Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2537806.cx1/Gau-16173.inp -scrdir=/tmp/pbs.2537806.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 16174. 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 7-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_bicyclo_fc1_conic_gdv_3.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- #p oniom(casscf(6,6)/6-31g(d):am1) opt=conical Guess=read nosymm ---------------------------------------------------------------- 1/9=11,11=1,14=-1,18=20,19=9,26=1,38=1,52=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 6/7=2,8=2,9=2,10=2/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(-21); 2/9=110,15=1/2; 99//99; Leave Link 1 at Thu May 7 17:51:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------------------------------------------------ essai oniom 3 --- > calcul des orbitale en vue du cass ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 2.52629 4.5196 1.3004 L H 38 0. 0. H 0 2.17603 3.67158 1.94969 L H 0 1.62389 4.9819 0.81365 L C 0 3.39419 3.9033 0.2339 L H 0 3.68294 4.7007 -0.50104 L H 0 2.8175 3.116 -0.32073 L C 0 4.59925 3.2755 0.86447 L H 0 4.33199 2.89815 1.88713 L H 0 4.91266 2.38993 0.25161 L C 0 5.73835 4.22268 0.99475 L H 0 5.40502 5.14599 1.54369 L H 0 6.03767 4.55561 -0.03387 L C 0 6.94946 3.61745 1.65456 L H 0 7.46417 2.92992 0.93339 L H 0 6.65879 2.98144 2.53173 L C 0 7.9033 4.69207 2.06907 L H 0 8.92241 4.26061 2.25037 L H 0 8.02835 5.43314 1.23606 L C 0 7.39093 5.37122 3.30934 L H 0 6.26639 5.38749 3.3088 L H 0 7.71055 4.78455 4.21046 L C 0 7.90054 6.76831 3.41199 L H 0 9.01721 6.75204 3.51579 L H 0 7.66275 7.31643 2.46187 L C 0 7.30114 7.50553 4.57685 L H 0 7.04088 6.78299 5.39514 L H 0 8.08162 8.19954 4.98813 L C 0 6.06286 8.34265 4.27379 L H 31 0. 0. H 0 5.76365 8.76785 5.27115 L H 0 6.34079 9.20114 3.60379 L C 0 5.15865 7.34594 3.50275 H C 0 4.26103 6.45284 4.16213 H C 0 4.08186 7.82714 2.68126 H C 0 3.58523 5.31609 3.42701 H H 0 3.85464 6.66925 5.13651 H C 0 3.36742 6.84382 1.67484 H H 0 3.50701 8.70298 2.92727 H C 0 3.18155 5.56809 2.14359 H H 0 3.56287 4.35436 3.90352 H H 0 3.15725 7.19753 0.68523 H NAtoms= 40 NQM= 40 NQMF= 0 NMic= 0 NMicF= 0 NTot= 40. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu May 7 17:51:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.124 estimate D2E/DX2 ! ! R2 R(1,3) 1.1247 estimate D2E/DX2 ! ! R3 R(1,4) 1.5068 estimate D2E/DX2 ! ! R4 R(1,38) 1.4966 estimate D2E/DX2 ! ! R5 R(4,5) 1.1222 estimate D2E/DX2 ! ! R6 R(4,6) 1.1225 estimate D2E/DX2 ! ! R7 R(4,7) 1.498 estimate D2E/DX2 ! ! R8 R(7,8) 1.1223 estimate D2E/DX2 ! ! R9 R(7,9) 1.1216 estimate D2E/DX2 ! ! R10 R(7,10) 1.4872 estimate D2E/DX2 ! ! R11 R(10,11) 1.1247 estimate D2E/DX2 ! ! R12 R(10,12) 1.1218 estimate D2E/DX2 ! ! R13 R(10,13) 1.5061 estimate D2E/DX2 ! ! R14 R(13,14) 1.1215 estimate D2E/DX2 ! ! R15 R(13,15) 1.1218 estimate D2E/DX2 ! ! R16 R(13,16) 1.4955 estimate D2E/DX2 ! ! R17 R(16,17) 1.1214 estimate D2E/DX2 ! ! R18 R(16,18) 1.1219 estimate D2E/DX2 ! ! R19 R(16,19) 1.504 estimate D2E/DX2 ! ! R20 R(19,20) 1.1247 estimate D2E/DX2 ! ! R21 R(19,21) 1.1218 estimate D2E/DX2 ! ! R22 R(19,22) 1.4907 estimate D2E/DX2 ! ! R23 R(22,23) 1.1216 estimate D2E/DX2 ! ! R24 R(22,24) 1.1224 estimate D2E/DX2 ! ! R25 R(22,25) 1.5032 estimate D2E/DX2 ! ! R26 R(25,26) 1.1222 estimate D2E/DX2 ! ! R27 R(25,27) 1.1225 estimate D2E/DX2 ! ! R28 R(25,28) 1.5251 estimate D2E/DX2 ! ! R29 R(28,29) 1.1248 estimate D2E/DX2 ! ! R30 R(28,30) 1.1239 estimate D2E/DX2 ! ! R31 R(28,31) 1.551 estimate D2E/DX2 ! ! R32 R(31,32) 1.4276 estimate D2E/DX2 ! ! R33 R(31,33) 1.4373 estimate D2E/DX2 ! ! R34 R(32,34) 1.513 estimate D2E/DX2 ! ! R35 R(32,35) 1.0777 estimate D2E/DX2 ! ! R36 R(33,36) 1.578 estimate D2E/DX2 ! ! R37 R(33,37) 1.0761 estimate D2E/DX2 ! ! R38 R(34,38) 1.3688 estimate D2E/DX2 ! ! R39 R(34,39) 1.0735 estimate D2E/DX2 ! ! R40 R(36,38) 1.3718 estimate D2E/DX2 ! ! R41 R(36,40) 1.0717 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.0642 estimate D2E/DX2 ! ! A2 A(2,1,4) 106.246 estimate D2E/DX2 ! ! A3 A(2,1,38) 109.8498 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9012 estimate D2E/DX2 ! ! A5 A(3,1,38) 107.8882 estimate D2E/DX2 ! ! A6 A(4,1,38) 115.6674 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7295 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.9177 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.6837 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.877 estimate D2E/DX2 ! ! A11 A(5,4,7) 111.4993 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.1074 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.445 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.0064 estimate D2E/DX2 ! ! A15 A(4,7,10) 112.7138 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.3947 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.4639 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.6763 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.7921 estimate D2E/DX2 ! ! A20 A(7,10,12) 108.2433 estimate D2E/DX2 ! ! A21 A(7,10,13) 113.4755 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.4378 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.7562 estimate D2E/DX2 ! ! A24 A(12,10,13) 107.8417 estimate D2E/DX2 ! ! A25 A(10,13,14) 109.4936 estimate D2E/DX2 ! ! A26 A(10,13,15) 111.2244 estimate D2E/DX2 ! ! A27 A(10,13,16) 110.2153 estimate D2E/DX2 ! ! A28 A(14,13,15) 105.9117 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.0294 estimate D2E/DX2 ! ! A30 A(15,13,16) 110.8509 estimate D2E/DX2 ! ! A31 A(13,16,17) 110.3628 estimate D2E/DX2 ! ! A32 A(13,16,18) 109.8729 estimate D2E/DX2 ! ! A33 A(13,16,19) 109.6195 estimate D2E/DX2 ! ! A34 A(17,16,18) 105.8357 estimate D2E/DX2 ! ! A35 A(17,16,19) 110.4872 estimate D2E/DX2 ! ! A36 A(18,16,19) 110.6089 estimate D2E/DX2 ! ! A37 A(16,19,20) 110.2903 estimate D2E/DX2 ! ! A38 A(16,19,21) 109.221 estimate D2E/DX2 ! ! A39 A(16,19,22) 111.3178 estimate D2E/DX2 ! ! A40 A(20,19,21) 107.0281 estimate D2E/DX2 ! ! A41 A(20,19,22) 109.1656 estimate D2E/DX2 ! ! A42 A(21,19,22) 109.7207 estimate D2E/DX2 ! ! A43 A(19,22,23) 109.4595 estimate D2E/DX2 ! ! A44 A(19,22,24) 109.0852 estimate D2E/DX2 ! ! A45 A(19,22,25) 112.1288 estimate D2E/DX2 ! ! A46 A(23,22,24) 107.2387 estimate D2E/DX2 ! ! A47 A(23,22,25) 109.4139 estimate D2E/DX2 ! ! A48 A(24,22,25) 109.3907 estimate D2E/DX2 ! ! A49 A(22,25,26) 109.9839 estimate D2E/DX2 ! ! A50 A(22,25,27) 108.0532 estimate D2E/DX2 ! ! A51 A(22,25,28) 116.0369 estimate D2E/DX2 ! ! A52 A(26,25,27) 106.988 estimate D2E/DX2 ! ! A53 A(26,25,28) 108.0592 estimate D2E/DX2 ! ! A54 A(27,25,28) 107.3367 estimate D2E/DX2 ! ! A55 A(25,28,29) 104.3169 estimate D2E/DX2 ! ! A56 A(25,28,30) 109.6918 estimate D2E/DX2 ! ! A57 A(25,28,31) 102.6741 estimate D2E/DX2 ! ! A58 A(29,28,30) 107.7962 estimate D2E/DX2 ! ! A59 A(29,28,31) 121.9163 estimate D2E/DX2 ! ! A60 A(30,28,31) 109.7968 estimate D2E/DX2 ! ! A61 A(28,31,32) 122.6133 estimate D2E/DX2 ! ! A62 A(28,31,33) 120.381 estimate D2E/DX2 ! ! A63 A(32,31,33) 90.1362 estimate D2E/DX2 ! ! A64 A(31,32,34) 121.7642 estimate D2E/DX2 ! ! A65 A(31,32,35) 121.9428 estimate D2E/DX2 ! ! A66 A(34,32,35) 114.9435 estimate D2E/DX2 ! ! A67 A(31,33,36) 119.6746 estimate D2E/DX2 ! ! A68 A(31,33,37) 122.8205 estimate D2E/DX2 ! ! A69 A(36,33,37) 114.2738 estimate D2E/DX2 ! ! A70 A(32,34,38) 116.6768 estimate D2E/DX2 ! ! A71 A(32,34,39) 117.8205 estimate D2E/DX2 ! ! A72 A(38,34,39) 125.0969 estimate D2E/DX2 ! ! A73 A(33,36,38) 115.0184 estimate D2E/DX2 ! ! A74 A(33,36,40) 118.1657 estimate D2E/DX2 ! ! A75 A(38,36,40) 126.576 estimate D2E/DX2 ! ! A76 A(1,38,34) 121.8988 estimate D2E/DX2 ! ! A77 A(1,38,36) 121.2218 estimate D2E/DX2 ! ! A78 A(34,38,36) 116.8494 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 174.3082 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 56.4284 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -63.5315 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 58.1301 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -59.7496 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -179.7095 estimate D2E/DX2 ! ! D7 D(38,1,4,5) -63.5217 estimate D2E/DX2 ! ! D8 D(38,1,4,6) 178.5985 estimate D2E/DX2 ! ! D9 D(38,1,4,7) 58.6386 estimate D2E/DX2 ! ! D10 D(2,1,38,34) 15.8862 estimate D2E/DX2 ! ! D11 D(2,1,38,36) -162.0582 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 133.4628 estimate D2E/DX2 ! ! D13 D(3,1,38,36) -44.4816 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -104.3446 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 77.711 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 31.5407 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 148.7293 estimate D2E/DX2 ! ! D18 D(1,4,7,10) -89.2486 estimate D2E/DX2 ! ! D19 D(5,4,7,8) 152.0342 estimate D2E/DX2 ! ! D20 D(5,4,7,9) -90.7772 estimate D2E/DX2 ! ! D21 D(5,4,7,10) 31.2449 estimate D2E/DX2 ! ! D22 D(6,4,7,8) -88.9125 estimate D2E/DX2 ! ! D23 D(6,4,7,9) 28.2762 estimate D2E/DX2 ! ! D24 D(6,4,7,10) 150.2983 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 54.1959 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -61.607 estimate D2E/DX2 ! ! D27 D(4,7,10,13) 178.7317 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -67.1526 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 177.0445 estimate D2E/DX2 ! ! D30 D(8,7,10,13) 57.3832 estimate D2E/DX2 ! ! D31 D(9,7,10,11) 175.8393 estimate D2E/DX2 ! ! D32 D(9,7,10,12) 60.0364 estimate D2E/DX2 ! ! D33 D(9,7,10,13) -59.6249 estimate D2E/DX2 ! ! D34 D(7,10,13,14) 74.6973 estimate D2E/DX2 ! ! D35 D(7,10,13,15) -42.0122 estimate D2E/DX2 ! ! D36 D(7,10,13,16) -165.3731 estimate D2E/DX2 ! ! D37 D(11,10,13,14) -161.2895 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 82.001 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -41.3599 estimate D2E/DX2 ! ! D40 D(12,10,13,14) -45.1927 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -161.9022 estimate D2E/DX2 ! ! D42 D(12,10,13,16) 74.7369 estimate D2E/DX2 ! ! D43 D(10,13,16,17) -161.8406 estimate D2E/DX2 ! ! D44 D(10,13,16,18) -45.5031 estimate D2E/DX2 ! ! D45 D(10,13,16,19) 76.2455 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -41.6308 estimate D2E/DX2 ! ! D47 D(14,13,16,18) 74.7067 estimate D2E/DX2 ! ! D48 D(14,13,16,19) -163.5447 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 74.5812 estimate D2E/DX2 ! ! D50 D(15,13,16,18) -169.0813 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -47.3327 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -32.6455 estimate D2E/DX2 ! ! D53 D(13,16,19,21) 84.7124 estimate D2E/DX2 ! ! D54 D(13,16,19,22) -153.9782 estimate D2E/DX2 ! ! D55 D(17,16,19,20) -154.485 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -37.127 estimate D2E/DX2 ! ! D57 D(17,16,19,22) 84.1824 estimate D2E/DX2 ! ! D58 D(18,16,19,20) 88.6607 estimate D2E/DX2 ! ! D59 D(18,16,19,21) -153.9814 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -32.672 estimate D2E/DX2 ! ! D61 D(16,19,22,23) -63.6025 estimate D2E/DX2 ! ! D62 D(16,19,22,24) 53.4518 estimate D2E/DX2 ! ! D63 D(16,19,22,25) 174.7808 estimate D2E/DX2 ! ! D64 D(20,19,22,23) 174.4108 estimate D2E/DX2 ! ! D65 D(20,19,22,24) -68.5349 estimate D2E/DX2 ! ! D66 D(20,19,22,25) 52.794 estimate D2E/DX2 ! ! D67 D(21,19,22,23) 57.4148 estimate D2E/DX2 ! ! D68 D(21,19,22,24) 174.4691 estimate D2E/DX2 ! ! D69 D(21,19,22,25) -64.202 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 29.025 estimate D2E/DX2 ! ! D71 D(19,22,25,27) 145.4816 estimate D2E/DX2 ! ! D72 D(19,22,25,28) -93.9842 estimate D2E/DX2 ! ! D73 D(23,22,25,26) -92.6179 estimate D2E/DX2 ! ! D74 D(23,22,25,27) 23.8387 estimate D2E/DX2 ! ! D75 D(23,22,25,28) 144.3729 estimate D2E/DX2 ! ! D76 D(24,22,25,26) 150.1781 estimate D2E/DX2 ! ! D77 D(24,22,25,27) -93.3653 estimate D2E/DX2 ! ! D78 D(24,22,25,28) 27.1689 estimate D2E/DX2 ! ! D79 D(22,25,28,29) 178.0066 estimate D2E/DX2 ! ! D80 D(22,25,28,30) -66.7567 estimate D2E/DX2 ! ! D81 D(22,25,28,31) 49.935 estimate D2E/DX2 ! ! D82 D(26,25,28,29) 53.9952 estimate D2E/DX2 ! ! D83 D(26,25,28,30) 169.2319 estimate D2E/DX2 ! ! D84 D(26,25,28,31) -74.0764 estimate D2E/DX2 ! ! D85 D(27,25,28,29) -61.0746 estimate D2E/DX2 ! ! D86 D(27,25,28,30) 54.1621 estimate D2E/DX2 ! ! D87 D(27,25,28,31) 170.8538 estimate D2E/DX2 ! ! D88 D(25,28,31,32) 87.0071 estimate D2E/DX2 ! ! D89 D(25,28,31,33) -160.7592 estimate D2E/DX2 ! ! D90 D(29,28,31,32) -29.0121 estimate D2E/DX2 ! ! D91 D(29,28,31,33) 83.2217 estimate D2E/DX2 ! ! D92 D(30,28,31,32) -156.3763 estimate D2E/DX2 ! ! D93 D(30,28,31,33) -44.1425 estimate D2E/DX2 ! ! D94 D(28,31,32,34) -168.1924 estimate D2E/DX2 ! ! D95 D(28,31,32,35) 25.7437 estimate D2E/DX2 ! ! D96 D(33,31,32,34) 64.7986 estimate D2E/DX2 ! ! D97 D(33,31,32,35) -101.2653 estimate D2E/DX2 ! ! D98 D(28,31,33,36) 167.2486 estimate D2E/DX2 ! ! D99 D(28,31,33,37) -34.2348 estimate D2E/DX2 ! ! D100 D(32,31,33,36) -63.9846 estimate D2E/DX2 ! ! D101 D(32,31,33,37) 94.532 estimate D2E/DX2 ! ! D102 D(31,32,34,38) -37.9422 estimate D2E/DX2 ! ! D103 D(31,32,34,39) 135.1233 estimate D2E/DX2 ! ! D104 D(35,32,34,38) 129.0318 estimate D2E/DX2 ! ! D105 D(35,32,34,39) -57.9027 estimate D2E/DX2 ! ! D106 D(31,33,36,38) 38.693 estimate D2E/DX2 ! ! D107 D(31,33,36,40) -136.0518 estimate D2E/DX2 ! ! D108 D(37,33,36,38) -121.575 estimate D2E/DX2 ! ! D109 D(37,33,36,40) 63.6802 estimate D2E/DX2 ! ! D110 D(32,34,38,1) 178.747 estimate D2E/DX2 ! ! D111 D(32,34,38,36) -3.2232 estimate D2E/DX2 ! ! D112 D(39,34,38,1) 6.246 estimate D2E/DX2 ! ! D113 D(39,34,38,36) -175.7242 estimate D2E/DX2 ! ! D114 D(33,36,38,1) -179.581 estimate D2E/DX2 ! ! D115 D(33,36,38,34) 2.375 estimate D2E/DX2 ! ! D116 D(40,36,38,1) -5.3517 estimate D2E/DX2 ! ! D117 D(40,36,38,34) 176.6043 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 240 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 17:51:44 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 2.526293 4.519599 1.300403 2 1 0 2.176033 3.671582 1.949692 3 1 0 1.623890 4.981895 0.813654 4 6 0 3.394193 3.903298 0.233897 5 1 0 3.682935 4.700701 -0.501039 6 1 0 2.817502 3.116002 -0.320729 7 6 0 4.599254 3.275500 0.864466 8 1 0 4.331990 2.898151 1.887130 9 1 0 4.912660 2.389934 0.251614 10 6 0 5.738351 4.222684 0.994750 11 1 0 5.405018 5.145992 1.543693 12 1 0 6.037668 4.555610 -0.033870 13 6 0 6.949463 3.617454 1.654556 14 1 0 7.464165 2.929915 0.933392 15 1 0 6.658792 2.981435 2.531732 16 6 0 7.903299 4.692074 2.069070 17 1 0 8.922414 4.260611 2.250374 18 1 0 8.028349 5.433135 1.236063 19 6 0 7.390931 5.371221 3.309336 20 1 0 6.266386 5.387493 3.308803 21 1 0 7.710549 4.784545 4.210456 22 6 0 7.900536 6.768311 3.411993 23 1 0 9.017207 6.752044 3.515787 24 1 0 7.662749 7.316426 2.461871 25 6 0 7.301142 7.505528 4.576853 26 1 0 7.040880 6.782991 5.395141 27 1 0 8.081619 8.199542 4.988126 28 6 0 6.062864 8.342645 4.273785 29 1 0 5.763651 8.767851 5.271154 30 1 0 6.340785 9.201141 3.603789 31 6 0 5.158652 7.345938 3.502746 32 6 0 4.261026 6.452839 4.162127 33 6 0 4.081861 7.827137 2.681255 34 6 0 3.585235 5.316095 3.427011 35 1 0 3.854642 6.669245 5.136512 36 6 0 3.367417 6.843820 1.674838 