.00001 -1.25564 D29 2.99667 0.00000 0.00005 -0.00007 -0.00003 2.99664 D30 0.86685 0.00000 0.00002 -0.00012 -0.00010 0.86675 D31 2.98458 0.00000 0.00005 -0.00005 0.00000 2.98458 D32 0.95370 0.00000 0.00002 -0.00004 -0.00002 0.95368 D33 -1.17612 0.00000 0.00000 -0.00009 -0.00009 -1.17621 D34 1.51102 0.00000 -0.00022 -0.00030 -0.00053 1.51049 D35 -0.53760 0.00000 -0.00020 -0.00032 -0.00051 -0.53812 D36 -2.65780 0.00000 -0.00015 -0.00029 -0.00044 -2.65823 D37 -2.65848 0.00000 -0.00028 -0.00033 -0.00061 -2.65909 D38 1.57608 0.00000 -0.00026 -0.00034 -0.00060 1.57548 D39 -0.54411 0.00000 -0.00021 -0.00031 -0.00052 -0.54463 D40 -0.61981 0.00000 -0.00025 -0.00037 -0.00062 -0.62043 D41 -2.66843 0.00000 -0.00022 -0.00039 -0.00061 -2.66904 D42 1.49456 0.00000 -0.00017 -0.00036 -0.00053 1.49403 D43 -2.76316 0.00000 0.00034 0.00006 0.00040 -2.76276 D44 -0.72379 0.00000 0.00035 0.00008 0.00043 -0.72336 D45 1.40567 0.00000 0.00028 0.00006 0.00033 1.40600 D46 -0.64880 0.00000 0.00041 0.00005 0.00046 -0.64834 D47 1.39057 0.00000 0.00041 0.00007 0.00049 1.39105 D48 -2.76316 0.00000 0.00034 0.00005 0.00039 -2.76276 D49 1.39054 0.00000 0.00042 0.00008 0.00050 1.39103 D50 -2.85328 0.00000 0.00042 0.00010 0.00053 -2.85276 D51 -0.72382 0.00000 0.00035 0.00008 0.00043 -0.72339 D52 -0.54505 0.00000 -0.00017 -0.00017 -0.00034 -0.54539 D53 1.49360 0.00000 -0.00013 -0.00021 -0.00034 1.49326 D54 -2.65875 0.00000 -0.00010 -0.00015 -0.00026 -2.65900 D55 -2.65943 0.00000 -0.00024 -0.00020 -0.00044 -2.65987 D56 -0.62077 0.00000 -0.00020 -0.00023 -0.00044 -0.62121 D57 1.51006 0.00000 -0.00018 -0.00018 -0.00036 1.50971 D58 1.57512 0.00000 -0.00021 -0.00020 -0.00042 1.57470 D59 -2.66940 0.00000 -0.00018 -0.00024 -0.00042 -2.66982 D60 -0.53857 0.00000 -0.00015 -0.00018 -0.00034 -0.53890 D61 -1.17625 0.00000 0.00001 0.00004 0.00005 -1.17621 D62 0.86672 0.00000 0.00003 0.00002 0.00005 0.86676 D63 2.99131 0.00000 0.00000 0.00002 0.00002 2.99133 D64 2.98448 0.00000 0.00006 0.00006 0.00012 2.98460 D65 -1.25574 0.00000 0.00008 0.00003 0.00012 -1.25562 D66 0.86886 0.00000 0.00005 0.00003 0.00008 0.86895 D67 0.95357 0.00000 0.00003 0.00007 0.00010 0.95367 D68 2.99654 0.00000 0.00005 0.00005 0.00010 2.99664 D69 -1.16205 0.00000 0.00002 0.00005 0.00007 -1.16198 D70 0.46064 0.00000 0.00012 0.00025 0.00037 0.46101 D71 2.50492 0.00000 0.00010 0.00027 0.00038 2.50529 D72 -1.67902 0.00000 0.00012 0.00027 0.00039 -1.67864 D73 -1.65187 0.00000 0.00011 0.00023 0.00034 -1.65153 D74 0.39240 0.00000 0.00010 0.00025 0.00035 0.39275 D75 2.49165 0.00000 0.00011 0.00025 0.00036 2.49201 D76 2.58615 0.00000 0.00010 0.00024 0.00034 2.58649 D77 -1.65276 0.00000 0.00009 0.00026 0.00035 -1.65241 D78 0.44649 0.00000 0.00010 0.00026 0.00036 0.44685 D79 -3.13656 0.00000 -0.00032 -0.00019 -0.00051 -3.13706 D80 -1.11562 0.00000 -0.00038 -0.00020 -0.00058 -1.11620 D81 1.02571 0.00000 -0.00029 -0.00019 -0.00049 1.02523 D82 1.00120 0.00000 -0.00032 -0.00020 -0.00052 1.00068 D83 3.02214 0.00000 -0.00038 -0.00021 -0.00059 3.02155 D84 -1.11971 0.00000 -0.00030 -0.00020 -0.00050 -1.12021 D85 -1.02373 0.00000 -0.00030 -0.00016 -0.00046 -1.02419 D86 0.99721 0.00000 -0.00036 -0.00017 -0.00053 0.99668 D87 3.13854 0.00000 -0.00028 -0.00016 -0.00044 3.13810 D88 1.09317 0.00000 0.00036 -0.00005 0.00031 1.09349 D89 -1.99717 0.00000 0.00024 -0.00012 0.00012 -1.99705 D90 -1.01528 0.00000 0.00041 -0.00002 0.00039 -1.01489 D91 2.17756 0.00000 0.00029 -0.00009 0.00020 2.17776 D92 -3.06115 0.00000 0.00044 -0.00004 0.00041 -3.06075 D93 0.13168 0.00000 0.00032 -0.00010 0.00022 0.13190 D94 -2.96768 0.00000 -0.00003 -0.00010 -0.00013 -2.96780 D95 0.10136 0.00000 -0.00013 -0.00011 -0.00024 0.10112 D96 0.12332 0.00000 0.00009 -0.00003 0.00006 0.12338 D97 -3.09083 0.00000 -0.00001 -0.00004 -0.00005 -3.09088 D98 2.98906 0.00000 0.00011 0.00014 0.00026 2.98931 D99 -0.10428 0.00000 0.00014 0.00003 0.00017 -0.10411 D100 -0.10200 0.00000 -0.00001 0.00007 0.00007 -0.10194 D101 3.08785 0.00000 0.00002 -0.00004 -0.00002 3.08783 D102 -0.02137 0.00000 -0.00008 -0.00004 -0.00012 -0.02149 D103 3.07213 0.00000 -0.00010 0.00002 -0.00008 3.07205 D104 -3.09037 0.00000 0.00002 -0.00002 -0.00001 -3.09038 D105 0.00312 0.00000 0.00000 0.00004 0.00004 0.00316 D106 -0.02135 0.00000 -0.00009 -0.00005 -0.00014 -0.02149 D107 -3.09035 0.00000 0.00002 -0.00006 -0.00005 -3.09040 D108 3.07210 0.00000 -0.00011 0.00006 -0.00005 3.07205 D109 0.00310 0.00000 0.00000 0.00005 0.00004 0.00315 D110 2.98912 0.00000 0.00012 0.00012 0.00024 2.98936 D111 -0.10199 0.00000 -0.00001 0.00006 0.00006 -0.10193 D112 -0.10426 0.00000 0.00014 0.00006 0.00020 -0.10406 D113 3.08782 0.00000 0.00001 0.00000 0.00001 3.08783 D114 -2.96774 0.00000 -0.00003 -0.00008 -0.00011 -2.96785 D115 0.12330 0.00000 0.00009 -0.00002 0.00007 0.12338 D116 0.10129 0.00000 -0.00014 -0.00006 -0.00020 0.10109 D117 -3.09085 0.00000 -0.00001 0.00000 -0.00001 -3.09086 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-2.724147D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1244 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1256 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5224 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4688 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1221 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1227 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5179 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1222 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1218 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5153 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1249 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1218 -DE/DX = 0.0 ! ! R13 R(10,13) 1.516 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1214 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1219 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5185 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1214 -DE/DX = 0.0 ! ! R18 R(16,18) 1.1219 -DE/DX = 0.0 ! ! R19 R(16,19) 1.5159 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1249 -DE/DX = 0.0 ! ! R21 R(19,21) 1.1218 -DE/DX = 0.0 ! ! R22 R(19,22) 1.5153 -DE/DX = 0.0 ! ! R23 R(22,23) 1.1218 -DE/DX = 0.0 ! ! R24 R(22,24) 1.1222 -DE/DX = 0.0 ! ! R25 R(22,25) 1.5179 -DE/DX = 0.0 ! ! R26 R(25,26) 1.1221 -DE/DX = 0.0 ! ! R27 R(25,27) 1.1227 -DE/DX = 0.0 ! ! R28 R(25,28) 1.5224 -DE/DX = 0.0 ! ! R29 R(28,29) 1.1256 -DE/DX = 0.0 ! ! R30 R(28,30) 1.1244 -DE/DX = 0.0 ! ! R31 R(28,31) 1.4688 -DE/DX = 0.0 ! ! R32 R(31,32) 1.4415 -DE/DX = 0.0 ! ! R33 R(31,33) 1.441 -DE/DX = 0.0 ! ! R34 R(32,34) 1.4329 -DE/DX = 0.0 ! ! R35 R(32,35) 1.0737 -DE/DX = 0.0 ! ! R36 R(33,36) 1.4329 -DE/DX = 0.0 ! ! R37 R(33,37) 1.0738 -DE/DX = 0.0 ! ! R38 R(34,38) 1.441 -DE/DX = 0.0 ! ! R39 R(34,39) 1.0738 -DE/DX = 0.0 ! ! R40 R(36,38) 1.4415 -DE/DX = 0.0 ! ! R41 R(36,40) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.9151 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.766 -DE/DX = 0.0 ! ! A3 A(2,1,38) 110.0496 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1896 -DE/DX = 0.0 ! ! A5 A(3,1,38) 109.4564 -DE/DX = 0.0 ! ! A6 A(4,1,38) 113.2521 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0955 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.6671 -DE/DX = 0.0 ! ! A9 A(1,4,7) 113.8929 