Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2541876.cx1/Gau-22858.inp -scrdir=/tmp/pbs.2541876.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 22859. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 8-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_peticyclo_fc1_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 17:15:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. --------------------------------------------------- le bicyclo -2 carbone por avoir un cycle plus tendu --------------------------------------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/ONIOM/oniom_peticyclo_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,-2.6967975252,0.4643883515,1.2002303088 H,0,-2.7523957851,0.8704539058,2.2456171099 H,0,-3.5180349041,-0.2938234227,1.0939849503 C,0,-2.9471528419,1.6005146205,0.2061624305 H,0,-3.2191765005,1.1565834582,-0.7874394558 H,0,-3.8394835087,2.1775414534,0.5668592315 C,0,-1.776091963,2.5567335806,0.0340911963 H,0,-1.1634585875,2.5522546397,0.9749225438 H,0,-2.1766175959,3.5982372838,-0.0857750796 C,0,-0.8960794588,2.2314687889,-1.1657271569 H,0,-1.1994883336,2.8715953348,-2.034681051 H,0,-1.0706755679,1.164687912,-1.4727384868 C,0,0.5851159935,2.4282726379,-0.8867670594 H,0,0.8412301489,3.5153363305,-0.9846472308 H,0,0.7969868697,2.1401968896,0.1785313563 C,0,1.4784686163,1.6126253849,-1.812125019 H,0,0.8890047422,0.7821642559,-2.2847654609 H,0,1.8309487204,2.2746350502,-2.6469294145 C,0,2.6931594553,1.0177169749,-1.1151308328 H,0,3.568182759,1.0487474019,-1.8170014384 H,0,2.9602825185,1.6452811549,-0.2245578193 C,0,2.5153426167,-0.4322680365,-0.6593703161 H,0,2.5788257881,-1.1096927913,-1.5526110437 H,0,3.3651945509,-0.7014745811,0.0232052628 C,0,1.2209997422,-0.5989491303,0.0232196082 C,0,0.1234103813,-1.1272476709,-0.6741494404 C,0,1.0166822369,-0.0140661687,1.282664279 C,0,-1.1716260047,-0.9087048271,-0.2070154544 H,0,0.2727625758,-1.6149321763,-1.6215533759 C,0,-0.2785970874,0.2152568802,1.7437266409 H,0,1.8570953506,0.3591296459,1.8411982748 C,0,-1.3807660824,-0.1495355238,0.9547556219 H,0,-2.0135679475,-1.2251334754,-0.7973860103 H,0,-0.4296089648,0.7615217513,2.6583301512 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 12 12 12 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 1 1 0 0 0 0 1 0 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -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= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri May 8 17:15:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1229 estimate D2E/DX2 ! ! R2 R(1,3) 1.1228 estimate D2E/DX2 ! ! R3 R(1,4) 1.5302 estimate D2E/DX2 ! ! R4 R(1,32) 1.4728 estimate D2E/DX2 ! ! R5 R(4,5) 1.1217 estimate D2E/DX2 ! ! R6 R(4,6) 1.1222 estimate D2E/DX2 ! ! R7 R(4,7) 1.5216 estimate D2E/DX2 ! ! R8 R(7,8) 1.1227 estimate D2E/DX2 ! ! R9 R(7,9) 1.1223 estimate D2E/DX2 ! ! R10 R(7,10) 1.5231 estimate D2E/DX2 ! ! R11 R(10,11) 1.1211 estimate D2E/DX2 ! ! R12 R(10,12) 1.1237 estimate D2E/DX2 ! ! R13 R(10,13) 1.52 estimate D2E/DX2 ! ! R14 R(13,14) 1.1211 estimate D2E/DX2 ! ! R15 R(13,15) 1.1237 estimate D2E/DX2 ! ! R16 R(13,16) 1.523 estimate D2E/DX2 ! ! R17 R(16,17) 1.1227 estimate D2E/DX2 ! ! R18 R(16,18) 1.1222 estimate D2E/DX2 ! ! R19 R(16,19) 1.5216 estimate D2E/DX2 ! ! R20 R(19,20) 1.1222 estimate D2E/DX2 ! ! R21 R(19,21) 1.1217 estimate D2E/DX2 ! ! R22 R(19,22) 1.5303 estimate D2E/DX2 ! ! R23 R(22,23) 1.1229 estimate D2E/DX2 ! ! R24 R(22,24) 1.1228 estimate D2E/DX2 ! ! R25 R(22,25) 1.4728 estimate D2E/DX2 ! ! R26 R(25,26) 1.4036 estimate D2E/DX2 ! ! R27 R(25,27) 1.4036 estimate D2E/DX2 ! ! R28 R(26,28) 1.3939 estimate D2E/DX2 ! ! R29 R(26,29) 1.076 estimate D2E/DX2 ! ! R30 R(27,30) 1.3939 estimate D2E/DX2 ! ! R31 R(27,31) 1.0759 estimate D2E/DX2 ! ! R32 R(28,32) 1.4035 estimate D2E/DX2 ! ! R33 R(28,33) 1.0759 estimate D2E/DX2 ! ! R34 R(30,32) 1.4037 estimate D2E/DX2 ! ! R35 R(30,34) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.2233 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.1594 estimate D2E/DX2 ! ! A3 A(2,1,32) 110.4974 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.6776 estimate D2E/DX2 ! ! A5 A(3,1,32) 110.8744 estimate D2E/DX2 ! ! A6 A(4,1,32) 110.3287 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7389 estimate D2E/DX2 ! ! A8 A(1,4,6) 107.6414 estimate D2E/DX2 ! ! A9 A(1,4,7) 114.4638 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.1796 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.5824 estimate D2E/DX2 ! ! A12 A(6,4,7) 108.9769 estimate D2E/DX2 ! ! A13 A(4,7,8) 108.8252 estimate D2E/DX2 ! ! A14 A(4,7,9) 108.6994 estimate D2E/DX2 ! ! A15 A(4,7,10) 113.5499 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.735 estimate D2E/DX2 ! ! A17 A(8,7,10) 110.121 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.6781 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.4068 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.1586 estimate D2E/DX2 ! ! A21 A(7,10,13) 113.0043 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.7521 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.3924 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.9326 estimate D2E/DX2 ! ! A25 A(10,13,14) 109.3981 estimate D2E/DX2 ! ! A26 A(10,13,15) 108.9364 estimate D2E/DX2 ! ! A27 A(10,13,16) 113.0 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.7544 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4044 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.1538 estimate D2E/DX2 ! ! A31 A(13,16,17) 110.1172 estimate D2E/DX2 ! ! A32 A(13,16,18) 108.6796 estimate D2E/DX2 ! ! A33 A(13,16,19) 113.5363 estimate D2E/DX2 ! ! A34 A(17,16,18) 106.7438 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.8306 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.7025 estimate D2E/DX2 ! ! A37 A(16,19,20) 108.9762 estimate D2E/DX2 ! ! A38 A(16,19,21) 109.575 estimate D2E/DX2 ! ! A39 A(16,19,22) 114.4644 estimate D2E/DX2 ! ! A40 A(20,19,21) 107.182 estimate D2E/DX2 ! ! A41 A(20,19,22) 107.6431 estimate D2E/DX2 ! ! A42 A(21,19,22) 108.7425 estimate D2E/DX2 ! ! A43 A(19,22,23) 109.1566 estimate D2E/DX2 ! ! A44 A(19,22,24) 108.6806 estimate D2E/DX2 ! ! A45 A(19,22,25) 110.3279 estimate D2E/DX2 ! ! A46 A(23,22,24) 107.2276 estimate D2E/DX2 ! ! A47 A(23,22,25) 110.4938 estimate D2E/DX2 ! ! A48 A(24,22,25) 110.8745 estimate D2E/DX2 ! ! A49 A(22,25,26) 119.9713 estimate D2E/DX2 ! ! A50 A(22,25,27) 119.7788 estimate D2E/DX2 ! ! A51 A(26,25,27) 119.2637 estimate D2E/DX2 ! ! A52 A(25,26,28) 120.0648 estimate D2E/DX2 ! ! A53 A(25,26,29) 119.9686 estimate D2E/DX2 ! ! A54 A(28,26,29) 119.6757 estimate D2E/DX2 ! ! A55 A(25,27,30) 120.0421 estimate D2E/DX2 ! ! A56 A(25,27,31) 119.7795 estimate D2E/DX2 ! ! A57 A(30,27,31) 119.8077 estimate D2E/DX2 ! ! A58 A(26,28,32) 120.0426 estimate D2E/DX2 ! ! A59 A(26,28,33) 119.8037 estimate D2E/DX2 ! ! A60 A(32,28,33) 119.7819 estimate D2E/DX2 ! ! A61 A(27,30,32) 120.0646 estimate D2E/DX2 ! ! A62 A(27,30,34) 119.6774 estimate D2E/DX2 ! ! A63 A(32,30,34) 119.968 estimate D2E/DX2 ! ! A64 A(1,32,28) 119.7753 estimate D2E/DX2 ! ! A65 A(1,32,30) 119.9744 estimate D2E/DX2 ! ! A66 A(28,32,30) 119.2641 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -161.9105 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -46.114 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 75.1897 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -45.2735 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 70.523 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -168.1732 estimate D2E/DX2 ! ! D7 D(32,1,4,5) 76.4858 estimate D2E/DX2 ! ! D8 D(32,1,4,6) -167.7178 estimate D2E/DX2 ! ! D9 D(32,1,4,7) -46.414 estimate D2E/DX2 ! ! D10 D(2,1,32,28) 169.6351 estimate D2E/DX2 ! ! D11 D(2,1,32,30) -21.8069 estimate D2E/DX2 ! ! D12 D(3,1,32,28) 50.8924 estimate D2E/DX2 ! ! D13 D(3,1,32,30) -140.5496 estimate D2E/DX2 ! ! D14 D(4,1,32,28) -69.5576 estimate D2E/DX2 ! ! D15 D(4,1,32,30) 99.0004 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -26.6157 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -142.5004 estimate D2E/DX2 ! ! D18 D(1,4,7,10) 96.4127 estimate D2E/DX2 ! ! D19 D(5,4,7,8) -149.0584 estimate D2E/DX2 ! ! D20 D(5,4,7,9) 95.0568 estimate D2E/DX2 ! ! D21 D(5,4,7,10) -26.03 estimate D2E/DX2 ! ! D22 D(6,4,7,8) 93.9507 estimate D2E/DX2 ! ! D23 D(6,4,7,9) -21.9341 estimate D2E/DX2 ! ! D24 D(6,4,7,10) -143.0209 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 97.0032 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -19.4782 estimate D2E/DX2 ! ! D27 D(4,7,10,13) -140.8547 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -140.6829 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 102.8357 estimate D2E/DX2 ! ! D30 D(8,7,10,13) -18.5408 estimate D2E/DX2 ! ! D31 D(9,7,10,11) -24.0956 estimate D2E/DX2 ! ! D32 D(9,7,10,12) -140.577 estimate D2E/DX2 ! ! D33 D(9,7,10,13) 98.0465 estimate D2E/DX2 ! ! D34 D(7,10,13,14) -80.9814 estimate D2E/DX2 ! ! D35 D(7,10,13,15) 35.3725 estimate D2E/DX2 ! ! D36 D(7,10,13,16) 156.8703 estimate D2E/DX2 ! ! D37 D(11,10,13,14) 41.1688 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 157.5226 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -80.9796 estimate D2E/DX2 ! ! D40 D(12,10,13,14) 157.5145 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -86.1317 estimate D2E/DX2 ! ! D42 D(12,10,13,16) 35.3662 estimate D2E/DX2 ! ! D43 D(10,13,16,17) -18.6352 estimate D2E/DX2 ! ! D44 D(10,13,16,18) 97.9615 estimate D2E/DX2 ! ! D45 D(10,13,16,19) -140.9436 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -140.78 estimate D2E/DX2 ! ! D47 D(14,13,16,18) -24.1833 estimate D2E/DX2 ! ! D48 D(14,13,16,19) 96.9116 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 102.7399 estimate D2E/DX2 ! ! D50 D(15,13,16,18) -140.6634 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -19.5686 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -143.0361 estimate D2E/DX2 ! ! D53 D(13,16,19,21) -26.0469 estimate D2E/DX2 ! ! D54 D(13,16,19,22) 96.3954 estimate D2E/DX2 ! ! D55 D(17,16,19,20) 93.9458 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -149.065 estimate D2E/DX2 ! ! D57 D(17,16,19,22) -26.6227 estimate D2E/DX2 ! ! D58 D(18,16,19,20) -21.954 estimate D2E/DX2 ! ! D59 D(18,16,19,21) 95.0352 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -142.5225 estimate D2E/DX2 ! ! D61 D(16,19,22,23) 75.2244 estimate D2E/DX2 ! ! D62 D(16,19,22,24) -168.1333 estimate D2E/DX2 ! ! D63 D(16,19,22,25) -46.3725 estimate D2E/DX2 ! ! D64 D(20,19,22,23) -46.0802 estimate D2E/DX2 ! ! D65 D(20,19,22,24) 70.5621 estimate D2E/DX2 ! ! D66 D(20,19,22,25) -167.6771 estimate D2E/DX2 ! ! D67 D(21,19,22,23) -161.8823 estimate D2E/DX2 ! ! D68 D(21,19,22,24) -45.24 estimate D2E/DX2 ! ! D69 D(21,19,22,25) 76.5208 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 98.9218 estimate D2E/DX2 ! ! D71 D(19,22,25,27) -69.6363 estimate D2E/DX2 ! ! D72 D(23,22,25,26) -21.8791 estimate D2E/DX2 ! ! D73 D(23,22,25,27) 169.5628 estimate D2E/DX2 ! ! D74 D(24,22,25,26) -140.6249 estimate D2E/DX2 ! ! D75 D(24,22,25,27) 50.817 estimate D2E/DX2 ! ! D76 D(22,25,26,28) -159.8397 estimate D2E/DX2 ! ! D77 D(22,25,26,29) 13.9459 estimate D2E/DX2 ! ! D78 D(27,25,26,28) 8.7773 estimate D2E/DX2 ! ! D79 D(27,25,26,29) -177.4371 estimate D2E/DX2 ! ! D80 D(22,25,27,30) 159.2745 estimate D2E/DX2 ! ! D81 D(22,25,27,31) -13.7239 estimate D2E/DX2 ! ! D82 D(26,25,27,30) -9.3647 estimate D2E/DX2 ! ! D83 D(26,25,27,31) 177.6368 estimate D2E/DX2 ! ! D84 D(25,26,28,32) 0.5872 estimate D2E/DX2 ! ! D85 D(25,26,28,33) 173.5723 estimate D2E/DX2 ! ! D86 D(29,26,28,32) -173.2167 estimate D2E/DX2 ! ! D87 D(29,26,28,33) -0.2316 estimate D2E/DX2 ! ! D88 D(25,27,30,32) 0.5875 estimate D2E/DX2 ! ! D89 D(25,27,30,34) -173.2259 estimate D2E/DX2 ! ! D90 D(31,27,30,32) 173.5839 estimate D2E/DX2 ! ! D91 D(31,27,30,34) -0.2294 estimate D2E/DX2 ! ! D92 D(26,28,32,1) 159.2749 estimate D2E/DX2 ! ! D93 D(26,28,32,30) -9.3645 estimate D2E/DX2 ! ! D94 D(33,28,32,1) -13.7118 estimate D2E/DX2 ! ! D95 D(33,28,32,30) 177.6488 estimate D2E/DX2 ! ! D96 D(27,30,32,1) -159.8394 estimate D2E/DX2 ! ! D97 D(27,30,32,28) 8.777 estimate D2E/DX2 ! ! D98 D(34,30,32,1) 13.9559 estimate D2E/DX2 ! ! D99 D(34,30,32,28) -177.4277 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 204 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:15:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.696798 0.464388 1.200230 2 1 0 -2.752396 0.870454 2.245617 3 1 0 -3.518035 -0.293823 1.093985 4 6 0 -2.947153 1.600515 0.206162 5 1 0 -3.219177 1.156583 -0.787439 6 1 0 -3.839484 2.177541 0.566859 7 6 0 -1.776092 2.556734 0.034091 8 1 0 -1.163459 2.552255 0.974923 9 1 0 -2.176618 3.598237 -0.085775 10 6 0 -0.896079 2.231469 -1.165727 11 1 0 -1.199488 2.871595 -2.034681 12 1 0 -1.070676 1.164688 -1.472738 13 6 0 0.585116 2.428273 -0.886767 14 1 0 0.841230 3.515336 -0.984647 15 1 0 0.796987 2.140197 0.178531 16 6 0 1.478469 1.612625 -1.812125 17 1 0 0.889005 0.782164 -2.284765 18 1 0 1.830949 2.274635 -2.646929 19 6 0 2.693159 1.017717 -1.115131 20 1 0 3.568183 1.048747 -1.817001 21 1 0 2.960283 1.645281 -0.224558 22 6 0 2.515343 -0.432268 -0.659370 23 1 0 2.578826 -1.109693 -1.552611 24 1 0 3.365195 -0.701475 0.023205 25 6 0 1.221000 -0.598949 0.023220 26 6 0 0.123410 -1.127248 -0.674149 27 6 0 1.016682 -0.014066 1.282664 28 6 0 -1.171626 -0.908705 -0.207015 29 1 0 0.272763 -1.614932 -1.621553 30 6 0 -0.278597 0.215257 1.743727 31 1 0 1.857095 0.359130 1.841198 32 6 0 -1.380766 -0.149536 0.954756 33 1 0 -2.013568 -1.225133 -0.797386 34 1 0 -0.429609 0.761522 2.658330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122860 0.000000 3 H 1.122766 1.807761 0.000000 4 C 1.530239 2.174924 2.168560 0.000000 5 H 2.168604 3.082075 2.394317 1.121747 0.000000 6 H 2.154480 2.389240 2.547319 1.122193 1.805896 7 C 2.566221 2.947466 3.504770 1.521626 2.172056 8 H 2.600207 2.639667 3.695723 2.162953 3.046275 9 H 3.427157 3.634242 4.282449 2.160983 2.746076 10 C 3.458745 4.115281 4.284629 2.546976 2.587520 11 H 4.301306 4.973635 5.018375 3.113094 2.928484 12 H 3.206159 4.091568 3.834696 2.555351 2.255162 13 C 4.356989 4.835040 5.307451 3.789011 4.012443 14 H 5.157481 5.508553 6.150903 4.408675 4.699948 15 H 4.007335 4.299210 5.038048 3.782936 4.246194 16 C 5.274996 5.909002 6.086466 4.864130 4.829682 17 H 5.010405 5.813085 5.656474 4.646560 4.388545 18 H 6.211128 6.849510 7.014488 5.605785 5.496500 19 C 5.892258 6.400811 6.721552 5.822250 5.923038 20 H 6.978190 7.515742 7.777584 6.844504 6.865848 21 H 5.952065 6.271907 6.889650 5.923286 6.224257 22 C 5.606114 6.155088 6.284510 5.892386 5.951938 23 H 6.155328 6.838819 6.696404 6.401168 6.272027 24 H 6.284296 6.695893 6.977936 6.721485 6.889373 25 C 4.226722 4.783939 4.868068 4.716419 4.842957 26 C 3.741681 4.559179 4.132919 4.200476 4.049890 27 C 3.745083 3.989436 4.547255 4.413357 4.857803 28 C 2.488348 3.417550 2.752511 3.101515 2.965598 29 H 4.593944 5.503066 4.846609 4.903825 4.535492 30 C 2.491013 2.607845 3.342945 3.377015 3.992481 31 H 4.599985 4.655364 5.465958 5.224479 5.771846 32 C 1.472786 2.141978 2.146654 2.465083 2.849727 33 H 2.704026 3.767920 2.589989 3.140538 2.669488 34 H 2.711916 2.361681 3.619296 3.613179 4.450965 6 7 8 9 10 6 H 0.000000 7 C 2.164535 0.000000 8 H 2.732771 1.122721 0.000000 9 H 2.282418 1.122283 1.801569 0.000000 10 C 3.415903 1.523083 2.181004 2.161974 0.000000 11 H 3.770848 2.170582 3.026713 2.298048 1.121115 12 H 3.584987 2.169318 2.815137 3.011468 1.123726 13 C 4.664009 2.537673 2.557102 3.104445 1.520030 14 H 5.109398 2.967680 2.964155 3.149960 2.167799 15 H 4.652854 2.610575 2.155778 3.322358 2.163755 16 C 5.853145 3.859018 3.953520 4.503620 2.537573 17 H 5.695388 3.953345 4.239268 4.707852 2.557197 18 H 6.518563 4.503132 4.707585 4.936803 3.103628 19 C 6.844685 4.864514 4.647218 5.606549 3.789247 20 H 7.863236 5.853361 5.695946 6.519185 4.663971 21 H 6.866328 4.830206 4.389373 5.497367 4.012598 22 C 6.978435 5.275550 5.011174 6.211962 4.357716 23 H 7.516166 5.909790 5.814033 6.850581 4.836115 24 H 7.777640 6.086778 5.656962 7.015061 5.307935 25 C 5.797666 4.352127 4.064661 5.401116 3.729194 26 C 5.307190 4.204929 4.232518 5.288338 3.544289 27 C 5.375674 3.995940 3.381379 5.011839 3.833498 28 C 4.152260 3.526014 3.657224 4.619224 3.294806 29 H 6.006877 4.933737 5.115649 5.961142 4.045834 30 C 4.232669 3.263105 2.614498 4.288836 3.593232 31 H 6.114047 4.614667 3.831968 5.520497 4.486338 32 C 3.407498 2.885792 2.710590 3.970124 3.224988 33 H 4.095526 3.879467 4.258218 4.878307 3.651377 34 H 4.243419 3.452887 2.564980 4.316145 4.123318 11 12 13 14 15 11 H 0.000000 12 H 1.801640 0.000000 13 C 2.167730 2.163713 0.000000 14 H 2.383591 3.069066 1.121108 0.000000 15 H 3.069066 2.677027 1.123716 1.801652 0.000000 16 C 2.967489 2.610358 1.523039 2.170507 2.169208 17 H 2.964805 2.155472 2.180922 3.027015 2.814347 18 H 3.148771 3.321164 2.161915 2.298274 3.011707 19 C 4.408531 3.783641 2.546697 3.112036 2.555190 20 H 5.108899 4.653060 3.415716 3.770032 3.585100 21 H 4.699371 4.247063 2.587086 2.926641 2.255498 22 C 5.158194 4.008910 3.458349 4.300237 3.205059 23 H 5.509873 4.300936 4.115267 4.973200 4.090671 24 H 6.151264 5.039579 4.283947 5.016738 3.833395 25 C 4.705146 3.255777 3.224360 4.252924 2.776118 26 C 4.426268 2.704913 3.591671 4.708000 3.443394 27 C 4.923742 3.652228 3.295103 4.198591 2.430684 28 C 4.199025 2.431297 3.831922 4.922239 3.649642 29 H 4.739950 3.090835 4.121284 5.200813 4.197155 30 C 4.709622 3.445933 3.544423 4.425897 2.704092 31 H 5.538739 4.494768 3.652544 4.356492 2.657159 32 C 4.254036 2.777781 3.728404 4.704236 3.253922 33 H 4.356238 2.656387 4.484253 5.536876 4.491891 34 H 5.202834 4.199909 4.046658 4.740233 3.091065 16 17 18 19 20 16 C 0.000000 17 H 1.122730 0.000000 18 H 1.122229 1.801635 0.000000 19 C 1.521575 2.162985 2.160939 0.000000 20 H 2.164460 2.732739 2.282447 1.122164 0.000000 21 H 2.171914 3.046247 2.745790 1.121745 1.805899 22 C 2.566231 2.600333 3.427260 1.530292 2.154528 23 H 2.947736 2.640202 3.634629 2.174933 2.389057 24 H 3.504744 3.695866 4.282611 2.168654 2.547713 25 C 2.885454 2.710072 3.969788 2.465097 3.407431 26 C 3.261606 2.612675 4.287232 3.376233 4.231728 27 C 3.526626 3.657436 4.619837 3.102350 4.153030 28 C 3.994557 3.379687 5.010218 4.412748 5.374892 29 H 3.450677 2.562358 4.313708 3.611873 4.241837 30 C 4.205235 4.232426 5.288580 4.200993 5.307655 31 H 3.880899 4.259077 4.879870 3.142073 4.097050 32 C 4.351559 4.063794 5.400356 4.716331 5.797466 33 H 4.612688 3.829683 5.518106 5.223468 6.112781 34 H 4.934583 5.115991 5.961997 4.904725 6.007781 21 22 23 24 25 21 H 0.000000 22 C 2.168696 0.000000 23 H 3.082064 1.122859 0.000000 24 H 2.394285 1.122778 1.807821 0.000000 25 C 2.850100 1.472764 2.141913 2.146645 0.000000 26 C 3.992104 2.490894 2.607886 3.343165 1.403612 27 C 2.966940 2.488448 3.417525 2.752141 1.403579 28 C 4.857553 3.745044 3.989601 4.547382 2.423554 29 H 4.450096 2.711763 2.361768 3.619775 2.153289 30 C 4.050858 3.741692 4.559188 4.132530 2.423193 31 H 2.671808 2.704153 3.767795 2.589275 2.151181 32 C 4.843227 4.226701 4.784052 4.867912 2.799807 33 H 5.771187 4.599860 4.655510 5.466139 3.395280 34 H 4.536897 4.594019 5.503104 4.846109 3.393994 26 27 28 29 30 26 C 0.000000 27 C 2.422030 0.000000 28 C 1.393949 2.794319 0.000000 29 H 1.075972 3.398627 2.141479 0.000000 30 C 2.794647 1.393885 2.422021 3.870232 0.000000 31 H 3.397345 1.075885 3.869850 4.289252 2.142751 32 C 2.423180 2.423558 1.403492 3.393952 1.403683 33 H 2.142766 3.869846 1.075886 2.461402 3.397367 34 H 3.870233 2.141437 3.398596 4.945530 1.075969 31 32 33 34 31 H 0.000000 32 C 3.395330 0.000000 33 H 4.945104 2.151127 0.000000 34 H 2.461431 2.153344 4.289254 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1023569 0.6420256 0.4986741 Leave Link 202 at Fri May 8 17:15:01 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 32 factor= 0.723886 0.723886 ONIOM: Cut between C /H 22 and C 25 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:15:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 444.798606378 ECS= 5.717112876 EG= 0.598990334 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.114709589 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.1227388316 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:15:01 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 17:15:02 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 17:15:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_peticycl o_fc1_s1_gdv_1.chk B after Tr= -0.051939 0.483023 -0.009830 Rot= 0.994760 0.082403 -0.058176 -0.016662 Ang= 11.74 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:15:02 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.140987654123137E-01 DIIS: error= 1.17D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.140987654123137E-01 IErMin= 1 ErrMin= 1.17D-09 ErrMax= 1.17D-09 EMaxC= 1.00D-01 BMatC= 1.04D-16 BMatP= 1.04D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.40D-10 MaxDP=6.32D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=4.40D-10 MaxDP=6.32D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.140987654123E-01 A.U. after 2 cycles Convg = 0.4403D-09 -V/T = 0.9999 KE=-1.241986528878D+02 PE=-8.785582327747D+02 EE= 4.756200480655D+02 Leave Link 502 at Fri May 8 17:15:02 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 -- -1.48827 -1.36111 -1.34219 -1.19154 -1.16786 Alpha occ. eigenvalues -- -1.16005 -0.99452 -0.97490 -0.86547 -0.81618 Alpha occ. eigenvalues -- -0.81477 -0.78056 -0.74579 -0.62522 -0.60533 Alpha occ. eigenvalues -- -0.60424 -0.59564 -0.56152 -0.54716 -0.53515 Alpha occ. eigenvalues -- -0.52161 -0.52122 -0.51673 -0.51557 -0.47670 Alpha occ. eigenvalues -- -0.47057 -0.46389 -0.45014 -0.44407 -0.43931 Alpha occ. eigenvalues -- -0.42832 -0.41883 -0.41874 -0.41056 -0.40548 Alpha occ. eigenvalues -- -0.40093 -0.34852 -0.32972 Alpha virt. eigenvalues -- 0.01618 0.02331 0.10077 0.13024 0.14083 Alpha virt. eigenvalues -- 0.14132 0.14150 0.14480 0.14824 0.15374 Alpha virt. eigenvalues -- 0.15406 0.15995 0.16140 0.16205 0.16336 Alpha virt. eigenvalues -- 0.16559 0.16922 0.17057 0.17472 0.17644 Alpha virt. eigenvalues -- 0.17649 0.17864 0.17974 0.18286 0.18364 Alpha virt. eigenvalues -- 0.18715 0.18887 0.19328 0.19461 0.19603 Alpha virt. eigenvalues -- 0.19695 0.19786 0.20050 0.20217 0.20809 Alpha virt. eigenvalues -- 0.21318 0.21468 0.22906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.121420 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.915335 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.912822 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151197 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.919949 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.923859 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 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H 0.000000 0.000000 0.000000 0.000000 0.915426 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.927199 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.151205 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.923857 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.919945 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.121416 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.915334 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912819 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.071225 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.124163 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.124146 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.124140 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.871430 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124164 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 31 H 0.871308 0.000000 0.000000 0.000000 32 C 0.000000 4.071215 0.000000 0.000000 33 H 0.000000 0.000000 0.871311 0.000000 34 H 0.000000 0.000000 0.000000 0.871430 Mulliken atomic charges: 1 1 C -0.121420 2 H 0.084665 3 H 0.087178 4 C -0.151197 5 H 0.080051 6 H 0.076141 7 C -0.153683 8 H 0.084564 9 H 0.072789 10 C -0.156581 11 H 0.072148 12 H 0.087610 13 C -0.156630 14 H 0.072154 15 H 0.087648 16 C -0.153703 17 H 0.084574 18 H 0.072801 19 C -0.151205 20 H 0.076143 21 H 0.080055 22 C -0.121416 23 H 0.084666 24 H 0.087181 25 C -0.071225 26 C -0.124163 27 C -0.124146 28 C -0.124140 29 H 0.128570 30 C -0.124164 31 H 0.128692 32 C -0.071215 33 H 0.128689 34 H 0.128570 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050423 2 H 0.000000 3 H 0.000000 4 C 0.004994 5 H 0.000000 6 H 0.000000 7 C 0.003670 8 H 0.000000 9 H 0.000000 10 C 0.003177 11 H 0.000000 12 H 0.000000 13 C 0.003172 14 H 0.000000 15 H 0.000000 16 C 0.003672 17 H 0.000000 18 H 0.000000 19 C 0.004993 20 H 0.000000 21 H 0.000000 22 C 0.050431 23 H 0.000000 24 H 0.000000 25 C -0.071225 26 C 0.004407 27 C 0.004546 28 C 0.004549 29 H 0.000000 30 C 0.004406 31 H 0.000000 32 C -0.071215 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0151 Y= 0.5409 Z= -0.3028 Tot= 0.6201 N-N= 5.271227388316D+02 E-N=-8.785582327759D+02 KE=-1.241986528878D+02 Leave Link 601 at Fri May 8 17:15:02 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 17:15:03 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 17:15:03 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 17:15:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.93973477D-03 2.12825770D-01-1.19144063D-01 Cartesian Forces: Max 0.016249113 RMS 0.005660683 Leave Link 716 at Fri May 8 17:15:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:15:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2945956508 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:15:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.303D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:15:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:15:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_peticycl o_fc1_s1_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:15:06 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 17:15:08 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. Defining IBUGAM 2ND ORD PT ENERGY CV -0.014310 CU -0.019206 UV -0.015112 TOTAL -230.562692 ITN= 1 MaxIt= 64 E= -230.5140642603 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5691817659 DE=-5.51D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5821742671 DE=-1.30D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5859298768 DE=-3.76D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5882013192 DE=-2.27D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5887417200 DE=-5.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5889435597 DE=-2.02D-04 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5890026890 DE=-5.91D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5890241946 DE=-2.15D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5890307902 DE=-6.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5890319947 DE=-1.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5890323897 DE=-3.95D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5890325115 DE=-1.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5890325562 DE=-4.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5890325736 DE=-1.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5890325804 DE=-6.86D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7619315248 ( 1) 0.9338056 ( 17)-0.1448074 ( 3)-0.1380937 ( 31)-0.1282789 ( 36) 0.1023023 ( 64)-0.1015571 ( 13) 0.0707665 ( 6) 0.0707298 ( 7) 0.0690916 ( 22)-0.0666014 ( 20)-0.0665235 ( 11)-0.0585086 ( 14)-0.0570367 ( 47)-0.0507429 ( 52)-0.0505914 ( 60)-0.0412395 ( 29)-0.0401595 ( 101)-0.0399097 ( 67) 0.0366412 ( 69)-0.0356279 ( 40)-0.0345654 ( 42)-0.0318419 ( 78) 0.0287735 ( 105) 0.0255062 ( 142)-0.0244279 ( 58) 0.0153127 ( 59) 0.0148177 ( 57) 0.0147477 ( 53) 0.0131558 ( 135) 0.0126076 ( 123)-0.0124910 ( 125)-0.0123298 ( 50)-0.0122938 ( 171) 0.0122789 ( 91) 0.0112376 ( 51)-0.0109275 ( 163) 0.0103935 ( 145) 0.0100019 ( 84) 0.0099929 ( 116)-0.0096884 ( 98) 0.0095528 ( 133) 0.0089443 ( 110) 0.0084004 ( 160)-0.0077444 ( 146) 0.0076773 ( 55) 0.0076655 ( 149)-0.0074499 ( 151)-0.0073703 ( 168) 0.0073140 ( 166) 0.0072920 ( ( 2) EIGENVALUE -230.5890325832 ( 4) 0.5587978 ( 5) 0.5574031 ( 2) 0.2786589 ( 9)-0.2762392 ( 21) 0.2285572 ( 24) 0.1877131 ( 19)-0.1614233 ( 45) 0.1553628 ( 25)-0.1322533 ( 49) 0.1276908 ( 38) 0.0843320 ( 61) 0.0753354 ( 99)-0.0731012 ( 76) 0.0646441 ( 112)-0.0627283 ( 33)-0.0625501 ( 15) 0.0618093 ( 81)-0.0369742 ( 79)-0.0368053 ( 95)-0.0336795 ( 150) 0.0322654 ( 154) 0.0319814 ( 90)-0.0318925 ( 96)-0.0314276 ( 74) 0.0291735 ( 75) 0.0277804 ( 108)-0.0262501 ( 106)-0.0233803 ( 118) 0.0232112 ( 54) 0.0230268 ( 124) 0.0228786 ( 87)-0.0228361 ( 94)-0.0227069 ( 148)-0.0227004 ( 127) 0.0225129 ( 156)-0.0223231 ( 92)-0.0200566 ( 88)-0.0197823 ( 134)-0.0150613 ( 109)-0.0143834 ( 114)-0.0123790 ( 137)-0.0118819 ( 139)-0.0118375 ( 85)-0.0117701 ( 37)-0.0115947 ( 32)-0.0112605 ( 159)-0.0106219 ( 136) 0.0105194 ( 172)-0.0089534 ( 173)-0.0089276 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185440D+01 2 -0.101022D-05 0.144278D+01 3 0.785351D-06 -0.878770D-07 0.143805D+01 4 0.362500D-06 0.324566D-05 -0.137122D-05 0.577541D+00 5 0.123778D-06 -0.827274D-06 -0.143155D-05 0.137027D-06 0.568012D+00 6 0.229393D-08 0.100273D-07 0.417563D-06 -0.100190D-05 -0.476304D-05 6 6 0.119217D+00 MCSCF converged. Leave Link 510 at Fri May 8 17:15:38 2009, MaxMem= 157286400 cpu: 29.7 (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 0.478217 0.000014 0.000205 0.002548 0.002541 -0.031949 2 H 0.000014 0.478214 0.388081 -0.031728 -0.031941 0.002542 3 C 0.000205 0.388081 5.108181 0.439291 0.439022 -0.056411 4 C 0.002548 -0.031728 0.439291 5.111357 -0.058222 0.439165 5 C 0.002541 -0.031941 0.439022 -0.058222 5.111923 -0.008387 6 C -0.031949 0.002542 -0.056411 0.439165 -0.008387 5.111921 7 H -0.000112 -0.001695 -0.031871 0.388831 0.002815 -0.032612 8 C -0.031719 0.002548 -0.056199 -0.008634 0.439110 -0.058222 9 H -0.000110 -0.001721 -0.032105 0.002841 0.389022 0.000052 10 C 0.388078 0.000205 -0.012008 -0.056196 -0.056413 0.438963 11 H -0.001723 -0.000110 0.002818 -0.032528 0.000052 0.389022 12 H -0.001694 -0.000112 0.002842 0.000054 -0.032616 0.002815 7 8 9 10 11 12 1 H -0.000112 -0.031719 -0.000110 0.388078 -0.001723 -0.001694 2 H -0.001695 0.002548 -0.001721 0.000205 -0.000110 -0.000112 3 C -0.031871 -0.056199 -0.032105 -0.012008 0.002818 0.002842 4 C 0.388831 -0.008634 0.002841 -0.056196 -0.032528 0.000054 5 C 0.002815 0.439110 0.389022 -0.056413 0.000052 -0.032616 6 C -0.032612 -0.058222 0.000052 0.438963 0.389022 0.002815 7 H 0.478785 0.000054 -0.000100 0.002842 -0.001991 0.000009 8 C 0.000054 5.111343 -0.032529 0.439356 0.002842 0.388831 9 H -0.000100 -0.032529 0.479032 0.002818 0.000009 -0.001990 10 C 0.002842 0.439356 0.002818 5.108175 -0.032108 -0.031866 11 H -0.001991 0.002842 0.000009 -0.032108 0.479044 -0.000100 12 H 0.000009 0.388831 -0.001990 -0.031866 -0.000100 0.478774 Mulliken atomic charges: 1 1 H 0.195703 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.195705 23 H 0.000000 24 H 0.000000 25 C -0.191847 26 C -0.196779 27 C -0.196907 28 C -0.196899 29 H 0.195045 30 C -0.196781 31 H 0.194780 32 C -0.191845 33 H 0.194772 34 H 0.195053 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.003858 26 C -0.001734 27 C -0.002127 28 C -0.002127 29 H 0.000000 30 C -0.001728 31 H 0.000000 32 C 0.003858 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 525.2061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0123 Y= 0.4457 Z= -0.2495 Tot= 0.5110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6958 YY= -37.6167 ZZ= -34.1761 XY= 0.1739 XZ= 0.0772 YZ= 3.0503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1337 YY= -2.7871 ZZ= 0.6534 XY= 0.1739 XZ= 0.0772 YZ= 3.0503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4962 YYY= 47.5481 ZZZ= -53.3257 XYY= 1.9568 XXY= 16.3029 XXZ= -18.2331 XZZ= 3.7024 YZZ= 17.4742 YYZ= -21.3168 XYZ= -0.7965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.9459 YYYY= -147.7931 ZZZZ= -282.3747 XXXY= -5.1986 XXXZ= 6.1770 YYYX= -6.0694 YYYZ= -29.5138 ZZZX= 6.3682 ZZZY= -17.3758 XXYY= -75.4606 XXZZ= -93.9254 YYZZ= -69.5293 XXYZ= -3.8542 YYXZ= 2.3108 ZZXY= -2.8423 N-N= 2.032945956508D+02 E-N=-9.440539965869D+02 KE= 2.309551856760D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 8 17:15:38 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 17:15:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433862 TIMES. Leave Link 702 at Fri May 8 17:15:41 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 877470 KCalc= 0 KAssym= 607389 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:15:49 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.84805154D-03 1.75362286D-01-9.81721590D-02 Cartesian Forces: Max 0.033413451 RMS 0.008140591 Leave Link 716 at Fri May 8 17:15:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:15:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.975607934 ECS= 2.332404798 EG= 0.203224253 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.511236985 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.7956588198 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 17:15:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:15:51 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 17:15:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_peticycl o_fc1_s1_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:15:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.156644895209467 DIIS: error= 2.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.156644895209467 IErMin= 1 ErrMin= 2.19D-02 ErrMax= 2.19D-02 EMaxC= 1.00D-01 BMatC= 2.17D-02 BMatP= 2.17D-02 IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=9.96D-03 MaxDP=4.95D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.701571962519125E-01 Delta-E= -0.086487698958 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.701571962519125E-01 IErMin= 2 ErrMin= 1.01D-02 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 3.97D-03 BMatP= 2.17D-02 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: -0.640D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.575D+00 0.158D+01 RMSDP=7.36D-03 MaxDP=3.85D-02 DE=-8.65D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.474070289153872E-01 Delta-E= -0.022750167337 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.474070289153872E-01 IErMin= 3 ErrMin= 1.98D-03 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 3.97D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: 0.253D+00-0.808D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.248D+00-0.792D+00 0.154D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=9.32D-03 DE=-2.28D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.463370816272857E-01 Delta-E= -0.001069947288 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.463370816272857E-01 IErMin= 4 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: -0.982D-01 0.325D+00-0.739D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.980D-01 0.324D+00-0.737D+00 0.151D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=1.31D-03 DE=-1.07D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.463127147369988E-01 Delta-E= -0.000024366890 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.463127147369988E-01 IErMin= 5 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 9.00D-08 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.476D-01 0.117D+00-0.345D+00 0.126D+01 Coeff: 0.143D-01-0.476D-01 0.117D+00-0.345D+00 0.126D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=1.39D-04 DE=-2.44D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.463122505756957E-01 Delta-E= -0.000000464161 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.463122505756957E-01 IErMin= 6 ErrMin= 5.91D-06 ErrMax= 5.91D-06 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 9.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.641D-02-0.180D-01 0.765D-01-0.428D+00 0.137D+01 Coeff: -0.189D-02 0.641D-02-0.180D-01 0.765D-01-0.428D+00 0.137D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=7.68D-06 MaxDP=3.35D-05 DE=-4.64D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.463122262331979E-01 Delta-E= -0.000000024342 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.463122262331979E-01 IErMin= 7 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 3.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-04-0.175D-03 0.145D-02-0.149D-01 0.118D+00-0.567D+00 Coeff-Com: 0.146D+01 Coeff: 0.393D-04-0.175D-03 0.145D-02-0.149D-01 0.118D+00-0.567D+00 Coeff: 0.146D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=1.75D-05 DE=-2.43D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.463122235804860E-01 Delta-E= -0.000000002653 Rises=F Damp=F DIIS: error= 9.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.463122235804860E-01 IErMin= 8 ErrMin= 9.09D-07 ErrMax= 9.09D-07 EMaxC= 1.00D-01 BMatC= 4.23D-11 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-04-0.228D-03 0.158D-03 0.372D-02-0.382D-01 0.225D+00 Coeff-Com: -0.820D+00 0.163D+01 Coeff: 0.729D-04-0.228D-03 0.158D-03 0.372D-02-0.382D-01 0.225D+00 Coeff: -0.820D+00 0.163D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=9.52D-06 DE=-2.65D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.463122230130324E-01 Delta-E= -0.000000000567 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.463122230130324E-01 IErMin= 9 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D-01 BMatC= 9.31D-12 BMatP= 4.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-04 0.135D-03-0.262D-03 0.557D-05 0.422D-02-0.445D-01 Coeff-Com: 0.278D+00-0.114D+01 0.190D+01 Coeff: -0.412D-04 0.135D-03-0.262D-03 0.557D-05 0.422D-02-0.445D-01 Coeff: 0.278D+00-0.114D+01 0.190D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=6.76D-06 DE=-5.67D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.463122228566277E-01 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.463122228566277E-01 IErMin=10 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 8.34D-13 BMatP= 9.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.365D-04 0.965D-04-0.423D-03 0.260D-02-0.959D-02 Coeff-Com: 0.243D-02 0.198D+00-0.718D+00 0.152D+01 Coeff: 0.113D-04-0.365D-04 0.965D-04-0.423D-03 0.260D-02-0.959D-02 Coeff: 0.243D-02 0.198D+00-0.718D+00 0.152D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=2.09D-06 DE=-1.56D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.463122228449322E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.463122228449322E-01 IErMin=11 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 8.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-05 0.393D-05-0.162D-04 0.145D-03-0.116D-02 0.541D-02 Coeff-Com: -0.112D-01-0.319D-01 0.195D+00-0.596D+00 0.144D+01 Coeff: -0.131D-05 0.393D-05-0.162D-04 0.145D-03-0.116D-02 0.541D-02 Coeff: -0.112D-01-0.319D-01 0.195D+00-0.596D+00 0.144D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=2.61D-07 DE=-1.17D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.463122228444774E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.62D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.463122228444774E-01 IErMin=12 ErrMin= 7.62D-09 ErrMax= 7.62D-09 EMaxC= 1.00D-01 BMatC= 3.75D-15 BMatP= 4.