37 1 0 3.507007 8.702983 2.927268 38 6 0 3.181546 5.568094 2.143591 39 1 0 3.562867 4.354360 3.903524 40 1 0 3.157246 7.197533 0.685226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124007 0.000000 3 H 1.124710 1.819990 0.000000 4 C 1.506822 2.116969 2.152548 0.000000 5 H 2.148444 3.055474 2.459096 1.122210 0.000000 6 H 2.164014 2.423832 2.488592 1.122505 1.814596 7 C 2.456622 2.684510 3.430329 1.497972 2.176107 8 H 2.496775 2.291345 3.581640 2.150108 3.061668 9 H 3.366033 3.466297 4.224945 2.143905 2.723666 10 C 3.240200 3.729040 4.187838 2.485152 2.586623 11 H 2.956115 3.572823 3.854454 2.702456 2.710126 12 H 3.756506 4.430378 4.514582 2.735904 2.405008 13 C 4.528104 4.782852 5.561523 3.839261 4.060815 14 H 5.200420 5.435741 6.191427 4.242810 4.414859 15 H 4.578173 4.572767 5.683649 4.097253 4.583590 16 C 5.434408 5.818697 6.410230 4.931741 4.941357 17 H 6.471467 6.778718 7.473478 5.895344 5.934315 18 H 5.577751 6.153205 6.434217 4.981982 4.736729 19 C 5.331583 5.650891 6.295932 5.252336 5.358898 20 H 4.333037 4.639237 5.286118 4.461768 4.654116 21 H 5.951060 6.081168 6.973136 5.934690 6.198943 22 C 6.196612 6.670681 7.024168 6.214155 6.113509 23 H 7.212746 7.664435 8.068215 7.106648 6.985511 24 H 5.962754 6.606911 6.680904 5.902023 5.608901 25 C 6.515373 6.918660 7.263717 6.863059 6.836919 26 H 6.501640 6.724487 7.319682 6.944739 7.097652 27 H 7.615965 8.038063 8.335570 7.939293 7.856287 28 C 5.997001 6.505974 6.555276 6.568889 6.459626 29 H 6.655449 7.062228 7.165221 7.392710 7.361338 30 H 6.463186 7.117388 6.916357 6.935828 6.645881 31 C 4.446102 4.980852 5.031347 5.064628 5.020489 32 C 3.864735 4.120371 4.508928 4.762620 5.014907 33 C 3.907218 4.629903 4.198209 4.675357 4.478922 34 C 2.505639 2.621592 3.284539 3.496923 3.977164 35 H 4.593607 4.686100 5.148835 5.647841 5.973829 36 C 2.499939 3.399711 2.692265 3.274706 3.070334 37 H 4.594474 5.295483 4.675467 5.504902 5.272808 38 C 1.496551 2.155322 2.130412 2.542380 2.828043 39 H 2.806783 2.491376 3.701450 3.701090 4.419790 40 H 2.819198 3.872207 2.697541 3.333441 2.813849 6 7 8 9 10 6 H 0.000000 7 C 2.145872 0.000000 8 H 2.686219 1.122348 0.000000 9 H 2.290074 1.121623 1.808418 0.000000 10 C 3.389187 1.487170 2.128046 2.143126 0.000000 11 H 3.780498 2.146939 2.514384 3.083462 1.124699 12 H 3.538959 2.124788 3.057245 2.457091 1.121824 13 C 4.607202 2.502930 2.724455 2.761090 1.506134 14 H 4.816526 2.886502 3.274316 2.695659 2.157186 15 H 4.786455 2.666073 2.415876 2.932199 2.179501 16 C 5.836135 3.791367 4.000689 4.188904 2.462009 17 H 6.722399 4.645524 4.802107 4.855162 3.422906 18 H 5.911483 4.068435 4.529139 4.465169 2.601445 19 C 6.259364 4.261795 4.182806 4.937567 3.067159 20 H 5.497997 3.635193 3.458304 4.490472 2.643944 21 H 6.874415 4.811759 4.513423 5.406919 3.813924 22 C 7.287648 5.439493 5.480681 6.171352 4.122902 23 H 8.147147 6.215639 6.281423 6.821300 4.848112 24 H 6.990196 5.316558 5.562862 6.059583 3.927721 25 C 7.959728 6.243008 6.105604 7.112091 5.104003 26 H 7.997181 6.228246 5.893743 7.091131 5.255016 27 H 9.040865 7.305999 7.195877 8.138083 6.103553 28 C 7.678524 6.280252 6.191491 7.275685 5.275553 29 H 8.478935 7.137271 6.924930 8.160747 6.240738 30 H 8.052595 6.756481 6.834461 7.724581 5.652879 31 C 6.163790 4.882818 4.803790 5.932314 4.047321 32 C 5.771849 4.591781 4.220954 5.676613 4.145884 33 C 5.727592 4.928064 4.998810 6.013032 4.310492 34 C 4.413092 3.429125 2.962318 4.517480 3.427441 35 H 6.594139 5.506571 5.000749 6.579828 5.166064 36 C 4.263956 3.860963 4.067404 4.924474 3.599195 37 H 6.499174 5.908107 5.954709 6.999255 5.365315 38 C 3.495448 2.983629 2.918542 4.083752 3.109215 39 H 4.464685 3.387316 2.603448 4.360890 3.634699 40 H 4.217377 4.182566 4.616198 5.136390 3.950650 11 12 13 14 15 11 H 0.000000 12 H 1.799306 0.000000 13 C 2.175782 2.135952 0.000000 14 H 3.086025 2.369256 1.121475 0.000000 15 H 2.689512 3.073457 1.121805 1.790522 0.000000 16 C 2.592966 2.814526 1.495471 2.141917 2.165442 17 H 3.695318 3.691416 2.158978 2.373117 2.615232 18 H 2.656869 2.519046 2.153098 2.583800 3.092778 19 C 2.666847 3.697779 2.451304 3.407411 2.617589 20 H 1.978861 3.452217 2.517174 3.621732 2.558698 21 H 3.543690 4.567849 2.911010 3.773527 2.678715 22 C 3.514267 4.498922 3.731089 4.589898 4.081325 23 H 4.417745 5.128551 4.191110 4.867173 4.554995 24 H 3.263615 4.060999 3.852652 4.649426 4.450276 25 C 4.285179 5.617575 4.876537 5.851292 5.006251 26 H 4.493269 5.953303 4.901118 5.910378 4.774613 27 H 5.324705 6.532719 5.778408 6.677656 5.940282 28 C 4.254968 5.735692 5.474838 6.513027 5.668549 29 H 5.209649 6.779479 6.404102 7.469232 6.464389 30 H 4.643693 5.908079 5.945381 6.908059 6.319429 31 C 2.956070 4.589799 4.530387 5.605197 4.716161 32 C 3.142095 4.935821 4.642738 5.752897 4.523065 33 C 3.198958 4.679741 5.196026 6.203047 5.490333 34 C 2.624392 4.309346 4.164734 5.192118 3.962186 35 H 4.199085 5.997158 5.569144 6.684120 5.314892 36 C 2.655492 3.909710 4.820882 5.714170 5.146400 37 H 4.262500 5.689753 6.271595 7.277565 6.544181 38 C 2.341341 3.731473 4.270989 5.173528 4.351172 39 H 3.096612 4.654913 4.131576 5.105963 3.653969 40 H 3.162003 3.974127 5.304477 6.068254 5.783242 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121922 1.789690 0.000000 19 C 1.504002 2.168016 2.169930 0.000000 20 H 2.167955 3.073210 2.720818 1.124663 0.000000 21 H 2.152031 2.363270 3.060830 1.121767 1.806137 22 C 2.472693 2.946549 2.556111 1.490670 2.141904 23 H 2.752682 2.795978 2.813273 2.143378 3.077638 24 H 2.664466 3.312022 2.276632 2.139136 2.527431 25 C 3.816686 4.309352 3.998065 2.483934 2.676704 26 H 4.022244 4.448835 4.482760 2.542875 2.626797 27 H 4.566729 4.870051 4.661955 3.360772 3.744705 28 C 4.644851 5.379054 4.642858 3.394596 3.115371 29 H 5.607441 6.278384 5.703608 4.246630 3.940861 30 H 5.012833 5.736321 4.759398 3.982185 3.825763 31 C 4.078175 5.025294 4.126964 2.986634 2.258361 32 C 4.554924 5.494470 4.877947 3.419569 2.425818 33 C 4.980640 6.027995 4.836796 4.168447 3.334341 34 C 4.569363 5.566327 4.955322 3.807914 2.684705 35 H 5.450691 6.309804 5.844767 4.186738 3.286323 36 C 5.035837 6.153227 4.889462 4.585717 3.632458 37 H 6.012593 7.037008 5.830490 5.131421 4.330383 38 C 4.802907 5.888844 4.932882 4.372258 3.302510 39 H 4.724259 5.609495 5.312215 4.005139 2.954669 40 H 5.542325 6.656753 5.210006 5.305229 4.452657 21 22 23 24 25 21 H 0.000000 22 C 2.146850 0.000000 23 H 2.461904 1.121602 0.000000 24 H 3.077378 1.122366 1.806605 0.000000 25 C 2.775898 1.503217 2.153713 2.153989 0.000000 26 H 2.417793 2.161504 2.727416 3.045545 1.122226 27 H 3.522026 2.136682 2.266795 2.708747 1.122473 28 C 3.921601 2.568706 3.439871 2.625984 1.525106 29 H 4.558752 3.467119 4.210750 3.688533 2.106986 30 H 4.663756 2.896251 3.628919 2.569770 2.178128 31 C 3.684259 2.803537 3.904014 2.711972 2.401965 32 C 3.832069 3.729378 4.809214 3.899791 3.243834 33 C 4.976263 4.029562 5.119561 3.623771 3.749733 34 C 4.232558 4.553129 5.619266 4.643161 4.463599 35 H 4.390637 4.399209 5.411625 4.698322 3.590397 36 C 5.434406 4.855160 5.942865 4.392340 4.932924 37 H 5.888166 4.825040 5.874932 4.405602 4.307028 38 C 5.039618 5.031722 6.110614 4.820700 5.161927 39 H 4.181212 4.988400 5.970683 5.259395 4.935376 40 H 6.243583 5.488013 6.523011 4.844601 5.693109 26 27 28 29 30 26 H 0.000000 27 H 1.804277 0.000000 28 C 2.155568 2.146190 0.000000 29 H 2.363547 2.403343 1.124755 0.000000 30 H 3.089745 2.439281 1.123900 1.816846 0.000000 31 C 2.727792 3.388027 1.550976 2.348431 2.202141 32 C 3.058907 4.281376 2.613514 2.974408 3.491461 33 C 4.148640 4.632322 2.593506 3.228148 2.800302 34 C 4.238726 5.564963 4.001959 4.478948 4.766329 35 H 3.198740 4.497906 2.901863 2.840174 3.865313 36 C 5.228641 5.919422 4.033167 4.730467 4.256610 37 H 4.718583 5.042585 2.911247 3.254297 2.955696 38 C 5.190666 6.247128 4.531871 5.165981 5.031103 39 H 4.496637 6.031659 4.721599 5.117887 5.594458 40 H 6.118640 6.615771 4.757274 5.503633 4.761027 31 32 33 34 35 31 C 0.000000 32 C 1.427635 0.000000 33 C 1.437317 2.028245 0.000000 34 C 2.569366 1.513035 2.666106 0.000000 35 H 2.197168 1.077685 2.724083 2.196813 0.000000 36 C 2.608044 2.671705 1.578042 2.334844 3.500150 37 H 2.213747 2.675177 1.076144 3.424452 3.022863 38 C 2.986131 2.454086 2.490567 1.368808 3.259320 39 H 3.414190 2.226638 3.717994 1.073545 2.638955 40 H 3.459201 3.723136 2.288110 3.352666 4.536452 36 37 38 39 40 36 C 0.000000 37 H 2.246008 0.000000 38 C 1.371770 3.247707 0.000000 39 H 3.347036 4.457210 2.171617 0.000000 40 H 1.071735 2.723135 2.186891 4.313421 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7100566 0.4695416 0.3182106 Leave Link 202 at Thu May 7 17:51:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 17:51:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 554.327965747 ECS= 6.482396516 EG= 0.725698755 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 561.536061018 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 648.9759125270 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 Thu May 7 17:51:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 17:51:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 17:51:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ fc1_conic_gdv_3.chk B after Tr= -0.081018 0.065575 0.075438 Rot= 0.999967 0.005256 -0.000033 0.006177 Ang= 0.93 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 17:51:45 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.787167156084593 DIIS: error= 4.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.787167156084593 IErMin= 1 ErrMin= 4.64D-02 ErrMax= 4.64D-02 EMaxC= 1.00D-01 BMatC= 9.27D-02 BMatP= 9.27D-02 IDIUse=3 WtCom= 5.36D-01 WtEn= 4.64D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.37D-03 MaxDP=1.38D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.330676378361659 Delta-E= -0.456490777723 Rises=F Damp=F DIIS: error= 2.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.330676378361659 IErMin= 2 ErrMin= 2.13D-02 ErrMax= 2.13D-02 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 9.27D-02 IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 Coeff-Com: -0.635D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.500D+00 0.150D+01 RMSDP=6.16D-03 MaxDP=1.06D-01 DE=-4.56D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= 0.184182076425032 Delta-E= -0.146494301937 Rises=F Damp=F DIIS: error= 8.54D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.184182076425032 IErMin= 3 ErrMin= 8.54D-03 ErrMax= 8.54D-03 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 2.15D-02 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.54D-02 Coeff-Com: 0.277D+00-0.101D+01 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.254D+00-0.923D+00 0.167D+01 RMSDP=2.89D-03 MaxDP=5.01D-02 DE=-1.46D-01 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.164280483054540 Delta-E= -0.019901593370 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.164280483054540 IErMin= 4 ErrMin= 1.65D-03 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 2.30D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 Coeff-Com: -0.854D-01 0.338D+00-0.761D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.840D-01 0.333D+00-0.749D+00 0.150D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.49D-04 MaxDP=1.16D-02 DE=-1.99D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.163026562271057 Delta-E= -0.001253920783 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.163026562271057 IErMin= 5 ErrMin= 4.57D-04 ErrMax= 4.57D-04 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 Coeff-Com: -0.910D-02 0.267D-01 0.640D-02-0.440D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.906D-02 0.266D-01 0.638D-02-0.438D+00 0.141D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=6.21D-03 DE=-1.25D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.162706958352601 Delta-E= -0.000319603918 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.162706958352601 IErMin= 6 ErrMin= 2.71D-04 ErrMax= 2.71D-04 EMaxC= 1.00D-01 BMatC= 8.03D-06 BMatP= 2.21D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: 0.131D-01-0.504D-01 0.892D-01 0.354D-01-0.915D+00 0.183D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.130D-01-0.503D-01 0.889D-01 0.353D-01-0.913D+00 0.183D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=4.67D-03 DE=-3.20D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.162525188738414 Delta-E= -0.000181769614 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.162525188738414 IErMin= 7 ErrMin= 1.90D-04 ErrMax= 1.90D-04 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 8.03D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.101D-02-0.347D-02 0.352D-03 0.439D-01-0.110D+00-0.374D+00 Coeff-Com: 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.101D-02-0.346D-02 0.352D-03 0.438D-01-0.109D+00-0.374D+00 Coeff: 0.144D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=3.44D-03 DE=-1.82D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.162440335928977 Delta-E= -0.000084852809 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.162440335928977 IErMin= 8 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 3.67D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.629D-03-0.242D-02 0.409D-02-0.277D-02 0.288D-01-0.154D+00 Coeff-Com: -0.346D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.628D-03-0.241D-02 0.408D-02-0.277D-02 0.288D-01-0.154D+00 Coeff: -0.345D+00 0.147D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=2.95D-03 DE=-8.49D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.162387677067841 Delta-E= -0.000052658861 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.162387677067841 IErMin= 9 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.08D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.810D-03-0.314D-02 0.640D-02-0.734D-02-0.133D-01 0.106D+00 Coeff-Com: -0.359D+00-0.258D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.809D-03-0.314D-02 0.639D-02-0.734D-02-0.133D-01 0.106D+00 Coeff: -0.359D+00-0.258D+00 0.153D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=2.76D-03 DE=-5.27D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.162353051328410 Delta-E= -0.000034625739 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.162353051328410 IErMin=10 ErrMin= 7.42D-05 ErrMax= 7.42D-05 EMaxC= 1.00D-01 BMatC= 7.68D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-03-0.314D-02 0.723D-02-0.124D-01-0.144D-01 0.127D+00 Coeff-Com: -0.136D+00-0.309D+00-0.178D+00 0.152D+01 Coeff: 0.786D-03-0.314D-02 0.723D-02-0.124D-01-0.144D-01 0.127D+00 Coeff: -0.136D+00-0.309D+00-0.178D+00 0.152D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=2.56D-03 DE=-3.46D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.162332968598207 Delta-E= -0.000020082730 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.162332968598207 IErMin=11 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 3.95D-07 BMatP= 7.