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.1994 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.6999 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.0578 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.5469 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.4236 -DE/DX = 0.0 ! ! A15 A(4,7,10) 111.8607 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1394 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.6365 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.1161 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.6297 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.4784 -DE/DX = 0.0 ! ! A21 A(7,10,13) 112.7948 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.8673 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.5183 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.3759 -DE/DX = 0.0 ! ! A25 A(10,13,14) 109.4017 -DE/DX = 0.0 ! ! A26 A(10,13,15) 110.1723 -DE/DX = 0.0 ! ! A27 A(10,13,16) 111.4912 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.0123 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.4029 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.2523 -DE/DX = 0.0 ! ! A31 A(13,16,17) 109.4042 -DE/DX = 0.0 ! ! A32 A(13,16,18) 109.253 -DE/DX = 0.0 ! ! A33 A(13,16,19) 111.4892 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.0129 -DE/DX = 0.0 ! ! A35 A(17,16,19) 109.4021 -DE/DX = 0.0 ! ! A36 A(18,16,19) 110.1716 -DE/DX = 0.0 ! ! A37 A(16,19,20) 109.5162 -DE/DX = 0.0 ! ! A38 A(16,19,21) 109.3758 -DE/DX = 0.0 ! ! A39 A(16,19,22) 112.7945 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.8676 -DE/DX = 0.0 ! ! A41 A(20,19,22) 108.6313 -DE/DX = 0.0 ! ! A42 A(21,19,22) 109.479 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.1156 -DE/DX = 0.0 ! ! A44 A(19,22,24) 109.6374 -DE/DX = 0.0 ! ! A45 A(19,22,25) 111.8615 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.1392 -DE/DX = 0.0 ! ! A47 A(23,22,25) 109.4225 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.5468 -DE/DX = 0.0 ! ! A49 A(22,25,26) 109.6994 -DE/DX = 0.0 ! ! A50 A(22,25,27) 109.0566 -DE/DX = 0.0 ! ! A51 A(22,25,28) 113.8937 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.2001 -DE/DX = 0.0 ! ! A53 A(26,25,28) 109.0963 -DE/DX = 0.0 ! ! A54 A(27,25,28) 107.6664 -DE/DX = 0.0 ! ! A55 A(25,28,29) 108.1895 -DE/DX = 0.0 ! ! A56 A(25,28,30) 108.7658 -DE/DX = 0.0 ! ! A57 A(25,28,31) 113.2521 -DE/DX = 0.0 ! ! A58 A(29,28,30) 106.9152 -DE/DX = 0.0 ! ! A59 A(29,28,31) 109.4565 -DE/DX = 0.0 ! ! A60 A(30,28,31) 110.0497 -DE/DX = 0.0 ! ! A61 A(28,31,32) 120.4846 -DE/DX = 0.0 ! ! A62 A(28,31,33) 120.3626 -DE/DX = 0.0 ! ! A63 A(32,31,33) 119.0888 -DE/DX = 0.0 ! ! A64 A(31,32,34) 120.2661 -DE/DX = 0.0 ! ! A65 A(31,32,35) 119.7764 -DE/DX = 0.0 ! ! A66 A(34,32,35) 119.8271 -DE/DX = 0.0 ! ! A67 A(31,33,36) 120.3186 -DE/DX = 0.0 ! ! A68 A(31,33,37) 119.9361 -DE/DX = 0.0 ! ! A69 A(36,33,37) 119.6878 -DE/DX = 0.0 ! ! A70 A(32,34,38) 120.3187 -DE/DX = 0.0 ! ! A71 A(32,34,39) 119.6877 -DE/DX = 0.0 ! ! A72 A(38,34,39) 119.9362 -DE/DX = 0.0 ! ! A73 A(33,36,38) 120.2663 -DE/DX = 0.0 ! ! A74 A(33,36,40) 119.827 -DE/DX = 0.0 ! ! A75 A(38,36,40) 119.7763 -DE/DX = 0.0 ! ! A76 A(1,38,34) 120.3627 -DE/DX = 0.0 ! ! A77 A(1,38,36) 120.4846 -DE/DX = 0.0 ! ! A78 A(34,38,36) 119.0888 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 173.1377 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 57.1186 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -63.939 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 57.3464 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -58.6727 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -179.7303 -DE/DX = 0.0 ! ! D7 D(38,1,4,5) -64.1732 -DE/DX = 0.0 ! ! D8 D(38,1,4,6) 179.8077 -DE/DX = 0.0 ! ! D9 D(38,1,4,7) 58.7502 -DE/DX = 0.0 ! ! D10 D(2,1,38,34) 7.5331 -DE/DX = 0.0 ! ! D11 D(2,1,38,36) -175.4001 -DE/DX = 0.0 ! ! D12 D(3,1,38,34) 124.753 -DE/DX = 0.0 ! ! D13 D(3,1,38,36) -58.1802 -DE/DX = 0.0 ! ! D14 D(4,1,38,34) -114.4415 -DE/DX = 0.0 ! ! D15 D(4,1,38,36) 62.6253 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 25.5508 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 142.7307 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) -96.2303 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 148.1435 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) -94.6767 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) 26.3624 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) -94.7283 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) 22.4516 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 143.4906 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 49.7868 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -66.5741 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) 171.3962 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -71.9427 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 171.6963 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) 49.6667 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) 171.0039 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) 54.6429 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) -67.3867 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) 86.5751 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) -30.8024 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) -152.2805 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) -152.3197 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 90.3028 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -31.1754 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) -35.5123 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -152.8898 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 85.632 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -158.3171 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) -41.4701 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) 80.5391 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -37.1735 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) 79.6736 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) -158.3172 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 79.6719 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -163.4811 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -41.4719 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -31.2293 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) 85.5772 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) -152.3349 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -152.3743 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -35.5677 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) 86.5202 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) 90.2478 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) -152.9456 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -30.8577 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) -67.3944 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) 49.6591 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) 171.3897 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) 170.998 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) -71.9485 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) 49.7821 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) 