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-07 0.273D-06 0.250D-05-0.516D-04 0.459D-03-0.218D-02 Coeff-Com: 0.468D-02 0.110D-01-0.733D-01 0.237D+00-0.751D+00 0.157D+01 Coeff: -0.311D-07 0.273D-06 0.250D-05-0.516D-04 0.459D-03-0.218D-02 Coeff: 0.468D-02 0.110D-01-0.733D-01 0.237D+00-0.751D+00 0.157D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=8.58D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.463122228445911E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.99D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.463122228444774E-01 IErMin=13 ErrMin= 1.99D-09 ErrMax= 1.99D-09 EMaxC= 1.00D-01 BMatC= 2.62D-16 BMatP= 3.75D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-06-0.443D-06-0.333D-06 0.210D-04-0.199D-03 0.950D-03 Coeff-Com: -0.195D-02-0.531D-02 0.337D-01-0.110D+00 0.356D+00-0.908D+00 Coeff-Com: 0.163D+01 Coeff: 0.109D-06-0.443D-06-0.333D-06 0.210D-04-0.199D-03 0.950D-03 Coeff: -0.195D-02-0.531D-02 0.337D-01-0.110D+00 0.356D+00-0.908D+00 Coeff: 0.163D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=3.03D-08 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=3.60D-09 MaxDP=3.03D-08 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.463122228446E-01 A.U. after 14 cycles Convg = 0.3599D-08 -V/T = 1.0009 KE=-4.958832661897D+01 PE=-1.690922489938D+02 EE= 9.893122901584D+01 Leave Link 502 at Fri May 8 17:15:51 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 -- -1.43915 -1.15818 -1.15503 -0.85442 -0.84949 Alpha occ. eigenvalues -- -0.65965 -0.60291 -0.56553 -0.52368 -0.52345 Alpha occ. eigenvalues -- -0.49486 -0.43848 -0.43745 -0.35589 -0.35088 Alpha virt. eigenvalues -- 0.01567 0.01927 0.10218 0.15038 0.15156 Alpha virt. eigenvalues -- 0.15664 0.16097 0.16995 0.17018 0.18979 Alpha virt. eigenvalues -- 0.18997 0.20563 0.20680 0.20848 0.22483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869028 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869028 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128999 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129234 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129238 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 0.871233 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.128993 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871338 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.130167 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871342 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871231 Mulliken atomic charges: 1 1 H 0.130972 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.130972 23 H 0.000000 24 H 0.000000 25 C -0.130170 26 C -0.128999 27 C -0.129234 28 C -0.129238 29 H 0.128767 30 C -0.128993 31 H 0.128662 32 C -0.130167 33 H 0.128658 34 H 0.128769 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000802 26 C -0.000232 27 C -0.000572 28 C -0.000579 29 H 0.000000 30 C -0.000224 31 H 0.000000 32 C 0.000805 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0131 Y= 0.4727 Z= -0.2647 Tot= 0.5419 N-N= 1.197956588198D+02 E-N=-1.690922489848D+02 KE=-4.958832661897D+01 Leave Link 601 at Fri May 8 17:15:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:15:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:15:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:15:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.15389948D-03 1.85971226D-01-1.04123174D-01 Cartesian Forces: Max 0.031964114 RMS 0.008113647 Leave Link 716 at Fri May 8 17:15:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.046312222845 ONIOM: gridpoint 2 method: high system: model energy: -230.589032583178 ONIOM: gridpoint 3 method: low system: real energy: -0.014098765412 ONIOM: extrapolated energy = -230.649443571435 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-5.63388683D-03 2.02216830D-01-1.13193048D-01 ONIOM: Dipole moment (Debye): X= -0.0143 Y= 0.5140 Z= -0.2877 Tot= 0.5892 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:15:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.63388683D-03 2.02216830D-01-1.13193048D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001698230 0.003197799 -0.002599964 2 1 0.000009417 -0.000001714 -0.000006441 3 1 0.000003347 -0.000002462 -0.000000756 4 6 0.000004259 0.000016029 -0.000021370 5 1 0.000008251 0.000006502 0.000003064 6 1 0.000002673 -0.000001637 -0.000000135 7 6 -0.000000950 0.000016302 -0.000005205 8 1 0.000010408 -0.000004517 -0.000004476 9 1 0.000005419 -0.000019838 -0.000006583 10 6 -0.000009870 0.000004926 -0.000002825 11 1 -0.000008033 -0.000002442 0.000013273 12 1 -0.000007866 -0.000002670 0.000004267 13 6 -0.000021120 0.000026269 0.000004348 14 1 0.000000851 -0.000005725 -0.000001098 15 1 -0.000003327 0.000003347 0.000010272 16 6 -0.000015435 -0.000000538 -0.000004102 17 1 0.000003382 0.000006270 -0.000005739 18 1 0.000000806 0.000006114 -0.000010214 19 6 0.000012975 -0.000014921 0.000020045 20 1 0.000014981 -0.000005589 -0.000003256 21 1 0.000002458 -0.000009317 -0.000000136 22 6 -0.001877793 0.003838848 -0.001335351 23 1 -0.000000773 0.000003159 0.000005920 24 1 -0.000008752 0.000005007 -0.000010145 25 6 0.033937668 -0.002032996 -0.014211964 26 6 0.006683301 -0.020698461 -0.030810710 27 6 0.030410850 0.007732170 0.021147279 28 6 -0.030101801 -0.015334497 -0.017040988 29 1 0.000084072 0.000037766 0.001040973 30 6 -0.006681900 0.015170911 0.033881098 31 1 -0.000592093 -0.000749539 -0.000406132 32 6 -0.034110762 0.009702647 0.010093373 33 1 0.000610007 -0.000014483 0.000836793 34 1 -0.000062880 -0.000872719 -0.000573113 ------------------------------------------------------------------- Cartesian Forces: Max 0.034110762 RMS 0.009112745 Leave Link 716 at Fri May 8 17:15:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035931633 RMS 0.006247886 Search for a local minimum. Step number 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62479D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00449 0.00493 0.00563 0.00703 0.01003 Eigenvalues --- 0.01085 0.01752 0.01873 0.01973 0.02003 Eigenvalues --- 0.02105 0.02106 0.02122 0.02129 0.02219 Eigenvalues --- 0.02896 0.03468 0.03546 0.03563 0.03726 Eigenvalues --- 0.04335 0.04661 0.04751 0.04808 0.04886 Eigenvalues --- 0.04904 0.05116 0.05132 0.05911 0.06484 Eigenvalues --- 0.06775 0.07968 0.08442 0.08443 0.08523 Eigenvalues --- 0.08525 0.08555 0.08633 0.08637 0.09137 Eigenvalues --- 0.09208 0.10169 0.12287 0.12322 0.12347 Eigenvalues --- 0.12568 0.12571 0.13297 0.15855 0.15867 Eigenvalues --- 0.15922 0.15933 0.16003 0.19975 0.21929 Eigenvalues --- 0.21934 0.21952 0.22596 0.23229 0.23685 Eigenvalues --- 0.23807 0.28594 0.29184 0.29312 0.29758 Eigenvalues --- 0.30064 0.30155 0.30306 0.31189 0.31190 Eigenvalues --- 0.31276 0.31276 0.31284 0.31285 0.31289 Eigenvalues --- 0.31289 0.31333 0.31339 0.31342 0.31345 Eigenvalues --- 0.31387 0.31387 0.31451 0.31452 0.34422 Eigenvalues --- 0.35378 0.36485 0.36486 0.36496 0.36496 Eigenvalues --- 0.40994 0.41087 0.44265 0.44746 0.45670 Eigenvalues --- 0.462411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.79186038D-02 EMin= 4.49354153D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03274674 RMS(Int)= 0.00033751 Iteration 2 RMS(Cart)= 0.00046438 RMS(Int)= 0.00008412 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12190 -0.00001 0.00000 -0.00002 -0.00002 2.12188 R2 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 R3 2.89173 -0.00006 0.00000 0.00029 0.00030 2.89203 R4 2.78316 -0.00262 0.00000 0.00116 0.00134 2.78450 R5 2.11979 -0.00001 0.00000 -0.00002 -0.00002 2.11977 R6 2.12064 0.00000 0.00000 -0.00001 -0.00001 2.12063 R7 2.87546 0.00128 0.00000 -0.00235 -0.00246 2.87299 R8 2.12164 0.00000 0.00000 0.00001 0.00001 2.12164 R9 2.12081 -0.00002 0.00000 -0.00006 -0.00006 2.12075 R10 2.87821 0.00178 0.00000 -0.00296 -0.00314 2.87507 R11 2.11860 -0.00001 0.00000 -0.00003 -0.00003 2.11857 R12 2.12354 0.00000 0.00000 0.00001 0.00001 2.12354 R13 2.87244 0.00164 0.00000 -0.00290 -0.00305 2.86939 R14 2.11859 -0.00001 0.00000 -0.00002 -0.00002 2.11857 R15 2.12352 0.00001 0.00000 0.00002 0.00002 2.12354 R16 2.87813 0.00184 0.00000 -0.00278 -0.00295 2.87517 R17 2.12165 0.00000 0.00000 -0.00001 -0.00001 2.12164 R18 2.12071 0.00001 0.00000 0.00003 0.00003 2.12074 R19 2.87536 0.00134 0.00000 -0.00217 -0.00229 2.87307 R20 2.12058 0.00001 0.00000 0.00004 0.00004 2.12062 R21 2.11979 0.00000 0.00000 -0.00001 -0.00001 2.11978 R22 2.89183 -0.00009 0.00000 0.00021 0.00021 2.89205 R23 2.12190 -0.00001 0.00000 -0.00002 -0.00002 2.12188 R24 2.12174 -0.00001 0.00000 -0.00004 -0.00004 2.12170 R25 2.78312 -0.00260 0.00000 0.00122 0.00140 2.78452 R26 2.65244 0.03531 0.00000 0.07704 0.07707 2.72952 R27 2.65238 0.03509 0.00000 0.07675 0.07681 2.72919 R28 2.63418 0.03584 0.00000 0.07732 0.07741 2.71160 R29 2.03329 -0.00092 0.00000 -0.00241 -0.00241 2.03088 R30 2.63406 0.03593 0.00000 0.07748 0.07758 2.71164 R31 2.03313 -0.00093 0.00000 -0.00244 -0.00244 2.03069 R32 2.65222 0.03518 0.00000 0.07692 0.07698 2.72920 R33 2.03313 -0.00093 0.00000 -0.00244 -0.00244 2.03069 R34 2.65258 0.03522 0.00000 0.07686 0.07690 2.72947 R35 2.03329 -0.00092 0.00000 -0.00241 -0.00241 2.03088 A1 1.87140 -0.00016 0.00000 -0.00184 -0.00184 1.86956 A2 1.90519 0.00036 0.00000 -0.00324 -0.00336 1.90183 A3 1.92854 0.00019 0.00000 -0.00205 -0.00213 1.92642 A4 1.89678 0.00035 0.00000 -0.00540 -0.00543 1.89135 A5 1.93512 0.00054 0.00000 -0.00678 -0.00687 1.92826 A6 1.92560 -0.00124 0.00000 0.01862 0.01885 1.94445 A7 1.89785 -0.00011 0.00000 0.00133 0.00130 1.89915 A8 1.87870 -0.00105 0.00000 -0.00452 -0.00444 1.87426 A9 1.99777 0.00191 0.00000 0.00651 0.00639 2.00416 A10 1.87064 0.00029 0.00000 -0.00061 -0.00062 1.87002 A11 1.91257 -0.00076 0.00000 0.00149 0.00153 1.91410 A12 1.90201 -0.00037 0.00000 -0.00472 -0.00471 1.89730 A13 1.89936 -0.00041 0.00000 0.00164 0.00167 1.90103 A14 1.89716 -0.00126 0.00000 -0.00125 -0.00118 1.89599 A15 1.98182 0.00275 0.00000 -0.00074 -0.00092 1.98090 A16 1.86288 0.00042 0.00000 0.00012 0.00009 1.86297 A17 1.92197 -0.00038 0.00000 0.00229 0.00231 1.92428 A18 1.89679 -0.00127 0.00000 -0.00206 -0.00198 1.89481 A19 1.90951 -0.00138 0.00000 -0.00035 -0.00024 1.90926 A20 1.90518 0.00010 0.00000 0.00145 0.00146 1.90663 A21 1.97230 0.00213 0.00000 -0.00254 -0.00273 1.96957 A22 1.86318 0.00032 0.00000 0.00025 0.00022 1.86340 A23 1.90926 -0.00107 0.00000 -0.00018 -0.00009 1.90916 A24 1.90123 -0.00019 0.00000 0.00153 0.00156 1.90279 A25 1.90936 -0.00108 0.00000 -0.00024 -0.00016 1.90920 A26 1.90130 -0.00021 0.00000 0.00139 0.00142 1.90272 A27 1.97222 0.00215 0.00000 -0.00240 -0.00259 1.96964 A28 1.86322 0.00032 0.00000 0.00021 0.00018 1.86340 A29 1.90947 -0.00138 0.00000 -0.00033 -0.00022 1.90925 A30 1.90509 0.00011 0.00000 0.00153 0.00153 1.90662 A31 1.92191 -0.00037 0.00000 0.00233 0.00235 1.92426 A32 1.89682 -0.00127 0.00000 -0.00206 -0.00198 1.89484 A33 1.98158 0.00278 0.00000 -0.00060 -0.00078 1.98080 A34 1.86303 0.00042 0.00000 0.00000 -0.00003 1.86300 A35 1.89945 -0.00042 0.00000 0.00155 0.00157 1.90102 A36 1.89722 -0.00127 0.00000 -0.00124 -0.00116 1.89605 A37 1.90199 -0.00036 0.00000 -0.00466 -0.00465 1.89734 A38 1.91244 -0.00075 0.00000 0.00158 0.00163 1.91407 A39 1.99778 0.00191 0.00000 0.00651 0.00639 2.00417 A40 1.87068 0.00028 0.00000 -0.00063 -0.00065 1.87003 A41 1.87873 -0.00105 0.00000 -0.00456 -0.00449 1.87424 A42 1.89791 -0.00012 0.00000 0.00125 0.00122 1.89914 A43 1.90514 0.00037 0.00000 -0.00323 -0.00334 1.90180 A44 1.89683 0.00035 0.00000 -0.00547 -0.00550 1.89133 A45 1.92559 -0.00125 0.00000 0.01864 0.01886 1.94445 A46 1.87147 -0.00017 0.00000 -0.00188 -0.00188 1.86959 A47 1.92848 0.00020 0.00000 -0.00201 -0.00208 1.92640 A48 1.93512 0.00054 0.00000 -0.00675 -0.00684 1.92829 A49 2.09389 -0.00143 0.00000 0.00021 0.00040 2.09429 A50 2.09053 -0.00106 0.00000 0.00038 0.00053 2.09106 A51 2.08154 0.00227 0.00000 -0.00059 -0.00092 2.08063 A52 2.09553 -0.00119 0.00000 -0.00220 -0.00239 2.09313 A53 2.09385 0.00046 0.00000 -0.00035 -0.00033 2.09352 A54 2.08873 0.00054 0.00000 0.00089 0.00093 2.08966 A55 2.09513 -0.00144 0.00000 -0.00283 -0.00303 2.09210 A56 2.09055 0.00060 0.00000 -0.00031 -0.00032 2.09022 A57 2.09104 0.00061 0.00000 0.00075 0.00075 2.09179 A58 2.09514 -0.00144 0.00000 -0.00284 -0.00303 2.09211 A59 2.09097 0.00062 0.00000 0.00077 0.00077 2.09174 A60 2.09059 0.00059 0.00000 -0.00033 -0.00035 2.09024 A61 2.09552 -0.00119 0.00000 -0.00220 -0.00239 2.09313 A62 2.08876 0.00054 0.00000 0.00091 0.00094 2.08971 A63 2.09384 0.00046 0.00000 -0.00036 -0.00033 2.09350 A64 2.09047 -0.00106 0.00000 0.00041 0.00056 2.09103 A65 2.09395 -0.00143 0.00000 0.00018 0.00037 2.09432 A66 2.08155 0.00227 0.00000 -0.00059 -0.00091 2.08064 D1 -2.82587 0.00014 0.00000 0.00123 0.00123 -2.82464 D2 -0.80484 -0.00014 0.00000 -0.00119 -0.00118 -0.80602 D3 1.31231 -0.00012 0.00000 -0.00627 -0.00628 1.30603 D4 -0.79017 0.00035 0.00000 -0.00577 -0.00580 -0.79597 D5 1.23086 0.00007 0.00000 -0.00819 -0.00820 1.22265 D6 -2.93518 0.00008 0.00000 -0.01327 -0.01331 -2.94848 D7 1.33493 0.00046 0.00000 -0.00596 -0.00601 1.32892 D8 -2.92723 0.00018 0.00000 -0.00838 -0.00842 -2.93565 D9 -0.81008 0.00019 0.00000 -0.01346 -0.01352 -0.82360 D10 2.96069 0.00069 0.00000 -0.00444 -0.00449 2.95620 D11 -0.38060 -0.00032 0.00000 -0.00446 -0.00450 -0.38510 D12 0.88824 0.00043 0.00000 0.00347 0.00345 0.89169 D13 -2.45305 -0.00059 0.00000 0.00344 0.00345 -2.44961 D14 -1.21401 0.00046 0.00000 0.00237 0.00237 -1.21164 D15 1.72788 -0.00056 0.00000 0.00235 0.00236 1.73025 D16 -0.46453 0.00020 0.00000 0.00846 0.00846 -0.45607 D17 -2.48710 0.00061 0.00000 0.00812 0.00808 -2.47902 D18 1.68272 0.00132 0.00000 0.01212 0.01204 1.69476 D19 -2.60156 -0.00043 0.00000 0.00096 0.00097 -2.60059 D20 1.65905 -0.00002 0.00000 0.00061 0.00060 1.65966 D21 -0.45431 0.00068 0.00000 0.00462 0.00456 -0.44975 D22 1.63975 -0.00013 0.00000 0.00355 0.00356 1.64330 D23 -0.38282 0.00027 0.00000 0.00321 0.00318 -0.37964 D24 -2.49619 0.00098 0.00000 0.00721 0.00714 -2.48905 D25 1.69303 -0.00079 0.00000 -0.00292 -0.00286 1.69016 D26 -0.33996 -0.00046 0.00000 -0.00384 -0.00382 -0.34378 D27 -2.45838 -0.00171 0.00000 -0.00513 -0.00501 -2.46339 D28 -2.45538 0.00035 0.00000 0.00041 0.00039 -2.45499 D29 1.79482 0.00068 0.00000 -0.00052 -0.00057 1.79425 D30 -0.32360 -0.00057 0.00000 -0.00181 -0.00177 -0.32536 D31 -0.42055 -0.00009 0.00000 0.00064 0.00064 -0.41990 D32 -2.45353 0.00024 0.00000 -0.00029 -0.00031 -2.45384 D33 1.71123 -0.00101 0.00000 -0.00158 -0.00151 1.70973 D34 -1.41339 0.00119 0.00000 0.00195 0.00186 -1.41153 D35 0.61737 0.00086 0.00000 0.00285 0.00278 0.62015 D36 2.73790 0.00228 0.00000 0.00418 0.00402 2.74192 D37 0.71853 0.00009 0.00000 -0.00036 -0.00038 0.71815 D38 2.74929 -0.00024 0.00000 0.00053 0.00055 2.74984 D39 -1.41336 0.00118 0.00000 0.00187 0.00178 -1.41158 D40 2.74915 -0.00023 0.00000 0.00070 0.00071 2.74986 D41 -1.50328 -0.00056 0.00000 0.00159 0.00164 -1.50164 D42 0.61726 0.00086 0.00000 0.00293 0.00287 0.62013 D43 -0.32525 -0.00057 0.00000 -0.00163 -0.00159 -0.32684 D44 1.70975 -0.00101 0.00000 -0.00152 -0.00145 1.70830 D45 -2.45993 -0.00171 0.00000 -0.00496 -0.00485 -2.46478 D46 -2.45707 0.00035 0.00000 0.00055 0.00053 -2.45654 D47 -0.42208 -0.00009 0.00000 0.00067 0.00067 -0.42141 D48 1.69143 -0.00079 0.00000 -0.00278 -0.00272 1.68870 D49 1.79315 0.00068 0.00000 -0.00038 -0.00043 1.79272 D50 -2.45504 0.00024 0.00000 -0.00026 -0.00029 -2.45533 D51 -0.34154 -0.00046 0.00000 -0.00371 -0.00368 -0.34522 D52 -2.49645 0.00097 0.00000 0.00718 0.00711 -2.48934 D53 -0.45460 0.00069 0.00000 0.00464 0.00458 -0.45002 D54 1.68242 0.00131 0.00000 0.01211 0.01203 1.69445 D55 1.63966 -0.00015 0.00000 0.00344 0.00344 1.64310 D56 -2.60167 -0.00043 0.00000 0.00090 0.00091 -2.60076 D57 -0.46465 0.00019 0.00000 0.00837 0.00836 -0.45629 D58 -0.38317 0.00027 0.00000 0.00328 0.00325 -0.37992 D59 1.65868 -0.00001 0.00000 0.00073 0.00073 1.65940 D60 -2.48749 0.00061 0.00000 0.00821 0.00818 -2.47931 D61 1.31291 -0.00012 0.00000 -0.00619 -0.00620 1.30671 D62 -2.93448 0.00008 0.00000 -0.01327 -0.01331 -2.94779 D63 -0.80935 0.00019 0.00000 -0.01346 -0.01352 -0.82288 D64 -0.80425 -0.00014 0.00000 -0.00115 -0.00114 -0.80539 D65 1.23154 0.00006 0.00000 -0.00823 -0.00824 1.22330 D66 -2.92652 0.00017 0.00000 -0.00842 -0.00846 -2.93498 D67 -2.82538 0.00015 0.00000 0.00137 0.00137 -2.82401 D68 -0.78959 0.00035 0.00000 -0.00571 -0.00574 -0.79532 D69 1.33554 0.00046 0.00000 -0.00590 -0.00595 1.32959 D70 1.72651 -0.00055 0.00000 0.00239 0.00241 1.72892 D71 -1.21538 0.00046 0.00000 0.00248 0.00247 -1.21291 D72 -0.38186 -0.00032 0.00000 -0.00448 -0.00451 -0.38638 D73 2.95943 0.00069 0.00000 -0.00440 -0.00445 2.95498 D74 -2.45437 -0.00059 0.00000 0.00343 0.00343 -2.45094 D75 0.88692 0.00043 0.00000 0.00351 0.00350 0.89042 D76 -2.78973 0.00402 0.00000 0.03851 0.03837 -2.75136 D77 0.24340 0.00208 0.00000 0.02089 0.02082 0.26422 D78 0.15319 0.00263 0.00000 0.03854 0.03847 0.19166 D79 -3.09686 0.00069 0.00000 0.02092 0.02092 -3.07594 D80 2.77986 -0.00420 0.00000 -0.04229 -0.04214 2.73772 D81 -0.23953 -0.00207 0.00000 -0.01988 -0.01981 -0.25934 D82 -0.16345 -0.00276 0.00000 -0.04230 -0.04223 -0.20567 D83 3.10035 -0.00064 0.00000 -0.01989 -0.01990 3.08045 D84 0.01025 0.00014 0.00000 0.00375 0.00374 0.01399 D85 3.02941 -0.00199 0.00000 -0.01876 -0.01871 3.01070 D86 -3.02320 0.00207 0.00000 0.02139 0.02133 -3.00187 D87 -0.00404 -0.00005 0.00000 -0.00112 -0.00112 -0.00516 D88 0.01025 0.00014 0.00000 0.00380 0.00379 0.01404 D89 -3.02336 0.00207 0.00000 0.02135 0.02128 -3.00208 D90 3.02961 -0.00198 0.00000 -0.01870 -0.01864 3.01097 D91 -0.00400 -0.00005 0.00000 -0.00115 -0.00114 -0.00515 D92 2.77987 -0.00419 0.00000 -0.04219 -0.04204 2.73783 D93 -0.16344 -0.00276 0.00000 -0.04226 -0.04218 -0.20562 D94 -0.23932 -0.00207 0.00000 -0.01976 -0.01969 -0.25901 D95 3.10056 -0.00064 0.00000 -0.01983 -0.01983 3.08072 D96 -2.78972 0.00402 0.00000 0.03840 0.03826 -2.75146 D97 0.15319 0.00263 0.00000 0.03849 0.03842 0.19161 D98 0.24358 0.00208 0.00000 0.02088 0.02081 0.26438 D99 -3.09670 0.00069 0.00000 0.02097 0.02097 -3.07573 Item Value Threshold Converged? Maximum Force 0.035932 0.000450 NO RMS Force 0.006248 0.000300 NO Maximum Displacement 0.127248 0.001800 NO RMS Displacement 0.032657 0.001200 NO Predicted change in Energy=-9.454368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:15:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717136 0.486582 1.197969 2 1 0 -2.776805 0.903714 2.238753 3 1 0 -3.552383 -0.256091 1.091206 4 6 0 -2.947366 1.618784 0.194364 5 1 0 -3.218144 1.172566 -0.798540 6 1 0 -3.837160 2.204259 0.547622 7 6 0 -1.773688 2.570170 0.024873 8 1 0 -1.162988 2.566384 0.966967 9 1 0 -2.171708 3.612232 -0.098148 10 6 0 -0.895386 2.242511 -1.173439 11 1 0 -1.197874 2.882527 -2.042775 12 1 0 -1.070201 1.175645 -1.480046 13 6 0 0.583547 2.440616 -0.892184 14 1 0 0.838584 3.527946 -0.989821 15 1 0 0.795534 2.152347 0.173053 16 6 0 1.475308 1.627399 -1.818647 17 1 0 0.887943 0.796259 -2.292691 18 1 0 1.825216 2.292281 -2.652274 19 6 0 2.692395 1.037272 -1.124415 20 1 0 3.564433 1.078936 -1.829478 21 1 0 2.958398 1.662880 -0.232141 22 6 0 2.534742 -0.417925 -0.677555 23 1 0 2.601841 -1.085457 -1.577937 24 1 0 3.397898 -0.677950 -0.008281 25 6 0 1.256344 -0.629670 0.023931 26 6 0 0.130117 -1.194584 -0.682304 27 6 0 1.050517 -0.051696 1.331357 28 6 0 -1.202636 -0.971306 -0.199711 29 1 0 0.279672 -1.681548 -1.628599 30 6 0 -0.282681 0.186838 1.805411 31 1 0 1.890831 0.320001 1.888555 32 6 0 -1.414715 -0.167608 0.981345 33 1 0 -2.044462 -1.287330 -0.788114 34 1 0 -0.433911 0.732533 2.718821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122849 0.000000 3 H 1.122765 1.806525 0.000000 4 C 1.530395 2.172542 2.164608 0.000000 5 H 2.169708 3.080943 2.392472 1.121736 0.000000 6 H 2.151236 2.382372 2.535726 1.122188 1.805470 7 C 2.570522 2.946961 3.505506 1.520323 2.172040 8 H 2.606590 2.643164 3.700137 2.163068 3.046868 9 H 3.427404 3.628128 4.276067 2.158944 2.745459 10 C 3.467800 4.120093 4.293165 2.543726 2.584673 11 H 4.307103 4.973953 5.021602 3.108467 2.924650 12 H 3.218535 4.100720 3.849992 2.554167 2.253467 13 C 4.368238 4.843222 5.320901 3.784619 4.008687 14 H 5.165217 5.511925 6.158750 4.402341 4.694831 15 H 4.020457 4.311358 5.054500 3.780799 4.244239 16 C 5.289425 5.921712 6.106755 4.859252 4.824518 17 H 5.027644 5.828886 5.681083 4.644522 4.385663 18 H 6.222369 6.857759 7.030392 5.597721 5.488676 19 C 5.912677 6.421906 6.751224 5.821017 5.921061 20 H 6.998173 7.536080 7.807801 6.840387 6.861118 21 H 5.969973 6.290803 6.915488 5.921309 6.221807 22 C 5.649597 6.201944 6.340962 5.912862 5.969924 23 H 6.202296 6.888668 6.759190 6.422435 6.291133 24 H 6.340727 6.758534 7.049344 6.751180 6.915268 25 C 4.291029 4.850051 4.939889 4.770302 4.893420 26 C 3.803762 4.624460 4.193676 4.260809 4.102166 27 C 3.808247 4.047786 4.613691 4.479545 4.925113 28 C 2.524413 3.455404 2.774764 3.147689 3.002842 29 H 4.655227 5.566151 4.910592 4.962778 4.590172 30 C 2.526936 2.631036 3.375978 3.427315 4.045882 31 H 4.662405 4.717010 5.531386 5.288220 5.835149 32 C 1.473496 2.141049 2.142317 2.481844 2.866428 33 H 2.746594 3.807745 2.620901 3.197811 2.725569 34 H 2.754378 2.397691 3.653954 3.670937 4.507484 6 7 8 9 10 6 H 0.000000 7 C 2.159879 0.000000 8 H 2.730967 1.122724 0.000000 9 H 2.274453 1.122251 1.801606 0.000000 10 C 3.408453 1.521422 2.181247 2.159024 0.000000 11 H 3.759793 2.168940 3.026502 2.293992 1.121100 12 H 3.581277 2.168957 2.816138 3.009969 1.123731 13 C 4.655273 2.532654 2.553947 3.097517 1.518418 14 H 5.096907 2.961571 2.959715 3.140708 2.166266 15 H 4.648102 2.607188 2.153493 3.318032 2.163418 16 C 5.844169 3.852707 3.949929 4.494486 2.532754 17 H 5.690030 3.949954 4.238517 4.701828 2.554336 18 H 6.504582 4.494046 4.701425 4.923539 3.096951 19 C 6.840516 4.859684 4.645001 5.598494 3.785125 20 H 7.854969 5.844478 5.690440 6.505260 4.655564 21 H 6.861540 4.825128 4.386342 5.489619 4.009197 22 C 6.998432 5.290055 5.028296 6.223227 4.369165 23 H 7.536642 5.922656 5.829787 6.858923 4.844542 24 H 7.807832 6.107101 5.681417 7.030950 5.321558 25 C 5.852281 4.406821 4.117918 5.455289 3.783261 26 C 5.366949 4.277610 4.305473 5.361448 3.620289 27 C 5.439941 4.069055 3.447713 5.084347 3.914578 28 C 4.193261 3.594244 3.725313 4.685962 3.372117 29 H 6.064960 5.002735 5.182968 6.031223 4.121429 30 C 4.276254 3.327715 2.672109 4.350320 3.670796 31 H 6.177250 4.686711 3.901457 5.593746 4.564521 32 C 3.417909 2.922178 2.745593 4.003190 3.274365 33 H 4.145980 3.951527 4.325322 4.949540 3.732108 34 H 4.296765 3.525516 2.638855 4.387245 4.200319 11 12 13 14 15 11 H 0.000000 12 H 1.801780 0.000000 13 C 2.166242 2.163473 0.000000 14 H 2.381688 3.068729 1.121099 0.000000 15 H 3.068669 2.677247 1.123729 1.801777 0.000000 16 C 2.961668 2.607364 1.521477 2.168974 2.168993 17 H 2.960676 2.153754 2.181280 3.026883 2.815565 18 H 3.139896 3.317293 2.159088 2.294354 3.010365 19 C 4.402561 3.781898 2.543726 3.107762 2.554388 20 H 5.096861 4.648794 3.408573 3.759378 3.581779 21 H 4.694734 4.245500 2.584656 2.923382 2.254272 22 C 5.166162 4.022322 3.467634 4.306317 3.217869 23 H 5.513511 4.313475 4.120310 4.973776 4.100255 24 H 6.159325 5.056266 4.292705 5.020267 3.849126 25 C 4.757099 3.306649 3.273924 4.299766 2.823864 26 C 4.498587 2.774013 3.669377 4.785267 3.518006 27 C 5.004967 3.729316 3.372509 4.271606 2.502897 28 C 4.271878 2.503237 3.912950 5.003411 3.726774 29 H 4.815129 3.163508 4.198438 5.278186 4.267413 30 C 4.786738 3.520250 3.620343 4.498173 2.773151 31 H 5.618006 4.565886 3.733431 4.436573 2.738634 32 C 4.300657 2.825149 3.782327 4.756046 3.304653 33 H 4.436056 2.737554 4.562328 5.616005 4.562981 34 H 5.280049 4.269859 4.122151 4.815351 3.163596 16 17 18 19 20 16 C 0.000000 17 H 1.122724 0.000000 18 H 1.122247 1.801627 0.000000 19 C 1.520364 2.163101 2.159028 0.000000 20 H 2.159947 2.730947 2.274659 1.122185 0.000000 21 H 2.172053 3.046914 2.745413 1.121737 1.805479 22 C 2.570572 2.606695 3.427559 1.530405 2.151229 23 H 2.947305 2.643706 3.628562 2.172525 2.382112 24 H 3.505483 3.700230 4.276249 2.164597 2.535970 25 C 2.921883 2.745129 4.002935 2.481862 3.417855 26 C 3.326319 2.670413 4.348835 3.426647 4.275445 27 C 3.594764 3.725478 4.686545 3.148401 4.193922 28 C 4.067628 3.446066 5.082711 4.478920 5.439170 29 H 3.523463 2.636388 4.384966 3.669798 4.295379 30 C 4.277795 4.305368 5.361630 4.261243 5.367359 31 H 3.952884 4.326133 4.951093 3.199213 4.147371 32 C 4.406159 4.117109 5.454484 4.770148 5.852052 33 H 4.684700 3.899243 5.591342 5.287219 6.176030 34 H 5.003450 5.183301 6.032008 4.963578 6.065786 21 22 23 24 25 21 H 0.000000 22 C 2.169707 0.000000 23 H 3.080853 1.122849 0.000000 24 H 2.392229 1.122756 1.806541 0.000000 25 C 2.866765 1.473506 2.141047 2.142340 0.000000 26 C 4.045605 2.526943 2.631251 3.376331 1.444398 27 C 3.004048 2.524435 3.455323 2.774351 1.444223 28 C 4.924854 3.808222 4.048034 4.613851 2.492652 29 H 4.506758 2.754372 2.397990 3.654583 2.188879 30 C 4.103036 3.803778 4.624526 4.193328 2.491777 31 H 2.727705 2.746648 3.807547 2.620142 2.186611 32 C 4.893603 4.291016 4.850267 4.939743 2.874840 33 H 5.834504 4.662316 4.717277 5.531615 3.462261 34 H 4.591457 4.655300 5.566237 4.910123 3.460490 26 27 28 29 30 26 C 0.000000 27 C 2.491618 0.000000 28 C 1.434915 2.875160 0.000000 29 H 1.074697 3.465827 2.177935 0.000000 30 C 2.875319 1.434936 2.491612 3.949624 0.000000 31 H 3.464592 1.074596 3.949413 4.355732 2.179174 32 C 2.491770 2.492652 1.444231 3.460458 1.444375 33 H 2.179126 3.949410 1.074597 2.502683 3.464594 34 H 3.949628 2.177980 3.465809 5.023649 1.074696 31 32 33 34 31 H 0.000000 32 C 3.462287 0.000000 33 H 5.023404 2.186628 0.000000 34 H 2.502788 2.188848 4.355721 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0629146 0.6323379 0.4891969 Leave Link 202 at Fri May 8 17:15:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:15:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 440.991953411 ECS= 5.534629874 EG= 0.609637353 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 447.136220638 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 523.1442498806 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:15:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 17:15:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:15:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:15:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.362782690160657E-02 DIIS: error= 2.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.362782690160657E-02 IErMin= 1 ErrMin= 2.98D-03 ErrMax= 2.98D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.31D-04 MaxDP=6.73D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.222965653392748E-03 Delta-E= -0.003404861248 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.222965653392748E-03 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.411D+00 0.141D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.406D+00 0.141D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.05D-04 MaxDP=4.13D-03 DE=-3.40D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.320822997309733E-03 Delta-E= -0.000543788651 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.320822997309733E-03 IErMin= 3 ErrMin= 2.99D-04 ErrMax= 2.99D-04 EMaxC= 1.00D-01 BMatC= 4.39D-06 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.166D+00-0.673D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.166D+00-0.671D+00 0.150D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.28D-03 DE=-5.44D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.349067372440004E-03 Delta-E= -0.000028244375 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.349067372440004E-03 IErMin= 4 ErrMin= 4.68D-05 ErrMax= 4.68D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 4.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-01 0.310D+00-0.790D+00 0.156D+01 Coeff: -0.745D-01 0.310D+00-0.790D+00 0.156D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=2.80D-04 DE=-2.82D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.350147250742339E-03 Delta-E= -0.000001079878 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.350147250742339E-03 IErMin= 5 ErrMin= 7.14D-06 ErrMax= 7.14D-06 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-01-0.893D-01 0.232D+00-0.558D+00 0.139D+01 Coeff: 0.215D-01-0.893D-01 0.232D+00-0.558D+00 0.139D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=5.19D-05 DE=-1.08D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.350182538340960E-03 Delta-E= -0.000000035288 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.350182538340960E-03 IErMin= 6 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 5.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.230D-01-0.594D-01 0.149D+00-0.501D+00 0.139D+01 Coeff: -0.560D-02 0.230D-01-0.594D-01 0.149D+00-0.501D+00 0.139D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=8.87D-07 MaxDP=1.32D-05 DE=-3.53D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.350184387571062E-03 Delta-E= -0.000000001849 Rises=F Damp=F DIIS: error= 5.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.350184387571062E-03 IErMin= 7 ErrMin= 5.21D-07 ErrMax= 5.21D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 2.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.721D-02 0.185D-01-0.459D-01 0.159D+00-0.575D+00 Coeff-Com: 0.145D+01 Coeff: 0.176D-02-0.721D-02 0.185D-01-0.459D-01 0.159D+00-0.575D+00 Coeff: 0.145D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=4.80D-06 DE=-1.85D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.350184593344238E-03 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.350184593344238E-03 IErMin= 8 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 4.41D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-03 0.394D-02-0.999D-02 0.247D-01-0.861D-01 0.340D+00 Coeff-Com: -0.116D+01 0.189D+01 Coeff: -0.969D-03 0.394D-02-0.999D-02 0.247D-01-0.861D-01 0.340D+00 Coeff: -0.116D+01 0.189D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=3.96D-06 DE=-2.06D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.350184664057451E-03 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.350184664057451E-03 IErMin= 9 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 9.93D-13 BMatP= 4.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.417D-03 0.101D-02-0.236D-02 0.853D-02-0.373D-01 Coeff-Com: 0.201D+00-0.848D+00 0.168D+01 Coeff: 0.105D-03-0.417D-03 0.101D-02-0.236D-02 0.853D-02-0.373D-01 Coeff: 0.201D+00-0.848D+00 0.168D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=2.27D-06 DE=-7.07D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.350184680542043E-03 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.350184680542043E-03 IErMin=10 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 9.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04 0.659D-04-0.174D-03 0.383D-03-0.117D-02 0.431D-02 Coeff-Com: -0.412D-02 0.117D+00-0.593D+00 0.148D+01 Coeff: -0.163D-04 0.659D-04-0.174D-03 0.383D-03-0.117D-02 0.431D-02 Coeff: -0.412D-02 0.117D+00-0.593D+00 0.148D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=7.19D-07 DE=-1.65D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.350184682019972E-03 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.25D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.350184682019972E-03 IErMin=11 ErrMin= 9.25D-09 ErrMax= 9.25D-09 EMaxC= 1.00D-01 BMatC= 1.42D-14 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.437D-04 0.115D-03-0.280D-03 0.837D-03-0.271D-02 Coeff-Com: 0.495D-02-0.900D-02 0.306D-01-0.291D+00 0.127D+01 Coeff: 0.107D-04-0.437D-04 0.115D-03-0.280D-03 0.837D-03-0.271D-02 Coeff: 0.495D-02-0.900D-02 0.306D-01-0.291D+00 0.127D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=1.69D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=9.86D-09 MaxDP=1.69D-07 DE=-1.48D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.350184682020E-03 A.U. after 12 cycles Convg = 0.9862D-08 -V/T = 1.0000 KE=-1.239992692472D+02 PE=-8.710979668663D+02 EE= 4.719526360482D+02 Leave Link 502 at Fri May 8 17:15:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:15:53 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 17:15:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:15:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.80458827D-03 2.43925751D-01-1.36569319D-01 Cartesian Forces: Max 0.062619104 RMS 0.016585756 Leave Link 716 at Fri May 8 17:15:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:15:53 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 198.4825513611 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:15:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.460D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:15:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:15:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.037953511265 Leave Link 401 at Fri May 8 17:15:54 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 17:15:56 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 -0.000187 CU -0.001625 UV -0.000621 TOTAL -230.593306 ITN= 1 MaxIt= 64 E= -230.5908732314 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5935516929 DE=-2.68D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5938670185 DE=-3.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5939071042 DE=-4.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5939153442 DE=-8.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5939176311 DE=-2.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5939183673 DE=-7.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5939186240 DE=-2.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5939187181 DE=-9.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5939187538 DE=-3.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5939187678 DE=-1.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5939187734 DE=-5.60D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7496270291 ( 1) 0.9221518 ( 17)-0.1505251 ( 3)-0.1340966 ( 31)-0.1236397 ( 36) 0.1046114 ( 64)-0.1038859 ( 7) 0.0924820 ( 6) 0.0887013 ( 22)-0.0856225 ( 20)-0.0855828 ( 14)-0.0721534 ( 11)-0.0714610 ( 52)-0.0681909 ( 47)-0.0681161 ( 13) 0.0520766 ( 101)-0.0444247 ( 60)-0.0433105 ( 29)-0.0421554 ( 67) 0.0410683 ( 69)-0.0380728 ( 40)-0.0364850 ( 42)-0.0327883 ( 78) 0.0289715 ( 105) 0.0281269 ( 142)-0.0267570 ( 59) 0.0205639 ( 58) 0.0198092 ( 125)-0.0180857 ( 123)-0.0177945 ( 53) 0.0160039 ( 51)-0.0135044 ( 57) 0.0133662 ( 135) 0.0133613 ( 171) 0.0130077 ( 163) 0.0123507 ( 84) 0.0120188 ( 50)-0.0112409 ( 145) 0.0108525 ( 98) 0.0108502 ( 151)-0.0105083 ( 116)-0.0104031 ( 149)-0.0103307 ( 166) 0.0102981 ( 168) 0.0102247 ( 91) 0.0101119 ( 133) 0.0099621 ( 110) 0.0095089 ( 70) 0.0095027 ( 131) 0.0091827 ( 146) 0.0088049 ( ( 2) EIGENVALUE -230.5939187757 ( 5) 0.5141547 ( 4) 0.5121703 ( 2) 0.3375001 ( 9)-0.3335939 ( 24) 0.2174149 ( 21) 0.1908510 ( 25)-0.1529776 ( 49) 0.1479734 ( 30) 0.1371050 ( 19)-0.1359632 ( 45) 0.1295188 ( 34)-0.1011130 ( 12) 0.1005484 ( 61) 0.0766093 ( 99)-0.0737142 ( 76) 0.0666612 ( 112)-0.0646666 ( 79)-0.0495861 ( 81)-0.0486835 ( 95)-0.0435747 ( 96)-0.0429892 ( 90)-0.0428795 ( 150) 0.0402689 ( 54) 0.0300791 ( 94)-0.0298213 ( 87)-0.0295260 ( 154) 0.0294886 ( 127) 0.0292639 ( 118) 0.0288745 ( 148)-0.0283120 ( 88)-0.0261396 ( 92)-0.0256580 ( 74) 0.0239085 ( 108)-0.0228057 ( 75) 0.0220577 ( 143)-0.0217955 ( 124) 0.0212370 ( 156)-0.0205425 ( 106)-0.0196604 ( 164)-0.0154706 ( 141) 0.0153824 ( 85)-0.0153760 ( 38)-0.0143684 ( 139)-0.0113411 ( 137)-0.0112723 ( 172)-0.0103846 ( 173)-0.0102780 ( 37)-0.0095389 ( 109)-0.0092961 ( 32)-0.0086813 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.183723D+01 2 -0.524680D-07 0.143756D+01 3 0.129800D-07 0.245433D-06 0.142608D+01 4 -0.105750D-05 0.558197D-07 -0.322411D-07 0.584454D+00 5 0.620589D-06 -0.315418D-07 -0.423841D-07 -0.656050D-06 0.578062D+00 6 0.610208D-09 -0.298082D-06 -0.132710D-05 -0.390442D-07 -0.782533D-07 6 6 0.136624D+00 MCSCF converged. Leave Link 510 at Fri May 8 17:16:20 2009, MaxMem= 157286400 cpu: 23.3 (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 17:16:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417167 TIMES. Leave Link 702 at Fri May 8 17:16:23 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= 861147 KCalc= 0 KAssym= 615837 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 17:16:31 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.43486656D-03 1.96106227D-01-1.09780369D-01 Cartesian Forces: Max 0.013951310 RMS 0.002852587 Leave Link 716 at Fri May 8 17:16:31 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:16:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.542198649 ECS= 2.153900740 EG= 0.211076086 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.907175476 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 118.1915973107 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:16:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:16:31 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 17:16:31 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 17:16:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.660571442298306E-01 DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.660571442298306E-01 IErMin= 1 ErrMin= 2.54D-03 ErrMax= 2.54D-03 EMaxC= 1.00D-01 BMatC= 8.31D-04 BMatP= 8.31D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.53D-03 MaxDP=6.59D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.636886764466738E-01 Delta-E= -0.002368467783 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.636886764466738E-01 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 8.46D-05 BMatP= 8.31D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: -0.394D+00 0.139D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.390D+00 0.139D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=8.43D-04 MaxDP=4.13D-03 DE=-2.37D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.633174987942198E-01 Delta-E= -0.000371177652 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.633174987942198E-01 IErMin= 3 ErrMin= 3.11D-04 ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 3.70D-06 BMatP= 8.46D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.200D+00-0.807D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.200D+00-0.805D+00 0.161D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=1.59D-03 DE=-3.71D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.632911889862129E-01 Delta-E= -0.000026309808 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.632911889862129E-01 IErMin= 4 ErrMin= 4.92D-05 ErrMax= 4.92D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 3.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-01 0.405D+00-0.920D+00 0.161D+01 Coeff: -0.984D-01 0.405D+00-0.920D+00 0.161D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=6.11D-05 MaxDP=3.18D-04 DE=-2.63D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.632902221948797E-01 Delta-E= -0.000000966791 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.632902221948797E-01 IErMin= 5 ErrMin= 4.12D-06 ErrMax= 4.12D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-01-0.107D+00 0.245D+00-0.480D+00 0.132D+01 Coeff: 0.260D-01-0.107D+00 0.245D+00-0.480D+00 0.132D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=2.49D-05 DE=-9.67D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.632902113761133E-01 Delta-E= -0.000000010819 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.632902113761133E-01 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.419D-01-0.958D-01 0.193D+00-0.668D+00 0.154D+01 Coeff: -0.103D-01 0.419D-01-0.958D-01 0.193D+00-0.668D+00 0.154D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.01D-05 DE=-1.08D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.632902101352215E-01 Delta-E= -0.000000001241 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.632902101352215E-01 IErMin= 7 ErrMin= 5.12D-07 ErrMax= 5.12D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-02-0.203D-01 0.462D-01-0.937D-01 0.346D+00-0.100D+01 Coeff-Com: 0.172D+01 Coeff: 0.500D-02-0.203D-01 0.462D-01-0.937D-01 0.346D+00-0.100D+01 Coeff: 0.172D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=9.19D-07 MaxDP=6.43D-06 DE=-1.24D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.632902099298462E-01 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.632902099298462E-01 IErMin= 8 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.959D-02-0.217D-01 0.440D-01-0.169D+00 0.535D+00 Coeff-Com: -0.121D+01 0.181D+01 Coeff: -0.238D-02 0.959D-02-0.217D-01 0.440D-01-0.169D+00 0.535D+00 Coeff: -0.121D+01 0.181D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=3.34D-06 DE=-2.05D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.632902098862047E-01 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.632902098862047E-01 IErMin= 9 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 2.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-03-0.170D-02 0.373D-02-0.757D-02 0.349D-01-0.137D+00 Coeff-Com: 0.434D+00-0.122D+01 0.190D+01 Coeff: 0.434D-03-0.170D-02 0.373D-02-0.757D-02 0.349D-01-0.137D+00 Coeff: 0.434D+00-0.122D+01 0.190D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=1.96D-06 DE=-4.36D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.632902098771808E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.632902098771808E-01 IErMin=10 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 3.13D-14 BMatP= 5.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-06-0.176D-04 0.822D-04-0.144D-03-0.169D-02 0.117D-01 Coeff-Com: -0.579D-01 0.272D+00-0.690D+00 0.147D+01 Coeff: -0.232D-06-0.176D-04 0.822D-04-0.144D-03-0.169D-02 0.117D-01 Coeff: -0.579D-01 0.272D+00-0.690D+00 0.147D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=3.96D-07 DE=-9.02D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.632902098768824E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.30D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.632902098768824E-01 IErMin=11 ErrMin= 4.30D-09 ErrMax= 4.30D-09 EMaxC= 1.00D-01 BMatC= 1.49D-15 BMatP= 3.