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-03-0.392D-02 0.810D-02-0.566D-02-0.340D-01 0.115D+00 Coeff-Com: -0.816D-01-0.436D-02-0.258D+00-0.106D+00 0.137D+01 Coeff: 0.956D-03-0.392D-02 0.810D-02-0.566D-02-0.340D-01 0.115D+00 Coeff: -0.816D-01-0.436D-02-0.258D+00-0.106D+00 0.137D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.66D-03 DE=-2.01D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.162325798440293 Delta-E= -0.000007170158 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.162325798440293 IErMin=12 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 3.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-03-0.163D-02 0.323D-02-0.390D-02-0.687D-02 0.357D-01 Coeff-Com: -0.397D-01 0.118D-01 0.455D-01-0.276D+00-0.303D-01 0.126D+01 Coeff: 0.444D-03-0.163D-02 0.323D-02-0.390D-02-0.687D-02 0.357D-01 Coeff: -0.397D-01 0.118D-01 0.455D-01-0.276D+00-0.303D-01 0.126D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=9.15D-04 DE=-7.17D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.162324072707634 Delta-E= -0.000001725733 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.162324072707634 IErMin=13 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.675D-03 0.756D-03 0.163D-02-0.792D-02 0.848D-02 Coeff-Com: -0.406D-02 0.160D-01-0.711D-02 0.308D-01-0.205D+00-0.346D-01 Coeff-Com: 0.120D+01 Coeff: 0.204D-03-0.675D-03 0.756D-03 0.163D-02-0.792D-02 0.848D-02 Coeff: -0.406D-02 0.160D-01-0.711D-02 0.308D-01-0.205D+00-0.346D-01 Coeff: 0.120D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=3.13D-04 DE=-1.73D-06 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.162323835993334 Delta-E= -0.000000236714 Rises=F Damp=F DIIS: error= 5.77D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.162323835993334 IErMin=14 ErrMin= 5.77D-06 ErrMax= 5.77D-06 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 3.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-05-0.972D-05 0.672D-04-0.140D-03-0.656D-03-0.572D-03 Coeff-Com: -0.229D-02 0.511D-02 0.995D-02-0.915D-02 0.291D-01-0.849D-01 Coeff-Com: -0.189D+00 0.124D+01 Coeff: -0.162D-05-0.972D-05 0.672D-04-0.140D-03-0.656D-03-0.572D-03 Coeff: -0.229D-02 0.511D-02 0.995D-02-0.915D-02 0.291D-01-0.849D-01 Coeff: -0.189D+00 0.124D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=4.90D-05 DE=-2.37D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.162323816145772 Delta-E= -0.000000019848 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.162323816145772 IErMin=15 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-05-0.317D-04 0.106D-03-0.407D-03 0.117D-02-0.113D-02 Coeff-Com: 0.101D-02-0.101D-02-0.164D-03 0.385D-02-0.799D-02 0.187D-01 Coeff-Com: 0.234D-01-0.382D+00 0.134D+01 Coeff: 0.645D-05-0.317D-04 0.106D-03-0.407D-03 0.117D-02-0.113D-02 Coeff: 0.101D-02-0.101D-02-0.164D-03 0.385D-02-0.799D-02 0.187D-01 Coeff: 0.234D-01-0.382D+00 0.134D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.88D-05 DE=-1.98D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.162323813506418 Delta-E= -0.000000002639 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.162323813506418 IErMin=16 ErrMin= 7.83D-07 ErrMax= 7.83D-07 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-05-0.781D-05 0.163D-04-0.106D-04-0.754D-04-0.122D-04 Coeff-Com: -0.469D-03 0.347D-03 0.807D-03-0.171D-02 0.247D-02-0.810D-02 Coeff-Com: -0.101D-01 0.144D+00-0.740D+00 0.161D+01 Coeff: 0.166D-05-0.781D-05 0.163D-04-0.106D-04-0.754D-04-0.122D-04 Coeff: -0.469D-03 0.347D-03 0.807D-03-0.171D-02 0.247D-02-0.810D-02 Coeff: -0.101D-01 0.144D+00-0.740D+00 0.161D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=6.51D-06 DE=-2.64D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.162323813020180 Delta-E= -0.000000000486 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.162323813020180 IErMin=17 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-05-0.143D-04 0.392D-04-0.137D-03 0.328D-03-0.257D-03 Coeff-Com: 0.245D-03-0.245D-03-0.197D-03 0.477D-03-0.730D-03 0.215D-02 Coeff-Com: 0.299D-02-0.371D-01 0.213D+00-0.696D+00 0.152D+01 Coeff: 0.349D-05-0.143D-04 0.392D-04-0.137D-03 0.328D-03-0.257D-03 Coeff: 0.245D-03-0.245D-03-0.197D-03 0.477D-03-0.730D-03 0.215D-02 Coeff: 0.299D-02-0.371D-01 0.213D+00-0.696D+00 0.152D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=2.32D-06 DE=-4.86D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.162323812969703 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.162323812969703 IErMin=18 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 3.97D-13 BMatP= 4.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-05 0.554D-05-0.154D-04 0.553D-04-0.139D-03 0.112D-03 Coeff-Com: -0.830D-04 0.711D-04 0.327D-04-0.148D-03 0.211D-03-0.528D-03 Coeff-Com: -0.676D-03 0.958D-02-0.524D-01 0.193D+00-0.642D+00 0.149D+01 Coeff: -0.133D-05 0.554D-05-0.154D-04 0.553D-04-0.139D-03 0.112D-03 Coeff: -0.830D-04 0.711D-04 0.327D-04-0.148D-03 0.211D-03-0.528D-03 Coeff: -0.676D-03 0.958D-02-0.524D-01 0.193D+00-0.642D+00 0.149D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=8.08D-07 DE=-5.05D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.162323812965497 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.27D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.162323812965497 IErMin=19 ErrMin= 2.27D-08 ErrMax= 2.27D-08 EMaxC= 1.00D-01 BMatC= 4.56D-14 BMatP= 3.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-06-0.190D-05 0.566D-05-0.208D-04 0.528D-04-0.456D-04 Coeff-Com: 0.984D-05 0.144D-04 0.361D-05 0.632D-05-0.268D-04 0.595D-04 Coeff-Com: 0.118D-04-0.475D-03 0.334D-02-0.154D-01 0.787D-01-0.445D+00 Coeff-Com: 0.138D+01 Coeff: 0.430D-06-0.190D-05 0.566D-05-0.208D-04 0.528D-04-0.456D-04 Coeff: 0.984D-05 0.144D-04 0.361D-05 0.632D-05-0.268D-04 0.595D-04 Coeff: 0.118D-04-0.475D-03 0.334D-02-0.154D-01 0.787D-01-0.445D+00 Coeff: 0.138D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.31D-07 DE=-4.21D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.162323812964473 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.52D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.162323812964473 IErMin=20 ErrMin= 6.52D-09 ErrMax= 6.52D-09 EMaxC= 1.00D-01 BMatC= 5.45D-15 BMatP= 4.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.67D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.86D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.15D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.03D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.54D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.248D-05 0.504D-05-0.477D-05-0.506D-05 0.374D-05-0.568D-05 Coeff-Com: 0.264D-04 0.551D-04-0.600D-03 0.303D-02-0.952D-02 0.273D-01 Coeff-Com: -0.135D-01-0.361D+00 0.135D+01 Coeff: -0.248D-05 0.504D-05-0.477D-05-0.506D-05 0.374D-05-0.568D-05 Coeff: 0.264D-04 0.551D-04-0.600D-03 0.303D-02-0.952D-02 0.273D-01 Coeff: -0.135D-01-0.361D+00 0.135D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=7.25D-08 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=5.23D-09 MaxDP=7.25D-08 DE=-1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.162323812964 A.U. after 21 cycles Convg = 0.5233D-08 -V/T = 1.0011 KE=-1.435540469866D+02 PE=-1.095086849191D+03 EE= 5.898273074635D+02 Leave Link 502 at Thu May 7 17:51:45 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 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0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.849961 0.000000 0.000000 0.000000 38 C 0.000000 3.977844 0.000000 0.000000 39 H 0.000000 0.000000 0.854907 0.000000 40 H 0.000000 0.000000 0.000000 0.852362 Mulliken atomic charges: 1 1 C -0.125519 2 H 0.082978 3 H 0.084682 4 C -0.149381 5 H 0.083734 6 H 0.079021 7 C -0.153481 8 H 0.080151 9 H 0.070974 10 C -0.167321 11 H 0.106360 12 H 0.069457 13 C -0.151674 14 H 0.069483 15 H 0.079635 16 C -0.153137 17 H 0.072530 18 H 0.079278 19 C -0.170823 20 H 0.107161 21 H 0.073749 22 C -0.151385 23 H 0.076207 24 H 0.083336 25 C -0.159388 26 H 0.083639 27 H 0.071185 28 C -0.145957 29 H 0.104934 30 H 0.095684 31 C -0.004463 32 C -0.089999 33 C -0.076559 34 C -0.284089 35 H 0.145090 36 C -0.281021 37 H 0.150039 38 C 0.022156 39 H 0.145093 40 H 0.147638 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042141 2 H 0.000000 3 H 0.000000 4 C 0.013374 5 H 0.000000 6 H 0.000000 7 C -0.002356 8 H 0.000000 9 H 0.000000 10 C 0.008497 11 H 0.000000 12 H 0.000000 13 C -0.002557 14 H 0.000000 15 H 0.000000 16 C -0.001328 17 H 0.000000 18 H 0.000000 19 C 0.010088 20 H 0.000000 21 H 0.000000 22 C 0.008158 23 H 0.000000 24 H 0.000000 25 C -0.004564 26 H 0.000000 27 H 0.000000 28 C 0.054661 29 H 0.000000 30 H 0.000000 31 C -0.004463 32 C 0.055091 33 C 0.073480 34 C -0.138995 35 H 0.000000 36 C -0.133382 37 H 0.000000 38 C 0.022156 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2284 Y= 1.5576 Z= 1.2149 Tot= 1.9885 N-N= 6.489759125270D+02 E-N=-1.095086849199D+03 KE=-1.435540469866D+02 Leave Link 601 at Thu May 7 17:51:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.98535011D-02 6.12807901D-01 4.77966872D-01 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 17:51:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 17:51:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.3093129483 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 17:51:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.865D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 17:51:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 17:51:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ fc1_conic_gdv_3.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 17:51:46 2009, MaxMem= 157286400 cpu: 0.3 (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 Thu May 7 17:51:49 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.133503 CU -0.081607 UV -0.153847 TOTAL -230.276903 WARNING! : large rotation I J = 24 21 Step scaled by 0.5416341488737636 ITN= 1 MaxIt= 64 E= -229.9079453078 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.1271548854 DE=-2.19D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.3500914575 DE=-2.23D-01 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4238663221 DE=-7.38D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4716466968 DE=-4.78D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4951975505 DE=-2.36D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5151486616 DE=-2.00D-02 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5235051064 DE=-8.36D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5296513595 DE=-6.15D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5364431024 DE=-6.79D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5411407149 DE=-4.70D-03 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5429131533 DE=-1.77D-03 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5440404242 DE=-1.13D-03 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5445569458 DE=-5.17D-04 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5447610163 DE=-2.04D-04 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5448058672 DE=-4.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5447995318 DE= 6.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5447993469 DE= 1.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5447966614 DE= 2.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5447952523 DE= 1.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5447943980 DE= 8.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5447939227 DE= 4.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5447936417 DE= 2.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5447934796 DE= 1.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5447933840 DE= 9.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5447933284 DE= 5.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -230.5447932959 DE= 3.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -230.5447932773 DE= 1.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -230.5447932667 DE= 1.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -230.5447932608 DE= 5.89D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5536388993 ( 2) 0.8198083 ( 5)-0.2574481 ( 8)-0.2559524 ( 3) 0.1812694 ( 79)-0.1492760 ( 24)-0.1486490 ( 51)-0.1481223 ( 35)-0.1240445 ( 61)-0.1110135 ( 90)-0.0933807 ( 28) 0.0888635 ( 38) 0.0624783 ( 16) 0.0608651 ( 7) 0.0597299 ( 107) 0.0567333 ( 63)-0.0548486 ( 59) 0.0527227 ( 46)-0.0524157 ( 29)-0.0461918 ( 36) 0.0410013 ( 14)-0.0401635 ( 42)-0.0396686 ( 47) 0.0378147 ( 112) 0.0356015 ( 150)-0.0349000 ( 53)-0.0331311 ( 37)-0.0320380 ( 43)-0.0313303 ( 55) 0.0308780 ( 125) 0.0305551 ( 126)-0.0291148 ( 4)-0.0273044 ( 105) 0.0271332 ( 134)-0.0256272 ( 58) 0.0236759 ( 174) 0.0224548 ( 120)-0.0219967 ( 170)-0.0207920 ( 128)-0.0207475 ( 44)-0.0205295 ( 62)-0.0202530 ( 64)-0.0189539 ( 52)-0.0189226 ( 132) 0.0184067 ( 110)-0.0182773 ( 153) 0.0179243 ( 48)-0.0177276 ( 26)-0.0172200 ( 129) 0.0170634 ( 23) 0.0168061 ( ( 2) EIGENVALUE -230.5447932576 ( 3) 0.7859387 ( 26)-0.2593718 ( 29)-0.2275757 ( 7) 0.2208016 ( 14)-0.2126432 ( 12) 0.2105589 ( 2)-0.1808790 ( 55) 0.1265755 ( 5) 0.0836202 ( 110)-0.0797906 ( 44)-0.0763218 ( 60) 0.0708316 ( 57)-0.0682334 ( 13) 0.0657938 ( 34)-0.0593729 ( 66)-0.0571089 ( 21) 0.0521080 ( 75) 0.0474249 ( 40)-0.0467988 ( 88)-0.0431541 ( 119) 0.0427754 ( 124) 0.0373930 ( 24) 0.0360834 ( 50) 0.0348901 ( 79) 0.0337611 ( 157)-0.0335249 ( 61) 0.0328944 ( 130)-0.0312784 ( 146) 0.0312478 ( 98)-0.0303317 ( 103) 0.0290721 ( 74)-0.0287431 ( 22)-0.0278363 ( 85) 0.0275445 ( 158) 0.0250715 ( 97) 0.0243795 ( 108) 0.0240861 ( 122)-0.0224698 ( 72)-0.0223677 ( 92)-0.0220208 ( 141) 0.0219319 ( 90) 0.0211059 ( 100)-0.0208639 ( 28)-0.0208059 ( 67)-0.0193848 ( 30)-0.0184912 ( 10) 0.0180442 ( 143) 0.0177319 ( 117) 0.0176830 ( 27)-0.0176639 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.172153D+01 2 -0.121621D-01 0.192945D+01 3 -0.396995D+00 0.280705D-01 0.317849D+00 4 -0.305361D-01 -0.104752D-01 -0.371204D+00 0.166382D+01 5 0.997141D-01 0.161781D-01 -0.123113D+00 0.388466D+00 0.292729D+00 6 0.408281D-01 -0.602042D-03 0.313949D-01 -0.227216D-01 -0.115445D-02 6 6 0.746311D-01 Density Matrix for State 1 1 2 3 4 5 1 0.178430D+01 2 0.121621D-01 0.191500D+01 3 0.396995D+00 -0.280704D-01 0.995139D+00 4 0.305357D-01 0.104748D-01 0.371204D+00 0.987489D+00 5 -0.997141D-01 -0.161783D-01 0.123114D+00 -0.388466D+00 0.231007D+00 6 -0.408281D-01 0.602016D-03 -0.313949D-01 0.227215D-01 0.115457D-02 6 6 0.870573D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.175291D+01 2 0.172552D-07 0.192223D+01 3 0.118473D-06 0.437949D-07 0.656494D+00 4 -0.245946D-06 -0.177504D-06 -0.112078D-06 0.132565D+01 5 0.142153D-07 -0.103334D-06 0.975204D-07 0.319964D-07 0.261868D+00 6 0.758585D-08 -0.130831D-07 -0.675000D-08 -0.479934D-07 0.587771D-07 6 6 0.808442D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 17:55:20 2009, MaxMem= 157286400 cpu: 210.