54.6354 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) 171.6889 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) -66.5805 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 26.3929 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) 143.5211 -DE/DX = 0.0 ! ! D72 D(19,22,25,28) -96.201 -DE/DX = 0.0 ! ! D73 D(23,22,25,26) -94.6453 -DE/DX = 0.0 ! ! D74 D(23,22,25,27) 22.4829 -DE/DX = 0.0 ! ! D75 D(23,22,25,28) 142.7608 -DE/DX = 0.0 ! ! D76 D(24,22,25,26) 148.1757 -DE/DX = 0.0 ! ! D77 D(24,22,25,27) -94.6962 -DE/DX = 0.0 ! ! D78 D(24,22,25,28) 25.5817 -DE/DX = 0.0 ! ! D79 D(22,25,28,29) -179.7114 -DE/DX = 0.0 ! ! D80 D(22,25,28,30) -63.9201 -DE/DX = 0.0 ! ! D81 D(22,25,28,31) 58.769 -DE/DX = 0.0 ! ! D82 D(26,25,28,29) 57.3646 -DE/DX = 0.0 ! ! D83 D(26,25,28,30) 173.1559 -DE/DX = 0.0 ! ! D84 D(26,25,28,31) -64.1549 -DE/DX = 0.0 ! ! D85 D(27,25,28,29) -58.6554 -DE/DX = 0.0 ! ! D86 D(27,25,28,30) 57.1359 -DE/DX = 0.0 ! ! D87 D(27,25,28,31) 179.8251 -DE/DX = 0.0 ! ! D88 D(25,28,31,32) 62.6343 -DE/DX = 0.0 ! ! D89 D(25,28,31,33) -114.4296 -DE/DX = 0.0 ! ! D90 D(29,28,31,32) -58.1711 -DE/DX = 0.0 ! ! D91 D(29,28,31,33) 124.765 -DE/DX = 0.0 ! ! D92 D(30,28,31,32) -175.3912 -DE/DX = 0.0 ! ! D93 D(30,28,31,33) 7.5449 -DE/DX = 0.0 ! ! D94 D(28,31,32,34) -170.0354 -DE/DX = 0.0 ! ! D95 D(28,31,32,35) 5.8077 -DE/DX = 0.0 ! ! D96 D(33,31,32,34) 7.0656 -DE/DX = 0.0 ! ! D97 D(33,31,32,35) -177.0913 -DE/DX = 0.0 ! ! D98 D(28,31,33,36) 171.2603 -DE/DX = 0.0 ! ! D99 D(28,31,33,37) -5.9747 -DE/DX = 0.0 ! ! D100 D(32,31,33,36) -5.8443 -DE/DX = 0.0 ! ! D101 D(32,31,33,37) 176.9207 -DE/DX = 0.0 ! ! D102 D(31,32,34,38) -1.2242 -DE/DX = 0.0 ! ! D103 D(31,32,34,39) 176.02 -DE/DX = 0.0 ! ! D104 D(35,32,34,38) -177.0652 -DE/DX = 0.0 ! ! D105 D(35,32,34,39) 0.179 -DE/DX = 0.0 ! ! D106 D(31,33,36,38) -1.2235 -DE/DX = 0.0 ! ! D107 D(31,33,36,40) -177.0641 -DE/DX = 0.0 ! ! D108 D(37,33,36,38) 176.0184 -DE/DX = 0.0 ! ! D109 D(37,33,36,40) 0.1778 -DE/DX = 0.0 ! ! D110 D(32,34,38,1) 171.2639 -DE/DX = 0.0 ! ! D111 D(32,34,38,36) -5.8436 -DE/DX = 0.0 ! ! D112 D(39,34,38,1) -5.9735 -DE/DX = 0.0 ! ! D113 D(39,34,38,36) 176.9191 -DE/DX = 0.0 ! ! D114 D(33,36,38,1) -170.039 -DE/DX = 0.0 ! ! D115 D(33,36,38,34) 7.0648 -DE/DX = 0.0 ! ! D116 D(40,36,38,1) 5.8037 -DE/DX = 0.0 ! ! D117 D(40,36,38,34) -177.0925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 3 0.078 Angstoms. Leave Link 103 at Fri May 8 17:14:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.213884 5.982058 0.420507 2 1 0 5.364897 6.166791 1.134229 3 1 0 5.755642 5.683476 -0.563227 4 6 0 7.040064 4.811344 0.934724 5 1 0 7.811957 4.541218 0.166354 6 1 0 6.353142 3.929530 1.039480 7 6 0 7.715713 5.074431 2.268212 8 1 0 7.138421 5.852402 2.834595 9 1 0 7.701066 4.137631 2.885074 10 6 0 9.149963 5.531271 2.093631 11 1 0 9.171521 6.368606 1.342773 12 1 0 9.759847 4.693283 1.664298 13 6 0 9.779726 5.998140 3.391146 14 1 0 10.216809 5.117742 3.931030 15 1 0 8.998005 6.440427 4.063438 16 6 0 10.867363 7.028253 3.142574 17 1 0 11.560894 7.057747 4.023346 18 1 0 11.477504 6.715120 2.254679 19 6 0 10.283374 8.408564 2.915000 20 1 0 9.275324 8.313980 2.424828 21 1 0 10.118336 8.910640 3.904542 22 6 0 11.164362 9.282718 2.045542 23 1 0 12.110294 9.518244 2.600585 24 1 0 11.455824 8.720988 1.118828 25 6 0 10.470934 10.576216 1.658350 26 1 0 9.704814 10.841589 2.434118 27 1 0 11.226726 11.406215 1.640602 28 6 0 9.801354 10.531798 0.291875 29 1 0 9.325425 11.533776 0.101077 30 1 0 10.592725 10.390484 -0.494296 31 6 0 8.784821 9.477755 0.178267 32 6 0 7.611500 9.500111 1.015328 33 6 0 8.978359 8.373739 -0.727390 34 6 0 6.732060 