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-05 0.394D-04-0.102D-03 0.198D-03-0.431D-04-0.164D-02 Coeff-Com: 0.117D-01-0.676D-01 0.195D+00-0.548D+00 0.141D+01 Coeff: -0.832D-05 0.394D-04-0.102D-03 0.198D-03-0.431D-04-0.164D-02 Coeff: 0.117D-01-0.676D-01 0.195D+00-0.548D+00 0.141D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=6.34D-09 MaxDP=3.58D-08 DE=-2.98D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.34D-09 MaxDP=3.58D-08 DE=-2.98D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.632902098769E-01 A.U. after 12 cycles Convg = 0.6336D-08 -V/T = 1.0013 KE=-4.944473260335D+01 PE=-1.663271059091D+02 EE= 9.764353141163D+01 Leave Link 502 at Fri May 8 17:16:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:16:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:16:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:16:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.79193389D-03 2.09116577D-01-1.17083590D-01 Cartesian Forces: Max 0.077310470 RMS 0.018857970 Leave Link 716 at Fri May 8 17:16:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.063290209877 ONIOM: gridpoint 2 method: high system: model energy: -230.593918775702 ONIOM: gridpoint 3 method: low system: real energy: -0.000350184682 ONIOM: extrapolated energy = -230.657559170261 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-6.44752094D-03 2.30915401D-01-1.29266098D-01 ONIOM: Dipole moment (Debye): X= -0.0164 Y= 0.5869 Z= -0.3286 Tot= 0.6728 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:16:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.44752094D-03 2.30915401D-01-1.29266098D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005023903 0.000564972 -0.002548707 2 1 0.000503563 0.000040670 0.000161432 3 1 -0.000320981 -0.000303254 -0.000046508 4 6 0.000620437 -0.001163749 0.000437862 5 1 0.000210636 -0.000121975 0.000044878 6 1 -0.000465364 -0.000087616 0.000044441 7 6 -0.000187520 -0.000151778 0.000619961 8 1 0.000029930 -0.000404395 -0.000008607 9 1 -0.000015426 0.000239675 0.000204953 10 6 -0.000232879 -0.000625598 -0.000194181 11 1 -0.000069091 -0.000079286 -0.000180517 12 1 0.000023161 -0.000569975 0.000487439 13 6 0.000285616 -0.000172246 0.000601458 14 1 0.000067629 0.000113302 0.000157054 15 1 0.000023940 -0.000718149 0.000230565 16 6 0.000203594 -0.000588682 -0.000156737 17 1 -0.000013608 -0.000200118 0.000350794 18 1 0.000010703 -0.000050705 -0.000306348 19 6 -0.000585682 -0.000991960 0.000772641 20 1 0.000465400 -0.000059324 0.000038463 21 1 -0.000206885 -0.000109485 0.000082101 22 6 -0.005120279 0.002253912 0.000960973 23 1 -0.000500421 -0.000140550 -0.000105644 24 1 0.000333566 -0.000108695 0.000276805 25 6 0.001949668 0.001520967 -0.001534720 26 6 0.000199205 0.000878016 0.000850404 27 6 -0.000728175 -0.000403065 -0.000889235 28 6 0.000711319 0.000588147 0.000800017 29 1 0.000122919 0.000093213 0.000723357 30 6 -0.000194730 -0.000276829 -0.001186036 31 1 -0.000446372 -0.000455723 -0.000316095 32 6 -0.002047346 0.002010089 -0.000464686 33 1 0.000454078 0.000048409 0.000548943 34 1 -0.000104511 -0.000568217 -0.000456523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005120279 RMS 0.000981538 Leave Link 716 at Fri May 8 17:16:32 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 0.005201582 RMS 0.000808380 Search for a local minimum. Step number 2 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80838D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.12D-03 DEPred=-9.45D-03 R= 8.58D-01 SS= 1.41D+00 RLast= 2.39D-01 DXNew= 5.0454D-01 7.1713D-01 Trust test= 8.58D-01 RLast= 2.39D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00494 0.00558 0.00700 0.00984 Eigenvalues --- 0.01084 0.01797 0.01902 0.01974 0.02020 Eigenvalues --- 0.02112 0.02114 0.02125 0.02133 0.02230 Eigenvalues --- 0.02869 0.03451 0.03560 0.03560 0.03718 Eigenvalues --- 0.04321 0.04693 0.04713 0.04804 0.04892 Eigenvalues --- 0.04906 0.05121 0.05171 0.05877 0.06456 Eigenvalues --- 0.06809 0.08010 0.08417 0.08418 0.08517 Eigenvalues --- 0.08520 0.08663 0.08693 0.08707 0.09293 Eigenvalues --- 0.09368 0.10184 0.12270 0.12316 0.12350 Eigenvalues --- 0.12599 0.12642 0.13377 0.15798 0.15814 Eigenvalues --- 0.15883 0.15893 0.15942 0.19990 0.21906 Eigenvalues --- 0.21929 0.21964 0.22485 0.23193 0.23655 Eigenvalues --- 0.23822 0.28611 0.29185 0.29202 0.29719 Eigenvalues --- 0.30064 0.30155 0.30298 0.31186 0.31189 Eigenvalues --- 0.31275 0.31276 0.31281 0.31284 0.31289 Eigenvalues --- 0.31289 0.31333 0.31338 0.31341 0.31345 Eigenvalues --- 0.31387 0.31387 0.31451 0.31452 0.34030 Eigenvalues --- 0.35370 0.36457 0.36486 0.36492 0.36496 Eigenvalues --- 0.41164 0.41195 0.44203 0.45672 0.46000 Eigenvalues --- 0.497081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.02891030D-04 EMin= 4.49513476D-03 Quartic linear search produced a step of -0.05977. Iteration 1 RMS(Cart)= 0.01618277 RMS(Int)= 0.00008220 Iteration 2 RMS(Cart)= 0.00012852 RMS(Int)= 0.00001796 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12188 0.00014 0.00000 0.00041 0.00041 2.12229 R2 2.12172 0.00044 0.00000 0.00133 0.00133 2.12305 R3 2.89203 -0.00321 -0.00002 -0.01010 -0.01011 2.88191 R4 2.78450 -0.00519 -0.00008 -0.01378 -0.01388 2.77062 R5 2.11977 -0.00004 0.00000 -0.00013 -0.00013 2.11965 R6 2.12063 0.00034 0.00000 0.00101 0.00101 2.12164 R7 2.87299 -0.00170 0.00015 -0.00566 -0.00551 2.86748 R8 2.12164 0.00001 0.00000 0.00003 0.00003 2.12167 R9 2.12075 0.00021 0.00000 0.00061 0.00061 2.12136 R10 2.87507 -0.00078 0.00019 -0.00229 -0.00206 2.87301 R11 2.11857 0.00011 0.00000 0.00034 0.00034 2.11891 R12 2.12354 0.00040 0.00000 0.00122 0.00122 2.12476 R13 2.86939 -0.00034 0.00018 -0.00148 -0.00129 2.86810 R14 2.11857 0.00011 0.00000 0.00033 0.00033 2.11890 R15 2.12354 0.00041 0.00000 0.00123 0.00123 2.12477 R16 2.87517 -0.00084 0.00018 -0.00245 -0.00224 2.87293 R17 2.12164 0.00001 0.00000 0.00002 0.00002 2.12166 R18 2.12074 0.00020 0.00000 0.00060 0.00060 2.12134 R19 2.87307 -0.00174 0.00014 -0.00578 -0.00564 2.86744 R20 2.12062 0.00034 0.00000 0.00101 0.00100 2.12163 R21 2.11978 -0.00004 0.00000 -0.00014 -0.00013 2.11964 R22 2.89205 -0.00321 -0.00001 -0.01009 -0.01010 2.88194 R23 2.12188 0.00014 0.00000 0.00041 0.00041 2.12229 R24 2.12170 0.00045 0.00000 0.00134 0.00134 2.12304 R25 2.78452 -0.00520 -0.00008 -0.01380 -0.01391 2.77061 R26 2.72952 -0.00234 -0.00461 0.00175 -0.00285 2.72667 R27 2.72919 -0.00216 -0.00459 0.00177 -0.00284 2.72635 R28 2.71160 -0.00183 -0.00463 0.00279 -0.00185 2.70975 R29 2.03088 -0.00066 0.00014 -0.00191 -0.00176 2.02912 R30 2.71164 -0.00184 -0.00464 0.00278 -0.00187 2.70976 R31 2.03069 -0.00067 0.00015 -0.00193 -0.00178 2.02891 R32 2.72920 -0.00218 -0.00460 0.00177 -0.00285 2.72635 R33 2.03069 -0.00067 0.00015 -0.00193 -0.00178 2.02891 R34 2.72947 -0.00232 -0.00460 0.00177 -0.00282 2.72665 R35 2.03088 -0.00066 0.00014 -0.00190 -0.00176 2.02912 A1 1.86956 0.00022 0.00011 0.00199 0.00210 1.87166 A2 1.90183 0.00000 0.00020 0.00155 0.00177 1.90360 A3 1.92642 -0.00037 0.00013 -0.00323 -0.00311 1.92331 A4 1.89135 -0.00032 0.00032 -0.00028 0.00004 1.89138 A5 1.92826 -0.00039 0.00041 -0.00029 0.00016 1.92842 A6 1.94445 0.00084 -0.00113 0.00039 -0.00077 1.94367 A7 1.89915 0.00026 -0.00008 -0.00026 -0.00035 1.89880 A8 1.87426 0.00040 0.00027 0.00316 0.00344 1.87770 A9 2.00416 -0.00140 -0.00038 -0.01109 -0.01148 1.99268 A10 1.87002 -0.00020 0.00004 0.00209 0.00212 1.87213 A11 1.91410 0.00056 -0.00009 0.00097 0.00082 1.91492 A12 1.89730 0.00045 0.00028 0.00601 0.00632 1.90362 A13 1.90103 0.00047 -0.00010 -0.00177 -0.00190 1.89913 A14 1.89599 0.00011 0.00007 0.00396 0.00406 1.90004 A15 1.98090 -0.00113 0.00006 -0.00766 -0.00764 1.97326 A16 1.86297 -0.00013 -0.00001 0.00213 0.00212 1.86509 A17 1.92428 0.00015 -0.00014 -0.00148 -0.00164 1.92264 A18 1.89481 0.00058 0.00012 0.00553 0.00565 1.90047 A19 1.90926 0.00004 0.00001 -0.00026 -0.00026 1.90900 A20 1.90663 0.00006 -0.00009 -0.00024 -0.00033 1.90630 A21 1.96957 -0.00038 0.00016 -0.00293 -0.00274 1.96684 A22 1.86340 0.00006 -0.00001 0.00258 0.00257 1.86597 A23 1.90916 -0.00006 0.00001 0.00134 0.00135 1.91051 A24 1.90279 0.00031 -0.00009 -0.00019 -0.00030 1.90248 A25 1.90920 -0.00006 0.00001 0.00136 0.00137 1.91056 A26 1.90272 0.00032 -0.00008 -0.00009 -0.00020 1.90252 A27 1.96964 -0.00040 0.00015 -0.00302 -0.00283 1.96680 A28 1.86340 0.00006 -0.00001 0.00262 0.00261 1.86601 A29 1.90925 0.00004 0.00001 -0.00025 -0.00026 1.90899 A30 1.90662 0.00005 -0.00009 -0.00030 -0.00039 1.90623 A31 1.92426 0.00015 -0.00014 -0.00149 -0.00164 1.92262 A32 1.89484 0.00058 0.00012 0.00553 0.00565 1.90049 A33 1.98080 -0.00114 0.00005 -0.00768 -0.00766 1.97314 A34 1.86300 -0.00013 0.00000 0.00213 0.00213 1.86514 A35 1.90102 0.00047 -0.00009 -0.00174 -0.00187 1.89916 A36 1.89605 0.00011 0.00007 0.00395 0.00404 1.90010 A37 1.89734 0.00044 0.00028 0.00596 0.00627 1.90361 A38 1.91407 0.00055 -0.00010 0.00094 0.00079 1.91486 A39 2.00417 -0.00139 -0.00038 -0.01105 -0.01144 1.99273 A40 1.87003 -0.00020 0.00004 0.00209 0.00212 1.87215 A41 1.87424 0.00040 0.00027 0.00320 0.00347 1.87771 A42 1.89914 0.00026 -0.00007 -0.00026 -0.00034 1.89880 A43 1.90180 0.00000 0.00020 0.00162 0.00184 1.90364 A44 1.89133 -0.00032 0.00033 -0.00032 0.00000 1.89133 A45 1.94445 0.00084 -0.00113 0.00041 -0.00076 1.94369 A46 1.86959 0.00022 0.00011 0.00197 0.00208 1.87167 A47 1.92640 -0.00038 0.00012 -0.00321 -0.00309 1.92331 A48 1.92829 -0.00039 0.00041 -0.00033 0.00011 1.92840 A49 2.09429 -0.00010 -0.00002 -0.00075 -0.00083 2.09346 A50 2.09106 -0.00004 -0.00003 0.00134 0.00129 2.09235 A51 2.08063 0.00021 0.00005 0.00132 0.00139 2.08202 A52 2.09313 -0.00009 0.00014 -0.00087 -0.00071 2.09242 A53 2.09352 -0.00014 0.00002 -0.00033 -0.00033 2.09319 A54 2.08966 0.00027 -0.00006 0.00205 0.00198 2.09164 A55 2.09210 -0.00010 0.00018 -0.00178 -0.00160 2.09050 A56 2.09022 -0.00004 0.00002 0.00040 0.00042 2.09065 A57 2.09179 0.00018 -0.00004 0.00162 0.00158 2.09337 A58 2.09211 -0.00010 0.00018 -0.00177 -0.00160 2.09051 A59 2.09174 0.00018 -0.00005 0.00166 0.00162 2.09336 A60 2.09024 -0.00005 0.00002 0.00037 0.00040 2.09064 A61 2.09313 -0.00009 0.00014 -0.00086 -0.00071 2.09242 A62 2.08971 0.00027 -0.00006 0.00201 0.00194 2.09165 A63 2.09350 -0.00013 0.00002 -0.00031 -0.00031 2.09319 A64 2.09103 -0.00004 -0.00003 0.00135 0.00129 2.09233 A65 2.09432 -0.00009 -0.00002 -0.00075 -0.00082 2.09349 A66 2.08064 0.00021 0.00005 0.00131 0.00139 2.08202 D1 -2.82464 -0.00026 -0.00007 -0.01591 -0.01598 -2.84062 D2 -0.80602 -0.00015 0.00007 -0.01192 -0.01185 -0.81787 D3 1.30603 -0.00019 0.00038 -0.00908 -0.00870 1.29733 D4 -0.79597 -0.00017 0.00035 -0.01286 -0.01250 -0.80847 D5 1.22265 -0.00006 0.00049 -0.00887 -0.00837 1.21428 D6 -2.94848 -0.00011 0.00080 -0.00604 -0.00522 -2.95370 D7 1.32892 -0.00034 0.00036 -0.01316 -0.01277 1.31615 D8 -2.93565 -0.00023 0.00050 -0.00917 -0.00864 -2.94429 D9 -0.82360 -0.00027 0.00081 -0.00633 -0.00549 -0.82909 D10 2.95620 -0.00030 0.00027 0.00263 0.00293 2.95912 D11 -0.38510 0.00015 0.00027 0.01376 0.01404 -0.37106 D12 0.89169 -0.00010 -0.00021 0.00236 0.00217 0.89386 D13 -2.44961 0.00035 -0.00021 0.01349 0.01329 -2.43632 D14 -1.21164 0.00000 -0.00014 0.00265 0.00253 -1.20911 D15 1.73025 0.00046 -0.00014 0.01378 0.01365 1.74389 D16 -0.45607 0.00003 -0.00051 -0.00373 -0.00423 -0.46030 D17 -2.47902 -0.00014 -0.00048 -0.00746 -0.00793 -2.48694 D18 1.69476 -0.00022 -0.00072 -0.01229 -0.01297 1.68179 D19 -2.60059 0.00026 -0.00006 0.00389 0.00383 -2.59675 D20 1.65966 0.00010 -0.00004 0.00017 0.00013 1.65979 D21 -0.44975 0.00002 -0.00027 -0.00467 -0.00491 -0.45466 D22 1.64330 -0.00006 -0.00021 -0.00260 -0.00282 1.64048 D23 -0.37964 -0.00022 -0.00019 -0.00633 -0.00652 -0.38616 D24 -2.48905 -0.00031 -0.00043 -0.01116 -0.01157 -2.50061 D25 1.69016 -0.00014 0.00017 -0.00373 -0.00357 1.68660 D26 -0.34378 -0.00027 0.00023 -0.00655 -0.00632 -0.35010 D27 -2.46339 -0.00045 0.00030 -0.00419 -0.00389 -2.46728 D28 -2.45499 -0.00022 -0.00002 -0.01262 -0.01264 -2.46764 D29 1.79425 -0.00035 0.00003 -0.01544 -0.01540 1.77886 D30 -0.32536 -0.00053 0.00011 -0.01308 -0.01296 -0.33832 D31 -0.41990 0.00005 -0.00004 -0.00768 -0.00771 -0.42762 D32 -2.45384 -0.00009 0.00002 -0.01050 -0.01047 -2.46431 D33 1.70973 -0.00026 0.00009 -0.00813 -0.00803 1.70169 D34 -1.41153 0.00015 -0.00011 0.03570 0.03561 -1.37592 D35 0.62015 0.00037 -0.00017 0.03955 0.03939 0.65954 D36 2.74192 0.00040 -0.00024 0.03710 0.03688 2.77880 D37 0.71815 -0.00011 0.00002 0.03435 0.03438 0.75254 D38 2.74984 0.00012 -0.00003 0.03819 0.03816 2.78800 D39 -1.41158 0.00015 -0.00011 0.03575 0.03566 -1.37592 D40 2.74986 0.00011 -0.00004 0.03809 0.03805 2.78791 D41 -1.50164 0.00034 -0.00010 0.04193 0.04183 -1.45981 D42 0.62013 0.00037 -0.00017 0.03949 0.03933 0.65945 D43 -0.32684 -0.00053 0.00010 -0.01297 -0.01287 -0.33971 D44 1.70830 -0.00026 0.00009 -0.00803 -0.00793 1.70037 D45 -2.46478 -0.00045 0.00029 -0.00411 -0.00382 -2.46859 D46 -2.45654 -0.00022 -0.00003 -0.01248 -0.01251 -2.46905 D47 -0.42141 0.00005 -0.00004 -0.00754 -0.00757 -0.42898 D48 1.68870 -0.00014 0.00016 -0.00362 -0.00346 1.68524 D49 1.79272 -0.00035 0.00003 -0.01532 -0.01528 1.77744 D50 -2.45533 -0.00008 0.00002 -0.01037 -0.01034 -2.46567 D51 -0.34522 -0.00027 0.00022 -0.00645 -0.00623 -0.35145 D52 -2.48934 -0.00030 -0.00042 -0.01114 -0.01155 -2.50089 D53 -0.45002 0.00002 -0.00027 -0.00470 -0.00494 -0.45497 D54 1.69445 -0.00022 -0.00072 -0.01231 -0.01299 1.68146 D55 1.64310 -0.00006 -0.00021 -0.00260 -0.00281 1.64030 D56 -2.60076 0.00026 -0.00005 0.00385 0.00380 -2.59696 D57 -0.45629 0.00003 -0.00050 -0.00376 -0.00425 -0.46054 D58 -0.37992 -0.00022 -0.00019 -0.00633 -0.00653 -0.38645 D59 1.65940 0.00010 -0.00004 0.00011 0.00007 1.65948 D60 -2.47931 -0.00014 -0.00049 -0.00750 -0.00797 -2.48728 D61 1.30671 -0.00019 0.00037 -0.00909 -0.00871 1.29800 D62 -2.94779 -0.00010 0.00080 -0.00606 -0.00524 -2.95303 D63 -0.82288 -0.00027 0.00081 -0.00642 -0.00558 -0.82846 D64 -0.80539 -0.00015 0.00007 -0.01192 -0.01185 -0.81724 D65 1.22330 -0.00006 0.00049 -0.00888 -0.00838 1.21492 D66 -2.93498 -0.00023 0.00051 -0.00925 -0.00872 -2.94369 D67 -2.82401 -0.00026 -0.00008 -0.01593 -0.01600 -2.84001 D68 -0.79532 -0.00017 0.00034 -0.01289 -0.01253 -0.80786 D69 1.32959 -0.00034 0.00036 -0.01326 -0.01287 1.31672 D70 1.72892 0.00046 -0.00014 0.01416 0.01403 1.74295 D71 -1.21291 0.00001 -0.00015 0.00305 0.00292 -1.20999 D72 -0.38638 0.00015 0.00027 0.01403 0.01431 -0.37206 D73 2.95498 -0.00030 0.00027 0.00292 0.00321 2.95819 D74 -2.45094 0.00036 -0.00021 0.01380 0.01360 -2.43733 D75 0.89042 -0.00010 -0.00021 0.00269 0.00250 0.89292 D76 -2.75136 -0.00055 -0.00229 -0.00562 -0.00789 -2.75925 D77 0.26422 -0.00014 -0.00124 0.00230 0.00107 0.26529 D78 0.19166 -0.00013 -0.00230 0.00543 0.00314 0.19480 D79 -3.07594 0.00028 -0.00125 0.01335 0.01210 -3.06384 D80 2.73772 0.00043 0.00252 0.00127 0.00376 2.74148 D81 -0.25934 0.00017 0.00118 -0.00077 0.00040 -0.25894 D82 -0.20567 0.00002 0.00252 -0.00953 -0.00702 -0.21269 D83 3.08045 -0.00024 0.00119 -0.01156 -0.01038 3.07008 D84 0.01399 0.00010 -0.00022 0.00411 0.00390 0.01789 D85 3.01070 0.00035 0.00112 0.00617 0.00729 3.01799 D86 -3.00187 -0.00028 -0.00127 -0.00362 -0.00488 -3.00676 D87 -0.00516 -0.00003 0.00007 -0.00156 -0.00149 -0.00665 D88 0.01404 0.00010 -0.00023 0.00413 0.00391 0.01795 D89 -3.00208 -0.00028 -0.00127 -0.00350 -0.00476 -3.00684 D90 3.01097 0.00034 0.00111 0.00606 0.00717 3.01814 D91 -0.00515 -0.00003 0.00007 -0.00157 -0.00150 -0.00665 D92 2.73783 0.00043 0.00251 0.00130 0.00378 2.74161 D93 -0.20562 0.00002 0.00252 -0.00951 -0.00701 -0.21263 D94 -0.25901 0.00017 0.00118 -0.00087 0.00029 -0.25872 D95 3.08072 -0.00024 0.00119 -0.01168 -0.01050 3.07023 D96 -2.75146 -0.00055 -0.00229 -0.00566 -0.00792 -2.75938 D97 0.19161 -0.00013 -0.00230 0.00541 0.00313 0.19474 D98 0.26438 -0.00014 -0.00124 0.00216 0.00093 0.26531 D99 -3.07573 0.00028 -0.00125 0.01323 0.01197 -3.06376 Item Value Threshold Converged? Maximum Force 0.005202 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.079108 0.001800 NO RMS Displacement 0.016203 0.001200 NO Predicted change in Energy=-2.901886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:16:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708469 0.497948 1.195240 2 1 0 -2.757520 0.920434 2.234653 3 1 0 -3.542285 -0.248923 1.099738 4 6 0 -2.949918 1.618963 0.189863 5 1 0 -3.213958 1.164851 -0.801200 6 1 0 -3.844555 2.200653 0.538814 7 6 0 -1.776822 2.566767 0.022433 8 1 0 -1.172415 2.565455 0.968603 9 1 0 -2.169289 3.609902 -0.111795 10 6 0 -0.893204 2.216857 -1.164237 11 1 0 -1.190254 2.842005 -2.046403 12 1 0 -1.066240 1.143488 -1.450869 13 6 0 0.582878 2.419370 -0.874949 14 1 0 0.832827 3.509639 -0.953032 15 1 0 0.793959 2.110485 0.185363 16 6 0 1.478569 1.627988 -1.814488 17 1 0 0.897389 0.795063 -2.293026 18 1 0 1.822682 2.302827 -2.642939 19 6 0 2.694774 1.041304 -1.122319 20 1 0 3.571680 1.084918 -1.822052 21 1 0 2.954474 1.660859 -0.224075 22 6 0 2.525401 -0.410089 -0.685768 23 1 0 2.581547 -1.074111 -1.589761 24 1 0 3.387605 -0.682043 -0.018823 25 6 0 1.252411 -0.612656 0.012834 26 6 0 0.126743 -1.178204 -0.690700 27 6 0 1.051158 -0.038707 1.321086 28 6 0 -1.204116 -0.956100 -0.205249 29 1 0 0.276550 -1.671660 -1.632523 30 6 0 -0.280253 0.202952 1.795583 31 1 0 1.893207 0.324548 1.879412 32 6 0 -1.411838 -0.149147 0.972512 33 1 0 -2.047314 -1.277866 -0.786813 34 1 0 -0.431327 0.741744 2.712016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123068 0.000000 3 H 1.123469 1.808669 0.000000 4 C 1.525043 2.169361 2.160502 0.000000 5 H 2.164728 3.079688 2.391677 1.121669 0.000000 6 H 2.149602 2.386729 2.531091 1.122722 1.807256 7 C 2.554106 2.926790 3.493645 1.517406 2.170047 8 H 2.585617 2.611807 3.681603 2.159120 3.043319 9 H 3.418087 3.617330 4.271236 2.159680 2.746796 10 C 3.437582 4.087645 4.268873 2.533996 2.573794 11 H 4.278765 4.947343 4.998409 3.097279 2.908395 12 H 3.180492 4.061188 3.817748 2.542896 2.243929 13 C 4.337108 4.803612 5.294916 3.775596 3.999402 14 H 5.121146 5.454898 6.122275 4.380642 4.679483 15 H 3.985866 4.269522 5.020547 3.776007 4.234493 16 C 5.278896 5.902595 6.101186 4.860967 4.822972 17 H 5.025782 5.820134 5.684316 4.652453 4.389244 18 H 6.206492 6.832289 7.021533 5.591972 5.482220 19 C 5.904350 6.404013 6.745600 5.823921 5.918741 20 H 6.992057 7.519487 7.805414 6.845747 6.862464 21 H 5.952793 6.262623 6.899828 5.919033 6.215195 22 C 5.635257 6.181295 6.326991 5.904482 5.952647 23 H 6.181575 6.863672 6.739113 6.404437 6.262799 24 H 6.326804 6.738594 7.032933 6.745545 6.899549 25 C 4.280198 4.833879 4.929783 4.761411 4.875514 26 C 3.795349 4.613127 4.187002 4.250338 4.081960 27 C 3.799820 4.032441 4.603575 4.476175 4.913641 28 C 2.517678 3.447835 2.769498 3.136063 2.982122 29 H 4.649062 5.556940 4.906417 4.955743 4.573897 30 C 2.518665 2.616184 3.365894 3.422066 4.034248 31 H 4.655490 4.702185 5.520990 5.290175 5.828801 32 C 1.466149 2.132572 2.136573 2.470717 2.849610 33 H 2.742110 3.803441 2.617772 3.187508 2.707051 34 H 2.746893 2.381382 3.641279 3.670704 4.501637 6 7 8 9 10 6 H 0.000000 7 C 2.162454 0.000000 8 H 2.730958 1.122741 0.000000 9 H 2.283811 1.122577 1.803299 0.000000 10 C 3.407509 1.520330 2.179102 2.162545 0.000000 11 H 3.760319 2.167926 3.027716 2.300192 1.121279 12 H 3.577075 2.168241 2.808399 3.015465 1.124375 13 C 4.652819 2.528874 2.549721 3.094219 1.517734 14 H 5.081039 2.941226 2.933456 3.119365 2.166812 15 H 4.652835 2.616038 2.164969 3.334275 2.163158 16 C 5.848216 3.853980 3.956281 4.487094 2.528814 17 H 5.699214 3.956222 4.249306 4.699532 2.549880 18 H 6.500121 4.486681 4.699236 4.904178 3.093540 19 C 6.845895 4.861344 4.652971 5.592670 3.775879 20 H 7.862512 5.848460 5.699666 6.500712 4.652870 21 H 6.862957 4.823546 4.389987 5.483094 3.999708 22 C 6.992275 5.279427 5.026395 6.207245 4.337815 23 H 7.519953 5.903435 5.820988 6.833360 4.804730 24 H 7.805449 6.101457 5.684632 7.022002 5.295368 25 C 5.845547 4.391478 4.110190 5.436319 3.741030 26 C 5.357199 4.261095 4.296054 5.341615 3.576446 27 C 5.440100 4.058629 3.442409 5.073143 3.878781 28 C 4.182181 3.576371 3.712181 4.667834 3.329262 29 H 6.057476 4.991942 5.178658 6.015782 4.087564 30 C 4.274872 3.312311 2.657305 4.337495 3.632087 31 H 6.183760 4.684552 3.905032 5.591273 4.539682 32 C 3.409951 2.900354 2.725142 3.984960 3.229961 33 H 4.133697 3.938178 4.314863 4.935666 3.699663 34 H 4.301319 3.517801 2.629567 4.384148 4.173083 11 12 13 14 15 11 H 0.000000 12 H 1.804162 0.000000 13 C 2.166777 2.163134 0.000000 14 H 2.394588 3.074568 1.121275 0.000000 15 H 3.074573 2.659450 1.124378 1.804185 0.000000 16 C 2.941129 2.615915 1.520290 2.167879 2.168155 17 H 2.934118 2.164825 2.179044 3.027982 2.807747 18 H 3.118389 3.333312 2.162519 2.300433 3.015719 19 C 4.380627 3.776720 2.533843 3.096478 2.542888 20 H 5.080719 4.653118 3.407449 3.759758 3.577323 21 H 4.679183 4.235426 2.573605 2.907017 2.244466 22 C 5.121868 3.987338 3.437299 4.277908 3.179631 23 H 5.456278 4.271228 4.087792 4.947141 4.060565 24 H 6.122646 5.021958 4.268279 4.996982 3.816662 25 C 4.705502 3.256165 3.229491 4.254675 2.766847 26 C 4.442352 2.718698 3.631053 4.747973 3.468161 27 C 4.966127 3.683028 3.329264 4.220194 2.444391 28 C 4.220859 2.445169 3.877582 4.964992 3.680873 29 H 4.764030 3.124283 4.171844 5.255189 4.228125 30 C 4.749059 3.470134 3.576205 4.441622 2.717613 31 H 5.590827 4.529874 3.700235 4.392260 2.695871 32 C 4.255577 2.768233 3.740224 4.704567 3.254394 33 H 4.392546 2.695632 4.538197 5.589548 4.527569 34 H 5.256388 4.230144 4.087708 4.763602 3.123900 16 17 18 19 20 16 C 0.000000 17 H 1.122735 0.000000 18 H 1.122566 1.803319 0.000000 19 C 1.517382 2.159116 2.159692 0.000000 20 H 2.162428 2.730873 2.283890 1.122717 0.000000 21 H 2.169974 3.043314 2.746631 1.121666 1.807258 22 C 2.554138 2.585748 3.418223 1.525059 2.149625 23 H 2.927183 2.612428 3.617841 2.169402 2.386573 24 H 3.493576 3.681714 4.271349 2.160473 2.531338 25 C 2.900127 2.724831 3.984769 2.470743 3.409923 26 C 3.311351 2.656149 4.336477 3.421593 4.274257 27 C 3.576643 3.712226 4.668140 3.136579 4.182689 28 C 4.057581 3.441179 5.071928 4.475711 5.439489 29 H 3.516481 2.628008 4.382695 3.669917 4.300294 30 C 4.261079 4.295831 5.341563 4.250620 5.357475 31 H 3.939006 4.315353 4.936620 3.188516 4.134764 32 C 4.390902 4.109476 5.435603 4.761276 5.845336 33 H 4.683157 3.903459 5.589583 5.289472 6.182845 34 H 4.992231 5.178685 6.016069 4.956245 6.058020 21 22 23 24 25 21 H 0.000000 22 C 2.164738 0.000000 23 H 3.079649 1.123068 0.000000 24 H 2.391427 1.123464 1.808673 0.000000 25 C 2.849916 1.466146 2.132570 2.136556 0.000000 26 C 4.034115 2.518648 2.616335 3.366128 1.442890 27 C 2.983063 2.517694 3.447780 2.769156 1.442721 28 C 4.913523 3.799780 4.032623 4.603669 2.489988 29 H 4.501187 2.746860 2.381576 3.641708 2.186548 30 C 4.082643 3.795341 4.613171 4.186701 2.488467 31 H 2.708629 2.742172 3.803317 2.617202 2.184739 32 C 4.875717 4.280167 4.834038 4.929642 2.869502 33 H 5.828436 4.655424 4.702403 5.521156 3.459787 34 H 4.574828 4.649075 5.556980 4.906006 3.457594 26 27 28 29 30 26 C 0.000000 27 C 2.490036 0.000000 28 C 1.433938 2.873599 0.000000 29 H 1.073765 3.462710 2.177501 0.000000 30 C 2.873124 1.433946 2.490031 3.946658 0.000000 31 H 3.461811 1.073652 3.947060 4.351105 2.178472 32 C 2.488465 2.489990 1.442720 3.457586 1.442881 33 H 2.178461 3.947060 1.073654 2.504125 3.461805 34 H 3.946658 2.177510 3.462703 5.020022 1.073764 31 32 33 34 31 H 0.000000 32 C 3.459794 0.000000 33 H 5.020378 2.184733 0.000000 34 H 2.504145 2.186541 4.351096 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0790423 0.6334529 0.4932120 Leave Link 202 at Fri May 8 17:16:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:16:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 442.276197327 ECS= 5.564254018 EG= 0.606899470 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 448.447350815 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 524.4553800581 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:16:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 17:16:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:16:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 17:16:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.334869734160748E-03 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.334869734160748E-03 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.30D-04 MaxDP=4.28D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.977143263412472E-03 Delta-E= -0.000642273529 Rises=F Damp=F DIIS: error= 8.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.977143263412472E-03 IErMin= 2 ErrMin= 8.28D-04 ErrMax= 8.28D-04 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.28D-03 Coeff-Com: -0.548D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.543D+00 0.154D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=3.03D-03 DE=-6.42D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.111531780771656E-02 Delta-E= -0.000138174544 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.111531780771656E-02 IErMin= 3 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 6.88D-07 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.168D+00-0.579D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.168D+00-0.578D+00 0.141D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=5.81D-04 DE=-1.38D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.111933479365689E-02 Delta-E= -0.000004016986 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.111933479365689E-02 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 6.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-01 0.233D+00-0.640D+00 0.147D+01 Coeff: -0.659D-01 0.233D+00-0.640D+00 0.147D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=6.57D-05 DE=-4.02D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.111944390232566E-02 Delta-E= -0.000000109109 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.111944390232566E-02 IErMin= 5 ErrMin= 3.72D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 9.04D-10 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-01-0.830D-01 0.235D+00-0.674D+00 0.150D+01 Coeff: 0.233D-01-0.830D-01 0.235D+00-0.674D+00 0.150D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=2.08D-05 DE=-1.09D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.111945019398263E-02 Delta-E= -0.000000006292 Rises=F Damp=F DIIS: error= 7.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.111945019398263E-02 IErMin= 6 ErrMin= 7.75D-07 ErrMax= 7.75D-07 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 9.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-02 0.263D-01-0.747D-01 0.224D+00-0.632D+00 0.146D+01 Coeff: -0.741D-02 0.263D-01-0.747D-01 0.224D+00-0.632D+00 0.146D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=5.42D-06 DE=-6.29D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.111945048297457E-02 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.111945048297457E-02 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 4.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.548D-02 0.156D-01-0.475D-01 0.145D+00-0.469D+00 Coeff-Com: 0.136D+01 Coeff: 0.154D-02-0.548D-02 0.156D-01-0.475D-01 0.145D+00-0.469D+00 Coeff: 0.136D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=7.90D-08 MaxDP=1.29D-06 DE=-2.89D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.111945049775386E-02 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.111945049775386E-02 IErMin= 8 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-04 0.349D-03-0.995D-03 0.315D-02-0.116D-01 0.638D-01 Coeff-Com: -0.430D+00 0.138D+01 Coeff: -0.982D-04 0.349D-03-0.995D-03 0.315D-02-0.116D-01 0.638D-01 Coeff: -0.430D+00 0.138D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=4.78D-07 DE=-1.48D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.111945049854967E-02 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.111945049854967E-02 IErMin= 9 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 2.94D-14 BMatP= 1.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.436D-03-0.124D-02 0.367D-02-0.101D-01 0.217D-01 Coeff-Com: 0.268D-01-0.507D+00 0.147D+01 Coeff: -0.123D-03 0.436D-03-0.124D-02 0.367D-02-0.101D-01 0.217D-01 Coeff: 0.268D-01-0.507D+00 0.147D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.51D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.111945049957285E-02 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.111945049957285E-02 IErMin=10 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 7.97D-15 BMatP= 2.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.792D-04-0.281D-03 0.791D-03-0.235D-02 0.677D-02-0.188D-01 Coeff-Com: 0.380D-01 0.109D+00-0.952D+00 0.182D+01 Coeff: 0.792D-04-0.281D-03 0.791D-03-0.235D-02 0.677D-02-0.188D-01 Coeff: 0.380D-01 0.109D+00-0.952D+00 0.182D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.83D-07 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.111945050025497E-02 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.41D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.111945050025497E-02 IErMin=11 ErrMin= 5.41D-09 ErrMax= 5.41D-09 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 7.97D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04 0.634D-04-0.181D-03 0.544D-03-0.158D-02 0.470D-02 Coeff-Com: -0.144D-01 0.314D-01 0.879D-01-0.734D+00 0.163D+01 Coeff: -0.178D-04 0.634D-04-0.181D-03 0.544D-03-0.158D-02 0.470D-02 Coeff: -0.144D-01 0.314D-01 0.879D-01-0.734D+00 0.163D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=5.43D-09 MaxDP=9.33D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.43D-09 MaxDP=9.33D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.111945050025E-02 A.U. after 12 cycles Convg = 0.5426D-08 -V/T = 1.0000 KE=-1.240510834082D+02 PE=-8.736256412588D+02 EE= 4.732202251584D+02 Leave Link 502 at Fri May 8 17:16:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:16:34 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 17:16:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:16:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.28560893D-03 2.24983797D-01-1.25995529D-01 Cartesian Forces: Max 0.061563348 RMS 0.016885417 Leave Link 716 at Fri May 8 17:16:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:16:35 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 198.7070563636 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:16:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.323D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:16:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:16:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. 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= -231.039670938648 Leave Link 401 at Fri May 8 17:16:36 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 17:16:38 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 -0.000009 CU -0.000023 UV -0.000012 TOTAL -230.593918 ITN= 1 MaxIt= 64 E= -230.5938737354 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5939294240 DE=-5.57D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5939374096 DE=-7.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5939392996 DE=-1.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5939398670 DE=-5.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5939400551 DE=-1.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5939401194 DE=-6.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5939401420 DE=-2.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5939401500 DE=-8.03D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7501769480 ( 1) 0.9226061 ( 17)-0.1503239 ( 3)-0.1147815 ( 31)-0.1056904 ( 7) 0.0997745 ( 6) 0.0959264 ( 36) 0.0937085 ( 64)-0.0930190 ( 20)-0.0921368 ( 22)-0.0919782 ( 14)-0.0907079 ( 11)-0.0895219 ( 52)-0.0818363 ( 47)-0.0817804 ( 101)-0.0442345 ( 60)-0.0431045 ( 29)-0.0422071 ( 67) 0.0409123 ( 69)-0.0379252 ( 40)-0.0364752 ( 42)-0.0295327 ( 78) 0.0257893 ( 105) 0.0251839 ( 59) 0.0246257 ( 142)-0.0238503 ( 58) 0.0238452 ( 125)-0.0216349 ( 123)-0.0213295 ( 53) 0.0158780 ( 13) 0.0154872 ( 51)-0.0134843 ( 163) 0.0122706 ( 57) 0.0121948 ( 84) 0.0120368 ( 151)-0.0112897 ( 135) 0.0111145 ( 149)-0.0111083 ( 166) 0.0110582 ( 168) 0.0109731 ( 171) 0.0108020 ( 98) 0.0107691 ( 70) 0.0107580 ( 50)-0.0103028 ( 133) 0.0099571 ( 145) 0.0097233 ( 110) 0.0093960 ( 116)-0.0092794 ( 91) 0.0092062 ( 131) 0.0091542 ( 146) 0.0088358 ( ( 2) EIGENVALUE -230.5939401529 ( 5) 0.4621725 ( 4) 0.4606197 ( 2) 0.4069264 ( 9)-0.4018468 ( 24) 0.2168242 ( 21) 0.1739631 ( 30) 0.1559416 ( 25)-0.1530956 ( 49) 0.1483761 ( 19)-0.1250103 ( 45) 0.1186917 ( 34)-0.1148369 ( 12) 0.1141150 ( 61) 0.0687305 ( 99)-0.0659554 ( 76) 0.0597702 ( 79)-0.0595163 ( 81)-0.0584923 ( 112)-0.0578039 ( 96)-0.0515327 ( 90)-0.0515077 ( 95)-0.0468501 ( 150) 0.0401316 ( 54) 0.0324523 ( 94)-0.0321271 ( 87)-0.0318475 ( 127) 0.0315167 ( 118) 0.0287654 ( 148)-0.0282501 ( 88)-0.0281392 ( 92)-0.0276896 ( 154) 0.0268599 ( 143)-0.0246817 ( 124) 0.0193801 ( 156)-0.0187162 ( 164)-0.0175167 ( 141) 0.0174051 ( 85)-0.0166109 ( 108)-0.0165321 ( 106)-0.0134554 ( 74) 0.0133151 ( 75) 0.0113277 ( 139)-0.0101755 ( 66)-0.0101678 ( 137)-0.0101249 ( 172)-0.0092576 ( 173)-0.0091660 ( 120)-0.0089834 ( 152) 0.0088095 ( 37)-0.0086227 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.183790D+01 2 0.102719D-08 0.143807D+01 3 -0.407037D-08 0.376011D-05 0.142626D+01 4 -0.175844D-05 0.270361D-07 -0.122274D-08 0.584709D+00 5 0.110145D-05 -0.110383D-07 0.156890D-07 -0.643612D-05 0.577146D+00 6 0.269433D-09 0.311374D-06 0.180319D-05 -0.418501D-07 -0.630168D-07 6 6 0.135924D+00 MCSCF converged. Leave Link 510 at Fri May 8 17:16:58 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 17:16:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 418183 TIMES. Leave Link 702 at Fri May 8 17:17:01 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= 861779 KCalc= 0 KAssym= 615205 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 17:17:08 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.18260350D-03 1.86520491D-01-1.04450520D-01 Cartesian Forces: Max 0.016177870 RMS 0.003274589 Leave Link 716 at Fri May 8 17:17:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:17:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.611694310 ECS= 2.166242963 EG= 0.210768121 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.988705395 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 118.2731272295 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:17:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:17:09 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 17:17:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:17:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.627332233526943E-01 DIIS: error= 4.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.627332233526943E-01 IErMin= 1 ErrMin= 4.63D-04 ErrMax= 4.63D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.28D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.37D-04 MaxDP=1.20D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.626848688147135E-01 Delta-E= -0.000048354538 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.626848688147135E-01 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 1.28D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.561D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.560D+00 0.156D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=9.57D-04 DE=-4.84D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.626722489997746E-01 Delta-E= -0.000012619815 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.626722489997746E-01 IErMin= 3 ErrMin= 4.40D-05 ErrMax= 4.40D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00-0.878D+00 0.161D+01 Coeff: 0.269D+00-0.878D+00 0.161D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=5.35D-05 MaxDP=2.84D-04 DE=-1.26D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.626714614632817E-01 Delta-E= -0.000000787536 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.626714614632817E-01 IErMin= 4 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D+00 0.446D+00-0.922D+00 0.161D+01 Coeff: -0.133D+00 0.446D+00-0.922D+00 0.161D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=4.03D-05 DE=-7.88D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.626714376988531E-01 Delta-E= -0.000000023764 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.626714376988531E-01 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 7.98D-11 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-01-0.145D+00 0.304D+00-0.604D+00 0.140D+01 Coeff: 0.429D-01-0.145D+00 0.304D+00-0.604D+00 0.140D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=5.63D-06 DE=-2.38D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.626714372012600E-01 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.626714372012600E-01 IErMin= 6 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 4.40D-12 BMatP= 7.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.506D-01-0.107D+00 0.217D+00-0.614D+00 0.147D+01 Coeff: -0.150D-01 0.506D-01-0.107D+00 0.217D+00-0.614D+00 0.147D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=1.81D-06 DE=-4.98D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.626714371675661E-01 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.626714371675661E-01 IErMin= 7 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D-01 BMatC= 4.10D-13 BMatP= 4.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-02-0.158D-01 0.333D-01-0.685D-01 0.208D+00-0.694D+00 Coeff-Com: 0.153D+01 Coeff: 0.467D-02-0.158D-01 0.333D-01-0.685D-01 0.208D+00-0.694D+00 Coeff: 0.153D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=8.93D-07 DE=-3.37D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.626714371631749E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.626714371631749E-01 IErMin= 8 ErrMin= 4.06D-08 ErrMax= 4.06D-08 EMaxC= 1.00D-01 BMatC= 6.55D-14 BMatP= 4.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-03 0.262D-02-0.556D-02 0.117D-01-0.395D-01 0.183D+00 Coeff-Com: -0.710D+00 0.156D+01 Coeff: -0.777D-03 0.262D-02-0.556D-02 0.117D-01-0.395D-01 0.183D+00 Coeff: -0.710D+00 0.156D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=6.13D-08 MaxDP=4.51D-07 DE=-4.39D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.626714371619812E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.626714371619812E-01 IErMin= 9 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 6.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-03 0.158D-02-0.332D-02 0.668D-02-0.166D-01 0.146D-01 Coeff-Com: 0.227D+00-0.134D+01 0.211D+01 Coeff: -0.468D-03 0.158D-02-0.332D-02 0.668D-02-0.166D-01 0.146D-01 Coeff: 0.227D+00-0.134D+01 0.211D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=3.41D-07 DE=-1.19D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.626714371618675E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.03D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.626714371618675E-01 IErMin=10 ErrMin= 4.03D-09 ErrMax= 4.03D-09 EMaxC= 1.00D-01 BMatC= 1.19D-15 BMatP= 1.