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 17:55:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 17:55:20 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0088456 Derivative Coupling 0.0001534929 -0.0004477371 0.0004399171 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007521490 -0.0015199533 0.0003313771 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0204703048 -0.0395231346 0.0347261654 0.0147227495 0.0652489098 0.0014687345 -0.0249101840 -0.0080316852 -0.0331589770 -0.0157697619 -0.0146748269 -0.0369329545 -0.0035095142 -0.0007152685 0.0015003952 0.0092361879 0.0318616257 -0.0010651505 -0.0038227224 -0.0070433357 0.0074636291 -0.0011740335 -0.0232454956 0.0276348533 0.0083094921 -0.0017970167 -0.0032014112 -0.0044581602 -0.0001120819 0.0007934214 Unscaled Gradient Difference 0.0003580636 0.0003013267 -0.0003430262 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0023168787 -0.0026423864 -0.0041383312 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1026967440 0.0139212536 -0.0497966101 -0.0502760968 0.0356727672 -0.0239475409 -0.0128855551 -0.0125837246 0.1095902794 0.0090919231 -0.0153108711 0.0116933141 -0.0227824694 0.0184734794 -0.0155064146 -0.0060200135 -0.0315447656 -0.0204205572 -0.0164322598 -0.0111963124 0.0142832504 -0.0211428118 0.0136570453 -0.0119197997 0.0032232460 -0.0030282412 -0.0044225952 0.0118523509 -0.0057195709 -0.0050719688 Gradient of iOther State -0.0055638465 -0.0016978545 -0.0015650269 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0194339091 0.0208842829 0.0134634841 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0438254025 -0.0419038488 0.0037851284 0.0381708544 0.0428645039 0.0078874204 0.0351013073 0.0312870817 0.0163536675 -0.0293256629 -0.0199185345 -0.0433814507 -0.0054737657 -0.0032957145 -0.0011830588 -0.0283287537 -0.0368015862 -0.0301139417 -0.0059486974 -0.0067710672 0.0008404361 0.0149176793 0.0132542215 0.0332398697 0.0085067846 -0.0000007407 -0.0001723724 0.0023355940 0.0020992563 0.0008458442 Gradient of iVec State. -0.0052057829 -0.0013965278 -0.0019080531 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0217507878 0.0182418965 0.0093251530 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0588713415 -0.0279825952 -0.0460114817 -0.0121052424 0.0785372711 -0.0160601206 0.0222157522 0.0187033572 0.1259439469 -0.0202337398 -0.0352294057 -0.0316881366 -0.0282562350 0.0151777649 -0.0166894734 -0.0343487672 -0.0683463518 -0.0505344989 -0.0223809573 -0.0179673796 0.0151236866 -0.0062251325 0.0269112668 0.0213200700 0.0117300306 -0.0030289819 -0.0045949675 0.0141879450 -0.0036203145 -0.0042261246 The angle between DerCp and UGrDif has cos=-0.162 and it is: 1.734 rad or : 99.34 degrees. The length**2 of DerCp is:0.0139 and GrDif is:0.0346 But the length of DerCp is:0.1180 and GrDif is:0.1859 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1180) and UGrDif(L=0.1859) is 99.34 degs Angle of Force (L=0.2136) and UGrDif(L=0.1859) is 39.01 degs Angle of Force (L=0.2136) and DerCp (L=0.1180) is 88.36 degs Projected Gradient of iVec State. -0.0055801259 -0.0015455161 -0.0017183634 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0193979448 0.0211158662 0.0130456919 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0417157373 -0.0294442070 -0.0100889813 0.0300165079 0.0268647047 0.0055989425 0.0412667085 0.0326182510 0.0344352871 -0.0240786606 -0.0168878970 -0.0318408605 -0.0062386980 -0.0016505765 -0.0028229961 -0.0314560145 -0.0484292506 -0.0313983609 -0.0061287380 -0.0056162576 -0.0001948317 0.0136083262 0.0210084625 0.0243576912 0.0063663806 0.0002805212 0.0004044489 0.0045421062 0.0016858994 0.0002223322 Projected Ivec Gradient: RMS= 0.01188 MAX= 0.04843 Leave Link 1003 at Thu May 7 17:56:26 2009, MaxMem= 157286400 cpu: 64.2 (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 0.491188 0.000008 -0.000466 0.003830 0.003668 -0.032491 2 H 0.000008 0.520103 0.389360 -0.039579 -0.042547 0.002551 3 C -0.000466 0.389360 5.113441 0.391384 0.351777 -0.045882 4 C 0.003830 -0.039579 0.391384 5.313725 -0.157108 0.425653 5 C 0.003668 -0.042547 0.351777 -0.157108 5.394720 -0.035996 6 C -0.032491 0.002551 -0.045882 0.425653 -0.035996 5.117826 7 H -0.000123 -0.002261 -0.035925 0.374983 0.010232 -0.040594 8 C -0.032701 0.002570 -0.051913 -0.029768 0.433237 -0.074054 9 H -0.000125 -0.001931 -0.032443 0.002324 0.380315 0.001925 10 C 0.379666 -0.000360 0.001540 -0.059001 -0.061482 0.532423 11 H -0.000953 -0.000023 0.001413 -0.033051 0.000411 0.391274 12 H -0.000890 -0.000027 0.001506 0.000180 -0.030198 0.002892 7 8 9 10 11 12 1 H -0.000123 -0.032701 -0.000125 0.379666 -0.000953 -0.000890 2 H -0.002261 0.002570 -0.001931 -0.000360 -0.000023 -0.000027 3 C -0.035925 -0.051913 -0.032443 0.001540 0.001413 0.001506 4 C 0.374983 -0.029768 0.002324 -0.059001 -0.033051 0.000180 5 C 0.010232 0.433237 0.380315 -0.061482 0.000411 -0.030198 6 C -0.040594 -0.074054 0.001925 0.532423 0.391274 0.002892 7 H 0.495560 0.001669 -0.001220 0.002703 -0.000651 0.000000 8 C 0.001669 5.134038 -0.037114 0.510636 0.003014 0.391171 9 H -0.001220 -0.037114 0.483301 0.002531 -0.000010 0.000064 10 C 0.002703 0.510636 0.002531 4.882192 -0.029378 -0.029343 11 H -0.000651 0.003014 -0.000010 -0.029378 0.471756 -0.000111 12 H 0.000000 0.391171 0.000064 -0.029343 -0.000111 0.467773 Mulliken atomic charges: 1 1 H 0.189388 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.172136 29 H 0.000000 30 H 0.000000 31 C -0.083791 32 C -0.193572 33 C -0.247029 34 C -0.245525 35 H 0.195628 36 C -0.250785 37 H 0.202384 38 C -0.132127 39 H 0.196309 40 H 0.196985 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.088345 32 C 0.002056 33 C -0.044645 34 C -0.049216 35 H 0.000000 36 C -0.053800 37 H 0.000000 38 C 0.057261 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 10522.1555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0560 Y= 0.5761 Z= 0.9209 Tot= 1.0877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7996 YY= -26.1746 ZZ= -28.4060 XY= 3.7924 XZ= 5.4005 YZ= 9.2284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3396 YY= 4.2854 ZZ= 2.0541 XY= 3.7924 XZ= 5.4005 YZ= 9.2284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -431.8127 YYY= -592.5676 ZZZ= -275.7456 XYY= -87.1438 XXY= -221.4917 XXZ= -80.7112 XZZ= -104.4020 YZZ= -172.4883 YYZ= -15.6014 XYZ= 52.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3515.0303 YYYY= -8381.0847 ZZZZ= -1895.1981 XXXY= -2760.7060 XXXZ= -1175.2472 YYYX= -2241.4116 YYYZ= -1243.3090 ZZZX= -1106.4001 ZZZY= -1752.3423 XXYY= -1922.3248 XXZZ= -763.4383 YYZZ= -1398.1834 XXYZ= -436.1383 YYXZ= 52.5854 ZZXY= -628.7262 N-N= 2.013093129483D+02 E-N=-9.394943379344D+02 KE= 2.303007013156D+02 Leave Link 601 at Thu May 7 17:56:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.125943947 RMS 0.019494897 Leave Link 716 at Thu May 7 17:56:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 17:56:29 2009, MaxMem= 157286400 cpu: 0.8 (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= 85.651959761 ECS= 2.151828387 EG= 0.225357046 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.029145195 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 119.3135670294 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 Thu May 7 17:56:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 17:56:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 17:56:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ fc1_conic_gdv_3.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 17:56:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.778580490078412 DIIS: error= 4.59D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.778580490078412 IErMin= 1 ErrMin= 4.59D-02 ErrMax= 4.59D-02 EMaxC= 1.00D-01 BMatC= 7.48D-02 BMatP= 7.48D-02 IDIUse=3 WtCom= 5.41D-01 WtEn= 4.59D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.29D-02 MaxDP=1.36D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.389089764685878 Delta-E= -0.389490725393 Rises=F Damp=F DIIS: error= 2.10D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.389089764685878 IErMin= 2 ErrMin= 2.10D-02 ErrMax= 2.10D-02 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 7.48D-02 IDIUse=3 WtCom= 7.90D-01 WtEn= 2.10D-01 Coeff-Com: -0.668D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.528D+00 0.153D+01 RMSDP=1.74D-02 MaxDP=1.11D-01 DE=-3.89D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= 0.256778109756837 Delta-E= -0.132311654929 Rises=F Damp=F DIIS: error= 8.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.256778109756837 IErMin= 3 ErrMin= 8.19D-03 ErrMax= 8.19D-03 EMaxC= 1.00D-01 BMatC= 2.04D-03 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.19D-02 Coeff-Com: 0.277D+00-0.998D+00 0.172D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.255D+00-0.916D+00 0.166D+01 RMSDP=8.07D-03 MaxDP=5.17D-02 DE=-1.32D-01 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.239004325427402 Delta-E= -0.017773784329 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.239004325427402 IErMin= 4 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 2.04D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: -0.773D-01 0.302D+00-0.690D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.761D-01 0.298D+00-0.680D+00 0.146D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.98D-03 MaxDP=1.06D-02 DE=-1.78D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.237948500703169 Delta-E= -0.001055824724 Rises=F Damp=F DIIS: error= 4.55D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.237948500703169 IErMin= 5 ErrMin= 4.55D-04 ErrMax= 4.55D-04 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 9.40D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 Coeff-Com: -0.477D-02 0.742D-02 0.598D-01-0.623D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.474D-02 0.739D-02 0.595D-01-0.620D+00 0.156D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=6.46D-03 DE=-1.06D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.237623602463003 Delta-E= -0.000324898240 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.237623602463003 IErMin= 6 ErrMin= 2.48D-04 ErrMax= 2.48D-04 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: 0.120D-01-0.416D-01 0.399D-01 0.331D+00-0.149D+01 0.215D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.120D-01-0.415D-01 0.398D-01 0.330D+00-0.149D+01 0.215D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=5.48D-03 DE=-3.25D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.237433001824883 Delta-E= -0.000190600638 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.237433001824883 IErMin= 7 ErrMin= 1.89D-04 ErrMax= 1.89D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 6.97D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.526D-02 0.186D-01-0.183D-01-0.195D+00 0.991D+00-0.201D+01 Coeff-Com: 0.222D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.525D-02 0.186D-01-0.182D-01-0.195D+00 0.989D+00-0.200D+01 Coeff: 0.221D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.49D-04 MaxDP=4.93D-03 DE=-1.91D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.237332012280660 Delta-E= -0.000100989544 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.237332012280660 IErMin= 8 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.73D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.390D-02-0.142D-01 0.236D-01 0.419D-01-0.361D+00 0.109D+01 Coeff-Com: -0.222D+01 0.243D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.389D-02-0.142D-01 0.236D-01 0.418D-01-0.360D+00 0.109D+01 Coeff: -0.221D+01 0.243D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=8.41D-04 MaxDP=4.43D-03 DE=-1.01D-04 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.237274878588451 Delta-E= -0.000057133692 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.237274878588451 IErMin= 9 ErrMin= 6.61D-05 ErrMax= 6.61D-05 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.400D-02 0.543D-02-0.165D-01 0.442D-01-0.228D+00 Coeff-Com: 0.877D+00-0.197D+01 0.229D+01 Coeff: 0.142D-02-0.400D-02 0.543D-02-0.165D-01 0.442D-01-0.228D+00 Coeff: 0.877D+00-0.197D+01 0.229D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.78D-04 MaxDP=3.56D-03 DE=-5.71D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.237252567257499 Delta-E= -0.000022311331 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.237252567257499 IErMin=10 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 9.50D-08 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.375D-02 0.660D-02-0.615D-02-0.348D-03 0.202D-01 Coeff-Com: -0.385D-01 0.197D+00-0.691D+00 0.151D+01 Coeff: 0.103D-02-0.375D-02 0.660D-02-0.615D-02-0.348D-03 0.202D-01 Coeff: -0.385D-01 0.197D+00-0.691D+00 0.151D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=1.16D-03 DE=-2.23D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.237250147650784 Delta-E= -0.000002419607 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.237250147650784 IErMin=11 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 9.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.574D-03-0.163D-02 0.615D-02-0.183D-01 0.206D-01 Coeff-Com: -0.125D-02-0.768D-01 0.186D+00-0.549D+00 0.143D+01 Coeff: -0.123D-03 0.574D-03-0.163D-02 0.615D-02-0.183D-01 0.206D-01 Coeff: -0.125D-02-0.768D-01 0.186D+00-0.549D+00 0.143D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.04D-05 MaxDP=3.98D-04 DE=-2.42D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.237249942370227 Delta-E= -0.000000205281 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.237249942370227 IErMin=12 ErrMin= 3.44D-06 ErrMax= 3.44D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-04-0.349D-03 0.119D-02-0.513D-02 0.139D-01-0.150D-01 Coeff-Com: 0.360D-02 0.338D-01-0.729D-01 0.195D+00-0.682D+00 0.153D+01 Coeff: 0.625D-04-0.349D-03 0.119D-02-0.513D-02 0.139D-01-0.150D-01 Coeff: 0.360D-02 0.338D-01-0.729D-01 0.195D+00-0.682D+00 0.153D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=4.67D-05 DE=-2.05D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.237249932717845 Delta-E= -0.000000009652 Rises=F Damp=F DIIS: error= 9.46D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.237249932717845 IErMin=13 ErrMin= 9.46D-07 ErrMax= 9.46D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-04 0.194D-03-0.669D-03 0.324D-02-0.915D-02 0.107D-01 Coeff-Com: -0.495D-02-0.118D-01 0.274D-01-0.689D-01 0.250D+00-0.746D+00 Coeff-Com: 0.155D+01 Coeff: -0.383D-04 0.194D-03-0.669D-03 0.324D-02-0.915D-02 0.107D-01 Coeff: -0.495D-02-0.118D-01 0.274D-01-0.689D-01 0.250D+00-0.746D+00 Coeff: 0.155D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=1.13D-05 DE=-9.65D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.237249931722431 Delta-E= -0.000000000995 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.237249931722431 IErMin=14 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-04-0.119D-03 0.431D-03-0.221D-02 0.623D-02-0.761D-02 Coeff-Com: 0.424D-02 0.326D-02-0.833D-02 0.204D-01-0.822D-01 0.277D+00 Coeff-Com: -0.810D+00 0.160D+01 Coeff: 0.240D-04-0.119D-03 0.431D-03-0.221D-02 0.623D-02-0.761D-02 Coeff: 0.424D-02 0.326D-02-0.833D-02 0.204D-01-0.822D-01 0.277D+00 Coeff: -0.810D+00 0.160D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=4.51D-06 DE=-9.95D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.237249931596864 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.237249931596864 IErMin=15 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-05 0.275D-04-0.108D-03 0.608D-03-0.178D-02 0.224D-02 Coeff-Com: -0.152D-02 0.306D-03 0.110D-04 0.109D-03 0.322D-02-0.202D-01 Coeff-Com: 0.120D+00-0.577D+00 0.147D+01 Coeff: -0.541D-05 0.275D-04-0.108D-03 0.608D-03-0.178D-02 0.224D-02 Coeff: -0.152D-02 0.306D-03 0.110D-04 0.109D-03 0.322D-02-0.202D-01 Coeff: 0.120D+00-0.577D+00 0.147D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=1.76D-06 DE=-1.26D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.237249931580365 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.237249931580365 IErMin=16 ErrMin= 3.92D-08 ErrMax= 3.92D-08 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-07-0.288D-06 0.580D-05-0.544D-04 0.180D-03-0.224D-03 Coeff-Com: 0.206D-03-0.451D-03 0.863D-03-0.245D-02 0.815D-02-0.220D-01 Coeff-Com: 0.372D-01 0.531D-01-0.593D+00 0.152D+01 Coeff: 0.253D-07-0.288D-06 0.580D-05-0.544D-04 0.180D-03-0.224D-03 Coeff: 0.206D-03-0.451D-03 0.863D-03-0.245D-02 0.815D-02-0.220D-01 Coeff: 0.372D-01 0.531D-01-0.593D+00 0.152D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=9.40D-08 MaxDP=4.21D-07 DE=-1.65D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.237249931578973 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.82D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.237249931578973 IErMin=17 ErrMin= 9.82D-09 ErrMax= 9.82D-09 EMaxC= 1.00D-01 BMatC= 1.06D-14 BMatP= 1.