8.369633 1.056451 35 1 0 7.432357 10.339810 1.660031 36 6 0 8.084038 7.254466 -0.704980 37 1 0 9.821502 8.367554 -1.392286 38 6 0 6.998087 7.211039 0.241948 39 1 0 5.896320 8.370242 1.730657 40 1 0 8.262781 6.415067 -1.350184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124413 0.000000 3 H 1.125553 1.807659 0.000000 4 C 1.522355 2.164076 2.157362 0.000000 5 H 2.166669 3.093117 2.462818 1.122131 0.000000 6 H 2.148346 2.447640 2.449898 1.122689 1.806835 7 C 2.548194 2.829400 3.497122 1.517862 2.170573 8 H 2.588320 2.476989 3.672303 2.168637 3.048338 9 H 3.418730 3.555367 4.250305 2.166720 2.750748 10 C 3.409268 3.956142 4.313175 2.512575 2.546539 11 H 3.122116 3.817670 3.971205 2.671082 2.563537 12 H 3.972633 4.665596 4.687858 2.818410 2.461958 13 C 4.641140 4.961132 5.650605 3.866296 4.048953 14 H 5.393906 5.697688 6.357705 4.377607 4.504274 15 H 4.607860 4.674892 5.700168 4.034389 4.494549 16 C 5.491725 5.920532 6.455314 4.943431 4.937483 17 H 6.536671 6.894286 7.525040 5.918092 5.938336 18 H 5.622034 6.238593 6.461005 5.005748 4.745860 19 C 5.354547 5.691055 6.326494 5.232642 5.349703 20 H 4.339076 4.644083 5.313774 4.414211 4.634208 21 H 5.996652 6.148051 7.029129 5.924509 6.195586 22 C 6.167846 6.646299 7.001034 6.183602 6.103424 23 H 7.212836 7.673514 8.068256 7.115984 7.012273 24 H 5.955445 6.604813 6.674419 5.900690 5.626318 25 C 6.384436 6.766783 7.149007 6.747463 6.761466 26 H 6.313181 6.509864 7.154451 6.761134 6.958472 27 H 7.485899 7.878389 8.218234 7.843387 7.807832 28 C 5.795396 6.280525 6.372222 6.384479 6.313518 29 H 6.372228 6.749645 6.885540 7.149051 7.154769 30 H 6.280552 6.915335 6.749671 6.766853 6.510226 31 C 4.346066 4.855124 4.911446 5.039027 5.031502 32 C 3.831950 4.021491 4.527997 4.724148 5.035034 33 C 3.831465 4.625295 4.201234 4.382952 4.104569 34 C 2.524568 2.593781 3.285147 3.573669 4.076176 35 H 4.691599 4.686678 5.425468 5.589625 5.999904 36 C 2.526503 3.458244 2.812389 3.122075 2.862685 37 H 4.689533 5.575658 4.941947 5.079173 4.594396 38 C 1.468759 2.133994 2.127306 2.498047 2.792140 39 H 2.742401 2.343786 3.535592 3.821966 4.558304 40 H 2.742411 3.825138 2.727686 3.047583 2.452435 6 7 8 9 10 6 H 0.000000 7 C 2.162679 0.000000 8 H 2.745275 1.122183 0.000000 9 H 2.294869 1.121752 1.805424 0.000000 10 C 3.391020 1.515339 2.167591 2.160536 0.000000 11 H 3.739564 2.156549 2.574003 3.085155 1.124892 12 H 3.546739 2.165288 3.095969 2.457157 1.121834 13 C 4.642301 2.524751 2.703235 2.835212 1.515953 14 H 4.969993 3.003718 3.349383 2.895446 2.164533 15 H 4.737533 2.594812 2.305185 2.893693 2.174809 16 C 5.865431 3.809833 3.922051 4.295048 2.508127 17 H 6.768300 4.668989 4.735425 4.972023 3.444781 18 H 5.957793 4.104036 4.461863 4.615444 2.616272 19 C 6.247083 4.257659 4.053536 4.991000 3.199700 20 H 5.448095 3.598832 3.285366 4.486870 2.805151 21 H 6.869987 4.813177 4.401988 5.446479 3.954400 22 C 7.267504 5.445405 5.347697 6.258686 4.258341 23 H 8.174079 6.258617 6.181640 6.962271 4.991644 24 H 7.000123 5.348541 5.460092 6.182636 4.054816 25 C 7.843319 6.183269 5.899459 7.115645 5.233155 26 H 7.807386 6.102799 5.624832 7.011520 5.350071 27 H 8.945053 7.267227 6.998906 8.173818 6.247651 28 C 7.485921 6.167548 5.954274 7.212576 5.354989 29 H 8.218249 7.000770 6.673313 8.067970 6.327015 30 H 7.878481 6.645981 6.603629 7.673331 5.691299 31 C 6.118623 4.990002 4.786428 6.084263 4.401895 32 C 5.710991 4.600785 4.103573 5.679803 4.391047 33 C 5.455693 4.631775 4.736058 5.711916 4.008395 34 C 4.456274 3.646134 3.108597 4.710910 3.870180 35 H 6.530044 5.307955 4.647885 6.327714 5.124473 36 C 4.134529 3.705142 3.922825 4.769676 3.455114 37 