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.576D-03 0.122D-02-0.246D-02 0.641D-02-0.137D-01 Coeff-Com: -0.151D-01 0.274D+00-0.705D+00 0.146D+01 Coeff: 0.170D-03-0.576D-03 0.122D-02-0.246D-02 0.641D-02-0.137D-01 Coeff: -0.151D-01 0.274D+00-0.705D+00 0.146D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=7.77D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.626714371618391E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.65D-10 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.626714371618391E-01 IErMin=11 ErrMin= 8.65D-10 ErrMax= 8.65D-10 EMaxC= 1.00D-01 BMatC= 6.85D-17 BMatP= 1.19D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-04 0.129D-03-0.273D-03 0.556D-03-0.147D-02 0.360D-02 Coeff-Com: -0.829D-03-0.525D-01 0.175D+00-0.559D+00 0.143D+01 Coeff: -0.382D-04 0.129D-03-0.273D-03 0.556D-03-0.147D-02 0.360D-02 Coeff: -0.829D-03-0.525D-01 0.175D+00-0.559D+00 0.143D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.69D-09 MaxDP=1.11D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=1.69D-09 MaxDP=1.11D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.626714371618E-01 A.U. after 12 cycles Convg = 0.1691D-08 -V/T = 1.0013 KE=-4.945421982161D+01 PE=-1.664604122932D+02 EE= 9.770417632249D+01 Leave Link 502 at Fri May 8 17:17:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:17:09 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 17:17:10 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 17:17:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.48926602D-03 1.97578289D-01-1.10652625D-01 Cartesian Forces: Max 0.078610104 RMS 0.019024176 Leave Link 716 at Fri May 8 17:17:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.062671437162 ONIOM: gridpoint 2 method: high system: model energy: -230.593940152887 ONIOM: gridpoint 3 method: low system: real energy: -0.001119450500 ONIOM: extrapolated energy = -230.657731040549 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-5.97894642D-03 2.13925999D-01-1.19793425D-01 ONIOM: Dipole moment (Debye): X= -0.0152 Y= 0.5437 Z= -0.3045 Tot= 0.6234 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:17:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.97894642D-03 2.13925999D-01-1.19793425D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900049 -0.000144186 0.000764702 2 1 -0.000235202 0.000184208 0.000452497 3 1 -0.000482545 -0.000236882 0.000358649 4 6 -0.001771538 0.000494038 -0.000684680 5 1 -0.000309133 0.000098002 -0.000256087 6 1 -0.000085447 -0.000073691 -0.000255019 7 6 0.000363038 0.001464504 0.000285470 8 1 0.000200963 0.000242266 0.000144204 9 1 0.000281422 -0.000114120 0.000067555 10 6 0.000079094 0.000628602 -0.000896454 11 1 0.000076874 -0.000284792 -0.000187627 12 1 0.000265931 0.000158368 0.000038985 13 6 -0.000145426 0.001101940 -0.000054099 14 1 -0.000072553 0.000010753 0.000345077 15 1 -0.000277891 0.000047569 -0.000147483 16 6 -0.000414564 0.000498182 -0.001398844 17 1 -0.000206294 -0.000009140 -0.000283914 18 1 -0.000272295 -0.000128135 0.000062503 19 6 0.001742652 0.000904517 -0.000103558 20 1 0.000085938 0.000180406 0.000194081 21 1 0.000302595 0.000281909 0.000046283 22 6 0.000925737 -0.000683095 -0.000298608 23 1 0.000236995 -0.000275617 -0.000399057 24 1 0.000504614 -0.000413217 0.000003357 25 6 -0.002384988 -0.000470696 0.001454496 26 6 -0.000552301 0.000168895 0.000970328 27 6 -0.001029653 -0.000705137 0.000129256 28 6 0.001058501 -0.000427576 0.000508400 29 1 0.000062646 -0.000133483 -0.000004625 30 6 0.000569575 -0.000716940 -0.000662735 31 1 0.000093667 -0.000090601 0.000061265 32 6 0.002434310 -0.001385688 -0.000420462 33 1 -0.000088234 -0.000104947 0.000049136 34 1 -0.000056437 -0.000066214 0.000117007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434310 RMS 0.000644376 Leave Link 716 at Fri May 8 17:17:10 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 0.003199684 RMS 0.000594262 Search for a local minimum. Step number 3 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59426D-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= -1.72D-04 DEPred=-2.90D-04 R= 5.92D-01 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3555D-01 Trust test= 5.92D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00450 0.00497 0.00522 0.00704 0.00985 Eigenvalues --- 0.01053 0.01780 0.01791 0.01972 0.02015 Eigenvalues --- 0.02089 0.02112 0.02125 0.02132 0.02231 Eigenvalues --- 0.02880 0.03467 0.03598 0.03736 0.03753 Eigenvalues --- 0.04348 0.04699 0.04718 0.04853 0.04913 Eigenvalues --- 0.04914 0.05142 0.05418 0.05881 0.06484 Eigenvalues --- 0.06725 0.08122 0.08386 0.08403 0.08442 Eigenvalues --- 0.08471 0.08583 0.08587 0.08667 0.09289 Eigenvalues --- 0.09369 0.10659 0.12246 0.12283 0.12290 Eigenvalues --- 0.12577 0.12597 0.13339 0.15812 0.15825 Eigenvalues --- 0.15854 0.15905 0.15959 0.19836 0.21925 Eigenvalues --- 0.21928 0.21959 0.22487 0.23067 0.23659 Eigenvalues --- 0.23861 0.28176 0.29186 0.29563 0.30065 Eigenvalues --- 0.30155 0.30188 0.30964 0.31156 0.31189 Eigenvalues --- 0.31250 0.31276 0.31284 0.31285 0.31289 Eigenvalues --- 0.31299 0.31335 0.31339 0.31344 0.31379 Eigenvalues --- 0.31387 0.31440 0.31451 0.31488 0.35371 Eigenvalues --- 0.36406 0.36486 0.36491 0.36496 0.41160 Eigenvalues --- 0.41189 0.44198 0.45668 0.45672 0.47967 Eigenvalues --- 0.533071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.13519862D-04. DIIS coeffs: 0.70082 0.29918 Iteration 1 RMS(Cart)= 0.01404301 RMS(Int)= 0.00005118 Iteration 2 RMS(Cart)= 0.00008088 RMS(Int)= 0.00002272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12229 0.00050 -0.00012 0.00134 0.00122 2.12351 R2 2.12305 0.00049 -0.00040 0.00187 0.00147 2.12452 R3 2.88191 0.00320 0.00303 0.00136 0.00438 2.88629 R4 2.77062 0.00296 0.00415 -0.00249 0.00169 2.77231 R5 2.11965 0.00026 0.00004 0.00049 0.00053 2.12017 R6 2.12164 -0.00005 -0.00030 0.00051 0.00020 2.12184 R7 2.86748 0.00257 0.00165 0.00219 0.00385 2.87133 R8 2.12167 0.00023 -0.00001 0.00052 0.00051 2.12218 R9 2.12136 -0.00021 -0.00018 -0.00009 -0.00027 2.12109 R10 2.87301 0.00122 0.00062 0.00137 0.00195 2.87496 R11 2.11891 -0.00003 -0.00010 0.00014 0.00004 2.11895 R12 2.12476 -0.00020 -0.00036 0.00030 -0.00007 2.12469 R13 2.86810 0.00027 0.00039 -0.00051 -0.00012 2.86798 R14 2.11890 -0.00003 -0.00010 0.00014 0.00004 2.11894 R15 2.12477 -0.00020 -0.00037 0.00030 -0.00007 2.12470 R16 2.87293 0.00126 0.00067 0.00135 0.00198 2.87491 R17 2.12166 0.00023 -0.00001 0.00053 0.00052 2.12218 R18 2.12134 -0.00021 -0.00018 -0.00009 -0.00027 2.12108 R19 2.86744 0.00259 0.00169 0.00217 0.00386 2.87130 R20 2.12163 -0.00005 -0.00030 0.00051 0.00021 2.12184 R21 2.11964 0.00026 0.00004 0.00049 0.00053 2.12017 R22 2.88194 0.00320 0.00302 0.00136 0.00438 2.88632 R23 2.12229 0.00050 -0.00012 0.00134 0.00121 2.12351 R24 2.12304 0.00049 -0.00040 0.00189 0.00148 2.12452 R25 2.77061 0.00296 0.00416 -0.00250 0.00168 2.77230 R26 2.72667 -0.00053 0.00085 -0.00255 -0.00172 2.72495 R27 2.72635 -0.00052 0.00085 -0.00266 -0.00179 2.72456 R28 2.70975 -0.00093 0.00055 -0.00253 -0.00197 2.70778 R29 2.02912 0.00007 0.00053 -0.00093 -0.00040 2.02872 R30 2.70976 -0.00093 0.00056 -0.00255 -0.00198 2.70779 R31 2.02891 0.00007 0.00053 -0.00094 -0.00041 2.02850 R32 2.72635 -0.00053 0.00085 -0.00268 -0.00180 2.72455 R33 2.02891 0.00007 0.00053 -0.00094 -0.00041 2.02850 R34 2.72665 -0.00052 0.00084 -0.00254 -0.00171 2.72494 R35 2.02912 0.00007 0.00053 -0.00093 -0.00040 2.02872 A1 1.87166 -0.00009 -0.00063 -0.00195 -0.00258 1.86908 A2 1.90360 -0.00030 -0.00053 -0.00020 -0.00074 1.90286 A3 1.92331 -0.00006 0.00093 -0.00184 -0.00088 1.92243 A4 1.89138 -0.00009 -0.00001 -0.00151 -0.00149 1.88989 A5 1.92842 -0.00020 -0.00005 -0.00118 -0.00125 1.92716 A6 1.94367 0.00071 0.00023 0.00637 0.00658 1.95025 A7 1.89880 -0.00010 0.00011 0.00100 0.00109 1.89989 A8 1.87770 -0.00007 -0.00103 0.00020 -0.00080 1.87690 A9 1.99268 0.00051 0.00343 -0.00211 0.00130 1.99398 A10 1.87213 -0.00008 -0.00063 -0.00165 -0.00228 1.86985 A11 1.91492 -0.00009 -0.00025 0.00096 0.00076 1.91568 A12 1.90362 -0.00020 -0.00189 0.00157 -0.00035 1.90327 A13 1.89913 -0.00009 0.00057 -0.00050 0.00008 1.89921 A14 1.90004 0.00017 -0.00121 0.00331 0.00208 1.90212 A15 1.97326 0.00027 0.00228 -0.00313 -0.00083 1.97243 A16 1.86509 -0.00006 -0.00063 -0.00026 -0.00090 1.86419 A17 1.92264 -0.00017 0.00049 -0.00116 -0.00069 1.92196 A18 1.90047 -0.00013 -0.00169 0.00195 0.00028 1.90075 A19 1.90900 0.00043 0.00008 0.00372 0.00384 1.91284 A20 1.90630 0.00002 0.00010 -0.00161 -0.00153 1.90477 A21 1.96684 -0.00030 0.00082 -0.00214 -0.00137 1.96547 A22 1.86597 -0.00011 -0.00077 0.00082 0.00005 1.86602 A23 1.91051 0.00023 -0.00040 0.00310 0.00270 1.91321 A24 1.90248 -0.00026 0.00009 -0.00379 -0.00368 1.89881 A25 1.91056 0.00023 -0.00041 0.00309 0.00269 1.91325 A26 1.90252 -0.00027 0.00006 -0.00378 -0.00370 1.89882 A27 1.96680 -0.00029 0.00085 -0.00215 -0.00136 1.96545 A28 1.86601 -0.00011 -0.00078 0.00080 0.00002 1.86603 A29 1.90899 0.00042 0.00008 0.00374 0.00385 1.91284 A30 1.90623 0.00002 0.00012 -0.00159 -0.00150 1.90473 A31 1.92262 -0.00017 0.00049 -0.00114 -0.00067 1.92195 A32 1.90049 -0.00014 -0.00169 0.00194 0.00027 1.90076 A33 1.97314 0.00028 0.00229 -0.00308 -0.00077 1.97237 A34 1.86514 -0.00006 -0.00064 -0.00029 -0.00093 1.86421 A35 1.89916 -0.00010 0.00056 -0.00053 0.00005 1.89921 A36 1.90010 0.00016 -0.00121 0.00330 0.00207 1.90216 A37 1.90361 -0.00020 -0.00188 0.00154 -0.00036 1.90326 A38 1.91486 -0.00009 -0.00023 0.00099 0.00080 1.91565 A39 1.99273 0.00051 0.00342 -0.00211 0.00129 1.99402 A40 1.87215 -0.00009 -0.00063 -0.00166 -0.00229 1.86986 A41 1.87771 -0.00007 -0.00104 0.00019 -0.00082 1.87689 A42 1.89880 -0.00010 0.00010 0.00102 0.00111 1.89991 A43 1.90364 -0.00031 -0.00055 -0.00019 -0.00076 1.90288 A44 1.89133 -0.00008 0.00000 -0.00150 -0.00147 1.88986 A45 1.94369 0.00070 0.00023 0.00638 0.00658 1.95027 A46 1.87167 -0.00009 -0.00062 -0.00197 -0.00260 1.86908 A47 1.92331 -0.00006 0.00093 -0.00184 -0.00088 1.92243 A48 1.92840 -0.00020 -0.00003 -0.00119 -0.00125 1.92716 A49 2.09346 0.00002 0.00025 0.00040 0.00071 2.09417 A50 2.09235 0.00015 -0.00039 0.00207 0.00168 2.09404 A51 2.08202 -0.00018 -0.00042 -0.00070 -0.00117 2.08084 A52 2.09242 0.00009 0.00021 -0.00078 -0.00062 2.09180 A53 2.09319 -0.00007 0.00010 -0.00033 -0.00020 2.09299 A54 2.09164 -0.00005 -0.00059 0.00125 0.00070 2.09234 A55 2.09050 -0.00003 0.00048 -0.00209 -0.00164 2.08887 A56 2.09065 -0.00002 -0.00013 0.00012 0.00000 2.09064 A57 2.09337 -0.00001 -0.00047 0.00101 0.00054 2.09391 A58 2.09051 -0.00003 0.00048 -0.00208 -0.00164 2.08888 A59 2.09336 -0.00001 -0.00048 0.00104 0.00056 2.09392 A60 2.09064 -0.00002 -0.00012 0.00011 -0.00001 2.09063 A61 2.09242 0.00009 0.00021 -0.00077 -0.00062 2.09181 A62 2.09165 -0.00006 -0.00058 0.00123 0.00068 2.09233 A63 2.09319 -0.00007 0.00009 -0.00032 -0.00019 2.09300 A64 2.09233 0.00015 -0.00039 0.00208 0.00168 2.09401 A65 2.09349 0.00002 0.00025 0.00041 0.00071 2.09420 A66 2.08202 -0.00018 -0.00041 -0.00070 -0.00117 2.08085 D1 -2.84062 0.00022 0.00478 -0.01678 -0.01201 -2.85263 D2 -0.81787 0.00003 0.00354 -0.01809 -0.01456 -0.83242 D3 1.29733 0.00005 0.00260 -0.01731 -0.01473 1.28260 D4 -0.80847 -0.00010 0.00374 -0.02003 -0.01630 -0.82477 D5 1.21428 -0.00029 0.00251 -0.02135 -0.01885 1.19543 D6 -2.95370 -0.00026 0.00156 -0.02056 -0.01903 -2.97273 D7 1.31615 0.00004 0.00382 -0.01848 -0.01470 1.30145 D8 -2.94429 -0.00015 0.00259 -0.01979 -0.01724 -2.96153 D9 -0.82909 -0.00013 0.00164 -0.01901 -0.01742 -0.84651 D10 2.95912 -0.00003 -0.00088 0.00390 0.00301 2.96213 D11 -0.37106 -0.00014 -0.00420 0.01469 0.01047 -0.36058 D12 0.89386 0.00025 -0.00065 0.00818 0.00751 0.90137 D13 -2.43632 0.00013 -0.00398 0.01897 0.01498 -2.42134 D14 -1.20911 0.00002 -0.00076 0.00665 0.00587 -1.20324 D15 1.74389 -0.00009 -0.00408 0.01744 0.01334 1.75723 D16 -0.46030 0.00001 0.00126 0.00575 0.00699 -0.45331 D17 -2.48694 0.00004 0.00237 0.00452 0.00687 -2.48007 D18 1.68179 -0.00009 0.00388 0.00177 0.00560 1.68739 D19 -2.59675 -0.00016 -0.00115 0.00521 0.00406 -2.59270 D20 1.65979 -0.00013 -0.00004 0.00399 0.00394 1.66373 D21 -0.45466 -0.00026 0.00147 0.00124 0.00267 -0.45200 D22 1.64048 0.00011 0.00084 0.00574 0.00658 1.64706 D23 -0.38616 0.00014 0.00195 0.00451 0.00646 -0.37970 D24 -2.50061 0.00001 0.00346 0.00176 0.00519 -2.49543 D25 1.68660 0.00012 0.00107 0.00213 0.00320 1.68979 D26 -0.35010 0.00001 0.00189 -0.00005 0.00183 -0.34826 D27 -2.46728 0.00052 0.00116 0.00730 0.00846 -2.45881 D28 -2.46764 0.00008 0.00378 -0.00156 0.00222 -2.46542 D29 1.77886 -0.00004 0.00461 -0.00374 0.00086 1.77971 D30 -0.33832 0.00047 0.00388 0.00362 0.00749 -0.33084 D31 -0.42762 -0.00017 0.00231 -0.00139 0.00091 -0.42671 D32 -2.46431 -0.00029 0.00313 -0.00357 -0.00045 -2.46477 D33 1.70169 0.00023 0.00240 0.00378 0.00618 1.70787 D34 -1.37592 -0.00019 -0.01065 0.01451 0.00383 -1.37209 D35 0.65954 -0.00034 -0.01179 0.01507 0.00326 0.66280 D36 2.77880 -0.00070 -0.01103 0.00899 -0.00209 2.77671 D37 0.75254 0.00032 -0.01029 0.02004 0.00974 0.76228 D38 2.78800 0.00016 -0.01142 0.02060 0.00917 2.79717 D39 -1.37592 -0.00019 -0.01067 0.01451 0.00382 -1.37211 D40 2.78791 0.00017 -0.01138 0.02061 0.00922 2.79713 D41 -1.45981 0.00001 -0.01252 0.02117 0.00865 -1.45116 D42 0.65945 -0.00034 -0.01177 0.01509 0.00330 0.66275 D43 -0.33971 0.00048 0.00385 0.00399 0.00783 -0.33187 D44 1.70037 0.00023 0.00237 0.00413 0.00649 1.70686 D45 -2.46859 0.00053 0.00114 0.00766 0.00880 -2.45980 D46 -2.46905 0.00008 0.00374 -0.00117 0.00257 -2.46649 D47 -0.42898 -0.00017 0.00227 -0.00104 0.00122 -0.42776 D48 1.68524 0.00013 0.00103 0.00250 0.00353 1.68877 D49 1.77744 -0.00004 0.00457 -0.00335 0.00121 1.77865 D50 -2.46567 -0.00029 0.00309 -0.00321 -0.00014 -2.46580 D51 -0.35145 0.00001 0.00186 0.00032 0.00217 -0.34927 D52 -2.50089 0.00001 0.00346 0.00187 0.00529 -2.49561 D53 -0.45497 -0.00025 0.00148 0.00133 0.00277 -0.45219 D54 1.68146 -0.00009 0.00389 0.00191 0.00575 1.68720 D55 1.64030 0.00011 0.00084 0.00580 0.00663 1.64693 D56 -2.59696 -0.00016 -0.00114 0.00526 0.00412 -2.59284 D57 -0.46054 0.00001 0.00127 0.00585 0.00709 -0.45344 D58 -0.38645 0.00014 0.00195 0.00463 0.00658 -0.37987 D59 1.65948 -0.00013 -0.00002 0.00410 0.00407 1.66354 D60 -2.48728 0.00004 0.00239 0.00468 0.00704 -2.48024 D61 1.29800 0.00005 0.00261 -0.01745 -0.01487 1.28313 D62 -2.95303 -0.00027 0.00157 -0.02072 -0.01917 -2.97221 D63 -0.82846 -0.00013 0.00167 -0.01916 -0.01754 -0.84600 D64 -0.81724 0.00003 0.00355 -0.01819 -0.01465 -0.83189 D65 1.21492 -0.00029 0.00251 -0.02146 -0.01895 1.19596 D66 -2.94369 -0.00015 0.00261 -0.01990 -0.01732 -2.96102 D67 -2.84001 0.00022 0.00479 -0.01687 -0.01210 -2.85211 D68 -0.80786 -0.00010 0.00375 -0.02014 -0.01640 -0.82426 D69 1.31672 0.00004 0.00385 -0.01858 -0.01477 1.30195 D70 1.74295 -0.00009 -0.00420 0.01762 0.01340 1.75635 D71 -1.20999 0.00002 -0.00087 0.00686 0.00596 -1.20403 D72 -0.37206 -0.00014 -0.00428 0.01486 0.01056 -0.36150 D73 2.95819 -0.00002 -0.00096 0.00410 0.00312 2.96131 D74 -2.43733 0.00013 -0.00407 0.01917 0.01508 -2.42225 D75 0.89292 0.00025 -0.00075 0.00841 0.00764 0.90056 D76 -2.75925 0.00069 0.00236 0.00494 0.00730 -2.75195 D77 0.26529 0.00035 -0.00032 0.00644 0.00612 0.27141 D78 0.19480 0.00062 -0.00094 0.01593 0.01499 0.20979 D79 -3.06384 0.00028 -0.00362 0.01744 0.01381 -3.05003 D80 2.74148 -0.00080 -0.00112 -0.01214 -0.01325 2.72823 D81 -0.25894 -0.00034 -0.00012 -0.00455 -0.00467 -0.26360 D82 -0.21269 -0.00071 0.00210 -0.02294 -0.02083 -0.23352 D83 3.07008 -0.00025 0.00310 -0.01535 -0.01225 3.05783 D84 0.01789 0.00010 -0.00117 0.00703 0.00585 0.02374 D85 3.01799 -0.00036 -0.00218 -0.00051 -0.00269 3.01530 D86 -3.00676 0.00043 0.00146 0.00563 0.00709 -2.99967 D87 -0.00665 -0.00002 0.00045 -0.00191 -0.00145 -0.00811 D88 0.01795 0.00010 -0.00117 0.00706 0.00588 0.02383 D89 -3.00684 0.00044 0.00143 0.00574 0.00716 -2.99968 D90 3.01814 -0.00036 -0.00215 -0.00062 -0.00276 3.01538 D91 -0.00665 -0.00002 0.00045 -0.00193 -0.00148 -0.00813 D92 2.74161 -0.00079 -0.00113 -0.01208 -0.01319 2.72842 D93 -0.21263 -0.00071 0.00210 -0.02292 -0.02081 -0.23344 D94 -0.25872 -0.00034 -0.00009 -0.00463 -0.00471 -0.26343 D95 3.07023 -0.00025 0.00314 -0.01547 -0.01233 3.05790 D96 -2.75938 0.00069 0.00237 0.00488 0.00724 -2.75213 D97 0.19474 0.00062 -0.00094 0.01590 0.01496 0.20970 D98 0.26531 0.00035 -0.00028 0.00630 0.00602 0.27133 D99 -3.06376 0.00028 -0.00358 0.01732 0.01374 -3.05002 Item Value Threshold Converged? Maximum Force 0.003200 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.050491 0.001800 NO RMS Displacement 0.014045 0.001200 NO Predicted change in Energy=-1.276585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:17:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.700093 0.503718 1.198105 2 1 0 -2.742883 0.937382 2.233883 3 1 0 -3.538902 -0.240382 1.116554 4 6 0 -2.946519 1.616831 0.181698 5 1 0 -3.204582 1.154171 -0.807299 6 1 0 -3.847960 2.192915 0.522694 7 6 0 -1.780303 2.575835 0.011530 8 1 0 -1.175608 2.582291 0.957816 9 1 0 -2.179766 3.615784 -0.125535 10 6 0 -0.892795 2.228440 -1.174298 11 1 0 -1.189641 2.848003 -2.060488 12 1 0 -1.059177 1.152908 -1.456586 13 6 0 0.581723 2.434123 -0.879653 14 1 0 0.831403 3.524925 -0.951165 15 1 0 0.786468 2.120474 0.180463 16 6 0 1.481461 1.642211 -1.816574 17 1 0 0.899691 0.813210 -2.301808 18 1 0 1.832708 2.318042 -2.641023 19 6 0 2.691286 1.047032 -1.116046 20 1 0 3.575090 1.094830 -1.806948 21 1 0 2.945386 1.660052 -0.211388 22 6 0 2.516834 -0.409896 -0.692011 23 1 0 2.566121 -1.065162 -1.603561 24 1 0 3.384254 -0.692209 -0.034881 25 6 0 1.248951 -0.622070 0.014850 26 6 0 0.122842 -1.193994 -0.680918 27 6 0 1.053479 -0.060114 1.328134 28 6 0 -1.205386 -0.973353 -0.190693 29 1 0 0.270304 -1.690328 -1.621355 30 6 0 -0.275473 0.186523 1.803796 31 1 0 1.897804 0.297830 1.886038 32 6 0 -1.407955 -0.155627 0.979346 33 1 0 -2.050652 -1.297664 -0.767421 34 1 0 -0.424036 0.722785 2.721874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123713 0.000000 3 H 1.124249 1.808092 0.000000 4 C 1.527361 2.171309 2.161970 0.000000 5 H 2.167774 3.083659 2.399533 1.121948 0.000000 6 H 2.151085 2.392849 2.523712 1.122830 1.806047 7 C 2.558836 2.924028 3.499261 1.519442 2.172597 8 H 2.588872 2.605844 3.684812 2.161156 3.044978 9 H 3.421654 3.613557 4.273178 2.162895 2.752197 10 C 3.445183 4.087218 4.283102 2.535857 2.575481 11 H 4.289005 4.950217 5.015052 3.103192 2.915396 12 H 3.187701 4.062127 3.835537 2.541900 2.241503 13 C 4.337494 4.794512 5.302581 3.773979 3.997451 14 H 5.120402 5.442006 6.128014 4.381426 4.682984 15 H 3.975626 4.251183 5.015848 3.766809 4.223493 16 C 5.279190 5.894749 6.111582 4.858059 4.818279 17 H 5.030271 5.818613 5.700558 4.648326 4.381194 18 H 6.211036 6.826930 7.036982 5.594681 5.485566 19 C 5.892151 6.384688 6.742193 5.813230 5.904918 20 H 6.982670 7.501326 7.806314 6.838024 6.853231 21 H 5.932555 6.233619 6.886296 5.905161 6.199446 22 C 5.623483 6.167710 6.322308 5.892301 5.932470 23 H 6.167960 6.849941 6.734285 6.385095 6.233818 24 H 6.322165 6.733845 7.032783 6.742200 6.886110 25 C 4.273457 4.826048 4.927776 4.758412 4.864660 26 C 3.792349 4.609903 4.189110 4.250391 4.074506 27 C 3.797909 4.028368 4.600785 4.486250 4.915856 28 C 2.518858 3.448677 2.773344 3.143131 2.983848 29 H 4.646123 5.554009 4.910045 4.953408 4.563847 30 C 2.519177 2.614742 3.362219 3.436782 4.041515 31 H 4.653633 4.697447 5.517205 5.302076 5.832815 32 C 1.467042 2.133206 2.137041 2.478917 2.852287 33 H 2.744092 3.805580 2.623374 3.193382 2.710099 34 H 2.747780 2.379336 3.634161 3.689815 4.513601 6 7 8 9 10 6 H 0.000000 7 C 2.164052 0.000000 8 H 2.735400 1.123012 0.000000 9 H 2.286401 1.122431 1.802801 0.000000 10 C 3.407939 1.521362 2.179703 2.163544 0.000000 11 H 3.764124 2.171685 3.030010 2.305185 1.121298 12 H 3.574420 2.167974 2.808208 3.015490 1.124340 13 C 4.652618 2.528529 2.546853 3.096909 1.517671 14 H 5.083596 2.940844 2.925895 3.123629 2.168760 15 H 4.647612 2.612318 2.160393 3.335886 2.160314 16 C 5.846211 3.853923 3.954871 4.489899 2.528492 17 H 5.693996 3.954839 4.249902 4.698259 2.546990 18 H 6.503442 4.489582 4.698025 4.910374 3.096398 19 C 6.838147 4.858372 4.648741 5.595243 3.774222 20 H 7.857143 5.846407 5.694348 6.503901 4.652667 21 H 6.853639 4.818764 4.381798 5.486296 3.997736 22 C 6.982889 5.279673 5.030829 6.211686 4.338085 23 H 7.501764 5.895488 5.819373 6.827830 4.795433 24 H 7.806392 6.111867 5.700890 7.037424 5.302981 25 C 5.844703 4.404882 4.127421 5.453001 3.758531 26 C 5.356034 4.279376 4.316451 5.361383 3.603886 27 C 5.454262 4.088030 3.476818 5.106785 3.909939 28 C 4.185376 3.601133 3.736651 4.691891 3.364026 29 H 6.052819 5.007140 5.195966 6.032839 4.112104 30 C 4.292959 3.344479 2.695483 4.371325 3.663271 31 H 6.201924 4.715036 3.940333 5.628661 4.569503 32 C 3.417281 2.921677 2.747844 4.004996 3.253820 33 H 4.132657 3.960284 4.335458 4.956880 3.733576 34 H 4.326769 3.552354 2.671053 4.422643 4.203199 11 12 13 14 15 11 H 0.000000 12 H 1.804180 0.000000 13 C 2.168733 2.160305 0.000000 14 H 2.402799 3.075095 1.121295 0.000000 15 H 3.075089 2.650004 1.124341 1.804185 0.000000 16 C 2.940785 2.612250 1.521339 2.171663 2.167927 17 H 2.926418 2.160314 2.179676 3.030230 2.807744 18 H 3.122896 3.335181 2.163530 2.305385 3.015698 19 C 4.381445 3.767380 2.535775 3.102629 2.541957 20 H 5.083361 4.647856 3.407906 3.763714 3.574655 21 H 4.682825 4.224244 2.575396 2.914437 2.241977 22 C 5.120995 3.976781 3.445040 4.288432 3.187185 23 H 5.443105 4.252555 4.087404 4.950128 4.061795 24 H 6.128352 5.016949 4.282729 5.014064 3.834847 25 C 4.721776 3.262381 3.253558 4.278445 2.786191 26 C 4.468061 2.739850 3.662417 4.779465 3.488277 27 C 4.997148 3.699919 3.364237 4.254059 2.478589 28 C 4.254309 2.478880 3.908877 4.996132 3.698243 29 H 4.787559 3.143033 4.202166 5.287991 4.246785 30 C 4.780363 3.489725 3.603802 4.467652 2.739177 31 H 5.622346 4.544011 3.734282 4.427310 2.732414 32 C 4.279023 2.787054 3.757858 4.721023 3.261033 33 H 4.427179 2.731899 4.568176 5.621153 4.542180 34 H 5.289016 4.248286 4.112326 4.787414 3.142869 16 17 18 19 20 16 C 0.000000 17 H 1.123010 0.000000 18 H 1.122425 1.802805 0.000000 19 C 1.519425 2.161138 2.162909 0.000000 20 H 2.164024 2.735317 2.286443 1.122827 0.000000 21 H 2.172559 3.044974 2.752113 1.121948 1.806049 22 C 2.558863 2.588936 3.421742 1.527375 2.151090 23 H 2.924334 2.606304 3.613902 2.171335 2.392687 24 H 3.499223 3.684874 4.273275 2.161962 2.523915 25 C 2.921496 2.747529 4.004833 2.478942 3.417253 26 C 3.343594 2.694374 4.370361 3.436341 4.292398 27 C 3.601425 3.736686 4.692230 3.143596 4.185828 28 C 4.087030 3.475625 5.105626 4.485787 5.453679 29 H 3.551173 2.669616 4.421296 3.689123 4.325871 30 C 4.279360 4.316217 5.361363 4.250601 5.356242 31 H 3.961065 4.335886 4.957800 3.194280 4.133600 32 C 4.404328 4.126723 5.452339 4.758237 5.844468 33 H 4.713747 3.938865 5.627095 5.301426 6.201099 34 H 5.007371 5.195942 6.033109 4.953786 6.053235 21 22 23 24 25 21 H 0.000000 22 C 2.167796 0.000000 23 H 3.083630 1.123711 0.000000 24 H 2.399352 1.124250 1.808090 0.000000 25 C 2.852570 1.467037 2.133195 2.137033 0.000000 26 C 4.041385 2.519153 2.614858 3.362434 1.441982 27 C 2.984696 2.518877 3.448629 2.773061 1.441776 28 C 4.915705 3.797859 4.028510 4.600882 2.487854 29 H 4.513216 2.747742 2.379480 3.634533 2.185428 30 C 4.075069 3.792328 4.609930 4.188855 2.485562 31 H 2.711508 2.744159 3.805482 2.622907 2.183705 32 C 4.864783 4.273412 4.826172 4.927661 2.864781 33 H 5.832466 4.653574 4.697636 5.517372 3.457710 34 H 4.564592 4.646105 5.554024 4.909682 3.454779 26 27 28 29 30 26 C 0.000000 27 C 2.487580 0.000000 28 C 1.432897 2.871117 0.000000 29 H 1.073553 3.459833 2.176812 0.000000 30 C 2.870241 1.432898 2.487576 3.943616 0.000000 31 H 3.459088 1.073437 3.944427 4.347797 2.177679 32 C 2.485562 2.487857 1.441769 3.454780 1.441978 33 H 2.177684 3.944428 1.073438 2.504042 3.459079 34 H 3.943616 2.176808 3.459831 5.016858 1.073552 31 32 33 34 31 H 0.000000 32 C 3.457710 0.000000 33 H 5.017644 2.183690 0.000000 34 H 2.504027 2.185431 4.347789 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0652628 0.6351502 0.4912444 Leave Link 202 at Fri May 8 17:17:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:17:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 441.637346701 ECS= 5.557648696 EG= 0.607587502 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 447.802582899 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 523.8106121419 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:17:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 17:17:11 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 17:17:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 17:17:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.110382533239317E-02 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.110382533239317E-02 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-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=2.98D-04 MaxDP=2.68D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.161395945610820E-02 Delta-E= -0.000510134124 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.161395945610820E-02 IErMin= 2 ErrMin= 5.15D-04 ErrMax= 5.15D-04 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 Coeff-Com: -0.575D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.572D+00 0.157D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=1.99D-03 DE=-5.10D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.173185247115271E-02 Delta-E= -0.000117893015 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.173185247115271E-02 IErMin= 3 ErrMin= 7.85D-05 ErrMax= 7.85D-05 EMaxC= 1.00D-01 BMatC= 5.83D-07 BMatP= 2.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D+00-0.643D+00 0.145D+01 Coeff: 0.198D+00-0.643D+00 0.145D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=4.68D-04 DE=-1.18D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.173562502345703E-02 Delta-E= -0.000003772552 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.173562502345703E-02 IErMin= 4 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 5.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-01 0.304D+00-0.765D+00 0.155D+01 Coeff: -0.917D-01 0.304D+00-0.765D+00 0.155D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=7.58D-06 MaxDP=8.62D-05 DE=-3.77D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.173574398422716E-02 Delta-E= -0.000000118961 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.173574398422716E-02 IErMin= 5 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 6.94D-10 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-01-0.930D-01 0.240D+00-0.605D+00 0.143D+01 Coeff: 0.279D-01-0.930D-01 0.240D+00-0.605D+00 0.143D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.48D-05 DE=-1.19D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.173574818381894E-02 Delta-E= -0.000000004200 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.173574818381894E-02 IErMin= 6 ErrMin= 4.06D-07 ErrMax= 4.06D-07 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 6.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-02 0.252D-01-0.653D-01 0.171D+00-0.509D+00 0.139D+01 Coeff: -0.756D-02 0.252D-01-0.653D-01 0.171D+00-0.509D+00 0.139D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=1.73D-06 DE=-4.20D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.173574830364487E-02 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.173574830364487E-02 IErMin= 7 ErrMin= 7.83D-08 ErrMax= 7.83D-08 EMaxC= 1.00D-01 BMatC= 6.99D-13 BMatP= 2.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.767D-02 0.198D-01-0.520D-01 0.159D+00-0.531D+00 Coeff-Com: 0.141D+01 Coeff: 0.230D-02-0.767D-02 0.198D-01-0.520D-01 0.159D+00-0.531D+00 Coeff: 0.141D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=3.77D-07 DE=-1.20D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.173574830841972E-02 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.173574830841972E-02 IErMin= 8 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D-01 BMatC= 3.48D-14 BMatP= 6.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-03 0.178D-02-0.460D-02 0.121D-01-0.372D-01 0.135D+00 Coeff-Com: -0.500D+00 0.139D+01 Coeff: -0.533D-03 0.178D-02-0.460D-02 0.121D-01-0.372D-01 0.135D+00 Coeff: -0.500D+00 0.139D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.52D-07 DE=-4.77D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.173574830819234E-02 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.45D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin=-0.173574830841972E-02 IErMin= 9 ErrMin= 8.45D-09 ErrMax= 8.45D-09 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 3.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-05-0.112D-04 0.301D-04-0.973D-04 0.481D-03-0.486D-02 Coeff-Com: 0.534D-01-0.395D+00 0.135D+01 Coeff: 0.333D-05-0.112D-04 0.301D-04-0.973D-04 0.481D-03-0.486D-02 Coeff: 0.534D-01-0.395D+00 0.135D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=7.32D-08 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=4.43D-09 MaxDP=7.32D-08 DE= 2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.173574830819E-02 A.U. after 10 cycles Convg = 0.4431D-08 -V/T = 1.0000 KE=-1.240326939310D+02 PE=-8.723632535364D+02 EE= 4.725835995772D+02 Leave Link 502 at Fri May 8 17:17:11 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 17:17:11 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 17:17:11 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 17:17:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.34148949D-03 2.27253021D-01-1.27270254D-01 Cartesian Forces: Max 0.060947370 RMS 0.016567594 Leave Link 716 at Fri May 8 17:17:11 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:17:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.8461876103 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:17:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.366D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:17:12 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 17:17:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.039858388520 Leave Link 401 at Fri May 8 17:17:13 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 17:17:15 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 -0.000029 CU -0.000029 UV -0.000041 TOTAL -230.593416 ITN= 1 MaxIt= 64 E= -230.5933166713 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5934486342 DE=-1.32D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5934673997 DE=-1.88D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5934711555 DE=-3.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5934720775 DE=-9.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5934723359 DE=-2.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5934724158 DE=-7.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5934724425 DE=-2.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5934724520 DE=-9.47D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7495884906 ( 1) 0.9226020 ( 17) 0.1502709 ( 14)-0.1122492 ( 11)-0.1102437 ( 7)-0.0998899 ( 6) 0.0955354 ( 52)-0.0953361 ( 47) 0.0953090 ( 3)-0.0930986 ( 20) 0.0910646 ( 22)-0.0905277 ( 31)-0.0851772 ( 36)-0.0798070 ( 64)-0.0791477 ( 101)-0.0442191 ( 60)-0.0428838 ( 29)-0.0422762 ( 67) 0.0409199 ( 69)-0.0379268 ( 40)-0.0365220 ( 59) 0.0287065 ( 58)-0.0277616 ( 13) 0.0265951 ( 42) 0.0255224 ( 125) 0.0252177 ( 123)-0.0248481 ( 78) 0.0215664 ( 105) 0.0215651 ( 142) 0.0201796 ( 53) 0.0157629 ( 51) 0.0135661 ( 70)-0.0123770 ( 163)-0.0122622 ( 84)-0.0120161 ( 151) 0.0112299 ( 162) 0.0112062 ( 158) 0.0111561 ( 149)-0.0110223 ( 166)-0.0109678 ( 168) 0.0108511 ( 98) 0.0107369 ( 57)-0.0104517 ( 39) 0.0101362 ( 77)-0.0100679 ( 133) 0.0099570 ( 129) 0.0097528 ( 132)-0.0096426 ( 110) 0.0093281 ( 131) 0.0091506 ( 50)-0.0089230 ( ( 2) EIGENVALUE -230.5934724555 ( 2) 0.4749249 ( 9) 0.4677426 ( 5)-0.3935151 ( 4) 0.3921437 ( 24) 0.2164956 ( 30) 0.1794287 ( 25) 0.1534794 ( 49)-0.1488009 ( 21) 0.1475624 ( 34) 0.1318020 ( 12)-0.1309810 ( 19) 0.1077394 ( 45)-0.1011728 ( 79)-0.0693208 ( 81) 0.0680046 ( 90)-0.0601232 ( 96) 0.0600549 ( 61)-0.0586699 ( 99)-0.0558352 ( 76) 0.0511144 ( 112) 0.0490595 ( 95)-0.0462675 ( 150) 0.0400738 ( 54)-0.0323150 ( 94) 0.0319093 ( 87) 0.0316292 ( 127)-0.0312164 ( 118)-0.0287326 ( 143)-0.0284064 ( 148) 0.0282491 ( 88)-0.0279832 ( 92)-0.0275244 ( 154) 0.0229028 ( 164) 0.0201386 ( 141)-0.0200043 ( 66) 0.0174118 ( 85)-0.0166201 ( 124)-0.0166135 ( 156) 0.0159358 ( 114)-0.0150429 ( 72)-0.0144970 ( 109) 0.0135018 ( 120)-0.0104903 ( 152)-0.0102441 ( 174) 0.0094895 ( 169) 0.0093090 ( 108) 0.0092917 ( 23) 0.0090302 ( 139) 0.0086635 ( 137)-0.0086158 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.183818D+01 2 0.214572D-08 0.143906D+01 3 -0.892994D-08 0.148913D-05 0.142516D+01 4 0.187150D-05 -0.913760D-08 0.282244D-08 0.585618D+00 5 0.211274D-05 -0.553235D-08 0.372420D-08 0.173978D-05 0.575959D+00 6 -0.251389D-08 -0.635064D-06 -0.678466D-06 0.160422D-07 -0.954538D-08 6 6 0.136031D+00 MCSCF converged. Leave Link 510 at Fri May 8 17:17:34 2009, MaxMem= 157286400 cpu: 19.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:17:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 418693 TIMES. Leave Link 702 at Fri May 8 17:17:38 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 862905 KCalc= 0 KAssym= 615129 1 0 175200 411012 46266 765 2 0 71280 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98928 175374 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:17:45 2009, MaxMem= 157286400 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.21002960D-03 1.87394023D-01-1.04941053D-01 Cartesian Forces: Max 0.015059398 RMS 0.003137389 Leave Link 716 at Fri May 8 17:17:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:17:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.655752495 ECS= 2.170145404 EG= 0.210549369 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.036447269 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 118.3208691036 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:17:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:17:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:17:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:17:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.628640398915934E-01 DIIS: error= 9.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.628640398915934E-01 IErMin= 1 ErrMin= 9.26D-04 ErrMax= 9.26D-04 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 4.31D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.47D-04 MaxDP=2.54D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.626948888128283E-01 Delta-E= -0.000169151079 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.626948888128283E-01 IErMin= 2 ErrMin= 4.20D-04 ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 7.64D-06 BMatP= 4.31D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-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= 0.353 Goal= None Shift= 0.000 RMSDP=3.49D-04 MaxDP=2.03D-03 DE=-1.69D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.626475996444782E-01 Delta-E= -0.000047289168 Rises=F Damp=F DIIS: error= 7.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.626475996444782E-01 IErMin= 3 ErrMin= 7.69D-05 ErrMax= 7.69D-05 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 7.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D+00-0.813D+00 0.156D+01 Coeff: 0.250D+00-0.813D+00 0.156D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=9.57D-05 MaxDP=5.37D-04 DE=-4.73D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.626451945205133E-01 Delta-E= -0.000002405124 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.626451945205133E-01 IErMin= 4 ErrMin= 8.06D-06 ErrMax= 8.06D-06 EMaxC= 1.00D-01 BMatC= 4.91D-09 BMatP= 3.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D+00 0.390D+00-0.808D+00 0.154D+01 Coeff: -0.118D+00 0.390D+00-0.808D+00 0.154D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=9.73D-06 MaxDP=3.89D-05 DE=-2.41D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.626451656447244E-01 Delta-E= -0.000000028876 Rises=F Damp=F DIIS: error= 9.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.626451656447244E-01 IErMin= 5 ErrMin= 9.01D-07 ErrMax= 9.01D-07 EMaxC= 1.00D-01 BMatC= 7.51D-11 BMatP= 4.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-01-0.125D+00 0.261D+00-0.547D+00 0.137D+01 Coeff: 0.378D-01-0.125D+00 0.261D+00-0.547D+00 0.137D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=3.64D-06 DE=-2.89D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.626451652734374E-01 Delta-E= -0.000000000371 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.626451652734374E-01 IErMin= 6 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 7.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.462D-01-0.963D-01 0.205D+00-0.593D+00 0.145D+01 Coeff: -0.140D-01 0.462D-01-0.963D-01 0.205D+00-0.593D+00 0.145D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=6.93D-07 DE=-3.71D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.626451652572371E-01 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.626451652572371E-01 IErMin= 7 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-02-0.157D-01 0.327D-01-0.699D-01 0.211D+00-0.685D+00 Coeff-Com: 0.152D+01 Coeff: 0.473D-02-0.157D-01 0.327D-01-0.699D-01 0.211D+00-0.685D+00 Coeff: 0.152D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=3.38D-07 DE=-1.62D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.626451652559012E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.626451652559012E-01 IErMin= 8 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-03 0.251D-02-0.523D-02 0.112D-01-0.352D-01 0.138D+00 Coeff-Com: -0.478D+00 0.137D+01 Coeff: -0.758D-03 0.251D-02-0.523D-02 0.112D-01-0.352D-01 0.138D+00 Coeff: -0.478D+00 0.137D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=1.51D-07 DE=-1.34D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.626451652559865E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.21D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.626451652559012E-01 IErMin= 9 ErrMin= 9.21D-09 ErrMax= 9.21D-09 EMaxC= 1.00D-01 BMatC= 3.79D-15 BMatP= 1.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.437D-03-0.911D-03 0.191D-02-0.483D-02-0.416D-02 Coeff-Com: 0.158D+00-0.120D+01 0.205D+01 Coeff: -0.132D-03 0.437D-03-0.911D-03 0.191D-02-0.483D-02-0.416D-02 Coeff: 0.158D+00-0.120D+01 0.205D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.38D-07 DE= 8.53D-14 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.626451652558160E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.30D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.626451652558160E-01 IErMin=10 ErrMin= 3.30D-09 ErrMax= 3.30D-09 EMaxC= 1.00D-01 BMatC= 5.17D-16 BMatP= 3.79D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.702D-03 0.147D-02-0.315D-02 0.920D-02-0.201D-01 Coeff-Com: -0.285D-01 0.590D+00-0.140D+01 0.185D+01 Coeff: 0.212D-03-0.702D-03 0.147D-02-0.315D-02 0.920D-02-0.201D-01 Coeff: -0.285D-01 0.590D+00-0.140D+01 0.185D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=8.28D-09 MaxDP=5.75D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=8.28D-09 MaxDP=5.75D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.626451652558E-01 A.U. after 11 cycles Convg = 0.8283D-08 -V/T = 1.0013 KE=-4.945818018353D+01 PE=-1.665459021353D+02 EE= 9.774585838051D+01 Leave Link 502 at Fri May 8 17:17:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:17:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:17:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:17:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.51124713D-03 1.98332087D-01-1.11070893D-01 Cartesian Forces: Max 0.076854308 RMS 0.018744274 Leave Link 716 at Fri May 8 17:17:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.062645165256 ONIOM: gridpoint 2 method: high system: model energy: -230.593472455500 ONIOM: gridpoint 3 method: low system: real energy: -0.001735748308 ONIOM: extrapolated energy = -230.657853369064 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-6.04027196D-03 2.16314957D-01-1.21140414D-01 ONIOM: Dipole moment (Debye): X= -0.0154 Y= 0.5498 Z= -0.3079 Tot= 0.6304 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:17:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.04027196D-03 2.16314957D-01-1.21140414D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131993 0.000344316 0.000260686 2 1 -0.000103782 0.000218567 -0.000015045 3 1 -0.000126380 0.000075249 0.000165475 4 6 -0.000222473 0.000003290 0.000045920 5 1 0.000029564 0.000060529 0.000060377 6 1 0.000139043 -0.000122607 -0.000092298 7 6 -0.000051887 0.000163002 0.000071083 8 1 -0.000031475 0.000036107 -0.000018831 9 1 0.000078397 -0.000302424 0.000010927 10 6 -0.000243677 0.000210986 -0.000201833 11 1 0.000088360 -0.000196170 0.000223169 12 1 -0.000010605 -0.000124530 0.000051496 13 6 0.000220776 0.000297138 -0.000072256 14 1 -0.000076755 -0.000294716 0.000052674 15 1 0.000014980 -0.000106502 0.000080594 16 6 0.000046861 0.000022938 -0.000184165 17 1 0.000028250 0.000034518 -0.000024860 18 1 -0.000063006 -0.000169076 0.000251467 19 6 0.000230045 -0.000035169 -0.000029022 20 1 -0.000132449 0.000008167 0.000156717 21 1 -0.000030274 -0.000023251 -0.000081232 22 6 0.001127872 0.000008569 -0.000454434 23 1 0.000093482 0.000133229 -0.000183026 24 1 0.000127595 -0.000097784 -0.000154968 25 6 -0.000796227 0.000119205 0.000433743 26 6 -0.000187809 0.000079309 0.000205854 27 6 -0.000316001 0.000113798 0.000002589 28 6 0.000312268 0.000067880 -0.000106675 29 1 0.000020689 -0.000154187 -0.000215649 30 6 0.000183500 -0.000127188 -0.000180183 31 1 0.000192222 0.000050109 0.000164569 32 6 0.000800555 -0.000272757 -0.000342791 33 1 -0.000189264 -0.000123772 -0.000124301 34 1 -0.000020403 0.000103227 0.000244228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131993 RMS 0.000252302 Leave Link 716 at Fri May 8 17:17:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001348659 RMS 0.000183369 Search for a local minimum. Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18337D-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= -1.22D-04 DEPred=-1.28D-04 R= 9.58D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0704D-01 Trust test= 9.58D-01 RLast= 1.02D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00370 0.00450 0.00534 0.00706 0.00981 Eigenvalues --- 0.01027 0.01794 0.01801 0.01986 0.02015 Eigenvalues --- 0.02080 0.02113 0.02127 0.02134 0.02230 Eigenvalues --- 0.02841 0.03476 0.03596 0.03754 0.03782 Eigenvalues --- 0.04342 0.04708 0.04760 0.04839 0.04914 Eigenvalues --- 0.04914 0.05142 0.05558 0.05868 0.06489 Eigenvalues --- 0.06873 0.08235 0.08374 0.08406 0.08436 Eigenvalues --- 0.08506 0.08600 0.08606 0.08805 0.09347 Eigenvalues --- 0.09463 0.11143 0.12238 0.12285 0.12289 Eigenvalues --- 0.12620 0.12639 0.13373 0.15780 0.15799 Eigenvalues --- 0.15806 0.15901 0.15940 0.19872 0.21912 Eigenvalues --- 0.21925 0.21958 0.22442 0.23484 0.23887 Eigenvalues --- 0.23940 0.28393 0.29184 0.29545 0.30065 Eigenvalues --- 0.30153 0.30192 0.31008 0.31170 0.31189 Eigenvalues --- 0.31276 0.31278 0.31284 0.31286 0.31289 Eigenvalues --- 0.31334 0.31338 0.31344 0.31373 0.31377 Eigenvalues --- 0.31387 0.31450 0.31451 0.35253 0.35369 Eigenvalues --- 0.36486 0.36491 0.36496 0.37065 0.41128 Eigenvalues --- 0.41159 0.44158 0.45668 0.45736 0.48395 Eigenvalues --- 0.522251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.28985045D-05. DIIS coeffs: 0.97437 0.03075 -0.00512 Iteration 1 RMS(Cart)= 0.00859279 RMS(Int)= 0.00002962 Iteration 2 RMS(Cart)= 0.00004278 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12351 0.00007 -0.00003 0.00059 0.00056 2.12407 R2 2.12452 0.00003 -0.00003 0.00059 0.00055 2.12508 R3 2.88629 -0.00029 -0.00016 -0.00034 -0.00050 2.88579 R4 2.77231 0.00135 -0.00011 0.00354 0.00342 2.77573 R5 2.12017 -0.00009 -0.00001 -0.00012 -0.00014 2.12004 R6 2.12184 -0.00020 0.00000 -0.00051 -0.00051 2.12133 R7 2.87133 -0.00005 -0.00013 0.00050 0.00037 2.87170 R8 2.12218 -0.00003 -0.00001 0.00004 0.00003 2.12221 R9 2.12109 -0.00031 0.00001 -0.00100 -0.00099 2.12010 R10 2.87496 0.00012 -0.00006 0.00054 0.00049 2.87545 R11 2.11895 -0.00031 0.00000 -0.00092 -0.00092 2.11802 R12 2.12469 0.00011 0.00001 0.00039 0.00039 2.12509 R13 2.86798 0.00029 0.00000 0.00070 0.00070 2.86868 R14 2.11894 -0.00031 0.00000 -0.00092 -0.00092 2.11802 R15 2.12470 0.00011 0.00001 0.00039 0.00040 2.12509 R16 2.87491 0.00013 -0.00006 0.00060 0.00055 2.87546 R17 2.12218 -0.00003 -0.00001 0.00005 0.00004 2.12222 R18 2.12108 -0.00031 0.00001 -0.00099 -0.00098 2.12010 R19 2.87130 -0.00004 -0.00013 0.00054 0.00041 2.87171 R20 2.12184 -0.00020 0.00000 -0.00051 -0.00051 2.12133 R21 2.12017 -0.00009 -0.00001 -0.00012 -0.00014 2.12004 R22 2.88632 -0.00029 -0.00016 -0.00036 -0.00052 2.88580 R23 2.12351 0.00007 -0.00003 0.00059 0.00056 2.12407 R24 2.12452 0.00003 -0.00003 0.00059 0.00056 2.12508 R25 2.77230 0.00135 -0.00011 0.00355 0.00343 2.77573 R26 2.72495 0.00025 0.00003 0.00010 0.00013 2.72508 R27 2.72456 0.00023 0.00003 0.00013 0.00015 2.72471 R28 2.70778 0.00008 0.00004 -0.00021 -0.00017 2.70762 R29 2.02872 0.00026 0.00000 0.00048 0.00048 2.02920 R30 2.70779 0.00008 0.00004 -0.00020 -0.00016 2.70762 R31 2.02850 0.00025 0.00000 0.00045 0.00045 2.02896 R32 2.72455 0.00023 0.00003 0.00012 0.00015 2.72470 R33 2.02850 0.00025 0.00000 0.00045 0.00045 2.02896 R34 2.72494 0.00024 0.00003 0.00009 0.00012 2.72507 R35 2.02872 0.00026 0.00000 0.00048 0.00048 2.02920 A1 1.86908 -0.00009 0.00008 -0.00090 -0.00082 1.86825 A2 1.90286 -0.00001 0.00003 -0.00137 -0.00133 1.90153 A3 1.92243 0.00022 0.00001 0.00118 0.00118 1.92362 A4 1.88989 0.00005 0.00004 0.00031 0.00035 1.89024 A5 1.92716 0.00022 0.00003 0.00181 0.00186 1.92902 A6 1.95025 -0.00039 -0.00017 -0.00107 -0.00126 1.94899 A7 1.89989 0.00007 -0.00003 0.00052 0.00050 1.90039 A8 1.87690 0.00002 0.00004 0.00101 0.00105 1.87794 A9 1.99398 -0.00011 -0.00009 -0.00254 -0.00265 1.99133 A10 1.86985 -0.00003 0.00007 -0.00033 -0.00026 1.86959 A11 1.91568 0.00000 -0.00002 0.00039 0.00037 1.91605 A12 1.90327 0.00005 0.00004 0.00109 0.00114 1.90441 A13 1.89921 0.00001 -0.00001 -0.00005 -0.00006 1.89915 A14 1.90212 -0.00013 -0.00003 0.00043 0.00041 1.90253 A15 1.97243 0.00019 -0.00002 -0.00027 -0.00031 1.97212 A16 1.86419 0.00003 0.00003 -0.00018 -0.00015 1.86404 A17 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D43 -0.33187 -0.00006 -0.00027 0.00215 0.00189 -0.32998 D44 1.70686 -0.00009 -0.00021 0.00197 0.00177 1.70863 D45 -2.45980 -0.00019 -0.00025 0.00262 0.00239 -2.45741 D46 -2.46649 0.00003 -0.00013 0.00128 0.00115 -2.46533 D47 -0.42776 0.00001 -0.00007 0.00110 0.00103 -0.42673 D48 1.68877 -0.00009 -0.00011 0.00175 0.00165 1.69042 D49 1.77865 0.00006 -0.00011 0.00070 0.00059 1.77924 D50 -2.46580 0.00004 -0.00005 0.00051 0.00046 -2.46534 D51 -0.34927 -0.00007 -0.00009 0.00117 0.00108 -0.34819 D52 -2.49561 0.00007 -0.00019 -0.00354 -0.00374 -2.49934 D53 -0.45219 0.00007 -0.00010 -0.00308 -0.00317 -0.45536 D54 1.68720 0.00008 -0.00021 -0.00393 -0.00414 1.68306 D55 1.64693 -0.00004 -0.00018 -0.00294 -0.00313 1.64380 D56 -2.59284 -0.00004 -0.00009 -0.00248 -0.00256 -2.59540 D57 -0.45344 -0.00003 -0.00020 -0.00333 -0.00353 -0.45697 D58 -0.37987 0.00000 -0.00020 -0.00289 -0.00309 -0.38296 D59 1.66354 0.00000 -0.00010 -0.00242 -0.00252 1.66102 D60 -2.48024 0.00001 -0.00022 -0.00328 -0.00350 -2.48374 D61 1.28313 0.00005 0.00034 -0.00773 -0.00739 1.27574 D62 -2.97221 -0.00004 0.00046 -0.00937 -0.00890 -2.98110 D63 -0.84600 0.00002 0.00042 -0.00757 -0.00714 -0.85313 D64 -0.83189 0.00003 0.00031 -0.00822 -0.00790 -0.83979 D65 1.19596 -0.00005 0.00044 -0.00986 -0.00941 1.18655 D66 -2.96102 0.00001 0.00040 -0.00806 -0.00765 -2.96866 D67 -2.85211 0.00002 0.00023 -0.00861 -0.00838 -2.86049 D68 -0.82426 -0.00006 0.00036 -0.01025 -0.00989 -0.83415 D69 1.30195 0.00000 0.00031 -0.00845 -0.00813 1.29382 D70 1.75635 0.00011 -0.00027 0.00923 0.00896 1.76531 D71 -1.20403 0.00009 -0.00014 0.00637 0.00624 -1.19778 D72 -0.36150 0.00023 -0.00020 0.01089 0.01070 -0.35080 D73 2.96131 0.00020 -0.00006 0.00803 0.00798 2.96929 D74 -2.42225 0.00006 -0.00032 0.01015 0.00983 -2.41242 D75 0.90056 0.00004 -0.00018 0.00729 0.00711 0.90767 D76 -2.75195 -0.00013 -0.00023 -0.00079 -0.00100 -2.75296 D77 0.27141 -0.00003 -0.00015 0.00197 0.00182 0.27323 D78 0.20979 -0.00008 -0.00037 0.00228 0.00191 0.21170 D79 -3.05003 0.00003 -0.00029 0.00503 0.00474 -3.04529 D80 2.72823 0.00010 0.00036 -0.00138 -0.00103 2.72720 D81 -0.26360 0.00004 0.00012 -0.00157 -0.00145 -0.26506 D82 -0.23352 0.00004 0.00050 -0.00438 -0.00388 -0.23741 D83 3.05783 -0.00002 0.00026 -0.00457 -0.00431 3.05352 D84 0.02374 0.00004 -0.00013 0.00213 0.00201 0.02574 D85 3.01530 0.00011 0.00011 0.00237 0.00247 3.01778 D86 -2.99967 -0.00007 -0.00021 -0.00061 -0.00081 -3.00048 D87 -0.00811 0.00000 0.00003 -0.00037 -0.00034 -0.00845 D88 0.02383 0.00004 -0.00013 0.00212 0.00199 0.02582 D89 -2.99968 -0.00007 -0.00021 -0.00056 -0.00076 -3.00044 D90 3.01538 0.00010 0.00011 0.00231 0.00242 3.01780 D91 -0.00813 0.00000 0.00003 -0.00036 -0.00033 -0.00846 D92 2.72842 0.00010 0.00036 -0.00139 -0.00105 2.72737 D93 -0.23344 0.00004 0.00050 -0.00439 -0.00390 -0.23734 D94 -0.26343 0.00004 0.00012 -0.00164 -0.00152 -0.26495 D95 3.05790 -0.00002 0.00026 -0.00463 -0.00437 3.05353 D96 -2.75213 -0.00013 -0.00023 -0.00077 -0.00099 -2.75312 D97 0.20970 -0.00008 -0.00037 0.00229 0.00193 0.21163 D98 0.27133 -0.00003 -0.00015 0.00192 0.00177 0.27310 D99 -3.05002 0.00003 -0.00029 0.00498 0.00469 -3.04533 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.030712 0.001800 NO RMS Displacement 0.008594 0.001200 NO Predicted change in Energy=-2.071690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:17:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.699701 0.510093 1.202153 2 1 0 -2.737215 0.953083 2.234507 3 1 0 -3.540421 -0.233436 1.131802 4 6 0 -2.950233 1.615513 0.178775 5 1 0 -3.205174 1.146053 -0.807741 6 1 0 -3.854060 2.190392 0.514556 7 6 0 -1.785545 2.576132 0.005520 8 1 0 -1.184751 2.591720 0.954201 9 1 0 -2.186387 3.613613 -0.141569 10 6 0 -0.891996 2.220398 -1.173613 11 1 0 -1.185182 2.832172 -2.065796 12 1 0 -1.055369 1.142095 -1.447806 13 6 0 0.581264 2.429385 -0.873161 14 1 0 0.827363 3.521097 -0.934913 15 1 0 0.783342 2.107397 0.185188 16 6 0 1.486600 1.647770 -1.813797 17 1 0 0.908419 0.821678 -2.308247 18 1 0 1.839172 2.330932 -2.630901 19 6 0 2.695005 1.048989 -1.113417 20 1 0 3.581183 1.100741 -1.800549 21 1 0 2.946284 1.656130 -0.204109 22 6 0 2.516243 -0.410066 -0.699606 23 1 0 2.559720 -1.057695 -1.617257 24 1 0 3.385828 -0.701650 -0.048914 25 6 0 1.247997 -0.620870 0.010776 26 6 0 0.119694 -1.192576 -0.681753 27 6 0 1.055319 -0.060929 1.325420 28 6 0 -1.207271 -0.971654 -0.188500 29 1 0 0.264969 -1.691603 -1.621397 30 6 0 -0.272432 0.188181 1.802880 31 1 0 1.901358 0.293483 1.883445 32 6 0 -1.407170 -0.151513 0.980404 33 1 0 -2.054095 -1.298101 -0.762177 34 1 0 -0.418684 0.722563 2.722723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124011 0.000000 3 H 1.124542 1.808017 0.000000 4 C 1.527096 2.170305 2.162220 0.000000 5 H 2.167861 3.084071 2.403582 1.121874 0.000000 6 H 2.151450 2.395101 2.520774 1.122558 1.805593 7 C 2.556586 2.916907 3.498825 1.519640 2.172987 8 H 2.586449 2.595083 3.682693 2.161293 3.045735 9 H 3.420660 3.609372 4.272548 2.162980 2.751466 10 C 3.440524 4.077524 4.283736 2.535976 2.576601 11 H 4.285477 4.942913 5.016945 3.103830 2.916517 12 H 3.182065 4.052623 3.836919 2.541731 2.243070 13 C 4.330744 4.780102 5.300828 3.773649 3.998542 14 H 5.106210 5.417207 6.119262 4.375132 4.681706 15 H 3.964491 4.233967 5.007046 3.765843 4.221180 16 C 5.283500 5.891686 6.122616 4.863832 4.824584 17 H 5.043662 5.826194 5.721834 4.658825 4.390716 18 H 6.213624 6.820116 7.047974 5.598616 5.493021 19 C 5.895348 6.381756 6.750271 5.818885 5.908890 20 H 6.986744 7.498376 7.816391 6.844130 6.858744 21 H 5.930272 6.224410 6.887123 5.909074 6.202015 22 C 5.627562 6.169766 6.329963 5.895496 5.930245 23 H 6.169972 6.851046 6.741547 6.382112 6.224615 24 H 6.329863 6.741203 7.041751 6.750316 6.887027 25 C 4.275837 4.827445 4.933128 4.759702 4.860321 26 C 3.794361 4.611979 4.195876 4.248567 4.066916 27 C 3.800190 4.029637 4.603051 4.491069 4.915179 28 C 2.521278 3.452000 2.780603 3.141058 2.976535 29 H 4.648567 5.556570 4.918064 4.951279 4.555899 30 C 2.521138 2.616588 3.362716 3.441746 4.041514 31 H 4.656268 4.698370 5.518657 5.309577 5.834898 32 C 1.468854 2.135866 2.140185 2.479120 2.848501 33 H 2.746811 3.809803 2.632458 3.190236 2.702026 34 H 2.749603 2.380564 3.631833 3.698347 4.517527 6 7 8 9 10 6 H 0.000000 7 C 2.164871 0.000000 8 H 2.734878 1.123027 0.000000 9 H 2.288490 1.121907 1.802291 0.000000 10 C 3.409492 1.521621 2.179720 2.163703 0.000000 11 H 3.767361 2.171715 3.029555 2.305583 1.120810 12 H 3.575256 2.168358 2.808520 3.015602 1.124548 13 C 4.653491 2.528913 2.546452 3.097986 1.518040 14 H 5.078135 2.933370 2.912233 3.117795 2.169099 15 H 4.649825 2.617475 2.167797 3.345856 2.160063 16 C 5.851351 3.857292 3.960931 4.489066 2.528924 17 H 5.702876 3.960943 4.261218 4.697576 2.546626 18 H 6.505885 4.488809 4.697348 4.903791 3.097609 19 C 6.844220 4.864105 4.659139 5.599087 3.773911 20 H 7.863198 5.851533 5.703139 6.506275 4.653602 21 H 6.859052 4.824992 4.391180 5.493629 3.998841 22 C 6.986939 5.283934 5.044120 6.214187 4.331295 23 H 7.498751 5.892320 5.826808 6.820873 4.780906 24 H 7.816482 6.122901 5.722126 7.048381 5.301235 25 C 5.847048 4.407179 4.138725 5.454269 3.749020 26 C 5.354096 4.278485 4.324212 5.358102 3.593582 27 C 5.461497 4.094720 3.491742 5.114976 3.904056 28 C 4.183099 3.599838 3.742179 4.688875 3.355450 29 H 6.049676 5.006499 5.204061 6.028628 4.104001 30 C 4.300777 3.349973 2.707320 4.379234 3.656949 31 H 6.212645 4.725499 3.958467 5.642128 4.567433 32 C 3.418889 2.921235 2.752359 4.005268 3.245174 33 H 4.127893 3.958682 4.339633 4.952533 3.728215 34 H 4.339624 3.561912 2.684823 4.437016 4.201068 11 12 13 14 15 11 H 0.000000 12 H 1.804196 0.000000 13 C 2.169089 2.160070 0.000000 14 H 2.409118 3.076912 1.120809 0.000000 15 H 3.076900 2.641843 1.124550 1.804193 0.000000 16 C 2.933381 2.617491 1.521628 2.171724 2.168356 17 H 2.912736 2.167831 2.179730 3.029766 2.808191 18 H 3.117258 3.345357 2.163718 2.305781 3.015809 19 C 4.375228 3.766403 2.535965 3.103429 2.541861 20 H 5.078035 4.650135 3.409524 3.767091 3.575531 21 H 4.681662 4.221876 2.576601 2.915820 2.243549 22 C 5.106772 3.965528 3.440456 4.285058 3.181732 23 H 5.418168 4.235170 4.077707 4.942873 4.052423 24 H 6.119628 5.008046 4.283496 5.016207 3.836467 25 C 4.707017 3.246691 3.244985 4.269327 2.773042 26 C 4.451614 2.723655 3.656266 4.773217 3.475893 27 C 4.989010 3.686875 3.355614 4.241695 2.464901 28 C 4.241913 2.465129 3.903164 4.988154 3.685477 29 H 4.771264 3.131017 4.200290 5.287701 4.238497 30 C 4.773935 3.477053 3.593464 4.451223 2.723045 31 H 5.618557 4.534271 3.728753 4.417477 2.724761 32 C 4.269776 2.773696 3.748414 4.706341 3.245518 33 H 4.417418 2.724352 4.566354 5.617589 4.532766 34 H 5.288467 4.239656 4.104085 4.771030 3.130769 16 17 18 19 20 16 C 0.000000 17 H 1.123032 0.000000 18 H 1.121908 1.802291 0.000000 19 C 1.519643 2.161291 2.163004 0.000000 20 H 2.164878 2.734831 2.288549 1.122560 0.000000 21 H 2.172980 3.045751 2.751431 1.121875 1.805595 22 C 2.556613 2.586507 3.420730 1.527100 2.151444 23 H 2.917148 2.595440 3.609633 2.170316 2.394959 24 H 3.498808 3.682754 4.272629 2.162207 2.520913 25 C 2.921082 2.752113 4.005131 2.479127 3.418860 26 C 3.349256 2.706435 4.378457 3.441391 4.300339 27 C 3.600046 3.742207 4.689125 3.141403 4.183437 28 C 4.093887 3.490776 5.114021 4.490682 5.461027 29 H 3.561012 2.683723 4.435988 3.697832 4.338958 30 C 4.278428 4.324014 5.358047 4.248701 5.354234 31 H 3.959257 4.339955 4.953220 3.190901 4.128594 32 C 4.406686 4.138150 5.453695 4.759531 5.846838 33 H 4.724465 3.957308 5.640880 5.309063 6.212006 34 H 5.006608 5.204007 6.028768 4.951523 6.049954 21 22 23 24 25 21 H 0.000000 22 C 2.167860 0.000000 23 H 3.084033 1.124009 0.000000 24 H 2.403417 1.124545 1.808015 0.000000 25 C 2.848698 1.468853 2.135866 2.140190 0.000000 26 C 4.041396 2.521128 2.616695 3.362905 1.442051 27 C 2.977162 2.521294 3.451972 2.780394 1.441856 28 C 4.915029 3.800153 4.029761 4.603145 2.488192 29 H 4.517241 2.749594 2.380702 3.632144 2.185589 30 C 4.067310 3.794343 4.612009 4.195690 2.485539 31 H 2.703065 2.746856 3.809729 2.632101 2.183991 32 C 4.860371 4.275798 4.827549 4.933050 2.865378 33 H 5.834613 4.656233 4.698537 5.518810 3.458310 34 H 4.556413 4.648545 5.556584 4.917791 3.455039 26 27 28 29 30 26 C 0.000000 27 C 2.486918 0.000000 28 C 1.432808 2.870660 0.000000 29 H 1.073809 3.459405 2.176927 0.000000 30 C 2.869434 1.432811 2.486913 3.943103 0.000000 31 H 3.458749 1.073677 3.944250 4.347673 2.177830 32 C 2.485536 2.488192 1.441849 3.455040 1.442043 33 H 2.177834 3.944251 1.073678 2.504228 3.458739 34 H 3.943103 2.176924 3.459402 5.016668 1.073808 31 32 33 34 31 H 0.000000 32 C 3.458304 0.000000 33 H 5.017775 2.183979 0.000000 34 H 2.504215 2.185586 4.347664 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0674412 0.6343895 0.4912363 Leave Link 202 at Fri May 8 17:17:48 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:17:48 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= 441.672426824 ECS= 5.555007117 EG= 0.607558656 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 447.834992597 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 523.8430218403 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:17:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 17:17:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:17:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:17:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.157790781702261E-02 DIIS: error= 8.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.157790781702261E-02 IErMin= 1 ErrMin= 8.82D-04 ErrMax= 8.82D-04 EMaxC= 1.00D-01 BMatC= 6.85D-05 BMatP= 6.85D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.05D-04 MaxDP=2.21D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.182839079184305E-02 Delta-E= -0.000250482975 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.182839079184305E-02 IErMin= 2 ErrMin= 3.78D-04 ErrMax= 3.78D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 6.85D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: -0.596D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.594D+00 0.159D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=1.62D-03 DE=-2.50D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.188390738355793E-02 Delta-E= -0.000055516592 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.188390738355793E-02 IErMin= 3 ErrMin= 4.24D-05 ErrMax= 4.24D-05 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D+00-0.569D+00 0.139D+01 Coeff: 0.183D+00-0.569D+00 0.139D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=2.45D-04 DE=-5.55D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.188496035548269E-02 Delta-E= -0.000001052972 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.188496035548269E-02 IErMin= 4 ErrMin= 6.28D-06 ErrMax= 6.28D-06 EMaxC= 1.00D-01 BMatC= 4.78D-09 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-01 0.244D+00-0.657D+00 0.149D+01 Coeff: -0.774D-01 0.244D+00-0.657D+00 0.149D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=3.00D-05 DE=-1.05D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.188498859677111E-02 Delta-E= -0.000000028241 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.188498859677111E-02 IErMin= 5 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 4.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-01-0.835D-01 0.229D+00-0.646D+00 0.147D+01 Coeff: 0.264D-01-0.835D-01 0.229D+00-0.646D+00 0.147D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=8.21D-07 MaxDP=8.67D-06 DE=-2.82D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.188499007788323E-02 Delta-E= -0.000000001481 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.188499007788323E-02 IErMin= 6 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 8.91D-12 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-02 0.277D-01-0.761D-01 0.224D+00-0.636D+00 0.147D+01 Coeff: -0.876D-02 0.277D-01-0.761D-01 0.224D+00-0.636D+00 0.147D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=1.91D-06 DE=-1.48D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.188499013927412E-02 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.188499013927412E-02 IErMin= 7 ErrMin= 7.21D-08 ErrMax= 7.21D-08 EMaxC= 1.00D-01 BMatC= 3.61D-13 BMatP= 8.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02-0.884D-02 0.243D-01-0.720D-01 0.213D+00-0.605D+00 Coeff-Com: 0.145D+01 Coeff: 0.280D-02-0.884D-02 0.243D-01-0.720D-01 0.213D+00-0.605D+00 Coeff: 0.145D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=3.74D-07 DE=-6.14D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.188499014313948E-02 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.188499014313948E-02 IErMin= 8 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 2.26D-14 BMatP= 3.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-03 0.216D-02-0.594D-02 0.176D-01-0.530D-01 0.164D+00 Coeff-Com: -0.575D+00 0.145D+01 Coeff: -0.683D-03 0.216D-02-0.594D-02 0.176D-01-0.530D-01 0.164D+00 Coeff: -0.575D+00 0.145D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=1.09D-07 DE=-3.87D-12 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=9.34D-09 MaxDP=1.09D-07 DE=-3.87D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.188499014314E-02 A.U. after 9 cycles Convg = 0.9345D-08 -V/T = 1.0000 KE=-1.240322233426D+02 PE=-8.724346430201D+02 EE= 4.726219595323D+02 Leave Link 502 at Fri May 8 17:17:49 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 17:17:49 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 17:17:49 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 17:17:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.22070015D-03 2.22990680D-01-1.24895366D-01 Cartesian Forces: Max 0.060666112 RMS 0.016391282 Leave Link 716 at Fri May 8 17:17:49 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:17:50 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 198.8302885951 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:17:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.372D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:17:50 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 17:17:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. 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= -231.039704094842 Leave Link 401 at Fri May 8 17:17:51 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:17:55 2009, MaxMem= 157286400 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000002 CU -0.000008 UV -0.000002 TOTAL -230.593461 ITN= 1 MaxIt= 64 E= -230.5934481264 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5934641892 DE=-1.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5934660130 DE=-1.82D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5934663559 DE=-3.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5934664456 DE=-8.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5934664735 DE=-2.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5934664830 DE=-9.44D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7495346038 ( 1) 0.9225777 ( 17) 0.1502735 ( 14)-0.1117697 ( 11)-0.1107663 ( 7)-0.0993690 ( 6) 0.0962293 ( 47) 0.0954617 ( 52)-0.0954096 ( 3)-0.0932833 ( 20) 0.0909131 ( 22)-0.0904139 ( 31)-0.0850104 ( 36)-0.0796949 ( 64)-0.0790280 ( 101)-0.0442217 ( 60)-0.0429634 ( 29)-0.0421842 ( 67) 0.0409316 ( 69)-0.0378926 ( 40)-0.0365689 ( 59) 0.0285325 ( 58)-0.0280035 ( 13) 0.0272847 ( 42) 0.0255643 ( 125) 0.0251802 ( 123)-0.0249535 ( 105) 0.0215644 ( 78) 0.0214576 ( 142) 0.0201265 ( 53) 0.0156271 ( 51) 0.0134745 ( 163)-0.0122642 ( 57)-0.0121615 ( 84)-0.0119231 ( 162) 0.0111999 ( 151) 0.0111987 ( 158) 0.0111852 ( 149)-0.0110540 ( 166)-0.0109507 ( 168) 0.0108576 ( 98) 0.0107123 ( 70)-0.0106811 ( 50)-0.0104062 ( 133) 0.0099829 ( 129) 0.0097398 ( 132)-0.0096803 ( 110) 0.0093798 ( 91) 0.0091810 ( 131) 0.0090812 ( 146) 0.0088758 ( ( 2) EIGENVALUE -230.5934664863 ( 2) 0.4755556 ( 9) 0.4681322 ( 5)-0.3926174 ( 4) 0.3917774 ( 24) 0.2144490 ( 21) 0.1731863 ( 30) 0.1553680 ( 25) 0.1522847 ( 49)-0.1474377 ( 19) 0.1257698 ( 45)-0.1190320 ( 34) 0.1150523 ( 12)-0.1139436 ( 79)-0.0692607 ( 81) 0.0682083 ( 90)-0.0603271 ( 96) 0.0600110 ( 61)-0.0586002 ( 99)-0.0557218 ( 76) 0.0511093 ( 112) 0.0489300 ( 95)-0.0461394 ( 150) 0.0397016 ( 54)-0.0323723 ( 94) 0.0319041 ( 87) 0.0317157 ( 127)-0.0312399 ( 118)-0.0284980 ( 148) 0.0279902 ( 88)-0.0278600 ( 92)-0.0275807 ( 154) 0.0268703 ( 38)-0.0261989 ( 143)-0.0246697 ( 33)-0.0240627 ( 15) 0.0211596 ( 124)-0.0194264 ( 156) 0.0187459 ( 164) 0.0175318 ( 66) 0.0175053 ( 141)-0.0173666 ( 85)-0.0166243 ( 114)-0.0152026 ( 72)-0.0145055 ( 109) 0.0135661 ( 120)-0.0105052 ( 152)-0.0102507 ( 174) 0.0095019 ( 169) 0.0093217 ( 108) 0.0092242 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.183818D+01 2 0.118605D-07 0.143873D+01 3 0.410425D-08 0.636543D-05 0.142545D+01 4 0.229914D-05 -0.161339D-07 -0.872545D-08 0.586367D+00 5 0.220209D-05 0.111894D-08 0.236229D-07 0.795459D-05 0.575210D+00 6 0.296383D-08 0.102184D-06 0.159442D-05 0.304748D-07 -0.570677D-07 6 6 0.136069D+00 MCSCF converged. Leave Link 510 at Fri May 8 17:18:11 2009, MaxMem= 157286400 cpu: 16.2 (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 17:18:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 418616 TIMES. Leave Link 702 at Fri May 8 17:18:14 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 862834 KCalc= 0 KAssym= 615200 1 0 175200 411012 46266 765 2 0 71280 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98928 175374 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:18:22 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.14291926D-03 1.84793906D-01-1.03496767D-01 Cartesian Forces: Max 0.014357877 RMS 0.003006327 Leave Link 716 at Fri May 8 17:18:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:18:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.650221522 ECS= 2.168339017 EG= 0.210546846 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.029107385 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 118.3135292193 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:18:22 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 17:18:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:18:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:18:23 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=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.625479186732036E-01 DIIS: error= 3.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.625479186732036E-01 IErMin= 1 ErrMin= 3.50D-04 ErrMax= 3.50D-04 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 6.53D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.51D-04 MaxDP=5.60D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.625261932219985E-01 Delta-E= -0.000021725451 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.625261932219985E-01 IErMin= 2 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 9.22D-07 BMatP= 6.53D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.524D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.523D+00 0.152D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=4.32D-04 DE=-2.17D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.625216845675425E-01 Delta-E= -0.000004508654 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.625216845675425E-01 IErMin= 3 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 9.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D+00-0.696D+00 0.149D+01 Coeff: 0.209D+00-0.696D+00 0.149D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=1.18D-04 DE=-4.51D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.625214981000539E-01 Delta-E= -0.000000186467 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.625214981000539E-01 IErMin= 4 ErrMin= 5.73D-06 ErrMax= 5.73D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 2.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D+00 0.422D+00-0.102D+01 0.173D+01 Coeff: -0.124D+00 0.422D+00-0.102D+01 0.173D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=3.39D-05 DE=-1.86D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.625214879209324E-01 Delta-E= -0.000000010179 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.625214879209324E-01 IErMin= 5 ErrMin= 4.87D-07 ErrMax= 4.87D-07 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-01-0.119D+00 0.294D+00-0.553D+00 0.134D+01 Coeff: 0.350D-01-0.119D+00 0.294D+00-0.553D+00 0.134D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=5.53D-07 MaxDP=3.05D-06 DE=-1.02D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.625214878133704E-01 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.625214878133704E-01 IErMin= 6 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.512D-01-0.127D+00 0.242D+00-0.668D+00 0.152D+01 Coeff: -0.150D-01 0.512D-01-0.127D+00 0.242D+00-0.668D+00 0.152D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=6.10D-07 DE=-1.08D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.625214878067197E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.625214878067197E-01 IErMin= 7 ErrMin= 3.50D-08 ErrMax= 3.50D-08 EMaxC= 1.00D-01 BMatC= 6.28D-14 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-02-0.229D-01 0.567D-01-0.109D+00 0.303D+00-0.847D+00 Coeff-Com: 0.161D+01 Coeff: 0.674D-02-0.229D-01 0.567D-01-0.109D+00 0.303D+00-0.847D+00 Coeff: 0.161D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=2.24D-07 DE=-6.65D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.625214878060945E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.92D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.625214878060945E-01 IErMin= 8 ErrMin= 5.92D-09 ErrMax= 5.92D-09 EMaxC= 1.00D-01 BMatC= 2.49D-15 BMatP= 6.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.909D-02-0.225D-01 0.429D-01-0.120D+00 0.346D+00 Coeff-Com: -0.753D+00 0.150D+01 Coeff: -0.267D-02 0.909D-02-0.225D-01 0.429D-01-0.120D+00 0.346D+00 Coeff: -0.753D+00 0.150D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=9.14D-09 MaxDP=6.14D-08 DE=-6.25D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=9.14D-09 MaxDP=6.14D-08 DE=-6.25D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.625214878061E-01 A.U. after 9 cycles Convg = 0.9141D-08 -V/T = 1.0013 KE=-4.945723874180D+01 PE=-1.665358134125D+02 EE= 9.774204442274D+01 Leave Link 502 at Fri May 8 17:18:23 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 17:18:23 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 17:18:23 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 17:18:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.44455932D-03 1.95850452D-01-1.09690913D-01 Cartesian Forces: Max 0.076131102 RMS 0.018611864 Leave Link 716 at Fri May 8 17:18:23 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.062521487806 ONIOM: gridpoint 2 method: high system: model energy: -230.593466486305 ONIOM: gridpoint 3 method: low system: real energy: -0.001884990143 ONIOM: extrapolated energy = -230.657872964255 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-5.91906009D-03 2.11934133D-01-1.18701219D-01 ONIOM: Dipole moment (Debye): X= -0.0150 Y= 0.5387 Z= -0.3017 Tot= 0.6176 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:18:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.91906009D-03 2.11934133D-01-1.18701219D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133275 -0.000327789 0.000168012 2 1 0.000106138 -0.000030514 -0.000159227 3 1 0.000265916 0.000093366 0.000096204 4 6 0.000152501 -0.000032120 -0.000053387 5 1 0.000040547 0.000054144 0.000012676 6 1 0.000099467 -0.000012431 -0.000004130 7 6 0.000115458 -0.000087988 -0.000071393 8 1 -0.000008622 0.000023353 -0.000040909 9 1 -0.000040406 -0.000043930 -0.000065874 10 6 -0.000001623 0.000136007 0.000090598 11 1 0.000059656 -0.000023440 0.000035578 12 1 0.000022063 0.000069094 -0.000013779 13 6 0.000004476 -0.000010685 -0.000167549 14 1 -0.000057389 -0.000045563 0.000000964 15 1 -0.000022750 0.000046232 -0.000052976 16 6 -0.000115352 0.000010769 0.000118420 17 1 0.000005902 0.000049704 0.000003505 18 1 0.000041041 0.000035042 0.000073406 19 6 -0.000154991 0.000026429 0.000058451 20 1 -0.000099905 -0.000005967 0.000015545 21 1 -0.000044300 0.000016238 -0.000052333 22 6 0.000152311 -0.000310183 0.000190997 23 1 -0.000109850 0.000115832 0.000110492 24 1 -0.000268413 -0.000046007 -0.000124670 25 6 0.000476890 0.000000410 -0.000195178 26 6 0.000172400 -0.000072267 -0.000072988 27 6 0.000125304 0.000099453 -0.000038264 28 6 -0.000130285 0.000077007 -0.000060175 29 1 -0.000029258 -0.000019598 -0.000077840 30 6 -0.000170173 0.000017699 0.000103630 31 1 0.000035870 0.000034600 0.000065772 32 6 -0.000481823 0.000146103 0.000113167 33 1 -0.000035105 -0.000039816 -0.000063669 34 1 0.000027581 0.000056818 0.000056923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481823 RMS 0.000120999 Leave Link 716 at Fri May 8 17:18:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443387 RMS 0.000083769 Search for a local minimum. Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83769D-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= -1.96D-05 DEPred=-2.07D-05 R= 9.46D-01 SS= 1.41D+00 RLast= 7.07D-02 DXNew= 8.4853D-01 2.1224D-01 Trust test= 9.46D-01 RLast= 7.07D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00259 0.00451 0.00553 0.00707 0.00980 Eigenvalues --- 0.01124 0.01792 0.01843 0.02004 0.02014 Eigenvalues --- 0.02075 0.02112 0.02127 0.02134 0.02230 Eigenvalues --- 0.02809 0.03474 0.03602 0.03759 0.03833 Eigenvalues --- 0.04345 0.04711 0.04754 0.04863 0.04914 Eigenvalues --- 0.04923 0.05146 0.05641 0.05867 0.06505 Eigenvalues --- 0.06834 0.08175 0.08372 0.08410 0.08434 Eigenvalues --- 0.08500 0.08576 0.08601 0.08823 0.09333 Eigenvalues --- 0.09649 0.11376 0.12237 0.12285 0.12318 Eigenvalues --- 0.12608 0.12694 0.13364 0.15798 0.15808 Eigenvalues --- 0.15897 0.15905 0.15947 0.20029 0.21925 Eigenvalues --- 0.21946 0.21954 0.22437 0.23742 0.23809 Eigenvalues --- 0.23896 0.28794 0.29185 0.29548 0.30066 Eigenvalues --- 0.30152 0.30184 0.31096 0.31189 0.31218 Eigenvalues --- 0.31276 0.31278 0.31284 0.31286 0.31289 Eigenvalues --- 0.31335 0.31339 0.31344 0.31375 0.31387 Eigenvalues --- 0.31412 0.31451 0.31536 0.35369 0.36425 Eigenvalues --- 0.36486 0.36492 0.36496 0.39353 0.41123 Eigenvalues --- 0.41157 0.44163 0.45668 0.45751 0.48796 Eigenvalues --- 0.551351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.74219224D-06. DIIS coeffs: 0.93958 0.08975 -0.02415 -0.00517 Iteration 1 RMS(Cart)= 0.00455323 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12407 -0.00016 0.00000 -0.00031 -0.00031 2.12376 R2 2.12508 -0.00027 0.00002 -0.00061 -0.00060 2.12448 R3 2.88579 0.00011 0.00011 0.00004 0.00015 2.88594 R4 2.77573 -0.00044 -0.00023 -0.00049 -0.00072 2.77501 R5 2.12004 -0.00004 0.00002 -0.00017 -0.00014 2.11989 R6 2.12133 -0.00009 0.00004 -0.00039 -0.00035 2.12098 R7 2.87170 -0.00006 0.00006 0.00002 0.00008 2.87178 R8 2.12221 -0.00004 0.00001 -0.00011 -0.00009 2.12212 R9 2.12010 -0.00002 0.00005 -0.00032 -0.00027 2.11983 R10 2.87545 -0.00023 0.00002 -0.00044 -0.00042 2.87502 R11 2.11802 -0.00006 0.00006 -0.00042 -0.00036 2.11766 R12 2.12509 -0.00007 -0.00002 -0.00007 -0.00009 2.12500 R13 2.86868 -0.00028 -0.00005 -0.00044 -0.00050 2.86818 R14 2.11802 -0.00006 0.00006 -0.00042 -0.00036 2.11766 R15 2.12509 -0.00007 -0.00002 -0.00007 -0.00009 2.12500 R16 2.87546 -0.00024 0.00001 -0.00047 -0.00046 2.87500 R17 2.12222 -0.00004 0.00001 -0.00011 -0.00010 2.12213 R18 2.12010 -0.00002 0.00005 -0.00032 -0.00027 2.11983 R19 2.87171 -0.00006 0.00006 0.00001 0.00007 2.87177 R20 2.12133 -0.00009 0.00004 -0.00039 -0.00035 2.12098 R21 2.12004 -0.00004 0.00002 -0.00017 -0.00015 2.11989 R22 2.88580 0.00011 0.00011 0.00004 0.00015 2.88595 R23 2.12407 -0.00016 0.00000 -0.00031 -0.00031 2.12376 R24 2.12508 -0.00027 0.00002 -0.00062 -0.00060 2.12448 R25 2.77573 -0.00044 -0.00023 -0.00049 -0.00072 2.77501 R26 2.72508 0.00011 -0.00007 0.00016 0.00009 2.72517 R27 2.72471 0.00015 -0.00008 0.00029 0.00022 2.72493 R28 2.70762 0.00021 -0.00006 0.00026 0.00020 2.70782 R29 2.02920 0.00007 -0.00005 0.00030 0.00025 2.02946 R30 2.70762 0.00021 -0.00006 0.00026 0.00021 2.70783 R31 2.02896 0.00007 -0.00005 0.00030 0.00025 2.02920 R32 2.72470 0.00015 -0.00008 0.00029 0.00022 2.72492 R33 2.02896 0.00007 -0.00005 0.00030 0.00025 2.02920 R34 2.72507 0.00011 -0.00007 0.00016 0.00009 2.72515 R35 2.02920 0.00007 -0.00005 0.00030 0.00025 2.02946 A1 1.86825 0.00000 -0.00002 0.00023 0.00021 1.86846 A2 1.90153 0.00003 0.00007 -0.00013 -0.00006 1.90146 A3 1.92362 -0.00001 -0.00011 -0.00006 -0.00017 1.92344 A4 1.89024 0.00013 -0.00006 0.00120 0.00114 1.89138 A5 1.92902 -0.00004 -0.00015 0.00006 -0.00009 1.92893 A6 1.94899 -0.00010 0.00027 -0.00121 -0.00096 1.94803 A7 1.90039 0.00000 0.00000 0.00058 0.00058 1.90097 A8 1.87794 -0.00006 -0.00007 -0.00026 -0.00032 1.87762 A9 1.99133 0.00017 0.00014 0.00031 0.00045 1.99178 A10 1.86959 0.00004 -0.00004 0.00001 -0.00003 1.86955 A11 1.91605 -0.00008 0.00000 -0.00004 -0.00003 1.91602 A12 1.90441 -0.00008 -0.00005 -0.00064 -0.00068 1.90373 A13 1.89915 -0.00004 0.00000 0.00023 0.00023 1.89938 A14 1.90253 -0.00001 0.00006 -0.00051 -0.00045 1.90207 A15 1.97212 0.00007 -0.00005 0.00053 0.00048 1.97260 A16 1.86404 0.00003 -0.00001 0.00017 0.00017 1.86421 A17 1.92165 -0.00001 -0.00001 0.00011 0.00010 1.92175 A18 1.90118 -0.00005 0.00001 -0.00056 -0.00055 1.90063 A19 1.91307 0.00008 0.00010 0.00052 0.00062 1.91369 A20 1.90477 0.00004 -0.00005 0.00010 0.00005 1.90483 A21 1.96530 -0.00012 -0.00004 -0.00031 -0.00036 1.96494 A22 1.86638 -0.00002 -0.00001 0.00011 0.00010 1.86648 A23 1.91375 0.00005 0.00005 0.00010 0.00015 1.91391 A24 1.89785 -0.00002 -0.00005 -0.00050 -0.00055 1.89730 A25 1.91377 0.00005 0.00005 0.00010 0.00016 1.91393 A26 1.89784 -0.00002 -0.00005 -0.00049 -0.00054 1.89730 A27 1.96531 -0.00012 -0.00005 -0.00032 -0.00037 1.96494 A28 1.86637 -0.00002 -0.00001 0.00011 0.00011 1.86648 A29 1.91308 0.00008 0.00010 0.00052 0.00062 1.91369 A30 1.90476 0.00004 -0.00005 0.00009 0.00004 1.90480 A31 1.92166 -0.00001 -0.00001 0.00010 0.00009 1.92174 A32 1.90119 -0.00005 0.00001 -0.00056 -0.00055 1.90065 A33 1.97209 0.00007 -0.00005 0.00052 0.00047 1.97256 A34 1.86403 0.00003 -0.00001 0.00019 0.00018 1.86421 A35 1.89914 -0.00004 0.00000 0.00024 0.00024 1.89937 A36 1.90256 0.00000 0.00006 -0.00051 -0.00045 1.90211 A37 1.90442 -0.00008 -0.00005 -0.00064 -0.00068 1.90373 A38 1.91604 -0.00008 0.00000 -0.00004 -0.00003 1.91600 A39 1.99136 0.00017 0.00014 0.00030 0.00043 1.99179 A40 1.86959 0.00004 -0.00004 0.00001 -0.00003 1.86956 A41 1.87793 -0.00006 -0.00007 -0.00025 -0.00031 1.87762 A42 1.90039 0.00000 0.00000 0.00059 0.00059 1.90097 A43 1.90154 0.00003 0.00007 -0.00014 -0.00007 1.90147 A44 1.89021 0.00013 -0.00006 0.00121 0.00115 1.89136 A45 1.94900 -0.00010 0.00027 -0.00121 -0.00096 1.94804 A46 1.86825 0.00000 -0.00002 0.00023 0.00021 1.86846 A47 1.92362 -0.00001 -0.00011 -0.00007 -0.00017 1.92344 A48 1.92902 -0.00004 -0.00015 0.00006 -0.00009 1.92893 A49 2.09464 -0.00006 -0.00001 -0.00022 -0.00022 2.09441 A50 2.09510 0.00004 -0.00001 0.00014 0.00013 2.09522 A51 2.07976 0.00002 0.00004 -0.00005 -0.00002 2.07974 A52 2.09229 0.00000 -0.00005 0.00010 0.00005 2.09234 A53 2.09281 0.00004 0.00000 0.00015 0.00016 2.09296 A54 2.09231 -0.00004 0.00003 -0.00022 -0.00019 2.09213 A55 2.08884 -0.00001 -0.00005 -0.00002 -0.00007 2.08877 A56 2.09067 0.00004 0.00000 0.00023 0.00023 2.09090 A57 2.09396 -0.00003 0.00002 -0.00017 -0.00015 2.09381 A58 2.08885 -0.00001 -0.00005 -0.00002 -0.00007 2.08878 A59 2.09397 -0.00003 0.00002 -0.00018 -0.00016 2.09381 A60 2.09066 0.00004 0.00000 0.00024 0.00024 2.09090 A61 2.09230 0.00000 -0.00005 0.00010 0.00005 2.09234 A62 2.09230 -0.00004 0.00003 -0.00022 -0.00018 2.09212 A63 2.09281 0.00004 0.00000 0.00015 0.00015 2.09297 A64 2.09508 0.00004 -0.00001 0.00014 0.00013 2.09521 A65 2.09466 -0.00006 -0.00001 -0.00022 -0.00023 2.09443 A66 2.07977 0.00002 0.00004 -0.00006 -0.00002 2.07975 D1 -2.86090 -0.00005 0.00007 -0.00640 -0.00634 -2.86724 D2 -0.84020 -0.00004 -0.00002 -0.00623 -0.00625 -0.84644 D3 1.27532 -0.00007 -0.00004 -0.00701 -0.00705 1.26827 D4 -0.83455 0.00003 0.00005 -0.00555 -0.00550 -0.84005 D5 1.18616 0.00005 -0.00004 -0.00538 -0.00541 1.18075 D6 -2.98151 0.00001 -0.00005 -0.00616 -0.00622 -2.98773 D7 1.29343 0.00000 -0.00001 -0.00544 -0.00546 1.28797 D8 -2.96905 0.00002 -0.00010 -0.00527 -0.00536 -2.97442 D9 -0.85353 -0.00001 -0.00011 -0.00605 -0.00617 -0.85970 D10 2.96992 0.00005 -0.00037 0.00637 0.00600 2.97592 D11 -0.35008 0.00003 -0.00026 0.00549 0.00523 -0.34485 D12 0.90830 0.00008 -0.00019 0.00609 0.00590 0.91420 D13 -2.41170 0.00006 -0.00007 0.00521 0.00513 -2.40656 D14 -1.19718 0.00001 -0.00018 0.00534 0.00516 -1.19202 D15 1.76601 -0.00001 -0.00007 0.00446 0.00439 1.77040 D16 -0.45686 0.00003 0.00040 0.00038 0.00077 -0.45608 D17 -2.48362 0.00002 0.00038 0.00032 0.00070 -2.48292 D18 1.68320 0.00004 0.00035 0.00105 0.00139 1.68460 D19 -2.59528 -0.00002 0.00029 -0.00058 -0.00028 -2.59556 D20 1.66114 -0.00004 0.00027 -0.00063 -0.00036 1.66078 D21 -0.45522 -0.00001 0.00025 0.00009 0.00034 -0.45488 D22 1.64392 0.00001 0.00037 -0.00020 0.00017 1.64409 D23 -0.38284 0.00000 0.00035 -0.00025 0.00009 -0.38275 D24 -2.49920 0.00003 0.00032 0.00047 0.00079 -2.49842 D25 1.69125 0.00005 -0.00001 0.00279 0.00278 1.69403 D26 -0.34737 0.00001 -0.00003 0.00230 0.00227 -0.34509 D27 -2.45660 0.00008 0.00009 0.00308 0.00317 -2.45343 D28 -2.46447 0.00004 -0.00006 0.00354 0.00348 -2.46099 D29 1.78009 0.00000 -0.00008 0.00305 0.00298 1.78307 D30 -0.32915 0.00008 0.00005 0.00383 0.00388 -0.32527 D31 -0.42587 0.00004 -0.00006 0.00348 0.00342 -0.42245 D32 -2.46449 0.00000 -0.00008 0.00300 0.00291 -2.46157 D33 1.70946 0.00008 0.00004 0.00377 0.00381 1.71327 D34 -1.35598 -0.00003 -0.00068 0.00331 0.00263 -1.35334 D35 0.67906 -0.00003 -0.00068 0.00323 0.00254 0.68161 D36 2.79224 -0.00008 -0.00081 0.00280 0.00198 2.79422 D37 0.77897 0.00002 -0.00054 0.00384 0.00330 0.78226 D38 2.81401 0.00002 -0.00055 0.00375 0.00320 2.81721 D39 -1.35600 -0.00003 -0.00068 0.00332 0.00264 -1.35336 D40 2.81401 0.00002 -0.00055 0.00374 0.00318 2.81720 D41 -1.43413 0.00001 -0.00056 0.00365 0.00309 -1.43104 D42 0.67905 -0.00004 -0.00068 0.00322 0.00253 0.68158 D43 -0.32998 0.00008 0.00005 0.00399 0.00404 -0.32594 D44 1.70863 0.00008 0.00004 0.00394 0.00399 1.71261 D45 -2.45741 0.00008 0.00009 0.00324 0.00334 -2.45407 D46 -2.46533 0.00004 -0.00006 0.00370 0.00364 -2.46169 D47 -0.42673 0.00004 -0.00007 0.00366 0.00359 -0.42314 D48 1.69042 0.00005 -0.00001 0.00296 0.00294 1.69336 D49 1.77924 0.00000 -0.00008 0.00322 0.00314 1.78238 D50 -2.46534 0.00001 -0.00009 0.00317 0.00309 -2.46225 D51 -0.34819 0.00001 -0.00003 0.00247 0.00244 -0.34575 D52 -2.49934 0.00003 0.00032 0.00053 0.00085 -2.49849 D53 -0.45536 -0.00001 0.00025 0.00015 0.00040 -0.45496 D54 1.68306 0.00005 0.00035 0.00110 0.00145 1.68451 D55 1.64380 0.00002 0.00037 -0.00012 0.00024 1.64405 D56 -2.59540 -0.00002 0.00029 -0.00050 -0.00021 -2.59561 D57 -0.45697 0.00003 0.00040 0.00045 0.00084 -0.45613 D58 -0.38296 0.00000 0.00035 -0.00020 0.00014 -0.38282 D59 1.66102 -0.00004 0.00027 -0.00058 -0.00031 1.66071 D60 -2.48374 0.00002 0.00038 0.00037 0.00075 -2.48300 D61 1.27574 -0.00007 -0.00003 -0.00713 -0.00716 1.26858 D62 -2.98110 0.00001 -0.00005 -0.00627 -0.00632 -2.98742 D63 -0.85313 -0.00001 -0.00011 -0.00616 -0.00627 -0.85940 D64 -0.83979 -0.00004 -0.00001 -0.00634 -0.00635 -0.84614 D65 1.18655 0.00005 -0.00003 -0.00548 -0.00551 1.18104 D66 -2.96866 0.00002 -0.00009 -0.00537 -0.00546 -2.97412 D67 -2.86049 -0.00006 0.00007 -0.00653 -0.00646 -2.86695 D68 -0.83415 0.00003 0.00005 -0.00567 -0.00562 -0.83976 D69 1.29382 0.00000 -0.00001 -0.00556 -0.00557 1.28826 D70 1.76531 -0.00001 -0.00008 0.00459 0.00451 1.76982 D71 -1.19778 0.00001 -0.00019 0.00545 0.00526 -1.19252 D72 -0.35080 0.00003 -0.00026 0.00563 0.00536 -0.34544 D73 2.96929 0.00005 -0.00037 0.00649 0.00611 2.97541 D74 -2.41242 0.00006 -0.00008 0.00535 0.00527 -2.40715 D75 0.90767 0.00008 -0.00019 0.00621 0.00602 0.91369 D76 -2.75296 -0.00001 0.00023 0.00048 0.00072 -2.75224 D77 0.27323 -0.00001 0.00008 0.00082 0.00090 0.27413 D78 0.21170 -0.00003 0.00034 -0.00035 -0.00001 0.21169 D79 -3.04529 -0.00003 0.00018 -0.00001 0.00017 -3.04513 D80 2.72720 0.00001 -0.00031 -0.00085 -0.00116 2.72604 D81 -0.26506 0.00000 -0.00005 -0.00114 -0.00119 -0.26625 D82 -0.23741 0.00004 -0.00041 0.00002 -0.00040 -0.23780 D83 3.05352 0.00002 -0.00015 -0.00027 -0.00042 3.05309 D84 0.02574 -0.00001 0.00007 0.00035 0.00042 0.02616 D85 3.01778 0.00001 -0.00019 0.00066 0.00047 3.01825 D86 -3.00048 -0.00001 0.00023 -0.00002 0.00021 -3.00026 D87 -0.00845 0.00001 -0.00003 0.00030 0.00027 -0.00817 D88 0.02582 -0.00001 0.00007 0.00033 0.00040 0.02622 D89 -3.00044 -0.00001 0.00023 -0.00001 0.00022 -3.00022 D90 3.01780 0.00001 -0.00019 0.00065 0.00046 3.01825 D91 -0.00846 0.00001 -0.00003 0.00031 0.00028 -0.00818 D92 2.72737 0.00001 -0.00030 -0.00089 -0.00119 2.72618 D93 -0.23734 0.00004 -0.00041 0.00000 -0.00041 -0.23775 D94 -0.26495 0.00000 -0.00004 -0.00117 -0.00122 -0.26616 D95 3.05353 0.00002 -0.00015 -0.00028 -0.00043 3.05310 D96 -2.75312 -0.00001 0.00023 0.00052 0.00075 -2.75237 D97 0.21163 -0.00003 0.00034 -0.00033 0.00001 0.21163 D98 0.27310 -0.00001 0.00007 0.00083 0.00091 0.27401 D99 -3.04533 -0.00003 0.00018 -0.00002 0.00016 -3.04517 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.018455 0.001800 NO RMS Displacement 0.004554 0.001200 NO Predicted change in Energy=-4.788800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:18:24 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 -2.697569 0.511891 1.205115 2 1 0 -2.731056 0.960276 2.235096 3 1 0 -3.538635 -0.231383 1.141568 4 6 0 -2.949273 1.612528 0.176765 5 1 0 -3.201678 1.139011 -0.808377 6 1 0 -3.854798 2.186357 0.509134 7 6 0 -1.787343 2.576184 0.001488 8 1 0 -1.187638 2.597218 0.950694 9 1 0 -2.191666 3.611551 -0.149834 10 6 0 -0.891422 2.220150 -1.175463 11 1 0 -1.183212 2.830083 -2.069123 12 1 0 -1.052588 1.141229 -1.448332 13 6 0 0.580709 2.430872 -0.872025 14 1 0 0.825374 3.522837 -0.931523 15 1 0 0.780725 2.107449 0.186227 16 6 0 1.488354 1.651362 -1.811791 17 1 0 0.911032 0.827728 -2.311203 18 1 0 1.844447 2.337175 -2.624944 19 6 0 2.694125 1.049131 -1.109755 20 1 0 3.582012 1.103352 -1.794184 21 1 0 2.943002 1.652841 -0.197601 22 6 0 2.514062 -0.411737 -0.702672 23 1 0 2.553182 -1.054647 -1.623631 24 1 0 3.384145 -0.709055 -0.055798 25 6 0 1.247343 -0.622588 0.009633 26 6 0 0.117811 -1.193614 -0.681547 27 6 0 1.056602 -0.062644 1.324684 28 6 0 -1.208529 -0.972045 -0.186593 29 1 0 0.261493 -1.692848 -1.621479 30 6 0 -0.270539 0.187571 1.803588 31 1 0 1.903530 0.290996 1.882103 32 6 0 -1.406511 -0.151437 0.982453 33 1 0 -2.056218 -1.298470 -0.759249 34 1 0 -0.415202 0.722191 2.723700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123847 0.000000 3 H 1.124227 1.807772 0.000000 4 C 1.527174 2.170202 2.162914 0.000000 5 H 2.168307 3.084827 2.407032 1.121798 0.000000 6 H 2.151140 