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.28D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.29D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.102D-05 0.865D-05-0.271D-04 0.203D-04-0.230D-04 0.148D-03 Coeff-Com: -0.305D-03 0.954D-03-0.329D-02 0.909D-02-0.183D-01 0.345D-02 Coeff-Com: 0.188D+00-0.742D+00 0.156D+01 Coeff: -0.102D-05 0.865D-05-0.271D-04 0.203D-04-0.230D-04 0.148D-03 Coeff: -0.305D-03 0.954D-03-0.329D-02 0.909D-02-0.183D-01 0.345D-02 Coeff: 0.188D+00-0.742D+00 0.156D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.24D-07 DE=-1.39D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.237249931578589 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.72D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.237249931578589 IErMin=16 ErrMin= 2.72D-09 ErrMax= 2.72D-09 EMaxC= 1.00D-01 BMatC= 8.12D-16 BMatP= 1.06D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.80D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.541D-06-0.136D-05 0.655D-05 0.195D-05-0.485D-04 0.886D-04 Coeff-Com: -0.269D-03 0.935D-03-0.272D-02 0.590D-02-0.447D-02-0.496D-01 Coeff-Com: 0.245D+00-0.730D+00 0.154D+01 Coeff: 0.541D-06-0.136D-05 0.655D-05 0.195D-05-0.485D-04 0.886D-04 Coeff: -0.269D-03 0.935D-03-0.272D-02 0.590D-02-0.447D-02-0.496D-01 Coeff: 0.245D+00-0.730D+00 0.154D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.15D-09 MaxDP=3.31D-08 DE=-3.84D-13 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=6.15D-09 MaxDP=3.31D-08 DE=-3.84D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.237249931579 A.U. after 19 cycles Convg = 0.6151D-08 -V/T = 1.0048 KE=-4.942304112166D+01 PE=-1.684116249469D+02 EE= 9.875834897072D+01 Leave Link 502 at Thu May 7 17:56:30 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 -- -1.42376 -1.18569 -1.06106 -0.82545 -0.82337 Alpha occ. eigenvalues -- -0.65083 -0.63495 -0.54983 -0.53236 -0.49580 Alpha occ. eigenvalues -- -0.46784 -0.46037 -0.42256 -0.34887 -0.27626 Alpha virt. eigenvalues -- -0.02930 0.00362 0.08148 0.12057 0.13648 Alpha virt. eigenvalues -- 0.14660 0.15838 0.16047 0.16723 0.17830 Alpha virt. eigenvalues -- 0.18094 0.19739 0.20081 0.22082 0.23193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.871449 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860314 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069077 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.082481 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.279725 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 0.854612 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.276745 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851236 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.046021 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855520 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852506 Mulliken atomic charges: 1 1 H 0.128551 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.139686 29 H 0.000000 30 H 0.000000 31 C -0.069077 32 C -0.100314 33 C -0.082481 34 C -0.279725 35 H 0.145388 36 C -0.276745 37 H 0.148764 38 C -0.046021 39 H 0.144480 40 H 0.147494 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.070609 32 C 0.045074 33 C 0.066284 34 C -0.135244 35 H 0.000000 36 C -0.129251 37 H 0.000000 38 C 0.082529 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1469 Y= 1.4873 Z= 1.1534 Tot= 1.8878 N-N= 1.193135670294D+02 E-N=-1.684116249741D+02 KE=-4.942304112166D+01 Leave Link 601 at Thu May 7 17:56:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.77987533D-02 5.85130983D-01 4.53794834D-01 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 17:56:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.237249931579 ONIOM: gridpoint 2 method: high system: model energy: -230.544793257616 ONIOM: gridpoint 3 method: low system: real energy: 0.162323812964 ONIOM: extrapolated energy = -230.619719376230 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1183) and UGrDif(L=0.1865) is 99.29 degs Angle of Force (L=0.2131) and UGrDif(L=0.1865) is 37.40 degs Angle of Force (L=0.2131) and DerCp (L=0.1183) is 88.28 degs Conical Intersection: SCoef= 0.09485252 EDif= -0.00884564 (' Scaled Projected Gradient of iVec State. ') -0.0040193076 -0.0010998894 -0.0012651584 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0141725729 0.0151387367 0.0092043720 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0282465201 -0.0223740676 -0.0107019111 0.0259504690 0.0293870005 0.0036887697 0.0403620433 0.0316566954 0.0433034247 -0.0232805520 -0.0180343495 -0.0307346087 -0.0080324270 -0.0001790432 -0.0040624958 -0.0319786882 -0.0510888167 -0.0330160990 -0.0074163087 -0.0064722901 0.0009045088 0.0104006134 0.0217856529 0.0227954207 0.0065827185 0.0000484746 0.0000683212 0.0055053867 0.0012318965 -0.0001845441 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 17:56:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004019308 0.001099889 0.001265158 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.014172573 -0.015138737 -0.009204372 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.028246520 0.022374068 0.010701911 32 6 -0.025950469 -0.029387001 -0.003688770 33 6 -0.040362043 -0.031656695 -0.043303425 34 6 0.023280552 0.018034350 0.030734609 35 1 0.008032427 0.000179043 0.004062496 36 6 0.031978688 0.051088817 0.033016099 37 1 0.007416309 0.006472290 -0.000904509 38 6 -0.010400613 -0.021785653 -0.022795421 39 1 -0.006582718 -0.000048475 -0.000068321 40 1 -0.005505387 -0.001231896 0.000184544 ------------------------------------------------------------------- Cartesian Forces: Max 0.051088817 RMS 0.011508972 Leave Link 716 at Thu May 7 17:56:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048742154 RMS 0.004708880 Search for a local minimum. Step number 1 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00374 0.00653 0.00728 0.00749 0.00816 Eigenvalues --- 0.00863 0.00902 0.01095 0.01172 0.01269 Eigenvalues --- 0.01589 0.01625 0.01728 0.01826 0.01898 Eigenvalues --- 0.02828 0.02898 0.03098 0.03547 0.03746 Eigenvalues --- 0.03849 0.03990 0.04059 0.04341 0.04569 Eigenvalues --- 0.04839 0.04958 0.05073 0.05139 0.05167 Eigenvalues --- 0.05172 0.05181 0.05370 0.05439 0.05885 Eigenvalues --- 0.06496 0.06947 0.07267 0.07498 0.08008 Eigenvalues --- 0.08094 0.08178 0.08327 0.08447 0.08560 Eigenvalues --- 0.08693 0.08962 0.09020 0.09295 0.09856 Eigenvalues --- 0.11764 0.11998 0.12089 0.12189 0.12221 Eigenvalues --- 0.12386 0.12467 0.12662 0.14114 0.15077 Eigenvalues --- 0.15499 0.15873 0.15921 0.16097 0.19102 Eigenvalues --- 0.19702 0.20385 0.21839 0.21892 0.21916 Eigenvalues --- 0.21936 0.23430 0.23946 0.24953 0.27343 Eigenvalues --- 0.29760 0.29977 0.31086 0.31091 0.31092 Eigenvalues --- 0.31096 0.31161 0.31172 0.31311 0.31314 Eigenvalues --- 0.31325 0.31327 0.31339 0.31341 0.31343 Eigenvalues --- 0.31370 0.31380 0.31381 0.31385 0.31400 Eigenvalues --- 0.31402 0.31415 0.31418 0.31555 0.31770 Eigenvalues --- 0.31998 0.32070 0.32474 0.32781 0.33180 Eigenvalues --- 0.33635 0.36275 0.36464 0.36786 0.37012 Eigenvalues --- 0.37321 0.39272 0.48205 0.495131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 67.67 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.01921364 RMS(Int)= 0.00057210 Iteration 2 RMS(Cart)= 0.00053105 RMS(Int)= 0.00014193 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12539 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84748 0.00038 0.00000 0.00010 0.00010 2.84758 R4 2.82807 -0.00220 0.00000 -0.00224 -0.00222 2.82585 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.83076 -0.00035 0.00000 -0.00033 -0.00034 2.83042 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.81034 -0.00091 0.00000 -0.00049 -0.00051 2.80984 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84618 -0.00038 0.00000 -0.00035 -0.00036 2.84582 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R16 2.82603 -0.00100 0.00000 -0.00053 -0.00055 2.82548 R17 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12013 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.84215 -0.00061 0.00000 -0.00025 -0.00025 2.84190 R20 2.12530 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.81696 -0.00088 0.00000 -0.00040 -0.00041 2.81655 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.84067 -0.00058 0.00000 -0.00022 -0.00022 2.84044 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88203 0.00015 0.00000 0.00026 0.00027 2.88230 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.93092 -0.02152 0.00000 -0.02225 -0.02224 2.90868 R32 2.69784 0.01513 0.00000 0.00962 0.00968 2.70752 R33 2.71613 0.01510 0.00000 0.00993 0.01006 2.72619 R34 2.85922 -0.02398 0.00000 -0.02139 -0.02139 2.83784 R35 2.03653 0.00068 0.00000 0.00052 0.00052 2.03705 R36 2.98207 -0.04874 0.00000 -0.05474 -0.05471 2.92736 R37 2.03362 0.00110 0.00000 0.00084 0.00084 2.03446 R38 2.58667 0.02064 0.00000 0.01200 0.01189 2.59857 R39 2.02871 0.00015 0.00000 0.00011 0.00011 2.02882 R40 2.59227 0.01983 0.00000 0.01130 0.01120 2.60347 R41 2.02529 0.00050 0.00000 0.00038 0.00038 2.02567 A1 1.88608 0.00036 0.00000 -0.00034 -0.00034 1.88574 A2 1.85434 -0.00093 0.00000 -0.00027 -0.00028 1.85407 A3 1.91724 -0.00065 0.00000 -0.00010 -0.00010 1.91714 A4 1.90068 -0.00071 0.00000 -0.00070 -0.00071 1.89997 A5 1.88300 -0.00107 0.00000 -0.00089 -0.00090 1.88210 A6 2.01878 0.00290 0.00000 0.00217 0.00220 2.02098 A7 1.89769 -0.00002 0.00000 0.00027 0.00026 1.89794 A8 1.91842 -0.00021 0.00000 -0.00032 -0.00033 1.91810 A9 1.91434 0.00037 0.00000 0.00014 0.00016 1.91450 A10 1.88281 0.00006 0.00000 -0.00002 -0.00002 1.88279 A11 1.94603 0.00008 0.00000 0.00040 0.00039 1.94642 A12 1.90428 -0.00030 0.00000 -0.00046 -0.00047 1.90381 A13 1.91018 -0.00003 0.00000 -0.00017 -0.00016 1.91001 A14 1.90252 0.00031 0.00000 0.00047 0.00047 1.90299 A15 1.96723 -0.00047 0.00000 -0.00066 -0.00068 1.96655 A16 1.87439 -0.00007 0.00000 0.00009 0.00009 1.87448 A17 1.89305 0.00025 0.00000 0.00009 0.00009 1.89314 A18 1.91421 0.00004 0.00000 0.00021 0.00022 1.91443 A19 1.91623 -0.00022 0.00000 -0.00052 -0.00053 1.91570 A20 1.88920 -0.00004 0.00000 0.00045 0.00045 1.88966 A21 1.98052 0.00046 0.00000 0.00018 0.00020 1.98072 A22 1.85769 0.00007 0.00000 -0.00001 0.00000 1.85769 A23 1.93306 -0.00030 0.00000 -0.00056 -0.00056 1.93250 A24 1.88219 0.00003 0.00000 0.00049 0.00048 1.88267 A25 1.91102 0.00097 0.00000 0.00111 0.00111 1.91214 A26 1.94123 0.00054 0.00000 -0.00026 -0.00024 1.94099 A27 1.92362 -0.00251 0.00000 -0.00183 -0.00187 1.92175 A28 1.84851 -0.00041 0.00000 0.00031 0.00030 1.84881 A29 1.90292 0.00082 0.00000 0.00096 0.00098 1.90390 A30 1.93471 0.00072 0.00000 -0.00013 -0.00012 1.93459 A31 1.92619 0.00092 0.00000 0.00100 0.00101 1.92721 A32 1.91764 0.00031 0.00000 -0.00039 -0.00039 1.91725 A33 1.91322 -0.00202 0.00000 -0.00137 -0.00140 1.91182 A34 1.84718 -0.00033 0.00000 0.00022 0.00021 1.84739 A35 1.92837 0.00085 0.00000 0.00106 0.00106 1.92943 A36 1.93049 0.00036 0.00000 -0.00044 -0.00043 1.93006 A37 1.92493 -0.00008 0.00000 -0.00019 -0.00019 1.92474 A38 1.90627 0.00030 0.00000 0.00036 0.00035 1.90662 A39 1.94286 -0.00037 0.00000 -0.00036 -0.00035 1.94251 A40 1.86799 -0.00006 0.00000 0.00005 0.00005 1.86805 A41 1.90530 -0.00019 0.00000 -0.00039 -0.00040 1.90489 A42 1.91499 0.00041 0.00000 0.00055 0.00056 1.91555 A43 1.91043 0.00022 0.00000 -0.00030 -0.00030 1.91013 A44 1.90390 -0.00002 0.00000 0.00027 0.00027 1.90416 A45 1.95702 -0.00034 0.00000 0.00007 0.00006 1.95708 A46 1.87167 -0.00005 0.00000 -0.00001 -0.00001 1.87166 A47 1.90963 0.00029 0.00000 -0.00011 -0.00011 1.90952 A48 1.90923 -0.00009 0.00000 0.00008 0.00009 1.90931 A49 1.91958 0.00035 0.00000 0.00055 0.00054 1.92012 A50 1.88588 -0.00013 0.00000 -0.00115 -0.00116 1.88472 A51 2.02523 -0.00039 0.00000 0.00129 0.00132 2.02655 A52 1.86729 -0.00005 0.00000 -0.00023 -0.00022 1.86707 A53 1.88599 -0.00001 0.00000 0.00038 0.00036 1.88635 A54 1.87338 0.00025 0.00000 -0.00099 -0.00099 1.87239 A55 1.82067 -0.00055 0.00000 -0.00103 -0.00105 1.81962 A56 1.91448 -0.00056 0.00000 -0.00013 -0.00014 1.91435 A57 1.79200 0.00173 0.00000 0.00335 0.00339 1.79540 A58 1.88140 0.00024 0.00000 -0.00060 -0.00060 1.88080 A59 2.12784 -0.00069 0.00000 -0.00137 -0.00138 2.12646 A60 1.91632 -0.00017 0.00000 0.00001 0.00000 1.91631 A61 2.14001 -0.00516 0.00000 -0.00164 -0.00180 2.13821 A62 2.10104 -0.00077 0.00000 0.00336 0.00316 2.10420 A63 1.57317 0.00526 0.00000 0.01619 0.01622 1.58939 A64 2.12519 -0.00391 0.00000 -0.00458 -0.00480 2.12039 A65 2.12830 -0.00332 0.00000 -0.00094 -0.00151 2.12679 A66 2.00614 0.00743 0.00000 0.01644 0.01599 2.02213 A67 2.08872 0.00024 0.00000 0.00436 0.00386 2.09258 A68 2.14362 -0.00547 0.00000 0.00186 0.00059 2.14422 A69 1.99445 0.00618 0.00000 0.01896 0.01788 2.01233 A70 2.03639 -0.00170 0.00000 0.00107 0.00105 2.03744 A71 2.05635 0.00404 0.00000 0.00576 0.00566 2.06201 A72 2.18335 -0.00225 0.00000 -0.00415 -0.00429 2.17906 A73 2.00745 0.00572 0.00000 0.00842 0.00848 2.01593 A74 2.06238 0.00033 0.00000 0.00181 0.00170 2.06408 A75 2.20917 -0.00603 0.00000 -0.00843 -0.00857 2.20060 A76 2.12753 0.00182 0.00000 0.00052 0.00047 2.12800 A77 2.11572 0.00335 0.00000 0.00196 0.00189 2.11761 A78 2.03941 -0.00518 0.00000 -0.00315 -0.00323 2.03618 D1 3.04225 -0.00023 0.00000 0.00175 0.00175 3.04400 D2 0.98486 -0.00018 0.00000 0.00181 0.00181 0.98667 D3 -1.10883 0.00009 0.00000 0.00250 0.00250 -1.10634 D4 1.01456 0.00019 0.00000 0.00264 0.00264 1.01720 D5 -1.04283 0.00025 0.00000 0.00270 0.00270 -1.04013 D6 -3.13652 0.00051 0.00000 0.00338 0.00338 -3.13314 D7 -1.10866 0.00011 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D44 -0.79418 -0.00012 0.00000 -0.00332 -0.00332 -0.79749 D45 1.33074 -0.00078 0.00000 -0.00501 -0.00500 1.32574 D46 -0.72659 -0.00028 0.00000 -0.00310 -0.00311 -0.72970 D47 1.30388 0.00005 0.00000 -0.00248 -0.00248 1.30140 D48 -2.85439 -0.00061 0.00000 -0.00417 -0.00417 -2.85856 