H 6.135068 5.355207 5.602805 6.378425 4.543906 38 C 3.438068 3.030813 2.930427 4.114138 3.298624 39 H 4.517337 3.802831 3.016789 4.743921 4.333324 40 H 3.941459 3.897354 4.369570 4.841450 3.664430 11 12 13 14 15 11 H 0.000000 12 H 1.804498 0.000000 13 C 2.168638 2.164498 0.000000 14 H 3.058817 2.350969 1.121435 0.000000 15 H 2.727139 3.064113 1.121910 1.803472 0.000000 16 C 2.559355 2.977243 1.518511 2.166780 2.165186 17 H 3.656432 3.794676 2.166796 2.361928 2.636493 18 H 2.503837 2.717852 2.165195 2.636497 3.081393 19 C 2.805271 3.954952 2.508091 3.444743 2.616228 20 H 2.228475 3.731302 2.559552 3.656634 2.504426 21 H 3.731094 4.788874 2.976725 3.794269 2.717047 22 C 3.599632 4.814657 3.810029 4.669041 4.104099 23 H 4.487616 5.448071 4.295075 4.971899 4.615110 24 H 3.286623 4.404122 3.922581 4.735718 4.462349 25 C 4.414980 5.925756 4.943595 5.918158 5.005869 26 H 4.634977 6.196557 4.937662 5.938459 4.745997 27 H 5.448860 6.871372 5.865619 6.768374 5.957884 28 C 4.339729 5.997794 5.491813 6.536670 5.622221 29 H 5.314553 7.030272 6.455556 7.525197 6.461402 30 H 4.644367 6.149091 5.920331 6.893956 6.238511 31 C 3.342517 5.103934 4.839437 5.928198 4.936128 32 C 3.513860 5.304918 4.754947 5.873169 4.535971 33 C 2.888502 4.458324 4.821618 5.816885 5.166248 34 C 3.168132 4.801305 4.512544 5.566101 4.230640 35 H 4.346931 6.107414 5.230392 6.338817 4.840745 36 C 2.482067 3.870591 4.607815 5.532349 4.922987 37 H 3.449466 4.779830 5.338267 6.249419 5.844389 38 C 2.577852 3.998687 4.373338 5.324602 4.381472 39 H 3.857972 5.333974 4.844062 5.838409 4.334340 40 H 2.842531 3.780588 4.995514 5.778624 5.463377 16 17 18 19 20 16 C 0.000000 17 H 1.121434 0.000000 18 H 1.121910 1.803477 0.000000 19 C 1.515946 2.164531 2.174793 0.000000 20 H 2.168603 3.058956 2.726701 1.124891 0.000000 21 H 2.164490 2.351234 3.064261 1.121834 1.804501 22 C 2.524737 3.003238 2.595064 1.515335 2.156565 23 H 2.835257 2.894846 2.894405 2.160528 3.085157 24 H 2.703181 3.348677 2.305241 2.167598 2.574077 25 C 3.866280 4.377310 4.034459 2.512581 2.671083 26 H 4.049069 4.504235 4.494705 2.546682 2.563855 27 H 4.642371 4.969740 4.737759 3.391152 3.739639 28 C 4.640872 5.393412 4.607506 3.408996 3.121685 29 H 5.650488 6.357386 5.699903 4.313094 3.971072 30 H 4.960529 5.696804 4.674185 3.955630 3.816897 31 C 4.373118 5.324251 4.381117 3.298263 2.577208 32 C 4.608243 5.532724 4.923226 3.455306 2.482319 33 C 4.511684 5.565143 4.229596 3.869274 3.166740 34 C 4.822027 5.817315 5.166469 4.008435 2.888555 35 H 4.996360 5.779448 5.463991 3.665100 2.843489 36 C 4.754129 5.872333 4.534985 4.390134 3.512468 37 H 4.842779 5.836964 4.332809 4.332173 3.856364 38 C 4.839250 5.928041 4.935807 4.401407 3.341744 39 H 5.339074 6.250317 5.844967 4.544269 3.450030 40 H 5.229218 6.337619 4.839371 5.123341 4.345323 21 22 23 24 25 21 H 0.000000 22 C 2.165293 0.000000 23 H 2.457108 1.121754 0.000000 24 H 3.095972 1.122180 1.805423 0.000000 25 C 2.818483 1.517860 2.166706 2.168632 0.000000 26 H 2.462053 2.170565 2.750507 3.048437 1.122131 27 H 3.547089 2.162662 2.294929 2.745027 1.122690 28 C 3.972404 2.548204 3.418866 2.588466 1.522356 29 H 4.687845 3.497127 4.250342 3.672355 2.157362 30 H 4.665271 2.829257 3.555574 2.476757 2.164074 31 C 3.998125 3.031002 4.114369 2.931144 2.498047 32 C 3.870305 3.705594 4.769960 3.923847 3.122154 33 C 4.800272 3.646095 4.711086 3.109170 3.573576 34 C 4.457710 4.632205 5.712185 4.737223 4.382975 35 H 3.780852 3.897938 4.841767 4.370557 3.047760 36 C 5.303675 4.600823 5.679981 4.104376 4.724048 37 H 5.332864 3.802559 4.744015 3.016888 3.821824 38 C 5.102861 4.990255 6.084490 4.787513 5.038976 39 H 4.779459 