2.396876 2.519007 1.122375 1.805363 7 C 2.557056 2.913890 3.499891 1.519683 2.172945 8 H 2.587124 2.590639 3.683016 2.161467 3.045826 9 H 3.420485 3.606674 4.272024 2.162575 2.750865 10 C 3.442015 4.074733 4.287934 2.536232 2.576993 11 H 4.288115 4.941488 5.022861 3.105708 2.919488 12 H 3.184778 4.051869 3.843446 2.541746 2.242350 13 C 4.329446 4.773326 5.301995 3.772323 3.997425 14 H 5.103150 5.407623 6.118533 4.373276 4.681339 15 H 3.960110 4.224510 5.003967 3.762701 4.217422 16 C 5.284134 5.887132 6.126800 4.862962 4.823458 17 H 5.048391 5.826767 5.730871 4.659168 4.389734 18 H 6.215378 6.815502 7.054196 5.599503 5.495352 19 C 5.892165 6.374050 6.749479 5.815538 5.904184 20 H 6.984179 7.490688 7.816890 6.841168 6.855037 21 H 5.923295 6.212294 6.881518 5.904293 6.196302 22 C 5.626174 6.166374 6.329999 5.892290 5.923316 23 H 6.166541 6.846376 6.740499 6.374343 6.212502 24 H 6.329918 6.740219 7.041786 6.749520 6.881482 25 C 4.275343 4.825538 4.933549 4.757653 4.854499 26 C 3.794023 4.611084 4.197527 4.244777 4.059093 27 C 3.799761 4.027601 4.601978 4.491208 4.911911 28 C 2.521142 3.452033 2.782443 3.137234 2.969144 29 H 4.648286 5.555861 4.920496 4.946535 4.546879 30 C 2.520680 2.614845 3.360691 3.442770 4.039700 31 H 4.655880 4.695948 5.517103 5.310773 5.832749 32 C 1.468474 2.135286 2.139547 2.478068 2.845163 33 H 2.747265 3.810964 2.636160 3.185526 2.693660 34 H 2.749459 2.378781 3.628812 3.701499 4.518159 6 7 8 9 10 6 H 0.000000 7 C 2.164265 0.000000 8 H 2.734507 1.122978 0.000000 9 H 2.287232 1.121767 1.802250 0.000000 10 C 3.408901 1.521397 2.179556 2.162995 0.000000 11 H 3.768178 2.171836 3.028785 2.304634 1.120620 12 H 3.574402 2.168166 2.809532 3.014314 1.124501 13 C 4.652001 2.528203 2.545000 3.098649 1.517778 14 H 5.075991 2.931374 2.907185 3.117922 2.168845 15 H 4.647427 2.617024 2.167657 3.348189 2.159393 16 C 5.849974 3.856614 3.960669 4.488540 2.528195 17 H 5.702045 3.960665 4.263271 4.695521 2.545110 18 H 6.505889 4.488337 4.695354 4.903102 3.098334 19 C 6.841233 4.863158 4.659410 5.599856 3.772499 20 H 7.860300 5.850098 5.702241 6.506175 4.652061 21 H 6.855232 4.823729 4.390059 5.495784 3.997607 22 C 6.984336 5.284468 5.048763 6.215815 4.329859 23 H 7.490995 5.887623 5.827263 6.816088 4.773934 24 H 7.816960 6.127020 5.731114 7.054513 5.302298 25 C 5.845641 4.409255 4.145104 5.457119 3.749657 26 C 5.350098 4.278730 4.328836 5.357800 3.593924 27 C 5.463055 4.099059 3.500192 5.121050 3.905979 28 C 4.178789 3.600046 3.746131 4.687992 3.356863 29 H 6.044137 5.005636 5.207756 6.026639 4.103620 30 C 4.303216 3.354658 2.715676 4.385228 3.659456 31 H 6.215768 4.730892 3.967556 5.650264 4.569693 32 C 3.418102 2.923567 2.757539 4.007322 3.247513 33 H 4.121614 3.957772 4.342202 4.949549 3.729701 34 H 4.344987 3.567983 2.693685 4.445383 4.204062 11 12 13 14 15 11 H 0.000000 12 H 1.804071 0.000000 13 C 2.168831 2.159392 0.000000 14 H 2.410074 3.076669 1.120619 0.000000 15 H 3.076662 2.639395 1.124502 1.804073 0.000000 16 C 2.931359 2.617007 1.521387 2.171827 2.168140 17 H 2.907557 2.167633 2.179546 3.028938 2.809238 18 H 3.117469 3.347763 2.162993 2.304773 3.014458 19 C 4.373318 3.763107 2.536188 3.105352 2.541791 20 H 5.075879 4.647641 3.408887 3.767910 3.574555 21 H 4.681253 4.217916 2.576938 2.918882 2.242640 22 C 5.103569 3.960897 3.441942 4.287763 3.184477 23 H 5.408348 4.225420 4.074850 4.941426 4.051671 24 H 6.118801 5.004728 4.287730 5.022262 3.843055 25 C 4.706353 3.244441 3.247359 4.271812 2.775252 26 C 4.450637 2.722000 3.658888 4.775777 3.476997 27 C 4.990246 3.686137 3.357026 4.242594 2.466069 28 C 4.242728 2.466218 3.905258 4.989553 3.685025 29 H 4.769116 3.128703 4.203410 5.291254 4.240243 30 C 4.776372 3.477938 3.593874 4.450377 2.721571 31 H 5.620242 4.533578 3.730167 4.418564 2.726938 32 C 4.272171 2.775781 3.749194 4.705837 3.243539 33 H 4.418468 2.726580 4.568818 5.619452 4.532378 34 H 5.291900 4.241192 4.103738 4.768993 3.128571 16 17 18 19 20 16 C 0.000000 17 H 1.122980 0.000000 18 H 1.121766 1.802256 0.000000 19 C 1.519677 2.161461 2.162593 0.000000 20 H 2.164262 2.734485 2.287272 1.122376 0.000000 21 H 2.172927 3.045821 2.750841 1.121798 1.805366 22 C 2.557069 2.587151 3.420531 1.527179 2.151141 23 H 2.914060 2.590897 3.606853 2.170211 2.396776 24 H 3.499872 3.683048 4.272084 2.162909 2.519118 25 C 2.923443 2.757318 4.007209 2.478074 3.418084 26 C 3.354062 2.714923 4.384580 3.442479 4.302871 27 C 3.600236 3.746148 4.688218 3.137517 4.179064 28 C 4.098379 3.499385 5.120269 4.490889 5.462683 29 H 3.567233 2.692755 4.444522 3.701082 4.344469 30 C 4.278710 4.328674 5.357785 4.244889 5.350212 31 H 3.958260 4.342459 4.950133 3.186067 4.122173 32 C 4.408869 4.144628 5.456668 4.757511 5.845474 33 H 4.730047 3.966592 5.649241 5.310352 6.215261 34 H 5.005753 5.207714 6.026789 4.946734 6.044359 21 22 23 24 25 21 H 0.000000 22 C 2.168310 0.000000 23 H 3.084803 1.123846 0.000000 24 H 2.406921 1.124228 1.807771 0.000000 25 C 2.845309 1.468473 2.135284 2.139551 0.000000 26 C 4.039581 2.520674 2.614931 3.360848 1.442097 27 C 2.969637 2.521156 3.452011 2.782272 1.441971 28 C 4.911757 3.799732 4.027700 4.602057 2.488359 29 H 4.517915 2.749459 2.378896 3.629072 2.185837 30 C 4.059387 3.794010 4.611111 4.197377 2.485680 31 H 2.694494 2.747298 3.810902 2.635865 2.184345 32 C 4.854504 4.275312 4.825622 4.933486 2.865537 33 H 5.832485 4.655852 4.696080 5.517228 3.458542 34 H 4.547268 4.648269 5.555875 4.920276 3.455235 26 27 28 29 30 26 C 0.000000 27 C 2.487043 0.000000 28 C 1.432916 2.870851 0.000000 29 H 1.073942 3.459717 2.177021 0.000000 30 C 2.869562 1.432920 2.487037 3.943364 0.000000 31 H 3.459069 1.073808 3.944576 4.348219 2.177943 32 C 2.485676 2.488359 1.441964 3.455234 1.442089 33 H 2.177943 3.944577 1.073808 2.504148 3.459060 34 H 3.943364 2.177021 3.459712 5.017062 1.073942 31 32 33 34 31 H 0.000000 32 C 3.458538 0.000000 33 H 5.018241 2.184337 0.000000 34 H 2.504143 2.185832 4.348211 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0664773 0.6347338 0.4912624 Leave Link 202 at Fri May 8 17:18:24 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 17:18:24 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= 441.665259070 ECS= 5.556059327 EG= 0.607604507 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 447.828922903 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 523.8369521460 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:18:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 17:18:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:18:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:18:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.174058785410125E-02 DIIS: error= 5.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.174058785410125E-02 IErMin= 1 ErrMin= 5.36D-04 ErrMax= 5.36D-04 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.96D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.09D-04 MaxDP=1.32D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.181176870069066E-02 Delta-E= -0.000071180847 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.181176870069066E-02 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 2.28D-04 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 1.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: -0.594D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.593D+00 0.159D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=9.72D-04 DE=-7.12D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.182733452993489E-02 Delta-E= -0.000015565829 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.182733452993489E-02 IErMin= 3 ErrMin= 2.61D-05 ErrMax= 2.61D-05 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 3.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00-0.565D+00 0.138D+01 Coeff: 0.182D+00-0.565D+00 0.138D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.45D-04 DE=-1.56D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.182761024734646E-02 Delta-E= -0.000000275717 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.182761024734646E-02 IErMin= 4 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-01 0.254D+00-0.678D+00 0.151D+01 Coeff: -0.808D-01 0.254D+00-0.678D+00 0.151D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.67D-05 DE=-2.76D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.182761686187405E-02 Delta-E= -0.000000006615 Rises=F Damp=F DIIS: error= 7.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.182761686187405E-02 IErMin= 5 ErrMin= 7.15D-07 ErrMax= 7.15D-07 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-01-0.795D-01 0.217D+00-0.593D+00 0.143D+01 Coeff: 0.253D-01-0.795D-01 0.217D+00-0.593D+00 0.143D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=3.28D-06 DE=-6.61D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.182761711107560E-02 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.182761711107560E-02 IErMin= 6 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 4.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-02 0.249D-01-0.680D-01 0.193D+00-0.565D+00 0.142D+01 Coeff: -0.790D-02 0.249D-01-0.680D-01 0.193D+00-0.565D+00 0.142D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=5.00D-07 DE=-2.49D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.182761711789681E-02 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.182761711789681E-02 IErMin= 7 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 4.23D-14 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.798D-02 0.218D-01-0.618D-01 0.187D+00-0.570D+00 Coeff-Com: 0.143D+01 Coeff: 0.253D-02-0.798D-02 0.218D-01-0.618D-01 0.187D+00-0.570D+00 Coeff: 0.143D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=7.39D-08 DE=-6.82D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.182761711789681E-02 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.28D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin=-0.182761711789681E-02 IErMin= 8 ErrMin= 4.28D-09 ErrMax= 4.28D-09 EMaxC= 1.00D-01 BMatC= 1.81D-15 BMatP= 4.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-03 0.222D-02-0.606D-02 0.172D-01-0.526D-01 0.170D+00 Coeff-Com: -0.563D+00 0.143D+01 Coeff: -0.705D-03 0.222D-02-0.606D-02 0.172D-01-0.526D-01 0.170D+00 Coeff: -0.563D+00 0.143D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=1.87D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=2.27D-09 MaxDP=1.87D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.182761711790E-02 A.U. after 9 cycles Convg = 0.2271D-08 -V/T = 1.0000 KE=-1.240330979867D+02 PE=-8.724198884777D+02 EE= 4.726142067013D+02 Leave Link 502 at Fri May 8 17:18:25 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 17:18:25 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 17:18:25 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 17:18:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.23166643D-03 2.23380554D-01-1.25118118D-01 Cartesian Forces: Max 0.060658731 RMS 0.016426118 Leave Link 716 at Fri May 8 17:18:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:18:25 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 198.8205820161 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:18:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.382D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:18:25 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 17:18:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.039559853484 Leave Link 401 at Fri May 8 17:18:26 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:18:29 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 -0.000003 UV 0.000000 TOTAL -230.593426 ITN= 1 MaxIt= 64 E= -230.5934228236 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5934265186 DE=-3.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5934268305 DE=-3.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5934268684 DE=-3.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5934268756 DE=-7.24D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7494348943 ( 1) 0.9225340 ( 17) 0.1502941 ( 14)-0.1126280 ( 11)-0.1117318 ( 7)-0.0991429 ( 6) 0.0961144 ( 47) 0.0960323 ( 52)-0.0959688 ( 3)-0.0923978 ( 20) 0.0906790 ( 22)-0.0901540 ( 31)-0.0841424 ( 36)-0.0790698 ( 64)-0.0783992 ( 101)-0.0442373 ( 60)-0.0429715 ( 29)-0.0421849 ( 67) 0.0409480 ( 69)-0.0378929 ( 40)-0.0365834 ( 13) 0.0291325 ( 59) 0.0286769 ( 58)-0.0281937 ( 42) 0.0253891 ( 125) 0.0253268 ( 123)-0.0251164 ( 105) 0.0214090 ( 78) 0.0212618 ( 142) 0.0199631 ( 53) 0.0155938 ( 51) 0.0134569 ( 163)-0.0122713 ( 57)-0.0122565 ( 84)-0.0119022 ( 162) 0.0113085 ( 158) 0.0112983 ( 151) 0.0111758 ( 149)-0.0110363 ( 166)-0.0109278 ( 168) 0.0108352 ( 98) 0.0107111 ( 70)-0.0105762 ( 50)-0.0104970 ( 133) 0.0099914 ( 129) 0.0097965 ( 132)-0.0097423 ( 110) 0.0093867 ( 91) 0.0092570 ( 131) 0.0090657 ( 146) 0.0088771 ( ( 2) EIGENVALUE -230.5934268777 ( 2) 0.4782553 ( 9) 0.4706896 ( 5)-0.3893462 ( 4) 0.3885697 ( 24) 0.2139803 ( 21) 0.1745501 ( 30) 0.1538470 ( 25) 0.1519942 ( 49)-0.1471416 ( 19) 0.1268047 ( 45)-0.1200321 ( 34) 0.1140095 ( 12)-0.1128847 ( 79)-0.0696542 ( 81) 0.0686213 ( 90)-0.0607054 ( 96) 0.0603511 ( 61)-0.0581498 ( 99)-0.0552628 ( 76) 0.0507250 ( 112) 0.0485281 ( 95)-0.0460134 ( 150) 0.0396258 ( 54)-0.0323159 ( 94) 0.0318359 ( 87) 0.0316580 ( 127)-0.0311704 ( 38)-0.0294925 ( 118)-0.0284479 ( 148) 0.0279392 ( 88)-0.0277882 ( 92)-0.0275315 ( 154) 0.0270962 ( 33)-0.0264325 ( 143)-0.0244432 ( 15) 0.0235133 ( 124)-0.0195893 ( 156) 0.0189065 ( 66) 0.0178214 ( 164) 0.0173745 ( 141)-0.0172063 ( 85)-0.0165966 ( 114)-0.0157257 ( 72)-0.0148143 ( 109) 0.0140849 ( 120)-0.0105666 ( 152)-0.0103069 ( 174) 0.0095628 ( 169) 0.0093796 ( 23) 0.0090802 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.183812D+01 2 0.321618D-08 0.143872D+01 3 0.242147D-07 0.273504D-05 0.142539D+01 4 0.565757D-06 -0.860899D-08 -0.268962D-07 0.586543D+00 5 0.162159D-05 0.209298D-07 0.290994D-07 0.119891D-05 0.575089D+00 6 0.140028D-07 -0.949786D-06 -0.482325D-06 0.116666D-08 -0.766240D-07 6 6 0.136133D+00 MCSCF converged. Leave Link 510 at Fri May 8 17:18:41 2009, MaxMem= 157286400 cpu: 12.4 (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 17:18:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 418598 TIMES. Leave Link 702 at Fri May 8 17:18:44 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 862804 KCalc= 0 KAssym= 615230 1 0 175200 411012 46266 765 2 0 71280 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98928 175374 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:18:52 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.15100729D-03 1.85028684D-01-1.03633980D-01 Cartesian Forces: Max 0.014572802 RMS 0.003041892 Leave Link 716 at Fri May 8 17:18:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:18:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.647389892 ECS= 2.167984751 EG= 0.210565879 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.025940522 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 118.3103623569 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:18:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:18:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:18:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:18:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.626315823098338E-01 DIIS: error= 1.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.626315823098338E-01 IErMin= 1 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 1.93D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=7.54D-05 MaxDP=3.36D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.626257121420224E-01 Delta-E= -0.000005870168 Rises=F Damp=F DIIS: error= 7.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.626257121420224E-01 IErMin= 2 ErrMin= 7.34D-05 ErrMax= 7.34D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D+00 0.149D+01 Coeff: -0.493D+00 0.149D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=1.98D-04 DE=-5.87D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.626247340370583E-01 Delta-E= -0.000000978105 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.626247340370583E-01 IErMin= 3 ErrMin= 7.21D-06 ErrMax= 7.21D-06 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D+00-0.506D+00 0.136D+01 Coeff: 0.147D+00-0.506D+00 0.136D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=3.06D-05 DE=-9.78D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.626247163516354E-01 Delta-E= -0.000000017685 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.626247163516354E-01 IErMin= 4 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-01 0.304D+00-0.878D+00 0.166D+01 Coeff: -0.875D-01 0.304D+00-0.878D+00 0.166D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.06D-05 DE=-1.77D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.626247153074644E-01 Delta-E= -0.000000001044 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.626247153074644E-01 IErMin= 5 ErrMin= 4.05D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 5.43D-12 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-01-0.102D+00 0.300D+00-0.704D+00 0.148D+01 Coeff: 0.293D-01-0.102D+00 0.300D+00-0.704D+00 0.148D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=2.18D-06 DE=-1.04D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.626247152707009E-01 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 2.54D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.626247152707009E-01 IErMin= 6 ErrMin= 2.54D-08 ErrMax= 2.54D-08 EMaxC= 1.00D-01 BMatC= 6.83D-14 BMatP= 5.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-02 0.327D-01-0.963D-01 0.231D+00-0.529D+00 0.137D+01 Coeff: -0.939D-02 0.327D-01-0.963D-01 0.231D+00-0.529D+00 0.137D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.34D-07 DE=-3.68D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.626247152706014E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.20D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.626247152706014E-01 IErMin= 7 ErrMin= 8.20D-09 ErrMax= 8.20D-09 EMaxC= 1.00D-01 BMatC= 4.04D-15 BMatP= 6.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.926D-02 0.273D-01-0.657D-01 0.154D+00-0.526D+00 Coeff-Com: 0.142D+01 Coeff: 0.266D-02-0.926D-02 0.273D-01-0.657D-01 0.154D+00-0.526D+00 Coeff: 0.142D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=5.50D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=8.89D-09 MaxDP=5.50D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.626247152706E-01 A.U. after 8 cycles Convg = 0.8890D-08 -V/T = 1.0013 KE=-4.945695225151D+01 PE=-1.665303089415D+02 EE= 9.773952355143D+01 Leave Link 502 at Fri May 8 17:18:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:18:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:18:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:18:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.45201299D-03 1.96042748D-01-1.09803640D-01 Cartesian Forces: Max 0.076332576 RMS 0.018639705 Leave Link 716 at Fri May 8 17:18:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.062624715271 ONIOM: gridpoint 2 method: high system: model energy: -230.593426877674 ONIOM: gridpoint 3 method: low system: real energy: -0.001827617118 ONIOM: extrapolated energy = -230.657879210063 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-5.93066073D-03 2.12366490D-01-1.18948458D-01 ONIOM: Dipole moment (Debye): X= -0.0151 Y= 0.5398 Z= -0.3023 Tot= 0.6189 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:18:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.93066073D-03 2.12366490D-01-1.18948458D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139070 -0.000078807 0.000038169 2 1 0.000040533 0.000022833 -0.000045112 3 1 0.000079440 0.000045021 0.000021032 4 6 0.000083760 -0.000006324 -0.000000868 5 1 0.000046557 -0.000016783 0.000006699 6 1 -0.000042417 0.000040476 0.000034214 7 6 0.000014566 -0.000124615 0.000007535 8 1 -0.000017506 0.000001411 -0.000012258 9 1 -0.000082449 0.000078436 -0.000029735 10 6 -0.000051016 -0.000034436 0.000095935 11 1 0.000006044 0.000051484 -0.000035857 12 1 -0.000035962 0.000005474 -0.000048618 13 6 0.000052171 -0.000095590 -0.000019271 14 1 -0.000009883 0.000057523 -0.000025402 15 1 0.000033953 0.000046433 0.000020730 16 6 -0.000009028 -0.000073882 0.000098714 17 1 0.000017163 0.000012588 0.000004348 18 1 0.000079069 0.000069290 -0.000052849 19 6 -0.000080359 -0.000006874 0.000008171 20 1 0.000041370 -0.000006082 -0.000052539 21 1 -0.000045281 -0.000016599 0.000012374 22 6 0.000144285 -0.000068899 0.000044913 23 1 -0.000043346 0.000049181 0.000004310 24 1 -0.000081470 0.000001466 -0.000048207 25 6 0.000086155 -0.000064667 0.000011856 26 6 0.000069220 -0.000088845 -0.000080770 27 6 0.000088649 0.000116568 -0.000013922 28 6 -0.000094449 0.000066603 -0.000088716 29 1 -0.000022515 0.000031029 0.000014829 30 6 -0.000064820 0.000020636 0.000119503 31 1 -0.000029439 -0.000001018 -0.000011596 32 6 -0.000084522 -0.000047623 0.000051000 33 1 0.000029283 0.000010792 0.000005791 34 1 0.000021315 0.000003798 -0.000034402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144285 RMS 0.000055926 Leave Link 716 at Fri May 8 17:18:53 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 0.000106132 RMS 0.000028864 Search for a local minimum. Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28864D-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= -6.25D-06 DEPred=-4.79D-06 R= 1.30D+00 SS= 1.41D+00 RLast= 3.62D-02 DXNew= 8.4853D-01 1.0856D-01 Trust test= 1.30D+00 RLast= 3.62D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00180 0.00451 0.00539 0.00707 0.00980 Eigenvalues --- 0.01048 0.01794 0.01834 0.01939 0.02015 Eigenvalues --- 0.02085 0.02112 0.02127 0.02130 0.02229 Eigenvalues --- 0.02862 0.03484 0.03602 0.03760 0.03921 Eigenvalues --- 0.04346 0.04715 0.04728 0.04846 0.04914 Eigenvalues --- 0.05028 0.05146 0.05508 0.05867 0.06514 Eigenvalues --- 0.06717 0.08200 0.08368 0.08412 0.08438 Eigenvalues --- 0.08496 0.08580 0.08646 0.08830 0.09327 Eigenvalues --- 0.09664 0.11346 0.12234 0.12288 0.12298 Eigenvalues --- 0.12607 0.12694 0.13364 0.15800 0.15808 Eigenvalues --- 0.15866 0.15906 0.15924 0.20054 0.21925 Eigenvalues --- 0.21954 0.22054 0.22435 0.23745 0.23815 Eigenvalues --- 0.23894 0.28714 0.29185 0.29575 0.30066 Eigenvalues --- 0.30152 0.30297 0.30962 0.31148 0.31189 Eigenvalues --- 0.31270 0.31276 0.31284 0.31286 0.31289 Eigenvalues --- 0.31335 0.31339 0.31344 0.31374 0.31387 Eigenvalues --- 0.31412 0.31451 0.33488 0.35369 0.36486 Eigenvalues --- 0.36491 0.36496 0.37490 0.41122 0.41153 Eigenvalues --- 0.41173 0.44180 0.45668 0.45778 0.48427 Eigenvalues --- 0.556951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.52893801D-07. DIIS coeffs: 1.52674 -0.47096 -0.08385 0.01155 0.01652 Iteration 1 RMS(Cart)= 0.00471460 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12376 -0.00003 -0.00017 0.00002 -0.00015 2.12361 R2 2.12448 -0.00009 -0.00035 -0.00015 -0.00050 2.12399 R3 2.88594 -0.00001 0.00009 -0.00012 -0.00003 2.88591 R4 2.77501 -0.00001 -0.00001 -0.00005 -0.00006 2.77496 R5 2.11989 -0.00001 -0.00010 0.00001 -0.00009 2.11980 R6 2.12098 0.00007 -0.00023 0.00039 0.00016 2.12114 R7 2.87178 -0.00006 0.00005 -0.00006 -0.00001 2.87177 R8 2.12212 -0.00002 -0.00006 -0.00004 -0.00010 2.12202 R9 2.11983 0.00011 -0.00020 0.00051 0.00031 2.12014 R10 2.87502 0.00001 -0.00022 0.00038 0.00017 2.87519 R11 2.11766 0.00006 -0.00025 0.00030 0.00005 2.11772 R12 2.12500 0.00001 -0.00004 0.00012 0.00008 2.12508 R13 2.86818 0.00010 -0.00020 0.00077 0.00058 2.86876 R14 2.11766 0.00006 -0.00025 0.00030 0.00005 2.11772 R15 2.12500 0.00001 -0.00004 0.00012 0.00008 2.12508 R16 2.87500 0.00002 -0.00023 0.00042 0.00019 2.87520 R17 2.12213 -0.00002 -0.00006 -0.00004 -0.00010 2.12202 R18 2.11983 0.00011 -0.00020 0.00051 0.00031 2.12014 R19 2.87177 -0.00006 0.00004 -0.00004 0.00001 2.87178 R20 2.12098 0.00006 -0.00023 0.00039 0.00016 2.12114 R21 2.11989 -0.00001 -0.00010 0.00001 -0.00009 2.11980 R22 2.88595 -0.00001 0.00009 -0.00013 -0.00003 2.88592 R23 2.12376 -0.00003 -0.00017 0.00002 -0.00015 2.12361 R24 2.12448 -0.00009 -0.00035 -0.00015 -0.00050 2.12398 R25 2.77501 -0.00001 0.00000 -0.00005 -0.00006 2.77495 R26 2.72517 0.00006 0.00015 -0.00004 0.00011 2.72528 R27 2.72493 0.00007 0.00022 -0.00003 0.00019 2.72512 R28 2.70782 0.00010 0.00018 0.00002 0.00020 2.70802 R29 2.02946 -0.00003 0.00020 -0.00022 -0.00001 2.02944 R30 2.70783 0.00010 0.00019 0.00002 0.00020 2.70803 R31 2.02920 -0.00003 0.00020 -0.00021 -0.00002 2.02919 R32 2.72492 0.00007 0.00022 -0.00003 0.00019 2.72511 R33 2.02920 -0.00003 0.00020 -0.00021 -0.00002 2.02919 R34 2.72515 0.00007 0.00015 -0.00003 0.00012 2.72527 R35 2.02946 -0.00003 0.00020 -0.00022 -0.00001 2.02944 A1 1.86846 0.00001 0.00010 0.00025 0.00035 1.86882 A2 1.90146 0.00000 -0.00012 -0.00008 -0.00020 1.90127 A3 1.92344 0.00000 0.00005 -0.00001 0.00004 1.92349 A4 1.89138 0.00002 0.00066 -0.00001 0.00066 1.89204 A5 1.92893 0.00000 0.00009 -0.00003 0.00007 1.92899 A6 1.94803 -0.00003 -0.00075 -0.00011 -0.00087 1.94716 A7 1.90097 -0.00001 0.00031 -0.00034 -0.00002 1.90095 A8 1.87762 -0.00001 -0.00014 0.00006 -0.00008 1.87754 A9 1.99178 0.00002 0.00024 -0.00005 0.00018 1.99195 A10 1.86955 0.00002 0.00000 0.00037 0.00036 1.86992 A11 1.91602 -0.00001 -0.00003 -0.00010 -0.00013 1.91590 A12 1.90373 -0.00001 -0.00039 0.00010 -0.00029 1.90344 A13 1.89938 -0.00003 0.00015 -0.00023 -0.00008 1.89930 A14 1.90207 -0.00002 -0.00034 -0.00035 -0.00069 1.90139 A15 1.97260 0.00003 0.00039 0.00021 0.00060 1.97320 A16 1.86421 0.00001 0.00007 0.00012 0.00019 1.86439 A17 1.92175 0.00000 0.00008 0.00009 0.00017 1.92192 A18 1.90063 0.00000 -0.00037 0.00014 -0.00022 1.90041 A19 1.91369 0.00000 0.00024 -0.00030 -0.00007 1.91363 A20 1.90483 -0.00001 0.00008 0.00014 0.00021 1.90504 A21 1.96494 0.00003 -0.00012 0.00045 0.00034 1.96528 A22 1.86648 0.00000 0.00003 -0.00026 -0.00023 1.86624 A23 1.91391 -0.00001 0.00001 -0.00046 -0.00044 1.91346 A24 1.89730 0.00000 -0.00024 0.00041 0.00017 1.89747 A25 1.91393 -0.00001 0.00002 -0.00047 -0.00046 1.91347 A26 1.89730 0.00000 -0.00023 0.00039 0.00016 1.89746 A27 1.96494 0.00003 -0.00012 0.00046 0.00034 1.96529 A28 1.86648 0.00000 0.00003 -0.00026 -0.00023 1.86624 A29 1.91369 0.00000 0.00023 -0.00030 -0.00007 1.91363 A30 1.90480 -0.00001 0.00007 0.00016 0.00023 1.90503 A31 1.92174 0.00000 0.00008 0.00009 0.00017 1.92191 A32 1.90065 0.00000 -0.00037 0.00014 -0.00022 1.90042 A33 1.97256 0.00003 0.00038 0.00024 0.00062 1.97318 A34 1.86421 0.00001 0.00008 0.00011 0.00018 1.86440 A35 1.89937 -0.00003 0.00015 -0.00023 -0.00008 1.89929 A36 1.90211 -0.00002 -0.00034 -0.00036 -0.00070 1.90141 A37 1.90373 -0.00001 -0.00039 0.00010 -0.00028 1.90345 A38 1.91600 -0.00001 -0.00003 -0.00009 -0.00012 1.91589 A39 1.99179 0.00002 0.00023 -0.00006 0.00016 1.99196 A40 1.86956 0.00002 0.00000 0.00036 0.00036 1.86992 A41 1.87762 0.00000 -0.00014 0.00005 -0.00008 1.87754 A42 1.90097 -0.00001 0.00031 -0.00034 -0.00003 1.90095 A43 1.90147 0.00000 -0.00012 -0.00008 -0.00020 1.90127 A44 1.89136 0.00002 0.00067 -0.00001 0.00067 1.89203 A45 1.94804 -0.00003 -0.00075 -0.00012 -0.00088 1.94715 A46 1.86846 0.00001 0.00010 0.00026 0.00036 1.86882 A47 1.92344 0.00000 0.00005 -0.00001 0.00004 1.92349 A48 1.92893 0.00000 0.00009 -0.00002 0.00007 1.92900 A49 2.09441 0.00000 -0.00010 -0.00009 -0.00019 2.09422 A50 2.09522 0.00000 0.00006 -0.00016 -0.00010 2.09512 A51 2.07974 0.00000 -0.00006 0.00006 0.00000 2.07974 A52 2.09234 0.00000 0.00008 -0.00001 0.00007 2.09241 A53 2.09296 0.00002 0.00008 0.00003 0.00011 2.09307 A54 2.09213 -0.00001 -0.00015 -0.00009 -0.00024 2.09189 A55 2.08877 0.00001 0.00003 0.00011 0.00014 2.08891 A56 2.09090 0.00000 0.00012 -0.00001 0.00010 2.09100 A57 2.09381 -0.00001 -0.00012 -0.00003 -0.00015 2.09366 A58 2.08878 0.00001 0.00003 0.00010 0.00014 2.08891 A59 2.09381 -0.00001 -0.00012 -0.00003 -0.00015 2.09366 A60 2.09090 0.00000 0.00012 -0.00001 0.00011 2.09100 A61 2.09234 0.00000 0.00008 -0.00001 0.00007 2.09242 A62 2.09212 -0.00001 -0.00015 -0.00009 -0.00024 2.09188 A63 2.09297 0.00002 0.00008 0.00003 0.00011 2.09308 A64 2.09521 0.00000 0.00006 -0.00016 -0.00010 2.09511 A65 2.09443 0.00000 -0.00010 -0.00009 -0.00019 2.09424 A66 2.07975 0.00000 -0.00006 0.00006 0.00000 2.07975 D1 -2.86724 -0.00003 -0.00320 -0.00380 -0.00700 -2.87425 D2 -0.84644 -0.00001 -0.00312 -0.00351 -0.00663 -0.85307 D3 1.26827 -0.00002 -0.00356 -0.00338 -0.00694 1.26132 D4 -0.84005 0.00000 -0.00278 -0.00355 -0.00633 -0.84638 D5 1.18075 0.00001 -0.00270 -0.00326 -0.00596 1.17479 D6 -2.98773 0.00001 -0.00314 -0.00313 -0.00627 -2.99400 D7 1.28797 -0.00001 -0.00270 -0.00366 -0.00636 1.28161 D8 -2.97442 0.00000 -0.00262 -0.00337 -0.00599 -2.98040 D9 -0.85970 0.00000 -0.00306 -0.00324 -0.00630 -0.86601 D10 2.97592 0.00004 0.00346 0.00354 0.00700 2.98291 D11 -0.34485 0.00002 0.00282 0.00231 0.00513 -0.33972 D12 0.91420 0.00003 0.00325 0.00325 0.00649 0.92069 D13 -2.40656 0.00001 0.00260 0.00202 0.00462 -2.40194 D14 -1.19202 0.00002 0.00285 0.00335 0.00620 -1.18582 D15 1.77040 0.00000 0.00220 0.00213 0.00433 1.77473 D16 -0.45608 -0.00001 0.00008 0.00029 0.00037 -0.45571 D17 -2.48292 0.00000 0.00011 0.00046 0.00057 -2.48236 D18 1.68460 0.00000 0.00056 0.00038 0.00094 1.68553 D19 -2.59556 0.00001 -0.00047 0.00084 0.00037 -2.59519 D20 1.66078 0.00002 -0.00045 0.00102 0.00057 1.66135 D21 -0.45488 0.00001 0.00000 0.00094 0.00094 -0.45395 D22 1.64409 -0.00001 -0.00022 0.00040 0.00017 1.64426 D23 -0.38275 0.00000 -0.00020 0.00057 0.00037 -0.38238 D24 -2.49842 0.00000 0.00025 0.00049 0.00074 -2.49768 D25 1.69403 0.00002 0.00151 0.00229 0.00381 1.69783 D26 -0.34509 0.00003 0.00130 0.00270 0.00400 -0.34109 D27 -2.45343 0.00002 0.00162 0.00179 0.00342 -2.45001 D28 -2.46099 0.00001 0.00203 0.00221 0.00424 -2.45675 D29 1.78307 0.00002 0.00182 0.00262 0.00444 1.78751 D30 -0.32527 0.00001 0.00214 0.00171 0.00386 -0.32141 D31 -0.42245 0.00002 0.00195 0.00249 0.00444 -0.41801 D32 -2.46157 0.00004 0.00174 0.00290 0.00463 -2.45694 D33 1.71327 0.00003 0.00206 0.00199 0.00405 1.71732 D34 -1.35334 0.00000 0.00159 0.00063 0.00222 -1.35112 D35 0.68161 -0.00002 0.00150 0.00027 0.00178 0.68338 D36 2.79422 -0.00001 0.00136 0.00104 0.00240 2.79662 D37 0.78226 0.00000 0.00182 0.00022 0.00205 0.78431 D38 2.81721 -0.00001 0.00174 -0.00014 0.00160 2.81881 D39 -1.35336 0.00000 0.00159 0.00063 0.00222 -1.35114 D40 2.81720 -0.00001 0.00173 -0.00012 0.00162 2.81881 D41 -1.43104 -0.00002 0.00164 -0.00047 0.00117 -1.42987 D42 0.68158 -0.00001 0.00150 0.00029 0.00179 0.68337 D43 -0.32594 0.00001 0.00223 0.00181 0.00404 -0.32190 D44 1.71261 0.00003 0.00215 0.00208 0.00423 1.71684 D45 -2.45407 0.00002 0.00171 0.00188 0.00359 -2.45048 D46 -2.46169 0.00001 0.00212 0.00232 0.00444 -2.45725 D47 -0.42314 0.00002 0.00204 0.00259 0.00463 -0.41851 D48 1.69336 0.00002 0.00160 0.00239 0.00399 1.69735 D49 1.78238 0.00002 0.00191 0.00272 0.00463 1.78701 D50 -2.46225 0.00004 0.00183 0.00299 0.00482 -2.45743 D51 -0.34575 0.00003 0.00139 0.00279 0.00418 -0.34157 D52 -2.49849 0.00000 0.00028 0.00051 0.00078 -2.49771 D53 -0.45496 0.00001 0.00004 0.00096 0.00099 -0.45397 D54 1.68451 0.00000 0.00059 0.00040 0.00098 1.68550 D55 1.64405 -0.00001 -0.00019 0.00040 0.00021 1.64426 D56 -2.59561 0.00001 -0.00043 0.00084 0.00041 -2.59519 D57 -0.45613 -0.00001 0.00012 0.00029 0.00041 -0.45572 D58 -0.38282 0.00000 -0.00017 0.00059 0.00042 -0.38240 D59 1.66071 0.00002 -0.00042 0.00104 0.00062 1.66134 D60 -2.48300 0.00000 0.00013 0.00049 0.00062 -2.48238 D61 1.26858 -0.00002 -0.00362 -0.00343 -0.00706 1.26152 D62 -2.98742 0.00001 -0.00320 -0.00317 -0.00638 -2.99380 D63 -0.85940 0.00000 -0.00312 -0.00329 -0.00640 -0.86581 D64 -0.84614 -0.00001 -0.00318 -0.00357 -0.00675 -0.85289 D65 1.18104 0.00001 -0.00276 -0.00331 -0.00606 1.17498 D66 -2.97412 0.00000 -0.00267 -0.00342 -0.00609 -2.98022 D67 -2.86695 -0.00003 -0.00327 -0.00385 -0.00711 -2.87406 D68 -0.83976 0.00000 -0.00284 -0.00359 -0.00643 -0.84620 D69 1.28826 -0.00001 -0.00276 -0.00370 -0.00646 1.28180 D70 1.76982 0.00000 0.00227 0.00223 0.00449 1.77432 D71 -1.19252 0.00002 0.00290 0.00345 0.00635 -1.18617 D72 -0.34544 0.00002 0.00289 0.00242 0.00530 -0.34013 D73 2.97541 0.00004 0.00352 0.00364 0.00716 2.98257 D74 -2.40715 0.00001 0.00267 0.00212 0.00479 -2.40236 D75 0.91369 0.00003 0.00331 0.00334 0.00665 0.92034 D76 -2.75224 -0.00001 0.00025 0.00090 0.00115 -2.75109 D77 0.27413 -0.00001 0.00038 0.00019 0.00058 0.27470 D78 0.21169 -0.00003 -0.00037 -0.00033 -0.00070 0.21099 D79 -3.04513 -0.00003 -0.00024 -0.00104 -0.00128 -3.04640 D80 2.72604 0.00003 -0.00036 -0.00013 -0.00049 2.72555 D81 -0.26625 0.00000 -0.00058 -0.00062 -0.00121 -0.26746 D82 -0.23780 0.00004 0.00028 0.00110 0.00137 -0.23643 D83 3.05309 0.00002 0.00005 0.00060 0.00065 3.05375 D84 0.02616 -0.00002 0.00010 -0.00076 -0.00066 0.02550 D85 3.01825 0.00001 0.00034 -0.00029 0.00005 3.01830 D86 -3.00026 -0.00002 -0.00005 -0.00006 -0.00011 -3.00037 D87 -0.00817 0.00001 0.00019 0.00042 0.00061 -0.00757 D88 0.02622 -0.00002 0.00009 -0.00078 -0.00069 0.02553 D89 -3.00022 -0.00002 -0.00005 -0.00008 -0.00013 -3.00035 D90 3.01825 0.00001 0.00033 -0.00028 0.00005 3.01831 D91 -0.00818 0.00001 0.00019 0.00042 0.00061 -0.00757 D92 2.72618 0.00003 -0.00038 -0.00014 -0.00052 2.72565 D93 -0.23775 0.00004 0.00027 0.00108 0.00135 -0.23640 D94 -0.26616 0.00000 -0.00060 -0.00062 -0.00122 -0.26738 D95 3.05310 0.00002 0.00005 0.00061 0.00065 3.05375 D96 -2.75237 -0.00001 0.00027 0.00092 0.00119 -2.75118 D97 0.21163 -0.00003 -0.00036 -0.00032 -0.00067 0.21096 D98 0.27401 -0.00001 0.00039 0.00021 0.00061 0.27461 D99 -3.04517 -0.00003 -0.00024 -0.00102 -0.00126 -3.04643 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.019124 0.001800 NO RMS Displacement 0.004716 0.001200 NO Predicted change in Energy=-2.318627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:18:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695810 0.513743 1.208538 2 1 0 -2.725341 0.967783 2.236074 3 1 0 -3.537327 -0.229166 1.151688 4 6 0 -2.949147 1.609300 0.175202 5 1 0 -3.198220 1.130909 -0.808378 6 1 0 -3.856954 2.181826 0.503858 7 6 0 -1.790098 2.576025 -0.002188 8 1 0 -1.191925 2.602667 0.947779 9 1 0 -2.198327 3.609382 -0.157914 10 6 0 -0.891189 2.219438 -1.176806 11 1 0 -1.181333 2.828432 -2.071677 12 1 0 -1.051073 1.140208 -1.449382 13 6 0 0.580490 2.431712 -0.870742 14 1 0 0.823423 3.524165 -0.928887 15 1 0 0.779299 2.107953 0.187679 16 6 0 1.491080 1.654584 -1.809798 17 1 0 0.915072 0.833316 -2.314472 18 1 0 1.851123 2.343269 -2.619000 19 6 0 2.694113 1.048780 -1.106135 20 1 0 3.584292 1.105612 -1.787506 21 1 0 2.939860 1.648417 -0.190510 22 6 0 2.512269 -0.413781 -0.706047 23 1 0 2.547070 -1.051760 -1.630506 24 1 0 3.382951 -0.716693 -0.063044 25 6 0 1.246757 -0.624552 0.008360 26 6 0 0.115778 -1.194453 -0.681504 27 6 0 1.057954 -0.063565 1.323356 28 6 0 -1.209889 -0.971552 -0.185036 29 1 0 0.257646 -1.693405 -1.621853 30 6 0 -0.268493 0.187246 1.804187 31 1 0 1.905725 0.289813 1.879642 32 6 0 -1.405899 -0.151378 0.984770 33 1 0 -2.058431 -1.297247 -0.756827 34 1 0 -0.411370 0.722488 2.724207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123768 0.000000 3 H 1.123965 1.807733 0.000000 4 C 1.527157 2.169982 2.163201 0.000000 5 H 2.168240 3.085273 2.409701 1.121751 0.000000 6 H 2.151124 2.398962 2.516888 1.122460 1.805636 7 C 2.557182 2.910487 3.500477 1.519678 2.172812 8 H 2.587135 2.585326 3.682630 2.161361 3.045551 9 H 3.420185 3.603744 4.271116 2.162181 2.750586 10 C 3.443242 4.071670 4.291805 2.536805 2.577406 11 H 4.290831 4.939907 5.028886 3.108039 2.923241 12 H 3.187814 4.051603 3.849963 2.542047 2.240806 13 C 4.328528 4.766960 5.303481 3.772094 3.996827 14 H 5.100610 5.398684 6.118205 4.372414 4.681432 15 H 3.957277 4.216445 5.002470 3.761664 4.215140 16 C 5.286011 5.883789 6.132193 4.863937 4.823547 17 H 5.054918 5.829078 5.741689 4.661846 4.390450 18 H 6.218666 6.812321 7.061933 5.602576 5.499457 19 C 5.890267 6.367684 6.749945 5.813982 5.900423 20 H 6.983285 7.484628 7.819076 6.840449 6.852868 21 H 5.916553 6.200490 6.876102 5.900481 6.190768 22 C 5.625835 6.164199 6.331104 5.890375 5.916606 23 H 6.164313 6.843048 6.740709 6.367905 6.200668 24 H 6.331053 6.740522 7.042976 6.749997 6.876116 25 C 4.275508 4.824500 4.934672 4.756420 4.848353 26 C 3.794103 4.610801 4.199709 4.241313 4.050430 27 C 3.799633 4.026171 4.601468 4.491502 4.907757 28 C 2.521132 3.452446 2.784769 3.132983 2.960128 29 H 4.648173 5.555513 4.923246 4.941738 4.536683 30 C 2.520568 2.613784 3.359230 3.444086 4.037238 31 H 4.655603 4.693981 5.515983 5.311867 5.829506 32 C 1.468444 2.135231 2.139369 2.477297 2.841136 33 H 2.747471 3.812163 2.640144 3.179633 2.682856 34 H 2.749452 2.377584 3.626302 3.704615 4.518019 6 7 8 9 10 6 H 0.000000 7 C 2.164110 0.000000 8 H 2.734328 1.122923 0.000000 9 H 2.286242 1.121931 1.802464 0.000000 10 C 3.409077 1.521485 2.179717 2.163029 0.000000 11 H 3.769672 2.171885 3.027902 2.303616 1.120648 12 H 3.573945 2.168433 2.811584 3.013453 1.124543 13 C 4.652190 2.528814 2.545133 3.101105 1.518082 14 H 5.075486 2.930568 2.903905 3.119717 2.168795 15 H 4.647609 2.618576 2.169844 3.352608 2.159810 16 C 5.850851 3.857802 3.962525 4.490175 2.528823 17 H 5.703832 3.962529 4.267590 4.695800 2.545230 18 H 6.508490 4.490030 4.695672 4.904898 3.100892 19 C 6.840493 4.864085 4.662019 5.602836 3.772244 20 H 7.860071 5.850943 5.703964 6.508695 4.652257 21 H 6.852982 4.823736 4.390666 5.499765 3.996972 22 C 6.983412 5.286277 5.055211 6.219003 4.328855 23 H 7.484859 5.884154 5.829449 6.812750 4.767411 24 H 7.819144 6.132384 5.741900 7.062195 5.303735 25 C 5.845438 4.412062 4.152664 5.460993 3.750161 26 C 5.346676 4.279058 4.333909 5.357804 3.593599 27 C 5.465316 4.103158 3.508819 5.127189 3.906670 28 C 4.174365 3.599358 3.749484 4.686438 3.356723 29 H 6.038708 5.004458 5.211573 6.024489 4.102222 30 C 4.306536 3.359247 2.724045 4.391482 3.661130 31 H 6.219402 4.735732 3.976569 5.658128 4.570345 32 C 3.418010 2.925820 2.762593 4.009612 3.249323 33 H 4.114361 3.955214 4.343483 4.945026 3.729062 34 H 4.351053 3.573475 2.701858 4.453538 4.205828 11 12 13 14 15 11 H 0.000000 12 H 1.803972 0.000000 13 C 2.168790 2.159815 0.000000 14 H 2.410199 3.076995 1.120647 0.000000 15 H 3.076988 2.639462 1.124545 1.803974 0.000000 16 C 2.930578 2.618591 1.521488 2.171889 2.168430 17 H 2.904195 2.169859 2.179718 3.028021 2.811386 18 H 3.119413 3.352327 2.163038 2.303728 3.013573 19 C 4.372472 3.761993 2.536792 3.107801 2.542108 20 H 5.075435 4.647809 3.409079 3.769485 3.574077 21 H 4.681395 4.215517 2.577382 2.922831 2.241032 22 C 5.100940 3.957883 3.443214 4.290603 3.187643 23 H 5.399213 4.217127 4.071763 4.939869 4.051492 24 H 6.118432 5.003058 4.291692 5.028493 3.849739 25 C 4.705876 3.243365 3.249228 4.274283 2.777994 26 C 4.449570 2.720629 3.660715 4.777793 3.478738 27 C 4.990420 3.685803 3.356850 4.242571 2.466353 28 C 4.242653 2.466440 3.906130 4.989903 3.684987 29 H 4.766551 3.125996 4.205351 5.293707 4.242269 30 C 4.778227 3.479408 3.593556 4.449382 2.720309 31 H 5.620269 4.533015 3.729422 4.418172 2.727124 32 C 4.274525 2.778344 3.749802 4.705483 3.242687 33 H 4.418071 2.726828 4.569684 5.619670 4.532128 34 H 5.294180 4.242942 4.102304 4.766467 3.125889 16 17 18 19 20 16 C 0.000000 17 H 1.122925 0.000000 18 H 1.121929 1.802466 0.000000 19 C 1.519680 2.161363 2.162196 0.000000 20 H 2.164117 2.734332 2.286274 1.122459 0.000000 21 H 2.172809 3.045550 2.750588 1.121752 1.805637 22 C 2.557191 2.587146 3.420208 1.527161 2.151126 23 H 2.910594 2.585486 3.603842 2.169989 2.398902 24 H 3.500469 3.682647 4.271156 2.163200 2.516964 25 C 2.925723 2.762417 4.009519 2.477293 3.417993 26 C 3.358796 2.723472 4.390989 3.443866 4.306289 27 C 3.599484 3.749480 4.686591 3.133170 4.174544 28 C 4.102642 3.508206 5.126598 4.491257 5.465042 29 H 3.572913 2.701157 4.452887 3.704310 4.350691 30 C 4.279026 4.333773 5.357778 4.241374 5.346738 31 H 3.955565 4.343660 4.945446 3.180008 4.114741 32 C 4.411756 4.152292 5.460642 4.756296 5.845301 33 H 4.735090 3.975837 5.657354 5.311547 6.219031 34 H 5.004530 5.211528 6.024589 4.941863 6.038846 21 22 23 24 25 21 H 0.000000 22 C 2.168241 0.000000 23 H 3.085259 1.123767 0.000000 24 H 2.409631 1.123964 1.807734 0.000000 25 C 2.841221 1.468443 2.135229 2.139372 0.000000 26 C 4.037131 2.520560 2.613837 3.359340 1.442156 27 C 2.960446 2.521142 3.452433 2.784653 1.442070 28 C 4.907615 3.799608 4.026233 4.601523 2.488558 29 H 4.517830 2.749448 2.377655 3.626484 2.185951 30 C 4.050601 3.794094 4.610818 4.199608 2.485959 31 H 2.683425 2.747494 3.812122 2.639940 2.184490 32 C 4.848316 4.275483 4.824553 4.934630 2.865981 33 H 5.829285 4.655576 4.694062 5.516069 3.458655 34 H 4.536923 4.648163 5.555524 4.923097 3.455391 26 27 28 29 30 26 C 0.000000 27 C 2.487180 0.000000 28 C 1.433024 2.871027 0.000000 29 H 1.073935 3.459931 2.176964 0.000000 30 C 2.869741 1.433027 2.487175 3.943528 0.000000 31 H 3.459252 1.073800 3.944741 4.348538 2.177944 32 C 2.485955 2.488558 1.442064 3.455388 1.442151 33 H 2.177940 3.944741 1.073800 2.503881 3.459246 34 H 3.943528 2.176965 3.459927 5.017206 1.073934 31 32 33 34 31 H 0.000000 32 C 3.458655 0.000000 33 H 5.018392 2.184484 0.000000 34 H 2.503882 2.185948 4.348532 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0659332 0.6347856 0.4912037 Leave Link 202 at Fri May 8 17:18:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:18:54 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= 441.638683278 ECS= 5.555498637 EG= 0.607669667 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 447.801851581 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 523.8098808243 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:18:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 17:18:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:18:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:18:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.166375954643172E-02 DIIS: error= 5.