D49 1.30169 0.00013 0.00000 -0.00223 -0.00223 1.29946 D50 -2.95102 0.00046 0.00000 -0.00162 -0.00161 -2.95263 D51 -0.82611 -0.00020 0.00000 -0.00330 -0.00329 -0.82940 D52 -0.56977 0.00041 0.00000 0.00353 0.00354 -0.56623 D53 1.47851 0.00047 0.00000 0.00370 0.00371 1.48222 D54 -2.68743 0.00095 0.00000 0.00440 0.00442 -2.68301 D55 -2.69627 0.00003 0.00000 0.00250 0.00251 -2.69376 D56 -0.64799 0.00009 0.00000 0.00267 0.00267 -0.64531 D57 1.46926 0.00057 0.00000 0.00337 0.00338 1.47264 D58 1.54742 -0.00030 0.00000 0.00186 0.00186 1.54928 D59 -2.68748 -0.00024 0.00000 0.00203 0.00203 -2.68546 D60 -0.57023 0.00024 0.00000 0.00273 0.00274 -0.56750 D61 -1.11007 -0.00037 0.00000 -0.00089 -0.00089 -1.11096 D62 0.93291 -0.00031 0.00000 -0.00092 -0.00091 0.93200 D63 3.05050 -0.00067 0.00000 -0.00059 -0.00058 3.04992 D64 3.04404 0.00010 0.00000 -0.00015 -0.00015 3.04390 D65 -1.19616 0.00015 0.00000 -0.00018 -0.00017 -1.19633 D66 0.92143 -0.00020 0.00000 0.00015 0.00016 0.92159 D67 1.00208 0.00004 0.00000 -0.00030 -0.00030 1.00178 D68 3.04506 0.00010 0.00000 -0.00033 -0.00032 3.04473 D69 -1.12054 -0.00025 0.00000 0.00000 0.00001 -1.12053 D70 0.50658 0.00027 0.00000 -0.00153 -0.00152 0.50506 D71 2.53913 0.00032 0.00000 -0.00215 -0.00215 2.53698 D72 -1.64033 0.00028 0.00000 -0.00345 -0.00344 -1.64378 D73 -1.61649 0.00001 0.00000 -0.00112 -0.00111 -1.61760 D74 0.41606 0.00007 0.00000 -0.00174 -0.00174 0.41432 D75 2.51978 0.00003 0.00000 -0.00303 -0.00303 2.51675 D76 2.62110 -0.00004 0.00000 -0.00109 -0.00108 2.62002 D77 -1.62953 0.00001 0.00000 -0.00171 -0.00171 -1.63124 D78 0.47419 -0.00003 0.00000 -0.00301 -0.00300 0.47118 D79 3.10680 0.00036 0.00000 0.00844 0.00845 3.11525 D80 -1.16512 0.00010 0.00000 0.00715 0.00715 -1.15797 D81 0.87153 0.00055 0.00000 0.00883 0.00884 0.88037 D82 0.94239 0.00018 0.00000 0.00648 0.00648 0.94887 D83 2.95365 -0.00008 0.00000 0.00519 0.00518 2.95884 D84 -1.29288 0.00037 0.00000 0.00686 0.00687 -1.28601 D85 -1.06595 0.00012 0.00000 0.00705 0.00706 -1.05889 D86 0.94531 -0.00014 0.00000 0.00576 0.00576 0.95107 D87 2.98196 0.00031 0.00000 0.00744 0.00745 2.98941 D88 1.51856 -0.00112 0.00000 -0.01823 -0.01817 1.50038 D89 -2.80578 0.00135 0.00000 0.00749 0.00741 -2.79836 D90 -0.50636 -0.00141 0.00000 -0.01882 -0.01876 -0.52512 D91 1.45249 0.00107 0.00000 0.00691 0.00683 1.45932 D92 -2.72928 -0.00094 0.00000 -0.01665 -0.01658 -2.74586 D93 -0.77043 0.00153 0.00000 0.00908 0.00901 -0.76142 D94 -2.93551 -0.00042 0.00000 -0.00203 -0.00203 -2.93754 D95 0.44931 -0.00243 0.00000 -0.05981 -0.05963 0.38969 D96 1.13095 -0.00115 0.00000 -0.01855 -0.01837 1.11258 D97 -1.76741 -0.00315 0.00000 -0.07633 -0.07597 -1.84338 D98 2.91904 0.00056 0.00000 0.00149 0.00153 2.92057 D99 -0.59751 0.00491 0.00000 0.08605 0.08585 -0.51166 D100 -1.11674 -0.00231 0.00000 0.01323 0.01325 -1.10349 D101 1.64989 0.00204 0.00000 0.09779 0.09757 1.74747 D102 -0.66222 0.00272 0.00000 0.02571 0.02577 -0.63645 D103 2.35835 0.00334 0.00000 0.04817 0.04821 2.40656 D104 2.25203 0.00332 0.00000 0.07768 0.07801 2.33004 D105 -1.01059 0.00393 0.00000 0.10013 0.10045 -0.91014 D106 0.67532 -0.00207 0.00000 -0.02772 -0.02760 0.64772 D107 -2.37455 -0.00203 0.00000 -0.04699 -0.04693 -2.42148 D108 -2.12188 -0.00377 0.00000 -0.10214 -0.10248 -2.22437 D109 1.11143 -0.00373 0.00000 -0.12142 -0.12181 0.98962 D110 3.11972 -0.00022 0.00000 -0.00224 -0.00229 3.11743 D111 -0.05626 -0.00044 0.00000 -0.02412 -0.02406 -0.08031 D112 0.10901 -0.00137 0.00000 -0.02732 -0.02722 0.08180 D113 -3.06697 -0.00160 0.00000 -0.04921 -0.04898 -3.11595 D114 -3.13428 0.00078 0.00000 0.00462 0.00462 -3.12966 D115 0.04145 0.00103 0.00000 0.02638 0.02627 0.06773 D116 -0.09340 0.00121 0.00000 0.02652 0.02643 -0.06698 D117 3.08233 0.00146 0.00000 0.04828 0.04808 3.13041 Item Value Threshold Converged? Maximum Force 0.048742 0.000450 NO RMS Force 0.004709 0.000300 NO Maximum Displacement 0.125060 0.001800 NO RMS Displacement 0.019205 0.001200 NO Predicted change in Energy=-7.096526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 17:56:35 2009, MaxMem= 157286400 cpu: 0.5 (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 2.535657 4.523796 1.305896 2 1 0 2.186729 3.673921 1.953470 3 1 0 1.632102 4.986772 0.821937 4 6 0 3.400808 3.910084 0.235596 5 1 0 3.689817 4.709596 -0.496941 6 1 0 2.821585 3.125965 -0.320888 7 6 0 4.605266 3.277005 0.861596 8 1 0 4.338902 2.897250 1.883604 9 1 0 4.915486 2.392584 0.245478 10 6 0 5.746324 4.221305 0.992586 11 1 0 5.414918 5.144120 1.543522 12 1 0 6.045832 4.555750 -0.035485 13 6 0 6.956197 3.612990 1.651395 14 1 0 7.471755 2.927020 0.929349 15 1 0 6.664037 2.975262 2.526835 16 6 0 7.908234 4.687241 2.069937 17 1 0 8.927036 4.256747 2.255261 18 1 0 8.035705 5.428763 1.237709 19 6 0 7.388706 5.365542 3.307523 20 1 0 6.264122 5.377859 3.302360 21 1 0 7.706740 4.781026 4.210606 22 6 0 7.892338 6.764578 3.409989 23 1 0 9.008609 6.752518 3.518554 24 1 0 7.656624 7.310419 2.458044 25 6 0 7.285520 7.501265 4.571182 26 1 0 7.023162 6.779297 5.389304 27 1 0 8.063227 8.196913 4.984933 28 6 0 6.047726 8.337425 4.262835 29 1 0 5.749765 8.768588 5.258019 30 1 0 6.326651 9.192203 3.588516 31 6 0 5.145737 7.347646 3.503946 32 6 0 4.258994 6.443987 4.174679 33 6 0 4.070362 7.826379 2.669926 34 6 0 3.585064 5.318780 3.443321 35 1 0 3.908921 6.629554 5.177185 36 6 0 3.362906 6.857159 1.690230 37 1 0 3.549233 8.748837 2.861089 38 6 0 3.189593 5.570255 2.150546 39 1 0 3.530976 4.361432 3.926214 40 1 0 3.117698 7.215522 0.710180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124006 0.000000 3 H 1.124711 1.819768 0.000000 4 C 1.506875 2.116803 2.152063 0.000000 5 H 2.148681 3.055554 2.459768 1.122210 0.000000 6 H 2.163819 2.424047 2.486669 1.122505 1.814582 7 C 2.456659 2.683106 3.429954 1.497793 2.176232 8 H 2.496215 2.289094 3.580504 2.149834 3.061520 9 H 3.366027 3.464849 4.224065 2.144097 2.724333 10 C 3.240070 3.727419 4.188304 2.484218 2.585796 11 H 2.954896 3.570819 3.854236 2.700028 2.707078 12 H 3.757879 4.430151 4.516854 2.736150 2.405705 13 C 4.526601 4.779413 5.560690 3.838430 4.060435 14 H 5.201591 5.434905 6.193195 4.245034 4.417571 15 H 4.575169 4.567621 5.680953 4.095404 4.582262 16 C 5.429094 5.811713 6.406018 4.928049 4.938057 17 H 6.467019 6.772186 7.470169 5.893930 5.933646 18 H 5.574420 6.148359 6.432291 4.979246 4.734233 19 C 5.316685 5.635212 6.281728 5.240079 5.346587 20 H 4.314713 4.620395 5.268877 4.444994 4.637706 21 H 5.936633 6.065548 6.958925 5.924550 6.188843 22 C 6.175950 6.650383 7.003511 6.196672 6.094936 23 H 7.194593 7.646260 8.049997 7.092578 6.970457 24 H 5.942813 6.587752 6.661160 5.883326 5.588540 25 C 6.487574 6.891927 7.234684 6.839947 6.812369 26 H 6.472960 6.696223 7.289549 6.922033 7.074089 27 H 7.588224 8.011271 8.306318 7.916518 7.831925 28 C 5.968408 6.479872 6.524139 6.544171 6.432445 29 H 6.630839 7.040660 7.136953 7.372068 7.337463 30 H 6.432420 7.089695 6.883197 6.906765 6.613443 31 C 4.429230 4.965477 5.011241 5.054080 5.008604 32 C 3.858361 4.111122 4.501658 4.761672 5.015587 33 C 3.888825 4.615657 4.174152 4.659574 4.459619 34 C 2.510348 2.623083 3.285719 3.508259 3.988452 35 H 4.615946 4.700431 5.181778 5.663303 5.994160 36 C 2.505322 3.403776 2.692204 3.286737 3.082631 37 H 4.614860 5.332444 4.688994 5.507156 5.254674 38 C 1.495375 2.154219 2.128717 2.543190 2.828454 39 H 2.807684 2.484229 3.692331 3.720393 4.439680 40 H 2.817630 3.867222 2.680823 3.351313 2.839741 6 7 8 9 10 6 H 0.000000 7 C 2.145367 0.000000 8 H 2.685954 1.122348 0.000000 9 H 2.289768 1.121623 1.808478 0.000000 10 C 3.388080 1.486901 2.127880 2.143055 0.000000 11 H 3.778141 2.146316 2.514336 3.083066 1.124698 12 H 3.538574 2.124893 3.057308 2.456809 1.121824 13 C 4.606746 2.502707 2.723314 2.762335 1.505944 14 H 4.819414 2.888570 3.275096 2.699595 2.157842 15 H 4.785047 2.665072 2.413728 2.932837 2.179160 16 C 5.833320 3.789254 3.997364 4.189349 2.460007 17 H 6.722480 4.645416 4.799722 4.858689 3.422357 18 H 5.909243 4.066871 4.526819 4.465274 2.599867 19 C 6.248174 4.253479 4.173885 4.932689 3.060331 20 H 5.481790 3.622529 3.445687 4.480537 2.634537 21 H 6.865741 4.805943 4.506205 5.405367 3.809484 22 C 7.271278 5.427920 5.469276 6.163612 4.113083 23 H 8.134646 6.207096 6.272345 6.817309 4.840459 24 H 6.972068 5.303570 5.550975 6.049330 3.916559 25 C 7.937400 6.228094 6.091189 7.101225 5.092504 26 H 7.975361 6.213888 5.879240 7.081277 5.244498 27 H 9.018928 7.291426 7.181592 8.127788 6.091989 28 C 7.653615 6.265538 6.178699 7.263763 5.265720 29 H 8.457992 7.127123 6.917356 8.153220 6.234717 30 H 8.022978 6.737123 6.817940 7.707276 5.637859 31 C 6.152531 4.883056 4.804426 5.934919 4.054829 32 C 5.769363 4.596324 4.223121 5.681854 4.156703 33 C 5.709493 4.924732 4.998672 6.009851 4.314959 34 C 4.422738 3.446007 2.977381 4.534187 3.446970 35 H 6.609557 5.508973 4.996264 6.579272 5.165905 36 C 4.273106 3.879122 4.082993 4.942695 3.621479 37 H 6.501626 5.920652 5.984991 7.007854 5.368152 38 C 3.495422 2.987394 2.921836 4.087247 3.114067 39 H 4.479676 3.423736 2.639854 4.397846 3.678801 40 H 4.227914 4.212802 4.638506 5.168048 3.994341 11 12 13 14 15 11 H 0.000000 12 H 1.799304 0.000000 13 C 2.175210 2.136147 0.000000 14 H 3.085987 2.370005 1.121474 0.000000 15 H 2.689079 3.073370 1.121807 1.790725 0.000000 16 C 2.588915 2.814006 1.495181 2.142390 2.165099 17 H 3.691745 3.693001 2.159463 2.375723 2.614788 18 H 2.653879 2.518486 2.152558 2.582992 3.092408 19 C 2.656421 3.692530 2.449748 3.407198 2.616879 20 H 1.967052 3.444521 2.513845 3.618863 2.556138 21 H 3.535198 4.564937 2.911560 3.776136 2.680130 22 C 3.499600 4.489966 3.728475 4.588825 4.080147 23 H 4.404806 5.122014 4.189906 4.868299 4.555017 24 H 3.248762 4.049758 3.848670 4.645996 4.447870 25 C 4.268725 5.606626 4.873632 5.849901 5.005027 26 H 4.477755 5.943708 4.899178 5.910369 4.774241 27 H 5.308145 6.521698 5.774975 6.676030 5.938486 28 C 4.241734 5.725087 5.474050 6.512485 5.669773 29 H 5.200613 6.771767 6.406512 7.471716 6.469767 30 H 4.626039 5.891429 5.939393 6.901808 6.315960 31 C 2.961630 4.597002 4.545037 5.619683 4.730510 32 C 3.154172 4.948101 4.653645 5.763944 4.531189 33 C 3.204860 4.681746 5.207504 6.213115 5.502814 34 C 2.643503 4.328936 4.181538 5.210273 3.976443 35 H 4.204527 6.003247 5.551283 6.666832 5.288560 36 C 2.677083 3.933530 4.841268 5.736512 5.163961 37 H 4.267405 5.674956 6.280739 7.280889 6.568705 38 C 2.345664 3.737118 4.274031 5.178313 4.352855 39 H 3.136728 4.696522 4.179367 5.154462 3.700784 40 H 3.203496 4.025465 5.347728 6.115316 5.818639 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121921 1.789834 0.000000 19 C 1.503869 2.168673 2.169501 0.000000 20 H 2.167700 3.073177 2.721007 1.124663 0.000000 21 H 2.152175 2.363760 3.060375 1.121768 1.806174 22 C 2.472109 2.948426 2.554164 1.490452 2.141416 23 H 2.752214 2.798470 2.810893 2.142970 3.077115 24 H 2.663644 3.313606 2.274544 2.139145 2.527196 25 C 3.816114 4.311028 3.996258 2.483705 2.676194 26 H 4.022219 4.450867 4.481620 2.542859 2.625929 27 H 4.564978 4.870542 4.658873 3.359366 3.743648 28 C 4.646949 5.382631 4.643680 3.397490 3.119034 29 H 5.610726 6.282381 5.704633 4.251033 3.947937 30 H 5.010207 5.735704 4.755065 3.981238 3.825574 31 C 4.094573 5.040942 4.143653 2.999704 2.274090 32 C 4.564323 5.500800 4.890810 3.422002 2.432716 33 C 4.994340 6.041647 4.850129 4.180150 3.347806 34 C 4.579828 5.574591 4.968403 3.806353 2.683415 35 H 5.424212 6.272904 5.830242 4.147561 3.260166 36 C 5.051012 6.167734 4.907152 4.587769 3.633779 37 H 6.010272 7.033254 5.812631 5.136880 4.350728 38 C 4.801228 5.886809 4.933366 4.360396 3.288833 39 H 4.765743 5.649824 5.353489 4.033993 2.982014 40 H 5.584835 6.700003 5.259049 5.330115 4.471732 21 22 23 24 25 21 H 0.000000 22 C 2.147071 0.000000 23 H 2.461824 1.121602 0.000000 24 H 3.077631 1.122365 1.806598 0.000000 25 C 2.776174 1.503098 2.153528 2.153948 0.000000 26 H 2.418614 2.161797 2.728080 3.045594 1.122226 27 H 3.520646 2.135705 2.265015 2.708572 1.122473 28 C 3.924669 2.569783 3.439871 2.626892 1.525246 29 H 4.563713 3.467259 4.208366 3.688119 2.106276 30 H 4.663703 2.894238 3.626274 2.566692 2.178150 31 C 3.694001 2.809379 3.908474 2.720266 2.396093 32 C 3.828013 3.726757 4.804636 3.904027 3.230311 33 C 4.987095 4.035172 5.124415 3.629377 3.749362 34 C 4.226833 4.543573 5.610357 4.638426 4.441698 35 H 4.332985 4.359911 5.364047 4.680019 3.539568 36 C 5.434291 4.845812 5.935291 4.385316 4.909344 37 H 5.903353 4.806364 5.849986 4.370600 4.294263 38 C 5.027061 5.012825 6.093450 4.803862 5.134675 39 H 4.206417 5.006305 5.990655 5.279491 4.936713 40 H 6.264109 5.503591 6.542490 4.864760 5.688561 26 27 28 29 30 26 H 0.000000 27 H 1.804130 0.000000 28 C 2.155962 2.145557 0.000000 29 H 2.365598 2.398645 1.124755 0.000000 30 H 3.090321 2.440550 1.123900 1.816449 0.000000 31 C 2.720720 3.380285 1.539207 2.336813 2.191826 32 C 3.037823 4.266316 2.606231 2.966444 3.488765 33 C 4.148545 4.630283 2.590076 3.225891 2.792869 34 C 4.211944 5.542036 3.981020 4.458725 4.747713 35 H 3.125047 4.444304 2.885714 2.823244 3.864771 36 C 5.204487 5.894322 4.002217 4.698912 4.223707 37 H 4.726430 5.019111 2.894239 3.253920 2.905128 38 C 5.162130 6.219758 4.504211 5.142003 5.002739 39 H 4.492446 6.031012 4.717612 5.110749 5.591618 40 H 6.110413 6.610212 4.739735 5.479291 4.742306 31 32 33 34 35 31 C 0.000000 32 C 1.432758 0.000000 33 C 1.442639 2.052041 0.000000 34 C 2.560405 1.501718 2.668652 0.000000 35 H 2.201158 1.077963 2.782948 2.197565 0.000000 36 C 2.590103 2.673233 1.549092 2.342924 3.536777 37 H 2.219330 2.746200 1.076590 3.479305 3.159910 38 C 2.969395 2.450335 2.477015 1.375102 3.286349 39 H 3.421000 2.220086 3.724924 1.073605 2.617661 40 H 3.454784 3.728348 2.263034 3.359482 4.574224 36 37 38 39 40 36 C 0.000000 37 H 2.232504 0.000000 38 C 1.377697 3.276826 0.000000 39 H 3.355075 4.514881 2.175039 0.000000 40 H 1.071937 2.676507 2.187859 4.319665 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7059347 0.4721117 0.3190364 Leave Link 202 at Thu May 7 17:56:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 17:56:38 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= 554.430313420 ECS= 6.489032588 EG= 0.723978464 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 561.643324473 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.0831759811 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 Thu May 7 17:56:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 17:56:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 17:56:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu May 7 17:56:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.140970376776977 DIIS: error= 2.