5.355747 6.378727 5.604056 5.079236 40 H 6.105990 5.307876 6.327846 4.648528 5.589489 26 27 28 29 30 26 H 0.000000 27 H 1.806844 0.000000 28 C 2.166679 2.148338 0.000000 29 H 2.462954 2.449766 1.125554 0.000000 30 H 3.093136 2.447745 1.124412 1.807660 0.000000 31 C 2.792005 3.438063 1.468759 2.127306 2.133995 32 C 2.862602 4.134496 2.526504 2.812327 3.458241 33 C 4.075924 4.456282 2.524567 3.285216 2.593795 34 C 4.104363 5.455647 3.831461 4.201200 4.625299 35 H 2.452560 3.941425 2.742417 2.727562 3.825129 36 C 5.034710 5.710977 3.831944 4.528053 4.021506 37 H 4.558052 4.517358 2.742400 3.535702 2.343804 38 C 5.031189 6.118587 4.346059 4.911455 4.855136 39 H 4.594239 6.135019 4.689531 4.941885 5.575662 40 H 5.999542 6.530033 4.691592 5.425546 4.686697 31 32 33 34 35 31 C 0.000000 32 C 1.441476 0.000000 33 C 1.441015 2.484771 0.000000 34 C 2.492582 1.432860 2.868443 0.000000 35 H 2.183556 1.073698 3.457649 2.176310 0.000000 36 C 2.492837 2.868044 1.432859 2.484769 3.941740 37 H 2.184924 3.458815 1.073786 3.942203 4.349074 38 C 2.886949 2.492838 2.492581 1.441015 3.462478 39 H 3.461204 2.174889 3.942204 1.073786 2.498719 40 H 3.462477 3.941740 2.176309 3.457647 5.015437 36 37 38 39 40 36 C 0.000000 37 H 2.174888 0.000000 38 C 1.441474 3.461202 0.000000 39 H 3.458814 5.015958 2.184925 0.000000 40 H 1.073698 2.498718 2.183554 4.349072 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6949487 0.4697867 0.3264670 Leave Link 202 at Fri May 8 17:14:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C16H24\ALASO RO\08-May-2009\0\\#p oniom(casscf(6,6,nroot=2)/6-31g(d):am1) geom=chec k Guess=read nosymm opt\\essai oniom 3 --- > calcul des orbitale en vu e du cass\\0,1\C,6.2138839276,5.9820584708,0.4205070275\H,5.3648968917 ,6.1667910696,1.1342290902\H,5.7556416452,5.6834756402,-0.5632269667\C ,7.0400644627,4.8113436513,0.9347237068\H,7.8119570273,4.5412177071,0. 1663537864\H,6.3531418432,3.9295304622,1.0394800107\C,7.7157131757,5.0 744312697,2.2682116476\H,7.138421442,5.8524020737,2.8345945048\H,7.701 0662308,4.1376309512,2.885073743\C,9.149962625,5.5312711927,2.09363101 9\H,9.1715211586,6.3686056955,1.3427725971\H,9.7598473884,4.6932827366 ,1.664298325\C,9.7797257739,5.998139964,3.3911463102\H,10.2168089835,5 .117742404,3.9310302952\H,8.9980045566,6.4404268554,4.0634377418\C,10. 8673632535,7.0282530358,3.1425740485\H,11.5608943122,7.0577468635,4.02 33458567\H,11.4775039104,6.7151195241,2.2546790875\C,10.2833743974,8.4 085638325,2.9149998642\H,9.2753243746,8.3139798046,2.4248282643\H,10.1 183362658,8.9106404475,3.9045417784\C,11.1643620115,9.2827176651,2.045 5419033\H,12.1102943621,9.5182435271,2.6005848859\H,11.4558238316,8.72 09883088,1.1188279545\C,10.4709340661,10.5762164821,1.6583502939\H,9.7 048140542,10.8415886346,2.4341183489\H,11.2267257317,11.4062148975,1.6 406017364\C,9.8013535362,10.5317978454,0.2918746384\H,9.3254245767,11. 5337757825,0.1010770464\H,10.592724821,10.3904843692,-0.4942960766\C,8 .784820702,9.4777551811,0.1782674154\C,7.6114998795,9.500111264,1.0153 283024\C,8.9783587613,8.3737387734,-0.7273903507\C,6.7320600925,8.3696 330179,1.0564506649\H,7.4323573339,10.3398103556,1.6600306877\C,8.0840 377473,7.2544655922,-0.7049795332\H,9.8215022894,8.3675535713,-1.39228 59363\C,6.9980872902,7.2110394534,0.2419483422\H,5.8963201581,8.370242 4488,1.7306568973\H,8.2627807877,6.4150665453,-1.3501835609\\Version=E M64L-GDVRevH.01\HF=0.0541743\RMSD=4.613e-09\RMSF=5.479e-06\Dipole=0.02 87725,-0.0216642,0.0362093\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 5 minutes 58.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian DV at Fri May 8 17:14:57 2009.