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.166375954643172E-02 IErMin= 1 ErrMin= 5.45D-04 ErrMax= 5.45D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 2.17D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.15D-04 MaxDP=1.35D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.174236506461511E-02 Delta-E= -0.000078605518 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.174236506461511E-02 IErMin= 2 ErrMin= 2.31D-04 ErrMax= 2.31D-04 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 2.17D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.592D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.591D+00 0.159D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=7.89D-05 MaxDP=9.90D-04 DE=-7.86D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.175952018173575E-02 Delta-E= -0.000017155117 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.175952018173575E-02 IErMin= 3 ErrMin= 2.66D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 3.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00-0.566D+00 0.138D+01 Coeff: 0.182D+00-0.566D+00 0.138D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.47D-04 DE=-1.72D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.175982831672172E-02 Delta-E= -0.000000308135 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.175982831672172E-02 IErMin= 4 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 5.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-01 0.259D+00-0.692D+00 0.152D+01 Coeff: -0.823D-01 0.259D+00-0.692D+00 0.152D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.70D-05 DE=-3.08D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.175983598546736E-02 Delta-E= -0.000000007669 Rises=F Damp=F DIIS: error= 6.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.175983598546736E-02 IErMin= 5 ErrMin= 6.66D-07 ErrMax= 6.66D-07 EMaxC= 1.00D-01 BMatC= 4.97D-11 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-01-0.833D-01 0.227D+00-0.606D+00 0.144D+01 Coeff: 0.264D-01-0.833D-01 0.227D+00-0.606D+00 0.144D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=3.35D-06 DE=-7.67D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.175983627548248E-02 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.175983627548248E-02 IErMin= 6 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 4.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-02 0.274D-01-0.749D-01 0.206D+00-0.593D+00 0.144D+01 Coeff: -0.869D-02 0.274D-01-0.749D-01 0.206D+00-0.593D+00 0.144D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=7.24D-07 DE=-2.90D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.175983628503218E-02 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.175983628503218E-02 IErMin= 7 ErrMin= 3.15D-08 ErrMax= 3.15D-08 EMaxC= 1.00D-01 BMatC= 6.30D-14 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.998D-02 0.273D-01-0.751D-01 0.223D+00-0.644D+00 Coeff-Com: 0.148D+01 Coeff: 0.316D-02-0.998D-02 0.273D-01-0.751D-01 0.223D+00-0.644D+00 Coeff: 0.148D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.40D-07 DE=-9.55D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.175983628571430E-02 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.76D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.175983628571430E-02 IErMin= 8 ErrMin= 9.76D-09 ErrMax= 9.76D-09 EMaxC= 1.00D-01 BMatC= 4.47D-15 BMatP= 6.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.356D-02-0.972D-02 0.268D-01-0.798D-01 0.243D+00 Coeff-Com: -0.710D+00 0.153D+01 Coeff: -0.113D-02 0.356D-02-0.972D-02 0.268D-01-0.798D-01 0.243D+00 Coeff: -0.710D+00 0.153D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=9.94D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=4.96D-09 MaxDP=9.94D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.175983628571E-02 A.U. after 9 cycles Convg = 0.4963D-08 -V/T = 1.0000 KE=-1.240321712926D+02 PE=-8.723671862662D+02 EE= 4.725877168982D+02 Leave Link 502 at Fri May 8 17:18:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:18:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:18:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:18:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.26029803D-03 2.24377555D-01-1.25684028D-01 Cartesian Forces: Max 0.060767233 RMS 0.016456415 Leave Link 716 at Fri May 8 17:18:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 17:18:55 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 198.8094238626 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:18:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.390D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:18:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:18:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.039462165081 Leave Link 401 at Fri May 8 17:18:56 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 17:18:58 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 -0.000003 UV 0.000000 TOTAL -230.593417 ITN= 1 MaxIt= 64 E= -230.5934132465 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5934177614 DE=-4.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5934181427 DE=-3.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5934181884 DE=-4.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5934181968 DE=-8.37D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7493891053 ( 1) 0.9225016 ( 17) 0.1503129 ( 14)-0.1109209 ( 11)-0.1101187 ( 7)-0.0995480 ( 6) 0.0965890 ( 47) 0.0950652 ( 52)-0.0950024 ( 3)-0.0941587 ( 20) 0.0911580 ( 22)-0.0906532 ( 31)-0.0857479 ( 36)-0.0802813 ( 64)-0.0796056 ( 101)-0.0442506 ( 60)-0.0429968 ( 29)-0.0421726 ( 67) 0.0409594 ( 69)-0.0379020 ( 40)-0.0365825 ( 59) 0.0283790 ( 58)-0.0279196 ( 13) 0.0258447 ( 42) 0.0257497 ( 125) 0.0250724 ( 123)-0.0248719 ( 105) 0.0217321 ( 78) 0.0216179 ( 142) 0.0202827 ( 53) 0.0156020 ( 51) 0.0134490 ( 57)-0.0124351 ( 163)-0.0122772 ( 84)-0.0118990 ( 151) 0.0112304 ( 162) 0.0111170 ( 158) 0.0111091 ( 149)-0.0110942 ( 166)-0.0109844 ( 168) 0.0108944 ( 98) 0.0107174 ( 50)-0.0106415 ( 70)-0.0103850 ( 133) 0.0099916 ( 129) 0.0096982 ( 132)-0.0096467 ( 110) 0.0093987 ( 91) 0.0093949 ( 131) 0.0090649 ( 146) 0.0088701 ( ( 2) EIGENVALUE -230.5934181990 ( 2) 0.4732614 ( 9) 0.4658670 ( 5)-0.3952065 ( 4) 0.3944431 ( 24) 0.2139345 ( 21) 0.1771518 ( 25) 0.1519077 ( 30) 0.1510344 ( 49)-0.1470295 ( 19) 0.1285391 ( 45)-0.1217520 ( 34) 0.1120347 ( 12)-0.1109079 ( 79)-0.0689436 ( 81) 0.0679426 ( 90)-0.0600953 ( 96) 0.0597419 ( 61)-0.0590251 ( 99)-0.0561309 ( 76) 0.0514911 ( 112) 0.0492867 ( 95)-0.0462596 ( 150) 0.0396189 ( 54)-0.0324675 ( 94) 0.0319891 ( 87) 0.0318140 ( 127)-0.0313283 ( 38)-0.0302708 ( 118)-0.0284445 ( 148) 0.0279298 ( 88)-0.0279183 ( 92)-0.0276701 ( 154) 0.0274960 ( 33)-0.0269464 ( 15) 0.0240665 ( 143)-0.0240096 ( 124)-0.0198713 ( 156) 0.0191858 ( 66) 0.0172478 ( 164) 0.0170715 ( 141)-0.0169035 ( 85)-0.0166699 ( 114)-0.0147858 ( 72)-0.0142328 ( 109) 0.0131290 ( 120)-0.0104567 ( 152)-0.0102027 ( 108) 0.0094778 ( 174) 0.0094683 ( 169) 0.0092893 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.183806D+01 2 -0.185356D-07 0.143860D+01 3 0.428903D-07 -0.869448D-06 0.142547D+01 4 -0.455854D-06 0.935454D-08 -0.408711D-07 0.586516D+00 5 -0.354044D-07 0.307968D-07 0.365131D-07 0.217353D-06 0.575172D+00 6 0.141716D-07 -0.145555D-05 -0.162111D-05 0.558293D-08 -0.918633D-07 6 6 0.136177D+00 MCSCF converged. Leave Link 510 at Fri May 8 17:19:11 2009, MaxMem= 157286400 cpu: 12.2 (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 17:19:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 418576 TIMES. Leave Link 702 at Fri May 8 17:19:14 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 862773 KCalc= 0 KAssym= 615261 1 0 175200 411012 46266 765 2 0 71280 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98928 175374 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:19:21 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.17204220D-03 1.85704225D-01-1.04020671D-01 Cartesian Forces: Max 0.014641884 RMS 0.003049687 Leave Link 716 at Fri May 8 17:19:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:19:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.644081143 ECS= 2.167646661 EG= 0.210587472 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.022315276 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 118.3067371103 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:19:22 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 17:19:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:19:22 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 17:19:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.627122702708647E-01 DIIS: error= 2.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.627122702708647E-01 IErMin= 1 ErrMin= 2.25D-04 ErrMax= 2.25D-04 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 2.39D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.38D-05 MaxDP=3.77D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.627050178001127E-01 Delta-E= -0.000007252471 Rises=F Damp=F DIIS: error= 8.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.627050178001127E-01 IErMin= 2 ErrMin= 8.47D-05 ErrMax= 8.47D-05 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D+00 0.149D+01 Coeff: -0.491D+00 0.149D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=2.23D-04 DE=-7.25D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.627038089191245E-01 Delta-E= -0.000001208881 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.627038089191245E-01 IErMin= 3 ErrMin= 8.17D-06 ErrMax= 8.17D-06 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D+00-0.509D+00 0.136D+01 Coeff: 0.147D+00-0.509D+00 0.136D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=3.60D-05 DE=-1.21D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.627037862652315E-01 Delta-E= -0.000000022654 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.627037862652315E-01 IErMin= 4 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-01 0.311D+00-0.897D+00 0.167D+01 Coeff: -0.891D-01 0.311D+00-0.897D+00 0.167D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=9.10D-06 DE=-2.27D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.627037848907719E-01 Delta-E= -0.000000001374 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.627037848907719E-01 IErMin= 5 ErrMin= 3.74D-07 ErrMax= 3.74D-07 EMaxC= 1.00D-01 BMatC= 7.33D-12 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-01-0.996D-01 0.292D+00-0.688D+00 0.147D+01 Coeff: 0.285D-01-0.996D-01 0.292D+00-0.688D+00 0.147D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=2.09D-06 DE=-1.37D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.627037848393144E-01 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.627037848393144E-01 IErMin= 6 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 7.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-02 0.342D-01-0.101D+00 0.244D+00-0.576D+00 0.141D+01 Coeff: -0.977D-02 0.342D-01-0.101D+00 0.244D+00-0.576D+00 0.141D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=2.98D-07 DE=-5.15D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.627037848383054E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.627037848383054E-01 IErMin= 7 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 1.64D-14 BMatP= 1.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-02-0.112D-01 0.330D-01-0.803D-01 0.196D+00-0.667D+00 Coeff-Com: 0.153D+01 Coeff: 0.319D-02-0.112D-01 0.330D-01-0.803D-01 0.196D+00-0.667D+00 Coeff: 0.153D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=1.52D-07 DE=-1.01D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.627037848379928E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.31D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.627037848379928E-01 IErMin= 8 ErrMin= 8.31D-09 ErrMax= 8.31D-09 EMaxC= 1.00D-01 BMatC= 2.66D-15 BMatP= 1.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-03 0.163D-02-0.478D-02 0.118D-01-0.300D-01 0.154D+00 Coeff-Com: -0.708D+00 0.158D+01 Coeff: -0.465D-03 0.163D-02-0.478D-02 0.118D-01-0.300D-01 0.154D+00 Coeff: -0.708D+00 0.158D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=8.81D-08 DE=-3.13D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.627037848379928E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.92D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.627037848379928E-01 IErMin= 9 ErrMin= 3.92D-09 ErrMax= 3.92D-09 EMaxC= 1.00D-01 BMatC= 6.01D-16 BMatP= 2.66D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-03 0.744D-03-0.219D-02 0.523D-02-0.119D-01-0.156D-02 Coeff-Com: 0.298D+00-0.130D+01 0.201D+01 Coeff: -0.213D-03 0.744D-03-0.219D-02 0.523D-02-0.119D-01-0.156D-02 Coeff: 0.298D+00-0.130D+01 0.201D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=8.50D-09 MaxDP=5.92D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=8.50D-09 MaxDP=5.92D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.627037848380E-01 A.U. after 10 cycles Convg = 0.8498D-08 -V/T = 1.0013 KE=-4.945663120665D+01 PE=-1.665238142413D+02 EE= 9.773641212254D+01 Leave Link 502 at Fri May 8 17:19:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:19:22 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 17:19:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Fri May 8 17:19:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.47766689D-03 1.96808370D-01-1.10240918D-01 Cartesian Forces: Max 0.076427475 RMS 0.018666092 Leave Link 716 at Fri May 8 17:19:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.062703784838 ONIOM: gridpoint 2 method: high system: model energy: -230.593418199005 ONIOM: gridpoint 3 method: low system: real energy: -0.001759836286 ONIOM: extrapolated energy = -230.657881820128 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-5.95467334D-03 2.13273411D-01-1.19463780D-01 ONIOM: Dipole moment (Debye): X= -0.0151 Y= 0.5421 Z= -0.3036 Tot= 0.6215 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:19:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.95467334D-03 2.13273411D-01-1.19463780D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016268 0.000043957 -0.000033679 2 1 0.000008059 0.000014099 0.000018593 3 1 -0.000045796 -0.000018292 -0.000011898 4 6 -0.000008676 0.000021908 -0.000008361 5 1 0.000002151 -0.000029899 -0.000008519 6 1 -0.000018176 0.000003959 0.000007407 7 6 0.000061174 -0.000054902 -0.000026244 8 1 0.000017524 0.000005577 -0.000021807 9 1 -0.000010765 0.000019834 -0.000005097 10 6 0.000099795 -0.000066302 0.000125154 11 1 0.000003991 0.000051179 -0.000021800 12 1 0.000006587 0.000037222 -0.000011481 13 6 -0.000090590 -0.000147203 -0.000008871 14 1 -0.000006489 0.000044698 -0.000032695 15 1 -0.000007195 0.000028694 -0.000026529 16 6 -0.000060487 -0.000008366 0.000065159 17 1 -0.000018378 0.000021611 0.000007632 18 1 0.000009958 0.000015419 -0.000013662 19 6 0.000005732 0.000020102 -0.000014669 20 1 0.000017726 -0.000003143 -0.000007717 21 1 -0.000001653 -0.000008457 0.000029640 22 6 -0.000018466 0.000051064 -0.000020120 23 1 -0.000008338 -0.000008364 -0.000021713 24 1 0.000046332 0.000002025 0.000020501 25 6 -0.000063299 -0.000043746 0.000045367 26 6 -0.000006535 -0.000038714 -0.000012703 27 6 -0.000004935 0.000042396 -0.000022509 28 6 0.000002385 0.000039592 -0.000025006 29 1 -0.000001902 0.000023695 0.000018155 30 6 0.000008482 -0.000008143 0.000039186 31 1 -0.000014853 -0.000006085 -0.000021138 32 6 0.000064656 -0.000057601 0.000013151 33 1 0.000014431 0.000015800 0.000015770 34 1 0.000001282 -0.000003617 -0.000029496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147203 RMS 0.000035874 Leave Link 716 at Fri May 8 17:19:23 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 0.000162950 RMS 0.000020917 Search for a local minimum. Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20917D-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= -2.61D-06 DEPred=-2.32D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 3.93D-02 DXNew= 8.4853D-01 1.1787D-01 Trust test= 1.13D+00 RLast= 3.93D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00158 0.00451 0.00519 0.00708 0.00968 Eigenvalues --- 0.00980 0.01772 0.01796 0.01912 0.02016 Eigenvalues --- 0.02082 0.02112 0.02127 0.02130 0.02229 Eigenvalues --- 0.02861 0.03491 0.03601 0.03759 0.03931 Eigenvalues --- 0.04346 0.04718 0.04739 0.04903 0.04914 Eigenvalues --- 0.05021 0.05146 0.05488 0.05867 0.06524 Eigenvalues --- 0.06747 0.08199 0.08372 0.08414 0.08443 Eigenvalues --- 0.08564 0.08581 0.08665 0.08966 0.09319 Eigenvalues --- 0.09713 0.11433 0.12237 0.12291 0.12357 Eigenvalues --- 0.12605 0.12737 0.13364 0.15800 0.15809 Eigenvalues --- 0.15905 0.15911 0.16062 0.20082 0.21926 Eigenvalues --- 0.21955 0.22095 0.22435 0.23793 0.23889 Eigenvalues --- 0.24086 0.28698 0.29184 0.29594 0.30066 Eigenvalues --- 0.30151 0.30610 0.31092 0.31189 0.31268 Eigenvalues --- 0.31273 0.31276 0.31284 0.31289 0.31335 Eigenvalues --- 0.31339 0.31344 0.31369 0.31387 0.31406 Eigenvalues --- 0.31451 0.32640 0.33831 0.35369 0.36486 Eigenvalues --- 0.36491 0.36496 0.38020 0.40908 0.41123 Eigenvalues --- 0.41158 0.44204 0.45668 0.45790 0.49298 Eigenvalues --- 0.553911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.90580620D-07. DIIS coeffs: 1.05740 0.01347 -0.07689 0.00016 0.00586 Iteration 1 RMS(Cart)= 0.00100494 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12361 0.00002 -0.00004 0.00008 0.00004 2.12365 R2 2.12399 0.00005 -0.00008 0.00014 0.00006 2.12405 R3 2.88591 -0.00002 -0.00001 -0.00005 -0.00006 2.88585 R4 2.77496 0.00003 -0.00008 0.00022 0.00014 2.77510 R5 2.11980 0.00002 -0.00002 0.00006 0.00004 2.11985 R6 2.12114 0.00002 -0.00001 0.00007 0.00005 2.12120 R7 2.87177 0.00000 -0.00002 0.00000 -0.00002 2.87176 R8 2.12202 -0.00001 -0.00002 -0.00003 -0.00005 2.12197 R9 2.12014 0.00002 0.00001 0.00008 0.00009 2.12023 R10 2.87519 -0.00008 -0.00003 -0.00028 -0.00032 2.87487 R11 2.11772 0.00004 -0.00002 0.00014 0.00012 2.11784 R12 2.12508 -0.00003 0.00000 -0.00010 -0.00011 2.12497 R13 2.86876 -0.00016 -0.00001 -0.00051 -0.00051 2.86825 R14 2.11772 0.00004 -0.00002 0.00014 0.00012 2.11784 R15 2.12508 -0.00003 0.00000 -0.00010 -0.00011 2.12497 R16 2.87520 -0.00009 -0.00004 -0.00030 -0.00034 2.87486 R17 2.12202 -0.00001 -0.00002 -0.00003 -0.00005 2.12197 R18 2.12014 0.00002 0.00001 0.00008 0.00009 2.12022 R19 2.87178 -0.00001 -0.00002 -0.00001 -0.00003 2.87175 R20 2.12114 0.00002 -0.00001 0.00007 0.00005 2.12119 R21 2.11980 0.00002 -0.00002 0.00006 0.00004 2.11985 R22 2.88592 -0.00002 -0.00001 -0.00005 -0.00006 2.88586 R23 2.12361 0.00002 -0.00004 0.00008 0.00004 2.12365 R24 2.12398 0.00005 -0.00008 0.00014 0.00006 2.12404 R25 2.77495 0.00003 -0.00008 0.00023 0.00014 2.77510 R26 2.72528 -0.00001 0.00002 -0.00004 -0.00002 2.72526 R27 2.72512 -0.00003 0.00004 -0.00006 -0.00003 2.72509 R28 2.70802 -0.00003 0.00004 -0.00007 -0.00003 2.70799 R29 2.02944 -0.00003 0.00002 -0.00007 -0.00005 2.02939 R30 2.70803 -0.00003 0.00004 -0.00007 -0.00003 2.70800 R31 2.02919 -0.00002 0.00002 -0.00006 -0.00005 2.02914 R32 2.72511 -0.00003 0.00004 -0.00006 -0.00003 2.72508 R33 2.02919 -0.00002 0.00002 -0.00006 -0.00005 2.02914 R34 2.72527 -0.00001 0.00002 -0.00004 -0.00002 2.72525 R35 2.02944 -0.00003 0.00002 -0.00007 -0.00005 2.02939 A1 1.86882 0.00000 0.00006 0.00005 0.00011 1.86892 A2 1.90127 0.00001 0.00000 -0.00003 -0.00003 1.90124 A3 1.92349 -0.00001 -0.00001 0.00001 0.00000 1.92349 A4 1.89204 -0.00002 0.00013 -0.00017 -0.00004 1.89200 A5 1.92899 0.00002 -0.00001 0.00014 0.00013 1.92913 A6 1.94716 0.00000 -0.00015 -0.00001 -0.00016 1.94700 A7 1.90095 -0.00001 0.00003 -0.00016 -0.00013 1.90082 A8 1.87754 0.00000 -0.00003 0.00000 -0.00002 1.87752 A9 1.99195 -0.00002 0.00005 -0.00015 -0.00010 1.99186 A10 1.86992 0.00000 0.00003 0.00010 0.00013 1.87005 A11 1.91590 0.00001 -0.00002 0.00011 0.00010 1.91599 A12 1.90344 0.00001 -0.00007 0.00010 0.00003 1.90348 A13 1.89930 0.00002 0.00001 0.00020 0.00021 1.89951 A14 1.90139 -0.00001 -0.00009 -0.00007 -0.00016 1.90123 A15 1.97320 0.00002 0.00008 0.00008 0.00016 1.97336 A16 1.86439 0.00000 0.00003 0.00001 0.00004 1.86443 A17 1.92192 -0.00002 0.00002 -0.00015 -0.00013 1.92179 A18 1.90041 -0.00001 -0.00006 -0.00007 -0.00013 1.90029 A19 1.91363 -0.00001 0.00002 -0.00015 -0.00013 1.91350 A20 1.90504 0.00002 0.00002 0.00029 0.00032 1.90536 A21 1.96528 0.00000 0.00000 -0.00008 -0.00008 1.96520 A22 1.86624 0.00000 -0.00001 0.00008 0.00007 1.86631 A23 1.91346 -0.00002 -0.00003 -0.00032 -0.00035 1.91311 A24 1.89747 0.00001 0.00000 0.00019 0.00019 1.89766 A25 1.91347 -0.00001 -0.00003 -0.00032 -0.00035 1.91312 A26 1.89746 0.00001 0.00000 0.00020 0.00020 1.89766 A27 1.96529 -0.00001 0.00000 -0.00009 -0.00009 1.96520 A28 1.86624 0.00000 -0.00001 0.00008 0.00007 1.86632 A29 1.91363 -0.00001 0.00002 -0.00015 -0.00013 1.91350 A30 1.90503 0.00002 0.00002 0.00029 0.00031 1.90534 A31 1.92191 -0.00002 0.00002 -0.00016 -0.00013 1.92178 A32 1.90042 -0.00001 -0.00006 -0.00007 -0.00013 1.90030 A33 1.97318 0.00002 0.00007 0.00008 0.00015 1.97333 A34 1.86440 0.00000 0.00003 0.00001 0.00004 1.86444 A35 1.89929 0.00002 0.00001 0.00020 0.00022 1.89951 A36 1.90141 -0.00001 -0.00009 -0.00007 -0.00016 1.90125 A37 1.90345 0.00001 -0.00007 0.00010 0.00003 1.90348 A38 1.91589 0.00001 -0.00002 0.00011 0.00010 1.91598 A39 1.99196 -0.00002 0.00005 -0.00015 -0.00010 1.99186 A40 1.86992 0.00000 0.00003 0.00010 0.00013 1.87005 A41 1.87754 0.00000 -0.00003 0.00001 -0.00002 1.87752 A42 1.90095 -0.00001 0.00003 -0.00016 -0.00012 1.90082 A43 1.90127 0.00001 0.00000 -0.00003 -0.00003 1.90124 A44 1.89203 -0.00002 0.00013 -0.00017 -0.00004 1.89199 A45 1.94715 0.00000 -0.00015 -0.00001 -0.00016 1.94700 A46 1.86882 0.00000 0.00006 0.00005 0.00011 1.86893 A47 1.92349 -0.00001 -0.00001 0.00001 0.00000 1.92349 A48 1.92900 0.00002 -0.00001 0.00014 0.00013 1.92913 A49 2.09422 0.00000 -0.00003 -0.00001 -0.00004 2.09418 A50 2.09512 -0.00003 -0.00001 -0.00015 -0.00017 2.09496 A51 2.07974 0.00003 0.00001 0.00006 0.00007 2.07981 A52 2.09241 -0.00002 0.00001 -0.00006 -0.00005 2.09236 A53 2.09307 0.00001 0.00002 -0.00001 0.00001 2.09308 A54 2.09189 0.00001 -0.00003 0.00001 -0.00002 2.09186 A55 2.08891 0.00000 0.00001 0.00008 0.00009 2.08900 A56 2.09100 -0.00001 0.00002 -0.00008 -0.00006 2.09095 A57 2.09366 0.00001 -0.00002 0.00002 0.00000 2.09366 A58 2.08891 0.00000 0.00001 0.00008 0.00009 2.08901 A59 2.09366 0.00001 -0.00002 0.00002 0.00000 2.09366 A60 2.09100 -0.00001 0.00002 -0.00008 -0.00006 2.09095 A61 2.09242 -0.00002 0.00001 -0.00006 -0.00005 2.09236 A62 2.09188 0.00001 -0.00003 0.00001 -0.00002 2.09186 A63 2.09308 0.00001 0.00002 -0.00001 0.00001 2.09308 A64 2.09511 -0.00003 -0.00001 -0.00015 -0.00017 2.09495 A65 2.09424 0.00000 -0.00003 -0.00001 -0.00005 2.09419 A66 2.07975 0.00003 0.00001 0.00006 0.00007 2.07982 D1 -2.87425 0.00000 -0.00073 -0.00083 -0.00156 -2.87581 D2 -0.85307 0.00000 -0.00069 -0.00079 -0.00149 -0.85456 D3 1.26132 0.00000 -0.00077 -0.00076 -0.00152 1.25980 D4 -0.84638 0.00000 -0.00060 -0.00087 -0.00147 -0.84785 D5 1.17479 0.00000 -0.00056 -0.00084 -0.00140 1.17339 D6 -2.99400 0.00000 -0.00064 -0.00080 -0.00143 -2.99543 D7 1.28161 0.00001 -0.00062 -0.00082 -0.00144 1.28017 D8 -2.98040 0.00000 -0.00058 -0.00078 -0.00136 -2.98176 D9 -0.86601 0.00001 -0.00065 -0.00074 -0.00140 -0.86740 D10 2.98291 0.00002 0.00076 0.00108 0.00184 2.98476 D11 -0.33972 0.00000 0.00054 0.00041 0.00095 -0.33876 D12 0.92069 0.00000 0.00071 0.00093 0.00163 0.92232 D13 -2.40194 -0.00001 0.00048 0.00026 0.00074 -2.40120 D14 -1.18582 0.00002 0.00065 0.00105 0.00170 -1.18412 D15 1.77473 0.00001 0.00043 0.00038 0.00081 1.77554 D16 -0.45571 0.00001 0.00006 0.00049 0.00055 -0.45516 D17 -2.48236 0.00000 0.00006 0.00041 0.00047 -2.48188 D18 1.68553 0.00001 0.00014 0.00050 0.00064 1.68617 D19 -2.59519 0.00002 -0.00001 0.00072 0.00071 -2.59448 D20 1.66135 0.00001 0.00000 0.00064 0.00064 1.66199 D21 -0.45395 0.00002 0.00008 0.00072 0.00080 -0.45314 D22 1.64426 0.00000 0.00000 0.00047 0.00048 1.64474 D23 -0.38238 -0.00001 0.00001 0.00039 0.00040 -0.38198 D24 -2.49768 0.00000 0.00009 0.00048 0.00057 -2.49711 D25 1.69783 0.00000 0.00039 0.00066 0.00104 1.69888 D26 -0.34109 -0.00001 0.00037 0.00048 0.00085 -0.34024 D27 -2.45001 -0.00002 0.00036 0.00008 0.00044 -2.44957 D28 -2.45675 0.00002 0.00047 0.00086 0.00133 -2.45542 D29 1.78751 0.00001 0.00046 0.00069 0.00114 1.78865 D30 -0.32141 0.00000 0.00044 0.00029 0.00073 -0.32068 D31 -0.41801 0.00001 0.00049 0.00074 0.00123 -0.41678 D32 -2.45694 0.00000 0.00047 0.00057 0.00104 -2.45590 D33 1.71732 -0.00002 0.00046 0.00017 0.00063 1.71795 D34 -1.35112 0.00001 0.00019 -0.00053 -0.00033 -1.35146 D35 0.68338 0.00001 0.00017 -0.00049 -0.00033 0.68306 D36 2.79662 0.00003 0.00020 -0.00005 0.00015 2.79677 D37 0.78431 -0.00001 0.00019 -0.00100 -0.00080 0.78350 D38 2.81881 -0.00001 0.00016 -0.00096 -0.00080 2.81801 D39 -1.35114 0.00001 0.00020 -0.00052 -0.00033 -1.35146 D40 2.81881 -0.00002 0.00016 -0.00098 -0.00081 2.81800 D41 -1.42987 -0.00002 0.00013 -0.00094 -0.00081 -1.43068 D42 0.68337 0.00001 0.00016 -0.00050 -0.00034 0.68303 D43 -0.32190 0.00000 0.00046 0.00036 0.00082 -0.32108 D44 1.71684 -0.00002 0.00048 0.00024 0.00072 1.71756 D45 -2.45048 -0.00002 0.00038 0.00015 0.00053 -2.44995 D46 -2.45725 0.00002 0.00049 0.00093 0.00142 -2.45583 D47 -0.41851 0.00001 0.00051 0.00082 0.00132 -0.41719 D48 1.69735 0.00000 0.00041 0.00072 0.00113 1.69849 D49 1.78701 0.00001 0.00048 0.00075 0.00123 1.78824 D50 -2.45743 0.00000 0.00049 0.00064 0.00113 -2.45630 D51 -0.34157 0.00000 0.00039 0.00055 0.00094 -0.34063 D52 -2.49771 0.00000 0.00010 0.00049 0.00059 -2.49712 D53 -0.45397 0.00002 0.00009 0.00073 0.00082 -0.45315 D54 1.68550 0.00001 0.00015 0.00051 0.00066 1.68616 D55 1.64426 0.00000 0.00001 0.00049 0.00050 1.64476 D56 -2.59519 0.00002 0.00000 0.00073 0.00073 -2.59446 D57 -0.45572 0.00001 0.00006 0.00051 0.00057 -0.45515 D58 -0.38240 -0.00001 0.00001 0.00040 0.00042 -0.38198 D59 1.66134 0.00001 0.00001 0.00064 0.00065 1.66198 D60 -2.48238 0.00000 0.00007 0.00042 0.00049 -2.48189 D61 1.26152 0.00000 -0.00078 -0.00079 -0.00157 1.25995 D62 -2.99380 0.00000 -0.00065 -0.00083 -0.00148 -2.99528 D63 -0.86581 0.00001 -0.00067 -0.00078 -0.00144 -0.86725 D64 -0.85289 0.00000 -0.00070 -0.00082 -0.00153 -0.85442 D65 1.17498 0.00000 -0.00057 -0.00087 -0.00144 1.17354 D66 -2.98022 0.00000 -0.00059 -0.00081 -0.00140 -2.98162 D67 -2.87406 0.00000 -0.00074 -0.00086 -0.00161 -2.87567 D68 -0.84620 0.00000 -0.00061 -0.00091 -0.00152 -0.84771 D69 1.28180 0.00001 -0.00063 -0.00085 -0.00148 1.28031 D70 1.77432 0.00001 0.00045 0.00043 0.00087 1.77519 D71 -1.18617 0.00002 0.00066 0.00109 0.00175 -1.18442 D72 -0.34013 0.00000 0.00056 0.00046 0.00102 -0.33911 D73 2.98257 0.00002 0.00078 0.00112 0.00190 2.98447 D74 -2.40236 -0.00001 0.00050 0.00031 0.00081 -2.40155 D75 0.92034 0.00000 0.00072 0.00097 0.00169 0.92203 D76 -2.75109 0.00002 0.00008 0.00062 0.00070 -2.75039 D77 0.27470 0.00000 0.00005 -0.00002 0.00003 0.27474 D78 0.21099 0.00000 -0.00014 -0.00006 -0.00020 0.21079 D79 -3.04640 -0.00002 -0.00017 -0.00069 -0.00086 -3.04726 D80 2.72555 -0.00001 -0.00003 -0.00004 -0.00007 2.72549 D81 -0.26746 -0.00001 -0.00012 -0.00025 -0.00036 -0.26782 D82 -0.23643 0.00001 0.00020 0.00062 0.00082 -0.23562 D83 3.05375 0.00001 0.00011 0.00041 0.00052 3.05427 D84 0.02550 -0.00001 -0.00006 -0.00056 -0.00062 0.02488 D85 3.01830 -0.00001 0.00004 -0.00038 -0.00034 3.01796 D86 -3.00037 0.00001 -0.00003 0.00007 0.00004 -3.00033 D87 -0.00757 0.00000 0.00006 0.00025 0.00032 -0.00725 D88 0.02553 -0.00001 -0.00006 -0.00057 -0.00063 0.02490 D89 -3.00035 0.00001 -0.00003 0.00006 0.00003 -3.00032 D90 3.01831 -0.00001 0.00004 -0.00037 -0.00033 3.01797 D91 -0.00757 0.00000 0.00007 0.00025 0.00032 -0.00725 D92 2.72565 -0.00001 -0.00003 -0.00005 -0.00009 2.72557 D93 -0.23640 0.00001 0.00019 0.00061 0.00081 -0.23559 D94 -0.26738 -0.00001 -0.00012 -0.00025 -0.00037 -0.26775 D95 3.05375 0.00001 0.00011 0.00042 0.00053 3.05428 D96 -2.75118 0.00002 0.00008 0.00063 0.00071 -2.75047 D97 0.21096 0.00000 -0.00014 -0.00005 -0.00019 0.21077 D98 0.27461 0.00000 0.00005 0.00001 0.00006 0.27467 D99 -3.04643 -0.00001 -0.00017 -0.00068 -0.00085 -3.04727 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003827 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-3.457670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 17:19:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695394 0.514132 1.209221 2 1 0 -2.724134 0.969475 2.236225 3 1 0 -3.537256 -0.228533 1.153671 4 6 0 -2.948866 1.608514 0.174720 5 1 0 -3.197106 1.128884 -0.808493 6 1 0 -3.857187 2.180833 0.502416 7 6 0 -1.790242 2.575690 -0.002916 8 1 0 -1.192148 2.603257 0.947044 9 1 0 -2.199109 3.608740 -0.159328 10 6 0 -0.890950 2.219231 -1.177061 11 1 0 -1.180627 2.828635 -2.071884 12 1 0 -1.050574 1.140145 -1.450124 13 6 0 0.580287 2.431848 -0.870452 14 1 0 0.822697 3.524459 -0.929020 15 1 0 0.778867 2.108618 0.188113 16 6 0 1.491250 1.655067 -1.809143 17 1 0 0.915273 0.834305 -2.314616 18 1 0 1.851955 2.344205 -2.617728 19 6 0 2.693854 1.048781 -1.105194 20 1 0 3.584549 1.106353 -1.785874 21 1 0 2.938808 1.647406 -0.188667 22 6 0 2.511827 -0.414171 -0.706745 23 1 0 2.545744 -1.051028 -1.632036 24 1 0 3.382873 -0.718087 -0.064657 25 6 0 1.246576 -0.625203 0.008203 26 6 0 0.115319 -1.194843 -0.681397 27 6 0 1.058199 -0.063693 1.323019 28 6 0 -1.210157 -0.971382 -0.184723 29 1 0 0.256787 -1.693455 -1.621955 30 6 0 -0.268038 0.186991 1.804441 31 1 0 1.906163 0.289904 1.878825 32 6 0 -1.405719 -0.151593 0.985409 33 1 0 -2.058912 -1.296582 -0.756435 34 1 0 -0.410536 0.722612 2.724267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123789 0.000000 3 H 1.123996 1.807848 0.000000 4 C 1.527125 2.169948 2.163166 0.000000 5 H 2.168134 3.085356 2.410056 1.121774 0.000000 6 H 2.151099 2.399435 2.516253 1.122488 1.805765 7 C 2.557068 2.909610 3.500488 1.519670 2.172894 8 H 2.587070 2.584223 3.682562 2.161494 3.045578 9 H 3.419916 3.602783 4.270746 2.162090 2.750837 10 C 3.443505 4.070992 4.292645 2.536791 2.577413 11 H 4.291514 4.939503 5.030326 3.108472 2.924294 12 H 3.188956 4.052049 3.851833 2.542244 2.240406 13 C 4.328136 4.765414 5.303665 3.771629 3.996280 14 H 5.100109 5.396918 6.118149 4.371931 4.681039 15 H 3.956708 4.214668 5.002349 3.761154 4.214436 16 C 5.285853 5.882559 6.132870 4.863385 4.822743 17 H 5.055380 5.828697 5.743141 4.661306 4.389402 18 H 6.218769 6.811117 7.063004 5.602400 5.499395 19 C 5.889513 6.366001 6.749870 5.813070 5.898971 20 H 6.982765 7.483014 7.819396 6.839709 6.851761 21 H 5.914612 6.197467 6.874621 5.899006 6.188900 22 C 5.625640 6.163670 6.331431 5.889601 5.914667 23 H 6.163765 6.842331 6.740887 6.366182 6.197626 24 H 6.331387 6.740731 7.043591 6.749911 6.874643 25 C 4.275472 4.824274 4.935028 4.755939 4.846662 26 C 3.794093 4.610779 4.200302 4.240398 4.048212 27 C 3.799513 4.025845 4.601528 4.491263 4.906446 28 C 2.521064 3.452541 2.785411 3.131800 2.957731 29 H 4.648050 5.555415 4.923907 4.940369 4.533949 30 C 2.520588 2.613642 3.359159 3.444351 4.036586 31 H 4.655425 4.693528 5.515926 5.311687 5.828286 32 C 1.468517 2.135310 2.139552 2.477195 2.840206 33 H 2.747289 3.812289 2.640972 3.177837 2.679753 34 H 2.749437 2.377364 3.625993 3.705149 4.517790 6 7 8 9 10 6 H 0.000000 7 C 2.164148 0.000000 8 H 2.734697 1.122899 0.000000 9 H 2.286055 1.121976 1.802506 0.000000 10 C 3.408912 1.521316 2.179454 2.162821 0.000000 11 H 3.769700 2.171690 3.027351 2.302985 1.120711 12 H 3.573867 2.168481 2.811967 3.013180 1.124487 13 C 4.651769 2.528382 2.544445 3.100938 1.517812 14 H 5.075003 2.930065 2.903073 3.119430 2.168347 15 H 4.647257 2.618200 2.169227 3.352526 2.159681 16 C 5.850257 3.857225 3.961850 4.489708 2.528376 17 H 5.703086 3.961841 4.267183 4.694905 2.544503 18 H 6.508171 4.489590 4.694813 4.904477 3.100752 19 C 6.839744 4.863495 4.661448 5.602602 3.771729 20 H 7.859403 5.850322 5.703192 6.508326 4.651800 21 H 6.851838 4.822875 4.389566 5.499626 3.996367 22 C 6.982868 5.286060 5.055623 6.219035 4.328382 23 H 7.483204 5.882847 5.829005 6.811457 4.765760 24 H 7.819449 6.133017 5.743317 7.063209 5.303852 25 C 5.845210 4.412267 4.153524 5.461419 3.750290 26 C 5.345784 4.278833 4.334381 5.357569 3.593628 27 C 5.465556 4.103421 3.509707 5.127785 3.906574 28 C 4.173175 3.598788 3.749569 4.685744 3.356582 29 H 6.037204 5.003719 5.211612 6.023618 4.101749 30 C 4.307280 3.359988 2.725335 4.392470 3.661608 31 H 6.219832 4.735945 3.977355 5.658799 4.569965 32 C 3.418067 2.926211 2.763382 4.009987 3.249934 33 H 4.112287 3.954043 4.343025 4.943518 3.728539 34 H 4.352290 3.574215 2.703010 4.454644 4.206070 11 12 13 14 15 11 H 0.000000 12 H 1.804023 0.000000 13 C 2.168339 2.159681 0.000000 14 H 2.409070 3.076630 1.120711 0.000000 15 H 3.076626 2.639813 1.124488 1.804027 0.000000 16 C 2.930054 2.618187 1.521309 2.171682 2.168462 17 H 2.903286 2.169202 2.179442 3.027437 2.811785 18 H 3.119162 3.352272 2.162820 2.303064 3.013264 19 C 4.371953 3.761391 2.536759 3.108255 2.542257 20 H 5.074935 4.647390 3.408889 3.769518 3.573935 21 H 4.680977 4.214706 2.577363 2.923931 2.240540 22 C 5.100353 3.957171 3.443467 4.291313 3.188790 23 H 5.397323 4.215191 4.071051 4.939454 4.051933 24 H 6.118311 5.002799 4.292538 5.029992 3.851623 25 C 4.706068 3.243466 3.249852 4.275250 2.779370 26 C 4.449865 2.720738 3.661260 4.778442 3.479827 27 C 4.990317 3.685983 3.356701 4.242873 2.466773 28 C 4.242921 2.466830 3.906135 4.989896 3.685326 29 H 4.766329 3.125380 4.205654 5.294057 4.243191 30 C 4.778806 3.480381 3.593618 4.449742 2.720510 31 H 5.619744 4.532891 3.728860 4.418171 2.727090 32 C 4.275449 2.779664 3.750014 4.705766 3.242938 33 H 4.418054 2.726827 4.569416 5.619243 4.532168 34 H 5.294472 4.243763 4.101857 4.766311 3.125343 16 17 18 19 20 16 C 0.000000 17 H 1.122899 0.000000 18 H 1.121975 1.802510 0.000000 19 C 1.519666 2.161493 2.162100 0.000000 20 H 2.164147 2.734705 2.286076 1.122487 0.000000 21 H 2.172884 3.045568 2.750839 1.121774 1.805766 22 C 2.557070 2.587069 3.419930 1.527129 2.151103 23 H 2.909687 2.584344 3.602851 2.169953 2.399390 24 H 3.500476 3.682566 4.270774 2.163166 2.516315 25 C 2.926132 2.763226 4.009910 2.477194 3.418058 26 C 3.359611 2.724844 4.392054 3.444168 4.307079 27 C 3.598904 3.749563 4.685883 3.131962 4.173328 28 C 4.102996 3.509189 5.127295 4.491061 5.465334 29 H 3.573729 2.702398 4.454078 3.704888 4.351987 30 C 4.278824 4.334268 5.357566 4.240456 5.345841 31 H 3.954356 4.343177 4.943892 3.178163 4.112613 32 C 4.412026 4.153212 5.461139 4.755841 5.845102 33 H 4.735407 3.976731 5.658146 5.311417 6.219525 34 H 5.003806 5.211583 6.023731 4.940486 6.037329 21 22 23 24 25 21 H 0.000000 22 C 2.168137 0.000000 23 H 3.085346 1.123789 0.000000 24 H 2.410006 1.123995 1.807848 0.000000 25 C 2.840274 1.468518 2.135310 2.139556 0.000000 26 C 4.036489 2.520583 2.613688 3.359252 1.442144 27 C 2.957996 2.521074 3.452532 2.785316 1.442054 28 C 4.906320 3.799494 4.025898 4.601576 2.488494 29 H 4.517621 2.749432 2.377423 3.626146 2.185923 30 C 4.048352 3.794088 4.610796 4.200220 2.485998 31 H 2.680240 2.747312 3.812258 2.640802 2.184422 32 C 4.846624 4.275453 4.824321 4.934995 2.865992 33 H 5.828089 4.655402 4.693595 5.515999 3.458566 34 H 4.534152 4.648046 5.555428 4.923786 3.455377 26 27 28 29 30 26 C 0.000000 27 C 2.487209 0.000000 28 C 1.433007 2.870998 0.000000 29 H 1.073907 3.459951 2.176913 0.000000 30 C 2.869812 1.433009 2.487205 3.943565 0.000000 31 H 3.459238 1.073775 3.944683 4.348518 2.177907 32 C 2.485995 2.488494 1.442050 3.455374 1.442141 33 H 2.177904 3.944684 1.073776 2.503817 3.459234 34 H 3.943565 2.176914 3.459947 5.017205 1.073907 31 32 33 34 31 H 0.000000 32 C 3.458566 0.000000 33 H 5.018302 2.184418 0.000000 34 H 2.503819 2.185921 4.348514 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0658337 0.6348894 0.4912510 Leave Link 202 at Fri May 8 17:19:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 17:19:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 441.648105596 ECS= 5.555820102 EG= 0.607653897 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 447.811579595 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 523.8196088378 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:19:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 17:19:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 17:19:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 17:19:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.175400644957335E-02 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.175400644957335E-02 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.03D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.49D-05 MaxDP=2.77D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.175770390569596E-02 Delta-E= -0.000003697456 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.175770390569596E-02 IErMin= 2 ErrMin= 5.29D-05 ErrMax= 5.29D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D+00 0.158D+01 Coeff: -0.582D+00 0.158D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=2.02D-04 DE=-3.70D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.175851924404924E-02 Delta-E= -0.000000815338 Rises=F Damp=F DIIS: error= 6.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.175851924404924E-02 IErMin= 3 ErrMin= 6.00D-06 ErrMax= 6.00D-06 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00-0.591D+00 0.140D+01 Coeff: 0.188D+00-0.591D+00 0.140D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=3.18D-05 DE=-8.15D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.175853760674727E-02 Delta-E= -0.000000018363 Rises=F Damp=F DIIS: error= 8.83D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.175853760674727E-02 IErMin= 4 ErrMin= 8.83D-07 ErrMax= 8.83D-07 EMaxC= 1.00D-01 BMatC= 9.51D-11 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-01 0.277D+00-0.725D+00 0.153D+01 Coeff: -0.866D-01 0.277D+00-0.725D+00 0.153D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=4.77D-06 DE=-1.84D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.175853820394423E-02 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.175853820394423E-02 IErMin= 5 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 9.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-01-0.983D-01 0.262D+00-0.675D+00 0.148D+01 Coeff: 0.307D-01-0.983D-01 0.262D+00-0.675D+00 0.148D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.28D-06 DE=-5.97D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.175853823020589E-02 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 4.44D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.175853823020589E-02 IErMin= 6 ErrMin= 4.44D-08 ErrMax= 4.44D-08 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 3.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.322D-01-0.860D-01 0.230D+00-0.617D+00 0.145D+01 Coeff: -0.100D-01 0.322D-01-0.860D-01 0.230D+00-0.617D+00 0.145D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=2.56D-07 DE=-2.63D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.175853822997851E-02 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.99D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.175853823020589E-02 IErMin= 7 ErrMin= 6.99D-09 ErrMax= 6.99D-09 EMaxC= 1.00D-01 BMatC= 6.67D-15 BMatP= 1.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.982D-02 0.262D-01-0.704D-01 0.198D+00-0.596D+00 Coeff-Com: 0.145D+01 Coeff: 0.306D-02-0.982D-02 0.262D-01-0.704D-01 0.198D+00-0.596D+00 Coeff: 0.145D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.72D-09 MaxDP=5.39D-08 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=4.72D-09 MaxDP=5.39D-08 DE= 2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.175853822998E-02 A.U. after 8 cycles Convg = 0.4723D-08 -V/T = 1.0000 KE=-1.240325905849D+02 PE=-8.723854215345D+02 EE= 4.725966447433D+02 Leave Link 502 at Fri May 8 17:19:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:19:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:19:24 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 17:19:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.28100077D-03 2.25131186D-01-1.26109156D-01 Cartesian Forces: Max 0.060805794 RMS 0.016452542 Leave Link 716 at Fri May 8 17:19:24 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 17:19:24 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 198.8105823790 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 17:19:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.391D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 17:19:25 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 17:19:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.039476496767 Leave Link 401 at Fri May 8 17:19:25 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 17:19:28 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 -230.593418 ITN= 1 MaxIt= 64 E= -230.5934179052 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5934183329 DE=-4.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5934183851 DE=-5.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5934183955 DE=-1.