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.140970376776977 IErMin= 1 ErrMin= 2.40D-03 ErrMax= 2.40D-03 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 3.66D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.99D-04 MaxDP=8.13D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.139355822163566 Delta-E= -0.001614554613 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.139355822163566 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 7.00D-05 BMatP= 3.66D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: -0.603D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.596D+00 0.160D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.05D-04 MaxDP=6.28D-03 DE=-1.61D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.138857185837082 Delta-E= -0.000498636326 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.138857185837082 IErMin= 3 ErrMin= 2.90D-04 ErrMax= 2.90D-04 EMaxC= 1.00D-01 BMatC= 5.03D-06 BMatP= 7.00D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.218D+00-0.739D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.217D+00-0.737D+00 0.152D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=1.99D-03 DE=-4.99D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.138802732642262 Delta-E= -0.000054453195 Rises=F Damp=F DIIS: error= 9.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.138802732642262 IErMin= 4 ErrMin= 9.58D-05 ErrMax= 9.58D-05 EMaxC= 1.00D-01 BMatC= 8.96D-07 BMatP= 5.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.107D+00-0.519D+00 0.143D+01 Coeff: -0.197D-01 0.107D+00-0.519D+00 0.143D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=7.75D-05 MaxDP=1.09D-03 DE=-5.45D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.138789065000083 Delta-E= -0.000013667642 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.138789065000083 IErMin= 5 ErrMin= 5.83D-05 ErrMax= 5.83D-05 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 8.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.709D-01 0.389D-02-0.864D+00 0.181D+01 Coeff: -0.249D-01 0.709D-01 0.389D-02-0.864D+00 0.181D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=7.47D-05 MaxDP=1.13D-03 DE=-1.37D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.138780554852588 Delta-E= -0.000008510147 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.138780554852588 IErMin= 6 ErrMin= 4.11D-05 ErrMax= 4.11D-05 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 3.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.188D-02 0.157D-01-0.543D-01-0.488D+00 0.153D+01 Coeff: -0.125D-02 0.188D-02 0.157D-01-0.543D-01-0.488D+00 0.153D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.48D-05 MaxDP=8.30D-04 DE=-8.51D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.138776449683405 Delta-E= -0.000004105169 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.138776449683405 IErMin= 7 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.501D-02-0.391D-02 0.186D-01-0.157D+00-0.353D+00 Coeff-Com: 0.149D+01 Coeff: -0.162D-02 0.501D-02-0.391D-02 0.186D-01-0.157D+00-0.353D+00 Coeff: 0.149D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=6.71D-04 DE=-4.11D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.138774328596696 Delta-E= -0.000002121087 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.138774328596696 IErMin= 8 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-02 0.137D-01-0.272D-01 0.376D-01 0.538D-01-0.339D+00 Coeff-Com: -0.165D+00 0.143D+01 Coeff: -0.419D-02 0.137D-01-0.272D-01 0.376D-01 0.538D-01-0.339D+00 Coeff: -0.165D+00 0.143D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=5.20D-04 DE=-2.12D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.138773391218138 Delta-E= -0.000000937379 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.138773391218138 IErMin= 9 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.105D-01-0.222D-01 0.365D-01 0.349D-01-0.486D-01 Coeff-Com: -0.264D+00-0.103D+00 0.136D+01 Coeff: -0.329D-02 0.105D-01-0.222D-01 0.365D-01 0.349D-01-0.486D-01 Coeff: -0.264D+00-0.103D+00 0.136D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=3.38D-04 DE=-9.37D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.138773069238937 Delta-E= -0.000000321979 Rises=F Damp=F DIIS: error= 5.94D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.138773069238937 IErMin=10 ErrMin= 5.94D-06 ErrMax= 5.94D-06 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.402D-02-0.769D-02-0.698D-03 0.341D-01 0.730D-03 Coeff-Com: -0.289D-01-0.204D+00-0.924D-01 0.130D+01 Coeff: -0.120D-02 0.402D-02-0.769D-02-0.698D-03 0.341D-01 0.730D-03 Coeff: -0.289D-01-0.204D+00-0.924D-01 0.130D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.74D-04 DE=-3.22D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.138772993722682 Delta-E= -0.000000075516 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.138772993722682 IErMin=11 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 5.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.577D-03-0.182D-02 0.620D-03 0.540D-02-0.817D-03 Coeff-Com: 0.134D-02 0.122D-01-0.127D+00-0.112D+00 0.122D+01 Coeff: -0.132D-03 0.577D-03-0.182D-02 0.620D-03 0.540D-02-0.817D-03 Coeff: 0.134D-02 0.122D-01-0.127D+00-0.112D+00 0.122D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=5.91D-05 DE=-7.55D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.138772983523836 Delta-E= -0.000000010199 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.138772983523836 IErMin=12 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-04-0.939D-04 0.148D-03-0.100D-02-0.649D-04 0.147D-02 Coeff-Com: 0.566D-02-0.401D-02 0.176D-01-0.573D-01-0.221D+00 0.126D+01 Coeff: 0.400D-04-0.939D-04 0.148D-03-0.100D-02-0.649D-04 0.147D-02 Coeff: 0.566D-02-0.401D-02 0.176D-01-0.573D-01-0.221D+00 0.126D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=8.37D-07 MaxDP=1.71D-05 DE=-1.02D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.138772982565911 Delta-E= -0.000000000958 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.138772982565911 IErMin=13 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-04-0.162D-03 0.377D-03-0.525D-03 0.151D-03 0.748D-03 Coeff-Com: -0.110D-02 0.182D-02-0.532D-02 0.118D-01 0.356D-01-0.406D+00 Coeff-Com: 0.136D+01 Coeff: 0.489D-04-0.162D-03 0.377D-03-0.525D-03 0.151D-03 0.748D-03 Coeff: -0.110D-02 0.182D-02-0.532D-02 0.118D-01 0.356D-01-0.406D+00 Coeff: 0.136D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=5.25D-06 DE=-9.58D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.138772982463820 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.138772982463820 IErMin=14 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-05-0.152D-04-0.183D-05 0.346D-04-0.177D-04-0.130D-03 Coeff-Com: 0.103D-03-0.534D-03 0.197D-02-0.495D-02-0.145D-01 0.143D+00 Coeff-Com: -0.715D+00 0.159D+01 Coeff: 0.633D-05-0.152D-04-0.183D-05 0.346D-04-0.177D-04-0.130D-03 Coeff: 0.103D-03-0.534D-03 0.197D-02-0.495D-02-0.145D-01 0.143D+00 Coeff: -0.715D+00 0.159D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=2.21D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.138772982448131 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.138772982448131 IErMin=15 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-05-0.152D-04 0.228D-04-0.273D-05 0.301D-04-0.128D-04 Coeff-Com: -0.988D-04 0.111D-03-0.481D-03 0.106D-02 0.351D-02-0.329D-01 Coeff-Com: 0.175D+00-0.582D+00 0.144D+01 Coeff: 0.545D-05-0.152D-04 0.228D-04-0.273D-05 0.301D-04-0.128D-04 Coeff: -0.988D-04 0.111D-03-0.481D-03 0.106D-02 0.351D-02-0.329D-01 Coeff: 0.175D+00-0.582D+00 0.144D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=5.61D-07 DE=-1.57D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.138772982449495 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.138772982448131 IErMin=16 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 1.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-06-0.242D-05 0.510D-05-0.107D-04 0.186D-05-0.474D-05 Coeff-Com: -0.200D-04 0.641D-05 0.103D-03-0.185D-03-0.471D-03 0.525D-02 Coeff-Com: -0.250D-01 0.984D-01-0.480D+00 0.140D+01 Coeff: 0.657D-06-0.242D-05 0.510D-05-0.107D-04 0.186D-05-0.474D-05 Coeff: -0.200D-04 0.641D-05 0.103D-03-0.185D-03-0.471D-03 0.525D-02 Coeff: -0.250D-01 0.984D-01-0.480D+00 0.140D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=1.53D-07 DE= 1.36D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=9.43D-09 MaxDP=1.53D-07 DE= 1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.138772982449 A.U. after 17 cycles Convg = 0.9431D-08 -V/T = 1.0010 KE=-1.435594517036D+02 PE=-1.095313285921D+03 EE= 5.899283346258D+02 Leave Link 502 at Thu May 7 17:56:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 17:56:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 17:56:39 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.3798080252 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 17:56:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.830D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 17:56:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 17:56:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.896872192321 Leave Link 401 at Thu May 7 17:56:40 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 17:56:45 2009, MaxMem= 157286400 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000431 CU -0.000479 UV -0.000425 TOTAL -230.559152 ITN= 1 MaxIt= 64 E= -230.5578173860 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5588343391 DE=-1.02D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5587703303 DE= 6.40D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5586608290 DE= 1.10D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5585575593 DE= 1.03D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5585149450 DE= 4.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5584796277 DE= 3.53D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5584589764 DE= 2.07D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5584466241 DE= 1.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5584395186 DE= 7.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5584354029 DE= 4.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5584330205 DE= 2.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5584316434 DE= 1.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5584308474 DE= 7.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5584303889 DE= 4.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5584301255 DE= 2.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5584299752 DE= 1.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5584298900 DE= 8.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5584298423 DE= 4.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5584298159 DE= 2.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5584298017 DE= 1.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5584297943 DE= 7.40D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5691684101 ( 3) 0.8257978 ( 26) 0.2405869 ( 29)-0.2283758 ( 14)-0.2056947 ( 7) 0.2037583 ( 12)-0.1948322 ( 55) 0.1280938 ( 110)-0.0809439 ( 2)-0.0686931 ( 44)-0.0681988 ( 57)-0.0662768 ( 60) 0.0659606 ( 13) 0.0632946 ( 66) 0.0629695 ( 8)-0.0589487 ( 75)-0.0507884 ( 34) 0.0494234 ( 40)-0.0487605 ( 119) 0.0420040 ( 124)-0.0413746 ( 88) 0.0380195 ( 21)-0.0371330 ( 50) 0.0369404 ( 98)-0.0317365 ( 157) 0.0308014 ( 74) 0.0302877 ( 146) 0.0302242 ( 51)-0.0297409 ( 103) 0.0285305 ( 130)-0.0283596 ( 35)-0.0278997 ( 22)-0.0255909 ( 158) 0.0247864 ( 85)-0.0246769 ( 108)-0.0239829 ( 67)-0.0223801 ( 97)-0.0223276 ( 72) 0.0214990 ( 122)-0.0211678 ( 141)-0.0196622 ( 100)-0.0191632 ( 92) 0.0187805 ( 30) 0.0183339 ( 27) 0.0180112 ( 143)-0.0178795 ( 117) 0.0165571 ( 1)-0.0160441 ( 83) 0.0160093 ( 149)-0.0159017 ( 10) 0.0155095 ( ( 2) EIGENVALUE -230.5584297907 ( 2) 0.8388054 ( 5)-0.2559530 ( 8) 0.2446771 ( 24)-0.1492266 ( 79)-0.1436459 ( 51) 0.1430776 ( 35) 0.1381462 ( 61)-0.1209671 ( 90)-0.0914001 ( 28) 0.0906386 ( 38) 0.0638972 ( 3) 0.0636640 ( 107)-0.0623936 ( 63) 0.0610214 ( 46) 0.0592754 ( 59)-0.0587551 ( 16)-0.0517190 ( 36)-0.0497944 ( 42) 0.0480111 ( 26) 0.0458604 ( 12)-0.0442466 ( 37)-0.0375547 ( 53) 0.0361316 ( 112) 0.0356595 ( 150)-0.0345475 ( 4)-0.0339533 ( 47)-0.0316957 ( 43)-0.0296754 ( 125)-0.0288255 ( 105)-0.0280508 ( 134)-0.0275185 ( 120)-0.0274835 ( 126) 0.0267272 ( 62)-0.0226868 ( 14)-0.0223928 ( 128) 0.0222270 ( 174) 0.0222000 ( 58)-0.0219035 ( 48)-0.0218953 ( 23) 0.0204249 ( 129)-0.0202799 ( 170) 0.0201076 ( 29)-0.0195179 ( 52) 0.0187804 ( 132)-0.0183183 ( 153) 0.0175101 ( 64) 0.0174979 ( 25) 0.0171516 ( 172) 0.0166853 ( 76) 0.0154466 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.178323D+01 2 -0.143858D-01 0.191291D+01 3 -0.372422D+00 -0.321951D-01 0.101785D+01 4 -0.551131D-01 0.151769D-03 0.150964D+00 0.968347D+00 5 0.102441D+00 -0.227627D-01 0.199247D-01 -0.410390D+00 0.228456D+00 6 0.515520D-01 -0.777130D-03 -0.309221D-01 0.167950D-01 0.193412D-02 6 6 0.892076D-01 Density Matrix for State 1 1 2 3 4 5 1 0.174221D+01 2 0.143859D-01 0.193278D+01 3 0.372423D+00 0.321951D-01 0.262965D+00 4 0.551132D-01 -0.151746D-03 -0.150964D+00 0.173556D+01 5 -0.102441D+00 0.227626D-01 -0.199247D-01 0.410390D+00 0.254642D+00 6 -0.515521D-01 0.777144D-03 0.309222D-01 -0.167950D-01 -0.193415D-02 6 6 0.718439D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.176272D+01 2 0.259759D-07 0.192285D+01 3 0.758667D-07 -0.439231D-07 0.640406D+00 4 0.198865D-07 0.118584D-07 0.724169D-07 0.135195D+01 5 -0.558022D-07 -0.221548D-07 -0.134446D-07 -0.257124D-07 0.241549D+00 6 -0.240163D-07 0.698306D-08 0.233130D-07 0.110675D-07 -0.103584D-07 6 6 0.805257D-01 MCSCF converged. Leave Link 510 at Thu May 7 18:00:05 2009, MaxMem= 157286400 cpu: 196.