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5934183983 DE=-2.78D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7493938946 ( 1) 0.9225027 ( 17) 0.1503138 ( 14)-0.1094527 ( 11)-0.1085957 ( 7)-0.0999056 ( 6) 0.0968527 ( 3)-0.0957045 ( 47) 0.0941583 ( 52)-0.0941057 ( 20) 0.0915251 ( 22)-0.0910354 ( 31)-0.0871885 ( 36)-0.0813423 ( 64)-0.0806633 ( 101)-0.0442511 ( 60)-0.0430029 ( 29)-0.0421672 ( 67) 0.0409585 ( 69)-0.0379115 ( 40)-0.0365715 ( 59) 0.0281287 ( 58)-0.0276360 ( 42) 0.0260610 ( 125) 0.0248404 ( 123)-0.0246293 ( 13) 0.0228349 ( 105) 0.0220097 ( 78) 0.0219343 ( 142) 0.0205613 ( 53) 0.0156442 ( 51) 0.0134715 ( 57)-0.0124054 ( 163)-0.0122772 ( 84)-0.0119220 ( 151) 0.0112720 ( 149)-0.0111311 ( 166)-0.0110259 ( 162) 0.0109433 ( 168) 0.0109351 ( 158) 0.0109326 ( 98) 0.0107240 ( 50)-0.0106064 ( 70)-0.0104317 ( 133) 0.0099850 ( 129) 0.0096084 ( 132)-0.0095528 ( 110) 0.0094007 ( 91) 0.0093662 ( 131) 0.0090834 ( 135) 0.0088998 ( ( 2) EIGENVALUE -230.5934183991 ( 2) 0.4687242 ( 9) 0.4614952 ( 5)-0.4004743 ( 4) 0.3996517 ( 24) 0.2144510 ( 21) 0.1766780 ( 25) 0.1522027 ( 30) 0.1516472 ( 49)-0.1473119 ( 19) 0.1281210 ( 45)-0.1213364 ( 34) 0.1124504 ( 12)-0.1113521 ( 79)-0.0682993 ( 81) 0.0672903 ( 61)-0.0597915 ( 90)-0.0595101 ( 96) 0.0591888 ( 99)-0.0568922 ( 76) 0.0521559 ( 112) 0.0499573 ( 95)-0.0464518 ( 150) 0.0397075 ( 54)-0.0325716 ( 94) 0.0321023 ( 87) 0.0319183 ( 127)-0.0314419 ( 118)-0.0285057 ( 88)-0.0280271 ( 148) 0.0279884 ( 92)-0.0277617 ( 154) 0.0274144 ( 38)-0.0271710 ( 33)-0.0247210 ( 143)-0.0241043 ( 15) 0.0218510 ( 124)-0.0198123 ( 156) 0.0191250 ( 164) 0.0171366 ( 141)-0.0169722 ( 66) 0.0167250 ( 85)-0.0167217 ( 114)-0.0139266 ( 72)-0.0137163 ( 109) 0.0122709 ( 120)-0.0103560 ( 152)-0.0101075 ( 108) 0.0099934 ( 174) 0.0093777 ( 169) 0.0092019 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.183806D+01 2 -0.126364D-07 0.143857D+01 3 0.211659D-07 -0.250659D-05 0.142550D+01 4 -0.547537D-06 0.353685D-08 -0.148137D-07 0.586384D+00 5 -0.624488D-06 0.137998D-07 0.897184D-08 -0.137703D-05 0.575306D+00 6 0.997792D-08 -0.723110D-06 -0.120216D-05 -0.894615D-08 -0.338385D-07 6 6 0.136176D+00 MCSCF converged. Leave Link 510 at Fri May 8 17:19:40 2009, MaxMem= 157286400 cpu: 12.2 (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 17:19:40 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 418577 TIMES. Leave Link 702 at Fri May 8 17:19:43 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 862777 KCalc= 0 KAssym= 615257 1 0 175200 411012 46266 765 2 0 71280 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98928 175374 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Fri May 8 17:19:51 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.18684814D-03 1.86200184D-01-1.04300907D-01 Cartesian Forces: Max 0.014589701 RMS 0.003041673 Leave Link 716 at Fri May 8 17:19:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 17:19:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.644471799 ECS= 2.167703570 EG= 0.210586026 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.022761395 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 118.3071832296 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 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 17:19:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 17:19:51 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 17:19:51 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 17:19:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.627059148069833E-01 DIIS: error= 5.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.627059148069833E-01 IErMin= 1 ErrMin= 5.75D-05 ErrMax= 5.75D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.46D-05 MaxDP=9.85D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.627053411282930E-01 Delta-E= -0.000000573679 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.627053411282930E-01 IErMin= 2 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D+00 0.152D+01 Coeff: -0.516D+00 0.152D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=6.88D-05 DE=-5.74D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.627052215367314E-01 Delta-E= -0.000000119592 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.627052215367314E-01 IErMin= 3 ErrMin= 3.31D-06 ErrMax= 3.31D-06 EMaxC= 1.00D-01 BMatC= 7.62D-10 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D+00-0.707D+00 0.150D+01 Coeff: 0.209D+00-0.707D+00 0.150D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=1.72D-05 DE=-1.20D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.627052162479913E-01 Delta-E= -0.000000005289 Rises=F Damp=F DIIS: error= 8.81D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.627052162479913E-01 IErMin= 4 ErrMin= 8.81D-07 ErrMax= 8.81D-07 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 7.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.436D+00-0.104D+01 0.173D+01 Coeff: -0.126D+00 0.436D+00-0.104D+01 0.173D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=5.66D-06 DE=-5.29D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.627052159622963E-01 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 7.18D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.627052159622963E-01 IErMin= 5 ErrMin= 7.18D-08 ErrMax= 7.18D-08 EMaxC= 1.00D-01 BMatC= 5.50D-13 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-01-0.124D+00 0.300D+00-0.557D+00 0.134D+01 Coeff: 0.358D-01-0.124D+00 0.300D+00-0.557D+00 0.134D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=4.95D-07 DE=-2.86D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.627052159588999E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.627052159588999E-01 IErMin= 6 ErrMin= 2.34D-08 ErrMax= 2.34D-08 EMaxC= 1.00D-01 BMatC= 3.17D-14 BMatP= 5.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.481D-01-0.117D+00 0.222D+00-0.638D+00 0.150D+01 Coeff: -0.139D-01 0.481D-01-0.117D+00 0.222D+00-0.638D+00 0.150D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.27D-07 DE=-3.40D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.627052159587294E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.84D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.627052159587294E-01 IErMin= 7 ErrMin= 5.84D-09 ErrMax= 5.84D-09 EMaxC= 1.00D-01 BMatC= 2.18D-15 BMatP= 3.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-02-0.176D-01 0.429D-01-0.815D-01 0.239D+00-0.741D+00 Coeff-Com: 0.155D+01 Coeff: 0.509D-02-0.176D-01 0.429D-01-0.815D-01 0.239D+00-0.741D+00 Coeff: 0.155D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=4.27D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=8.23D-09 MaxDP=4.27D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.627052159587E-01 A.U. after 8 cycles Convg = 0.8231D-08 -V/T = 1.0013 KE=-4.945665762635D+01 PE=-1.665245166875D+02 EE= 9.773669630017D+01 Leave Link 502 at Fri May 8 17:19:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri May 8 17:19:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 8 17:19:52 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 17:19:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.49478019D-03 1.97374214D-01-1.10561406D-01 Cartesian Forces: Max 0.076382826 RMS 0.018662195 Leave Link 716 at Fri May 8 17:19:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.062705215959 ONIOM: gridpoint 2 method: high system: model energy: -230.593418399140 ONIOM: gridpoint 3 method: low system: real energy: -0.001758538230 ONIOM: extrapolated energy = -230.657882153329 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-5.97306872D-03 2.13957155D-01-1.19848657D-01 ONIOM: Dipole moment (Debye): X= -0.0152 Y= 0.5438 Z= -0.3046 Tot= 0.6235 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 17:19:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.97306872D-03 2.13957155D-01-1.19848657D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049677 0.000011681 -0.000017826 2 1 0.000002274 -0.000004708 0.000007630 3 1 -0.000017419 -0.000010180 -0.000003610 4 6 -0.000020387 0.000017108 -0.000000491 5 1 -0.000001401 -0.000007622 -0.000001078 6 1 -0.000003215 -0.000004234 -0.000007391 7 6 -0.000045204 -0.000002166 0.000023055 8 1 -0.000002792 0.000001214 0.000010831 9 1 -0.000002597 0.000011202 0.000013660 10 6 -0.000029487 -0.000041556 -0.000005443 11 1 -0.000016433 0.000017150 -0.000028954 12 1 -0.000015550 0.000003718 -0.000007130 13 6 0.000028510 -0.000014006 0.000039656 14 1 0.000014429 0.000034629 0.000000351 15 1 0.000014534 0.000009337 0.000000965 16 6 0.000046258 -0.000019894 -0.000012994 17 1 0.000003188 -0.000008693 -0.000007813 18 1 0.000002976 -0.000005589 -0.000017207 19 6 0.000021183 0.000008596 -0.000014358 20 1 0.000003697 0.000004048 0.000007491 21 1 0.000002195 -0.000003212 0.000007366 22 6 -0.000050785 0.000019296 0.000000711 23 1 -0.000002123 -0.000008793 -0.000000039 24 1 0.000017779 -0.000001928 0.000010127 25 6 -0.000000530 -0.000016322 0.000003249 26 6 -0.000004636 -0.000015530 -0.000003252 27 6 -0.000007969 0.000014402 -0.000012657 28 6 0.000006733 0.000017374 -0.000005958 29 1 0.000002598 0.000008504 0.000004155 30 6 0.000006177 -0.000004685 0.000014506 31 1 0.000000215 -0.000003499 -0.000008189 32 6 0.000001309 -0.000011342 0.000012598 33 1 -0.000000342 0.000005045 0.000007399 34 1 -0.000002864 0.000000655 -0.000009360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050785 RMS 0.000015883 Leave Link 716 at Fri May 8 17:19:52 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 0.000106638 RMS 0.000013287 Search for a local minimum. Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13287D-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= -3.33D-07 DEPred=-3.46D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 9.92D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00147 0.00451 0.00462 0.00708 0.00957 Eigenvalues --- 0.00980 0.01715 0.01797 0.01899 0.02016 Eigenvalues --- 0.02076 0.02113 0.02127 0.02129 0.02229 Eigenvalues --- 0.02850 0.03486 0.03602 0.03759 0.03904 Eigenvalues --- 0.04346 0.04718 0.04736 0.04914 0.04995 Eigenvalues --- 0.05001 0.05146 0.05574 0.05867 0.06527 Eigenvalues --- 0.06762 0.08217 0.08371 0.08417 0.08445 Eigenvalues --- 0.08570 0.08580 0.08654 0.09183 0.09318 Eigenvalues --- 0.09854 0.11411 0.12236 0.12292 0.12369 Eigenvalues --- 0.12604 0.12813 0.13363 0.15795 0.15810 Eigenvalues --- 0.15904 0.15918 0.15975 0.20317 0.21926 Eigenvalues --- 0.21955 0.22142 0.22436 0.23787 0.23886 Eigenvalues --- 0.23948 0.29183 0.29189 0.29656 0.30066 Eigenvalues --- 0.30151 0.30913 0.31189 0.31214 0.31271 Eigenvalues --- 0.31276 0.31280 0.31284 0.31289 0.31336 Eigenvalues --- 0.31344 0.31349 0.31382 0.31387 0.31451 Eigenvalues --- 0.31591 0.32753 0.35368 0.36486 0.36490 Eigenvalues --- 0.36496 0.37481 0.39567 0.41123 0.41157 Eigenvalues --- 0.43831 0.44434 0.45668 0.46140 0.49143 Eigenvalues --- 0.565341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.99864719D-08. DIIS coeffs: 0.94255 0.18823 -0.25372 0.10153 0.02141 Iteration 1 RMS(Cart)= 0.00022793 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12365 0.00001 0.00000 0.00001 0.00001 2.12367 R2 2.12405 0.00002 -0.00001 0.00007 0.00007 2.12411 R3 2.88585 0.00000 -0.00001 0.00002 0.00001 2.88586 R4 2.77510 -0.00001 0.00000 -0.00004 -0.00004 2.77506 R5 2.11985 0.00000 0.00001 0.00001 0.00002 2.11987 R6 2.12120 0.00000 0.00007 -0.00009 -0.00002 2.12118 R7 2.87176 -0.00001 -0.00002 0.00000 -0.00002 2.87174 R8 2.12197 0.00001 0.00000 0.00001 0.00001 2.12199 R9 2.12023 0.00001 0.00009 -0.00007 0.00002 2.12025 R10 2.87487 0.00006 0.00008 0.00003 0.00011 2.87498 R11 2.11784 0.00004 0.00006 0.00005 0.00012 2.11795 R12 2.12497 0.00000 0.00002 -0.00005 -0.00003 2.12494 R13 2.86825 0.00011 0.00015 0.00004 0.00019 2.86844 R14 2.11784 0.00004 0.00006 0.00005 0.00012 2.11795 R15 2.12497 0.00000 0.00002 -0.00005 -0.00003 2.12494 R16 2.87486 0.00006 0.00009 0.00003 0.00012 2.87498 R17 2.12197 0.00001 0.00000 0.00002 0.00002 2.12199 R18 2.12022 0.00001 0.00009 -0.00007 0.00002 2.12025 R19 2.87175 0.00000 -0.00001 0.00000 -0.00001 2.87174 R20 2.12119 0.00000 0.00007 -0.00009 -0.00002 2.12118 R21 2.11985 0.00000 0.00001 0.00001 0.00002 2.11987 R22 2.88586 0.00000 -0.00001 0.00002 0.00001 2.88587 R23 2.12365 0.00000 0.00000 0.00001 0.00001 2.12366 R24 2.12404 0.00002 -0.00001 0.00007 0.00007 2.12411 R25 2.77510 -0.00001 0.00000 -0.00004 -0.00004 2.77506 R26 2.72526 -0.00001 0.00000 -0.00002 -0.00001 2.72524 R27 2.72509 -0.00001 0.00000 -0.00002 -0.00003 2.72506 R28 2.70799 -0.00001 0.00001 -0.00003 -0.00002 2.70797 R29 2.02939 -0.00001 -0.00004 0.00002 -0.00002 2.02937 R30 2.70800 -0.00001 0.00001 -0.00003 -0.00002 2.70797 R31 2.02914 -0.00001 -0.00004 0.00003 -0.00001 2.02913 R32 2.72508 -0.00001 0.00000 -0.00002 -0.00002 2.72506 R33 2.02914 -0.00001 -0.00004 0.00003 -0.00001 2.02913 R34 2.72525 -0.00001 0.00000 -0.00002 -0.00001 2.72524 R35 2.02939 -0.00001 -0.00004 0.00002 -0.00002 2.02937 A1 1.86892 0.00000 0.00003 -0.00004 0.00000 1.86892 A2 1.90124 0.00000 0.00001 0.00005 0.00006 1.90130 A3 1.92349 -0.00001 0.00000 -0.00005 -0.00005 1.92344 A4 1.89200 -0.00001 -0.00006 -0.00001 -0.00007 1.89193 A5 1.92913 -0.00001 -0.00003 0.00003 0.00000 1.92913 A6 1.94700 0.00003 0.00004 0.00001 0.00005 1.94705 A7 1.90082 0.00000 -0.00008 0.00003 -0.00005 1.90077 A8 1.87752 0.00001 0.00001 0.00004 0.00004 1.87756 A9 1.99186 -0.00003 0.00003 -0.00014 -0.00010 1.99175 A10 1.87005 -0.00001 0.00005 -0.00006 -0.00001 1.87005 A11 1.91599 0.00001 -0.00003 0.00008 0.00005 1.91604 A12 1.90348 0.00001 0.00002 0.00005 0.00007 1.90355 A13 1.89951 0.00000 -0.00005 0.00004 -0.00001 1.89950 A14 1.90123 0.00000 -0.00003 0.00004 0.00001 1.90124 A15 1.97336 -0.00002 0.00002 -0.00003 -0.00002 1.97334 A16 1.86443 -0.00001 0.00001 -0.00007 -0.00007 1.86436 A17 1.92179 0.00001 0.00002 -0.00001 0.00002 1.92180 A18 1.90029 0.00001 0.00004 0.00003 0.00007 1.90036 A19 1.91350 -0.00001 -0.00008 -0.00001 -0.00009 1.91341 A20 1.90536 -0.00002 0.00000 -0.00004 -0.00003 1.90532 A21 1.96520 0.00002 0.00010 0.00003 0.00013 1.96533 A22 1.86631 0.00000 -0.00005 -0.00003 -0.00008 1.86623 A23 1.91311 -0.00001 -0.00007 0.00001 -0.00006 1.91305 A24 1.89766 0.00000 0.00010 0.00002 0.00012 1.89778 A25 1.91312 -0.00001 -0.00007 0.00001 -0.00006 1.91306 A26 1.89766 0.00000 0.00010 0.00002 0.00012 1.89778 A27 1.96520 0.00003 0.00010 0.00003 0.00013 1.96533 A28 1.86632 0.00000 -0.00006 -0.00003 -0.00008 1.86623 A29 1.91350 -0.00001 -0.00008 0.00000 -0.00009 1.91341 A30 1.90534 -0.00002 0.00001 -0.00003 -0.00003 1.90531 A31 1.92178 0.00001 0.00003 -0.00001 0.00002 1.92180 A32 1.90030 0.00001 0.00004 0.00003 0.00007 1.90036 A33 1.97333 -0.00002 0.00002 -0.00003 -0.00001 1.97332 A34 1.86444 -0.00001 0.00000 -0.00007 -0.00007 1.86437 A35 1.89951 0.00000 -0.00005 0.00004 -0.00002 1.89950 A36 1.90125 0.00000 -0.00004 0.00004 0.00001 1.90125 A37 1.90348 0.00001 0.00002 0.00005 0.00007 1.90355 A38 1.91598 0.00001 -0.00002 0.00008 0.00005 1.91603 A39 1.99186 -0.00003 0.00003 -0.00013 -0.00010 1.99176 A40 1.87005 -0.00001 0.00005 -0.00006 -0.00001 1.87005 A41 1.87752 0.00001 0.00001 0.00004 0.00004 1.87756 A42 1.90082 0.00000 -0.00008 0.00003 -0.00005 1.90077 A43 1.90124 0.00000 0.00001 0.00005 0.00007 1.90131 A44 1.89199 -0.00001 -0.00006 -0.00001 -0.00007 1.89192 A45 1.94700 0.00003 0.00004 0.00001 0.00005 1.94705 A46 1.86893 0.00000 0.00003 -0.00004 0.00000 1.86892 A47 1.92349 -0.00001 0.00000 -0.00005 -0.00005 1.92344 A48 1.92913 -0.00001 -0.00003 0.00003 0.00000 1.92913 A49 2.09418 0.00001 0.00000 0.00000 0.00000 2.09417 A50 2.09496 -0.00001 -0.00004 -0.00005 -0.00010 2.09486 A51 2.07981 0.00000 0.00002 0.00004 0.00006 2.07987 A52 2.09236 -0.00001 0.00000 -0.00005 -0.00005 2.09231 A53 2.09308 0.00000 0.00000 -0.00001 -0.00001 2.09307 A54 2.09186 0.00001 -0.00001 0.00004 0.00003 2.09190 A55 2.08900 0.00001 0.00002 0.00003 0.00005 2.08905 A56 2.09095 -0.00001 -0.00001 -0.00005 -0.00006 2.09089 A57 2.09366 0.00000 0.00000 0.00004 0.00003 2.09369 A58 2.08901 0.00001 0.00002 0.00002 0.00005 2.08905 A59 2.09366 0.00000 0.00000 0.00004 0.00003 2.09369 A60 2.09095 -0.00001 -0.00001 -0.00005 -0.00006 2.09089 A61 2.09236 -0.00001 0.00000 -0.00005 -0.00005 2.09231 A62 2.09186 0.00001 -0.00001 0.00004 0.00003 2.09190 A63 2.09308 0.00000 0.00000 -0.00001 -0.00001 2.09307 A64 2.09495 -0.00001 -0.00004 -0.00005 -0.00009 2.09486 A65 2.09419 0.00001 0.00000 0.00000 0.00000 2.09418 A66 2.07982 0.00000 0.00002 0.00004 0.00006 2.07988 D1 -2.87581 0.00000 0.00013 -0.00025 -0.00012 -2.87593 D2 -0.85456 0.00000 0.00015 -0.00028 -0.00013 -0.85469 D3 1.25980 0.00000 0.00020 -0.00027 -0.00007 1.25973 D4 -0.84785 0.00000 0.00014 -0.00027 -0.00013 -0.84798 D5 1.17339 0.00000 0.00016 -0.00030 -0.00013 1.17326 D6 -2.99543 0.00000 0.00021 -0.00029 -0.00008 -2.99551 D7 1.28017 0.00000 0.00009 -0.00023 -0.00014 1.28004 D8 -2.98176 0.00000 0.00012 -0.00026 -0.00014 -2.98191 D9 -0.86740 0.00000 0.00017 -0.00026 -0.00009 -0.86749 D10 2.98476 -0.00001 -0.00009 0.00019 0.00010 2.98486 D11 -0.33876 -0.00001 -0.00025 0.00011 -0.00014 -0.33891 D12 0.92232 0.00000 -0.00012 0.00025 0.00013 0.92246 D13 -2.40120 0.00000 -0.00028 0.00016 -0.00011 -2.40131 D14 -1.18412 0.00000 -0.00005 0.00023 0.00018 -1.18394 D15 1.77554 0.00000 -0.00021 0.00015 -0.00006 1.77548 D16 -0.45516 -0.00001 0.00000 0.00025 0.00024 -0.45492 D17 -2.48188 0.00000 0.00004 0.00029 0.00033 -2.48156 D18 1.68617 -0.00001 0.00000 0.00024 0.00024 1.68642 D19 -2.59448 0.00000 0.00010 0.00025 0.00035 -2.59413 D20 1.66199 0.00001 0.00014 0.00029 0.00043 1.66241 D21 -0.45314 0.00000 0.00010 0.00024 0.00034 -0.45280 D22 1.64474 0.00000 0.00004 0.00024 0.00028 1.64502 D23 -0.38198 0.00000 0.00008 0.00028 0.00036 -0.38162 D24 -2.49711 -0.00001 0.00005 0.00023 0.00028 -2.49683 D25 1.69888 0.00000 0.00007 -0.00004 0.00003 1.69890 D26 -0.34024 0.00001 0.00018 0.00002 0.00019 -0.34005 D27 -2.44957 0.00000 -0.00002 -0.00001 -0.00002 -2.44959 D28 -2.45542 -0.00001 0.00003 -0.00002 0.00001 -2.45541 D29 1.78865 0.00000 0.00014 0.00003 0.00017 1.78882 D30 -0.32068 -0.00001 -0.00005 0.00001 -0.00004 -0.32072 D31 -0.41678 -0.00001 0.00007 -0.00010 -0.00002 -0.41681 D32 -2.45590 0.00001 0.00018 -0.00004 0.00014 -2.45576 D33 1.71795 0.00000 -0.00001 -0.00006 -0.00007 1.71788 D34 -1.35146 0.00000 -0.00036 -0.00015 -0.00051 -1.35196 D35 0.68306 -0.00001 -0.00041 -0.00016 -0.00057 0.68248 D36 2.79677 -0.00001 -0.00027 -0.00017 -0.00044 2.79633 D37 0.78350 0.00000 -0.00045 -0.00012 -0.00057 0.78293 D38 2.81801 0.00000 -0.00050 -0.00014 -0.00064 2.81738 D39 -1.35146 0.00000 -0.00036 -0.00015 -0.00051 -1.35197 D40 2.81800 0.00000 -0.00049 -0.00014 -0.00063 2.81737 D41 -1.43068 0.00000 -0.00054 -0.00015 -0.00070 -1.43137 D42 0.68303 -0.00001 -0.00041 -0.00016 -0.00057 0.68247 D43 -0.32108 -0.00001 -0.00006 0.00005 -0.00001 -0.32109 D44 1.71756 0.00000 -0.00002 -0.00003 -0.00004 1.71752 D45 -2.44995 0.00000 -0.00002 0.00003 0.00001 -2.44994 D46 -2.45583 -0.00001 0.00003 0.00002 0.00004 -2.45579 D47 -0.41719 -0.00001 0.00007 -0.00006 0.00001 -0.41718 D48 1.69849 0.00000 0.00006 0.00000 0.00006 1.69854 D49 1.78824 0.00000 0.00014 0.00007 0.00021 1.78845 D50 -2.45630 0.00001 0.00018 0.00000 0.00017 -2.45613 D51 -0.34063 0.00001 0.00017 0.00005 0.00022 -0.34041 D52 -2.49712 -0.00001 0.00004 0.00023 0.00027 -2.49685 D53 -0.45315 0.00000 0.00010 0.00023 0.00033 -0.45282 D54 1.68616 -0.00001 0.00000 0.00023 0.00023 1.68639 D55 1.64476 0.00000 0.00004 0.00023 0.00026 1.64502 D56 -2.59446 0.00000 0.00009 0.00023 0.00033 -2.59413 D57 -0.45515 -0.00001 -0.00001 0.00023 0.00022 -0.45493 D58 -0.38198 0.00000 0.00008 0.00028 0.00035 -0.38163 D59 1.66198 0.00001 0.00014 0.00028 0.00042 1.66240 D60 -2.48189 0.00000 0.00004 0.00028 0.00031 -2.48158 D61 1.25995 0.00000 0.00021 -0.00028 -0.00008 1.25987 D62 -2.99528 0.00000 0.00022 -0.00030 -0.00009 -2.99536 D63 -0.86725 0.00000 0.00017 -0.00027 -0.00010 -0.86735 D64 -0.85442 0.00000 0.00016 -0.00029 -0.00014 -0.85455 D65 1.17354 0.00000 0.00017 -0.00031 -0.00014 1.17340 D66 -2.98162 0.00000 0.00012 -0.00028 -0.00016 -2.98178 D67 -2.87567 0.00000 0.00014 -0.00026 -0.00012 -2.87579 D68 -0.84771 0.00000 0.00015 -0.00028 -0.00013 -0.84784 D69 1.28031 0.00000 0.00010 -0.00025 -0.00015 1.28017 D70 1.77519 0.00000 -0.00021 0.00021 0.00000 1.77519 D71 -1.18442 0.00000 -0.00005 0.00029 0.00024 -1.18418 D72 -0.33911 -0.00001 -0.00025 0.00017 -0.00009 -0.33920 D73 2.98447 -0.00001 -0.00009 0.00025 0.00015 2.98462 D74 -2.40155 0.00000 -0.00028 0.00022 -0.00005 -2.40160 D75 0.92203 0.00000 -0.00012 0.00030 0.00019 0.92221 D76 -2.75039 0.00000 0.00004 0.00011 0.00015 -2.75024 D77 0.27474 0.00000 -0.00008 -0.00005 -0.00013 0.27461 D78 0.21079 0.00000 -0.00012 0.00002 -0.00010 0.21069 D79 -3.04726 -0.00001 -0.00024 -0.00014 -0.00038 -3.04765 D80 2.72549 0.00001 0.00010 0.00005 0.00015 2.72564 D81 -0.26782 0.00000 0.00004 -0.00007 -0.00003 -0.26785 D82 -0.23562 0.00001 0.00026 0.00013 0.00039 -0.23522 D83 3.05427 0.00000 0.00020 0.00001 0.00021 3.05448 D84 0.02488 -0.00001 -0.00015 -0.00015 -0.00030 0.02458 D85 3.01796 0.00000 -0.00008 -0.00004 -0.00013 3.01783 D86 -3.00033 0.00000 -0.00003 0.00001 -0.00001 -3.00034 D87 -0.00725 0.00000 0.00004 0.00012 0.00016 -0.00709 D88 0.02490 -0.00001 -0.00015 -0.00015 -0.00030 0.02460 D89 -3.00032 0.00000 -0.00003 0.00001 -0.00002 -3.00034 D90 3.01797 0.00000 -0.00008 -0.00005 -0.00013 3.01785 D91 -0.00725 0.00000 0.00003 0.00012 0.00016 -0.00709 D92 2.72557 0.00001 0.00011 0.00004 0.00014 2.72571 D93 -0.23559 0.00001 0.00026 0.00013 0.00039 -0.23520 D94 -0.26775 0.00000 0.00004 -0.00008 -0.00004 -0.26778 D95 3.05428 0.00000 0.00020 0.00001 0.00021 3.05449 D96 -2.75047 0.00000 0.00004 0.00012 0.00016 -2.75031 D97 0.21077 0.00000 -0.00012 0.00002 -0.00010 0.21067 D98 0.27467 0.00000 -0.00007 -0.00005 -0.00012 0.27455 D99 -3.04727 -0.00001 -0.00024 -0.00014 -0.00038 -3.04765 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-6.756803D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1238 -DE/DX = 0.0 ! ! R2 R(1,3) 1.124 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5271 -DE/DX = 0.0 ! ! R4 R(1,32) 1.4685 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1218 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1225 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5197 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1229 -DE/DX = 0.0 ! ! R9 R(7,9) 1.122 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5213 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.1207 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1245 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5178 -DE/DX = 0.0001 ! ! R14 R(13,14) 1.1207 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1245 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5213 -DE/DX = 0.0001 ! ! R17 R(16,17) 1.1229 -DE/DX = 0.0 ! ! R18 R(16,18) 1.122 -DE/DX = 0.0 ! ! R19 R(16,19) 1.5197 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1225 -DE/DX = 0.0 ! ! R21 R(19,21) 1.1218 -DE/DX = 0.0 ! ! R22 R(19,22) 1.5271 -DE/DX = 0.0 ! ! R23 R(22,23) 1.1238 -DE/DX = 0.0 ! ! R24 R(22,24) 1.124 -DE/DX = 0.0 ! ! R25 R(22,25) 1.4685 -DE/DX = 0.0 ! ! R26 R(25,26) 1.4421 -DE/DX = 0.0 ! ! R27 R(25,27) 1.4421 -DE/DX = 0.0 ! ! R28 R(26,28) 1.433 -DE/DX = 0.0 ! ! R29 R(26,29) 1.0739 -DE/DX = 0.0 ! ! R30 R(27,30) 1.433 -DE/DX = 0.0 ! ! R31 R(27,31) 1.0738 -DE/DX = 0.0 ! ! R32 R(28,32) 1.4421 -DE/DX = 0.0 ! ! R33 R(28,33) 1.0738 -DE/DX = 0.0 ! ! R34 R(30,32) 1.4421 -DE/DX = 0.0 ! ! R35 R(30,34) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.0815 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.933 -DE/DX = 0.0 ! ! A3 A(2,1,32) 110.2076 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4035 -DE/DX = 0.0 ! ! A5 A(3,1,32) 110.5308 -DE/DX = 0.0 ! ! A6 A(4,1,32) 111.555 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.9092 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.5737 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.125 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.146 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7783 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.0612 -DE/DX = 0.0 ! ! A13 A(4,7,8) 108.8339 -DE/DX = 0.0 ! ! A14 A(4,7,9) 108.9324 -DE/DX = 0.0 ! ! A15 A(4,7,10) 113.0653 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8241 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.1103 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8784 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.6353 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.1689 -DE/DX = 0.0 ! ! A21 A(7,10,13) 112.5977 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.9317 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.6129 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.728 -DE/DX = 0.0 ! ! A25 A(10,13,14) 109.6136 -DE/DX = 0.0 ! ! A26 A(10,13,15) 108.728 -DE/DX = 0.0 ! ! A27 A(10,13,16) 112.5977 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.932 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.6353 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.168 -DE/DX = 0.0 ! ! A31 A(13,16,17) 110.1099 -DE/DX = 0.0 ! ! A32 A(13,16,18) 108.8789 -DE/DX = 0.0 ! ! A33 A(13,16,19) 113.0637 -DE/DX = 0.0 ! ! A34 A(17,16,18) 106.8245 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.834 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.9335 -DE/DX = 0.0 ! ! A37 A(16,19,20) 109.0614 -DE/DX = 0.0 ! ! A38 A(16,19,21) 109.7778 -DE/DX = 0.0 ! ! A39 A(16,19,22) 114.125 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.1462 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.5739 -DE/DX = 0.0 ! ! A42 A(21,19,22) 108.9091 -DE/DX = 0.0 ! ! A43 A(19,22,23) 108.9331 -DE/DX = 0.0 ! ! A44 A(19,22,24) 108.4032 -DE/DX = 0.0 ! ! A45 A(19,22,25) 111.5546 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.0816 -DE/DX = 0.0 ! ! A47 A(23,22,25) 110.2076 -DE/DX = 0.0 ! ! A48 A(24,22,25) 110.5312 -DE/DX = 0.0 ! ! A49 A(22,25,26) 119.9875 -DE/DX = 0.0 ! ! A50 A(22,25,27) 120.0322 -DE/DX = 0.0 ! ! A51 A(26,25,27) 119.1645 -DE/DX = 0.0 ! ! A52 A(25,26,28) 119.8834 -DE/DX = 0.0 ! ! A53 A(25,26,29) 119.9247 -DE/DX = 0.0 ! ! A54 A(28,26,29) 119.855 -DE/DX = 0.0 ! ! A55 A(25,27,30) 119.6911 -DE/DX = 0.0 ! ! A56 A(25,27,31) 119.8025 -DE/DX = 0.0 ! ! A57 A(30,27,31) 119.9578 -DE/DX = 0.0 ! ! A58 A(26,28,32) 119.6913 -DE/DX = 0.0 ! ! A59 A(26,28,33) 119.9578 -DE/DX = 0.0 ! ! A60 A(32,28,33) 119.8024 -DE/DX = 0.0 ! ! A61 A(27,30,32) 119.8835 -DE/DX = 0.0 ! ! A62 A(27,30,34) 119.8549 -DE/DX = 0.0 ! ! A63 A(32,30,34) 119.9248 -DE/DX = 0.0 ! ! A64 A(1,32,28) 120.0318 -DE/DX = 0.0 ! ! A65 A(1,32,30) 119.9882 -DE/DX = 0.0 ! ! A66 A(28,32,30) 119.1648 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.7718 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -48.9627 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 72.1812 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -48.5785 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.2305 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -171.6256 -DE/DX = 0.0 ! ! D7 D(32,1,4,5) 73.3485 -DE/DX = 0.0 ! ! D8 D(32,1,4,6) -170.8425 -DE/DX = 0.0 ! ! D9 D(32,1,4,7) -49.6986 -DE/DX = 0.0 ! ! D10 D(2,1,32,28) 171.0141 -DE/DX = 0.0 ! ! D11 D(2,1,32,30) -19.4097 -DE/DX = 0.0 ! ! D12 D(3,1,32,28) 52.8453 -DE/DX = 0.0 ! ! D13 D(3,1,32,30) -137.5785 -DE/DX = 0.0 ! ! D14 D(4,1,32,28) -67.8453 -DE/DX = 0.0 ! ! D15 D(4,1,32,30) 101.7309 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -26.0788 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -142.2014 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) 96.6107 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) -148.6526 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) 95.2248 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) -25.9631 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) 94.2367 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) -21.8859 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) -143.0738 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 97.3385 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -19.4943 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) -140.3501 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -140.685 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 102.4821 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) -18.3736 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) -23.88 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) -140.7128 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) 98.4314 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) -77.4327 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) 39.1362 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) 160.2429 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) 44.8913 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 161.4602 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -77.4331 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) 161.4594 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -81.9717 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 39.135 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -18.3966 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) 98.4091 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) -140.3717 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -140.7088 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) -23.9031 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) 97.3161 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 102.4585 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -140.7358 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -19.5166 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -143.0744 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) -25.9637 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) 96.6097 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) 94.2377 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -148.6515 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) -26.0782 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) -21.8861 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) 95.2247 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -142.2019 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) 72.1899 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) -171.6168 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) -49.6898 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) -48.9544 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) 67.2389 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) -170.8341 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) -164.7638 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) -48.5704 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) 73.3566 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 101.7109 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) -67.8621 -DE/DX = 0.0 ! ! D72 D(23,22,25,26) -19.4296 -DE/DX = 0.0 ! ! D73 D(23,22,25,27) 170.9974 -DE/DX = 0.0 ! ! D74 D(24,22,25,26) -137.5988 -DE/DX = 0.0 ! ! D75 D(24,22,25,27) 52.8282 -DE/DX = 0.0 ! ! D76 D(22,25,26,28) -157.5857 -DE/DX = 0.0 ! ! D77 D(22,25,26,29) 15.7413 -DE/DX = 0.0 ! ! D78 D(27,25,26,28) 12.0776 -DE/DX = 0.0 ! ! D79 D(27,25,26,29) -174.5954 -DE/DX = 0.0 ! ! D80 D(22,25,27,30) 156.1588 -DE/DX = 0.0 ! ! D81 D(22,25,27,31) -15.3449 -DE/DX = 0.0 ! ! D82 D(26,25,27,30) -13.4998 -DE/DX = 0.0 ! ! D83 D(26,25,27,31) 174.9965 -DE/DX = 0.0 ! ! D84 D(25,26,28,32) 1.4253 -DE/DX = 0.0 ! ! D85 D(25,26,28,33) 172.9163 -DE/DX = 0.0 ! ! D86 D(29,26,28,32) -171.9064 -DE/DX = 0.0 ! ! D87 D(29,26,28,33) -0.4154 -DE/DX = 0.0 ! ! D88 D(25,27,30,32) 1.4268 -DE/DX = 0.0 ! ! D89 D(25,27,30,34) -171.9059 -DE/DX = 0.0 ! ! D90 D(31,27,30,32) 172.9172 -DE/DX = 0.0 ! ! D91 D(31,27,30,34) -0.4155 -DE/DX = 0.0 ! ! D92 D(26,28,32,1) 156.1635 -DE/DX = 0.0 ! ! D93 D(26,28,32,30) -13.4984 -DE/DX = 0.0 ! ! D94 D(33,28,32,1) -15.3409 -DE/DX = 0.0 ! ! D95 D(33,28,32,30) 174.9973 -DE/DX = 0.0 ! ! D96 D(27,30,32,1) -157.5902 -DE/DX = 0.0 ! ! D97 D(27,30,32,28) 12.0761 -DE/DX = 0.0 ! ! D98 D(34,30,32,1) 15.7377 -DE/DX = 0.0 ! ! D99 D(34,30,32,28) -174.5959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 23 0.079 Angstoms. Leave Link 103 at Fri May 8 17:19:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695394 0.514132 1.209221 2 1 0 -2.724134 0.969475 2.236225 3 1 0 -3.537256 -0.228533 1.153671 4 6 0 -2.948866 1.608514 0.174720 5 1 0 -3.197106 1.128884 -0.808493 6 1 0 -3.857187 2.180833 0.502416 7 6 0 -1.790242 2.575690 -0.002916 8 1 0 -1.192148 2.603257 0.947044 9 1 0 -2.199109 3.608740 -0.159328 10 6 0 -0.890950 2.219231 -1.177061 11 1 0 -1.180627 2.828635 -2.071884 12 1 0 -1.050574 1.140145 -1.450124 13 6 0 0.580287 2.431848 -0.870452 14 1 0 0.822697 3.524459 -0.929020 15 1 0 0.778867 2.108618 0.188113 16 6 0 1.491250 1.655067 -1.809143 17 1 0 0.915273 0.834305 -2.314616 18 1 0 1.851955 2.344205 -2.617728 19 6 0 2.693854 1.048781 -1.105194 20 1 0 3.584549 1.106353 -1.785874 21 1 0 2.938808 1.647406 -0.188667 22 6 0 2.511827 -0.414171 -0.706745 23 1 0 2.545744 -1.051028 -1.632036 24 1 0 3.382873 -0.718087 -0.064657 25 6 0 1.246576 -0.625203 0.008203 26 6 0 0.115319 -1.194843 -0.681397 27 6 0 1.058199 -0.063693 1.323019 28 6 0 -1.210157 -0.971382 -0.184723 29 1 0 0.256787 -1.693455 -1.621955 30 6 0 -0.268038 0.186991 1.804441 31 1 0 1.906163 0.289904 1.878825 32 6 0 -1.405719 -0.151593 0.985409 33 1 0 -2.058912 -1.296582 -0.756435 34 1 0 -0.410536 0.722612 2.724267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123789 0.000000 3 H 1.123996 1.807848 0.000000 4 C 1.527125 2.169948 2.163166 0.000000 5 H 2.168134 3.085356 2.410056 1.121774 0.000000 6 H 2.151099 2.399435 2.516253 1.122488 1.805765 7 C 2.557068 2.909610 3.500488 1.519670 2.172894 8 H 2.587070 2.584223 3.682562 2.161494 3.045578 9 H 3.419916 3.602783 4.270746 2.162090 2.750837 10 C 3.443505 4.070992 4.292645 2.536791 2.577413 11 H 4.291514 4.939503 5.030326 3.108472 2.924294 12 H 3.188956 4.052049 3.851833 2.542244 2.240406 13 C 4.328136 4.765414 5.303665 3.771629 3.996280 14 H 5.100109 5.396918 6.118149 4.371931 4.681039 15 H 3.956708 4.214668 5.002349 3.761154 4.214436 16 C 5.285853 5.882559 6.132870 4.863385 4.822743 17 H 5.055380 5.828697 5.743141 4.661306 4.389402 18 H 6.218769 6.811117 7.063004 5.602400 5.499395 19 C 5.889513 6.366001 6.749870 5.813070 5.898971 20 H 6.982765 7.483014 7.819396 6.839709 6.851761 21 H 5.914612 6.197467 6.874621 5.899006 6.188900 22 C 5.625640 6.163670 6.331431 5.889601 5.914667 23 H 6.163765 6.842331 6.740887 6.366182 6.197626 24 H 6.331387 6.740731 7.043591 6.749911 6.874643 25 C 4.275472 4.824274 4.935028 4.755939 4.846662 26 C 3.794093 4.610779 4.200302 4.240398 4.048212 27 C 3.799513 4.025845 4.601528 4.491263 4.906446 28 C 2.521064 3.452541 2.785411 3.131800 2.957731 29 H 4.648050 5.555415 4.923907 4.940369 4.533949 30 C 2.520588 2.613642 3.359159 3.444351 4.036586 31 H 4.655425 4.693528 5.515926 5.311687 5.828286 32 C 1.468517 2.135310 2.139552 2.477195 2.840206 33 H 2.747289 3.812289 2.640972 3.177837 2.679753 34 H 2.749437 2.377364 3.625993 3.705149 4.517790 6 7 8 9 10 6 H 0.000000 7 C 2.164148 0.000000 8 H 2.734697 1.122899 0.000000 9 H 2.286055 1.121976 1.802506 0.000000 10 C 3.408912 1.521316 2.179454 2.162821 0.000000 11 H 3.769700 2.171690 3.027351 2.302985 1.120711 12 H 3.573867 2.168481 2.811967 3.013180 1.124487 13 C 4.651769 2.528382 2.544445 3.100938 1.517812 14 H 5.075003 2.930065 2.903073 3.119430 2.168347 15 H 4.647257 2.618200 2.169227 3.352526 2.159681 16 C 5.850257 3.857225 3.961850 4.489708 2.528376 17 H 5.703086 3.961841 4.267183 4.694905 2.544503 18 H 6.508171 4.489590 4.694813 4.904477 3.100752 19 C 6.839744 4.863495 4.661448 5.602602 3.771729 20 H 7.859403 5.850322 5.703192 6.508326 4.651800 21 H 6.851838 4.822875 4.389566 5.499626 3.996367 22 C 6.982868 5.286060 5.055623 6.219035 4.328382 23 H 7.483204 5.882847 5.829005 6.811457 4.765760 24 H 7.819449 6.133017 5.743317 7.063209 5.303852 25 C 5.845210 4.412267 4.153524 5.461419 3.750290 26 C 5.345784 4.278833 4.334381 5.357569 3.593628 27 C 5.465556 4.103421 3.509707 5.127785 3.906574 28 C 4.173175 3.598788 3.749569 4.685744 3.356582 29 H 6.037204 5.003719 5.211612 6.023618 4.101749 30 C 4.307280 3.359988 2.725335 4.392470 3.661608 31 H 6.219832 4.735945 3.977355 5.658799 4.569965 32 C 3.418067 2.926211 2.763382 4.009987 3.249934 33 H 4.112287 3.954043 4.343025 4.943518 3.728539 34 H 4.352290 3.574215 2.703010 4.454644 4.206070 11 12 13 14 15 11 H 0.000000 12 H 1.804023 0.000000 13 C 2.168339 2.159681 0.000000 14 H 2.409070 3.076630 1.120711 0.000000 15 H 3.076626 2.639813 1.124488 1.804027 0.000000 16 C 2.930054 2.618187 1.521309 2.171682 2.168462 17 H 2.903286 2.169202 2.179442 3.027437 2.811785 18 H 3.119162 3.352272 2.162820 2.303064 3.013264 19 C 4.371953 3.761391 2.536759 3.108255 2.542257 20 H 5.074935 4.647390 3.408889 3.769518 3.573935 21 H 4.680977 4.214706 2.577363 2.923931 2.240540 22 C 5.100353 3.957171 3.443467 4.291313 3.188790 23 H 5.397323 4.215191 4.071051 4.939454 4.051933 24 H 6.118311 5.002799 4.292538 5.029992 3.851623 25 C 4.706068 3.243466 3.249852 4.275250 2.779370 26 C 4.449865 2.720738 3.661260 4.778442 3.479827 27 C 4.990317 3.685983 3.356701 4.242873 2.466773 28 C 4.242921 2.466830 3.906135 4.989896 3.685326 29 H 4.766329 3.125380 4.205654 5.294057 4.243191 30 C 4.778806 3.480381 3.593618 4.449742 2.720510 31 H 5.619744 4.532891 3.728860 4.418171 2.727090 32 C 4.275449 2.779664 3.750014 4.705766 3.242938 33 H 4.418054 2.726827 4.569416 5.619243 4.532168 34 H 5.294472 4.243763 4.101857 4.766311 3.125343 16 17 18 19 20 16 C 0.000000 17 H 1.122899 0.000000 18 H 1.121975 1.802510 0.000000 19 C 1.519666 2.161493 2.162100 0.000000 20 H 2.164147 2.734705 2.286076 1.122487 0.000000 21 H 2.172884 3.045568 2.750839 1.121774 1.805766 22 C 2.557070 2.587069 3.419930 1.527129 2.151103 23 H 2.909687 2.584344 3.602851 2.169953 2.399390 24 H 3.500476 3.682566 4.270774 2.163166 2.516315 25 C 2.926132 2.763226 4.009910 2.477194 3.418058 26 C 3.359611 2.724844 4.392054 3.444168 4.307079 27 C 3.598904 3.749563 4.685883 3.131962 4.173328 28 C 4.102996 3.509189 5.127295 4.491061 5.465334 29 H 3.573729 2.702398 4.454078 3.704888 4.351987 30 C 4.278824 4.334268 5.357566 4.240456 5.345841 31 H 3.954356 4.343177 4.943892 3.178163 4.112613 32 C 4.412026 4.153212 5.461139 4.755841 5.845102 33 H 4.735407 3.976731 5.658146 5.311417 6.219525 34 H 5.003806 5.211583 6.023731 4.940486 6.037329 21 22 23 24 25 21 H 0.000000 22 C 2.168137 0.000000 23 H 3.085346 1.123789 0.000000 24 H 2.410006 1.123995 1.807848 0.000000 25 C 2.840274 1.468518 2.135310 2.139556 0.000000 26 C 4.036489 2.520583 2.613688 3.359252 1.442144 27 C 2.957996 2.521074 3.452532 2.785316 1.442054 28 C 4.906320 3.799494 4.025898 4.601576 2.488494 29 H 4.517621 2.749432 2.377423 3.626146 2.185923 30 C 4.048352 3.794088 4.610796 4.200220 2.485998 31 H 2.680240 2.747312 3.812258 2.640802 2.184422 32 C 4.846624 4.275453 4.824321 4.934995 2.865992 33 H 5.828089 4.655402 4.693595 5.515999 3.458566 34 H 4.534152 4.648046 5.555428 4.923786 3.455377 26 27 28 29 30 26 C 0.000000 27 C 2.487209 0.000000 28 C 1.433007 2.870998 0.000000 29 H 1.073907 3.459951 2.176913 0.000000 30 C 2.869812 1.433009 2.487205 3.943565 0.000000 31 H 3.459238 1.073775 3.944683 4.348518 2.177907 32 C 2.485995 2.488494 1.442050 3.455374 1.442141 33 H 2.177904 3.944684 1.073776 2.503817 3.459234 34 H 3.943565 2.176914 3.459947 5.017205 1.073907 31 32 33 34 31 H 0.000000 32 C 3.458566 0.000000 33 H 5.018302 2.184418 0.000000 34 H 2.503819 2.185921 4.348514 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0658337 0.6348894 0.4912510 Leave Link 202 at Fri May 8 17:19:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C14H20\ALASO RO\08-May-2009\0\\#p oniom(casscf(6,6,nroot=2)/6-31g(d):am1) geom=chec k Guess=read nosymm opt\\le bicyclo -2 carbone por avoir un cycle plus tendu\\0,1\C,-2.6953944915,0.514131935,1.2092207834\H,-2.7241336575,0 .9694753794,2.236225066\H,-3.5372562084,-0.2285327704,1.1536714433\C,- 2.9488663014,1.6085136002,0.1747203887\H,-3.1971060739,1.1288835239,-0 .8084931812\H,-3.8571867487,2.1808327085,0.5024164421\C,-1.7902416104, 2.5756896543,-0.0029163575\H,-1.1921480417,2.6032573803,0.9470442583\H ,-2.1991092721,3.6087403459,-0.1593284589\C,-0.8909497006,2.2192314111 ,-1.1770605746\H,-1.1806270063,2.8286348849,-2.0718836205\H,-1.0505735 358,1.1401445618,-1.4501238314\C,0.5802870152,2.4318478336,-0.87045242 3\H,0.8226974826,3.5244590862,-0.9290197921\H,0.778867415,2.108617681, 0.1881131067\C,1.491249623,1.6550674634,-1.8091430982\H,0.9152734379,0 .834305381,-2.3146163969\H,1.8519545412,2.3442045928,-2.6177275934\C,2 .6938542447,1.0487805981,-1.1051941129\H,3.5845492318,1.1063525896,-1. 7858741661\H,2.9388075236,1.6474058284,-0.1886669655\C,2.5118265921,-0 .4141709654,-0.7067454703\H,2.5457442489,-1.0510280826,-1.6320364719\H ,3.3828734684,-0.7180865921,-0.064656541\C,1.2465763842,-0.6252033409, 0.0082034691\C,0.1153193894,-1.1948428112,-0.6813969749\C,1.0581994314 ,-0.0636926651,1.3230193168\C,-1.2101572918,-0.9713824036,-0.184722959 1\H,0.2567871664,-1.6934547028,-1.6219547253\C,-0.2680384132,0.1869913 404,1.8044409663\H,1.9061634442,0.2899044029,1.8788245153\C,-1.4057191 199,-0.1515925782,0.9854092577\H,-2.0589123427,-1.296581531,-0.7564346 858\H,-0.4105364165,0.7226121442,2.7242672068\\Version=EM64L-GDVRevH.0 1\HF=0.0627052\RMSD=8.231e-09\RMSF=1.588e-05\Dipole=-0.0059731,0.21395 72,-0.1198487\PG=C01 [X(C14H20)]\\@ The archive entry for this job was punched. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 4 minutes 34.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian DV at Fri May 8 17:19:53 2009.