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:00:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:00:05 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0107386 Derivative Coupling -0.0000449648 0.0005580798 -0.0005703356 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001247121 0.0007047804 -0.0014125041 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0097060440 0.0380912352 -0.0450450876 -0.0279769444 -0.0492801994 -0.0071409518 0.0215836605 0.0076793203 0.0597626790 0.0180664795 0.0098373454 0.0380492262 -0.0028531346 0.0055571462 -0.0048958991 -0.0120231555 -0.0411005379 -0.0059837502 -0.0020004897 0.0022882376 -0.0020405150 -0.0054911184 0.0262325982 -0.0298138633 -0.0063008862 0.0008854091 0.0014795999 0.0074592215 -0.0014534149 -0.0023885983 Unscaled Gradient Difference -0.0004944714 0.0002090495 -0.0002742739 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0020970752 0.0036011932 0.0026853812 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1103174239 0.0323230951 0.0057615128 0.0238255165 -0.0970409531 0.0112638071 0.0368884454 0.0129891181 -0.0508154928 0.0115359006 0.0297918754 0.0325868188 0.0238165614 -0.0150757767 0.0100492697 -0.0035150402 -0.0063381630 0.0186049784 0.0190093352 0.0155452416 -0.0211441918 0.0179406123 0.0149178350 -0.0187955017 -0.0115025359 0.0045971837 0.0065712108 -0.0050898247 0.0044803012 0.0035064813 Gradient of iOther State -0.0048368372 -0.0016317684 -0.0014975041 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0193241208 0.0143973387 0.0076894221 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0722006682 -0.0463189222 -0.0209797400 -0.0044301906 0.1028063200 -0.0091364806 0.0024529059 0.0153561145 0.0875609218 -0.0272076342 -0.0417389493 -0.0467614819 -0.0277538579 0.0138203917 -0.0120177522 -0.0260720209 -0.0409370022 -0.0464655909 -0.0236816470 -0.0180404042 0.0188752563 -0.0058747160 0.0090308421 0.0315556980 0.0151242392 -0.0040080282 -0.0053232328 0.0107549695 -0.0027359325 -0.0034995156 Gradient of iVec State. -0.0053313086 -0.0014227189 -0.0017717780 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0172270456 0.0179985319 0.0103748033 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0381167558 -0.0139958271 -0.0152182272 0.0193953259 0.0057653669 0.0021273266 0.0393413513 0.0283452326 0.0367454290 -0.0156717336 -0.0119470739 -0.0141746631 -0.0039372965 -0.0012553850 -0.0019684825 -0.0295870610 -0.0472751652 -0.0278606125 -0.0046723118 -0.0024951627 -0.0022689355 0.0120658964 0.0239486771 0.0127601963 0.0036217033 0.0005891555 0.0012479779 0.0056651448 0.0017443688 0.0000069656 The angle between DerCp and UGrDif has cos= 0.191 and it is: 1.379 rad or : 79.00 degrees. The length**2 of DerCp is:0.0165 and GrDif is:0.0331 But the length of DerCp is:0.1283 and GrDif is:0.1819 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1283) and UGrDif(L=0.1819) is 79.00 degs Angle of Force (L=0.1105) and UGrDif(L=0.1819) is 82.58 degs Angle of Force (L=0.1105) and DerCp (L=0.1283) is 73.84 degs Projected Gradient of iVec State. -0.0052973776 -0.0015593178 -0.0016292690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0173559837 0.0176658479 0.0105662477 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0350229604 -0.0241858430 -0.0052791493 0.0245965465 0.0215992045 0.0032061599 0.0326759037 0.0259802171 0.0256310926 -0.0203226653 -0.0156079959 -0.0243678101 -0.0044333870 -0.0017920664 -0.0013405017 -0.0266916574 -0.0376499000 -0.0273965770 -0.0051310343 -0.0037602417 -0.0007912993 0.0124500978 0.0172834544 0.0204237211 0.0056027558 0.0001677019 0.0005970209 0.0042177945 0.0018589390 0.0003803641 Projected Ivec Gradient: RMS= 0.00966 MAX= 0.03765 Leave Link 1003 at Thu May 7 18:01:11 2009, MaxMem= 157286400 cpu: 64.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.047275165 RMS 0.010091143 Leave Link 716 at Thu May 7 18:01:11 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 18:01:12 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.657441058 ECS= 2.155304906 EG= 0.223849174 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.036595138 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 119.3210169723 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 Thu May 7 18:01:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 18:01:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:01:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:01:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.216695644712061 DIIS: error= 2.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.216695644712061 IErMin= 1 ErrMin= 2.38D-03 ErrMax= 2.38D-03 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 3.31D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.42D-03 MaxDP=8.15D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.215199623077069 Delta-E= -0.001496021635 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.215199623077069 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 6.53D-05 BMatP= 3.31D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.618D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.611D+00 0.161D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=6.28D-03 DE=-1.50D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.214722243666202 Delta-E= -0.000477379411 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.214722243666202 IErMin= 3 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 4.73D-06 BMatP= 6.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.253D+00-0.827D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.252D+00-0.825D+00 0.157D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=4.62D-04 MaxDP=2.00D-03 DE=-4.77D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.214667852754928 Delta-E= -0.000054390911 Rises=F Damp=F DIIS: error= 9.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.214667852754928 IErMin= 4 ErrMin= 9.26D-05 ErrMax= 9.26D-05 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 4.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.396D+00-0.101D+01 0.172D+01 Coeff: -0.111D+00 0.396D+00-0.101D+01 0.172D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=1.35D-03 DE=-5.44D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.214651848258427 Delta-E= -0.000016004497 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.214651848258427 IErMin= 5 ErrMin= 6.05D-05 ErrMax= 6.05D-05 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 8.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-01-0.901D-01 0.394D+00-0.145D+01 0.213D+01 Coeff: 0.191D-01-0.901D-01 0.394D+00-0.145D+01 0.213D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=1.43D-03 DE=-1.60D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.214641766448153 Delta-E= -0.000010081810 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.214641766448153 IErMin= 6 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.268D-01-0.198D+00 0.102D+01-0.222D+01 0.238D+01 Coeff: -0.371D-02 0.268D-01-0.198D+00 0.102D+01-0.222D+01 0.238D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=2.34D-04 MaxDP=1.23D-03 DE=-1.01D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.214636950807318 Delta-E= -0.000004815641 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.214636950807318 IErMin= 7 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.523D-01-0.548D-01-0.187D+00 0.891D+00-0.177D+01 Coeff-Com: 0.209D+01 Coeff: -0.178D-01 0.523D-01-0.548D-01-0.187D+00 0.891D+00-0.177D+01 Coeff: 0.209D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=7.56D-04 DE=-4.82D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.214635577283431 Delta-E= -0.000001373524 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.214635577283431 IErMin= 8 ErrMin= 9.92D-06 ErrMax= 9.92D-06 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03-0.294D-04-0.115D-01 0.579D-01-0.185D+00 0.446D+00 Coeff-Com: -0.107D+01 0.176D+01 Coeff: 0.384D-03-0.294D-04-0.115D-01 0.579D-01-0.185D+00 0.446D+00 Coeff: -0.107D+01 0.176D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=6.26D-05 MaxDP=3.50D-04 DE=-1.37D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.214635316811823 Delta-E= -0.000000260472 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.214635316811823 IErMin= 9 ErrMin= 3.49D-06 ErrMax= 3.49D-06 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 9.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-03 0.130D-02 0.169D-02-0.248D-01 0.886D-01-0.186D+00 Coeff-Com: 0.371D+00-0.872D+00 0.162D+01 Coeff: -0.468D-03 0.130D-02 0.169D-02-0.248D-01 0.886D-01-0.186D+00 Coeff: 0.371D+00-0.872D+00 0.162D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.14D-04 DE=-2.60D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.214635290365393 Delta-E= -0.000000026446 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.214635290365393 IErMin=10 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.936D-03-0.124D-02 0.176D-01-0.587D-01 0.117D+00 Coeff-Com: -0.188D+00 0.352D+00-0.790D+00 0.155D+01 Coeff: 0.353D-03-0.936D-03-0.124D-02 0.176D-01-0.587D-01 0.117D+00 Coeff: -0.188D+00 0.352D+00-0.790D+00 0.155D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=2.64D-05 DE=-2.64D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.214635288989101 Delta-E= -0.000000001376 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.214635288989101 IErMin=11 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 8.75D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-04 0.261D-04 0.123D-02-0.825D-02 0.248D-01-0.484D-01 Coeff-Com: 0.771D-01-0.139D+00 0.312D+00-0.780D+00 0.156D+01 Coeff: -0.316D-04 0.261D-04 0.123D-02-0.825D-02 0.248D-01-0.484D-01 Coeff: 0.771D-01-0.139D+00 0.312D+00-0.780D+00 0.156D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=6.15D-06 DE=-1.38D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.214635288903480 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.214635288903480 IErMin=12 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 6.50D-13 BMatP= 8.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-04-0.132D-03-0.227D-03 0.292D-02-0.942D-02 0.187D-01 Coeff-Com: -0.291D-01 0.525D-01-0.120D+00 0.310D+00-0.816D+00 0.159D+01 Coeff: 0.504D-04-0.132D-03-0.227D-03 0.292D-02-0.942D-02 0.187D-01 Coeff: -0.291D-01 0.525D-01-0.120D+00 0.310D+00-0.816D+00 0.159D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.31D-06 DE=-8.56D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.214635288897455 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.214635288897455 IErMin=13 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 6.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.321D-04 0.893D-04-0.101D-02 0.317D-02-0.637D-02 Coeff-Com: 0.993D-02-0.181D-01 0.420D-01-0.110D+00 0.313D+00-0.779D+00 Coeff-Com: 0.155D+01 Coeff: -0.125D-04 0.321D-04 0.893D-04-0.101D-02 0.317D-02-0.637D-02 Coeff: 0.993D-02-0.181D-01 0.420D-01-0.110D+00 0.313D+00-0.779D+00 Coeff: 0.155D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=2.19D-07 DE=-6.03D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.214635288897014 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.24D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.214635288897014 IErMin=14 ErrMin= 6.24D-09 ErrMax= 6.24D-09 EMaxC= 1.00D-01 BMatC= 2.52D-15 BMatP= 3.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-05-0.145D-04 0.132D-04 0.955D-04-0.365D-03 0.837D-03 Coeff-Com: -0.131D-02 0.243D-02-0.593D-02 0.164D-01-0.520D-01 0.164D+00 Coeff-Com: -0.559D+00 0.143D+01 Coeff: 0.481D-05-0.145D-04 0.132D-04 0.955D-04-0.365D-03 0.837D-03 Coeff: -0.131D-02 0.243D-02-0.593D-02 0.164D-01-0.520D-01 0.164D+00 Coeff: -0.559D+00 0.143D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=5.49D-08 DE=-4.41D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.214635288897085 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.51D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.214635288897014 IErMin=15 ErrMin= 1.51D-09 ErrMax= 1.51D-09 EMaxC= 1.00D-01 BMatC= 1.73D-16 BMatP= 2.52D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-06 0.229D-05-0.682D-05 0.996D-05-0.217D-04-0.455D-05 Coeff-Com: 0.170D-04-0.641D-04 0.315D-03-0.129D-02 0.659D-02-0.324D-01 Coeff-Com: 0.172D+00-0.677D+00 0.153D+01 Coeff: -0.693D-06 0.229D-05-0.682D-05 0.996D-05-0.217D-04-0.455D-05 Coeff: 0.170D-04-0.641D-04 0.315D-03-0.129D-02 0.659D-02-0.324D-01 Coeff: 0.172D+00-0.677D+00 0.153D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=2.74D-09 MaxDP=1.40D-08 DE= 7.11D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.74D-09 MaxDP=1.40D-08 DE= 7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.214635288897 A.U. after 16 cycles Convg = 0.2743D-08 -V/T = 1.0043 KE=-4.942642740962D+01 PE=-1.684473167879D+02 EE= 9.876736251407D+01 Leave Link 502 at Thu May 7 18:01:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:01:15 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: 0.214635288897 ONIOM: gridpoint 2 method: high system: model energy: -230.558429790661 ONIOM: gridpoint 3 method: low system: real energy: 0.138772982449 ONIOM: extrapolated energy = -230.634292097109 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1286) and UGrDif(L=0.1824) is 79.01 degs Angle of Force (L=0.1061) and UGrDif(L=0.1824) is 83.48 degs Angle of Force (L=0.1061) and DerCp (L=0.1286) is 72.62 degs Conical Intersection: SCoef= 0.11775528 EDif= -0.01073862 (' Scaled Projected Gradient of iVec State. ') -0.0038814372 -0.0011130721 -0.0012012184 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0123650225 0.0131256207 0.0079150896 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0449176627 -0.0153246272 -0.0010330384 0.0280217394 0.0093487631 0.0047620714 0.0373030036 0.0276086802 0.0183248111 -0.0189935435 -0.0117919488 -0.0204780191 -0.0012710790 -0.0038328675 0.0000322759 -0.0270287485 -0.0380554257 -0.0248871369 -0.0026099015 -0.0017394149 -0.0035511354 0.0133865126 0.0185477747 0.0178039294 0.0041554639 0.0007631455 0.0014459185 0.0034706304 0.0024633719 0.0008664522 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:01:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003881437 0.001113072 0.001201218 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.012365023 -0.013125621 -0.007915090 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.044917663 0.015324627 0.001033038 32 6 -0.028021739 -0.009348763 -0.004762071 33 6 -0.037303004 -0.027608680 -0.018324811 34 6 0.018993543 0.011791949 0.020478019 35 1 0.001271079 0.003832868 -0.000032276 36 6 0.027028748 0.038055426 0.024887137 37 1 0.002609902 0.001739415 0.003551135 38 6 -0.013386513 -0.018547775 -0.017803929 39 1 -0.004155464 -0.000763146 -0.001445918 40 1 -0.003470630 -0.002463372 -0.000866452 ------------------------------------------------------------------- Cartesian Forces: Max 0.044917663 RMS 0.009433529 Leave Link 716 at Thu May 7 18:01:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033766971 RMS 0.003517276 Search for a local minimum. Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.00375 0.00653 0.00728 0.00749 0.00817 Eigenvalues --- 0.00863 0.00922 0.01120 0.01169 0.01275 Eigenvalues --- 0.01528 0.01587 0.01713 0.01793 0.01906 Eigenvalues --- 0.02771 0.02867 0.03543 0.03659 0.03850 Eigenvalues --- 0.03984 0.04045 0.04340 0.04511 0.04833 Eigenvalues --- 0.04956 0.05069 0.05124 0.05165 0.05169 Eigenvalues --- 0.05181 0.05288 0.05433 0.05884 0.06460 Eigenvalues --- 0.06506 0.06939 0.07319 0.07528 0.08010 Eigenvalues --- 0.08081 0.08161 0.08324 0.08447 0.08554 Eigenvalues --- 0.08694 0.08974 0.09209 0.09393 0.09883 Eigenvalues --- 0.11837 0.12001 0.12112 0.12196 0.12250 Eigenvalues --- 0.12393 0.12525 0.12674 0.13852 0.14296 Eigenvalues --- 0.15454 0.15906 0.15920 0.16118 0.18094 Eigenvalues --- 0.19485 0.20361 0.21838 0.21893 0.21916 Eigenvalues --- 0.21936 0.22488 0.23929 0.26831 0.27794 Eigenvalues --- 0.29759 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31256 0.31311 0.31314 Eigenvalues --- 0.31325 0.31327 0.31339 0.31341 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31541 0.31730 0.31967 Eigenvalues --- 0.32026 0.32473 0.32760 0.33172 0.33629 Eigenvalues --- 0.34679 0.36287 0.36463 0.36786 0.37014 Eigenvalues --- 0.37629 0.39417 0.49170 0.505711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 54.89 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.02602288 RMS(Int)= 0.00046592 Iteration 2 RMS(Cart)= 0.00056549 RMS(Int)= 0.00026353 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00026353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84758 0.00027 0.00000 0.00048 0.00051 2.84809 R4 2.82585 -0.00246 0.00000 -0.00449 -0.00444 2.82141 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.83042 -0.00024 0.00000 -0.00043 -0.00044 2.82998 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80984 -0.00060 0.00000 -0.00090 -0.00093 2.80891 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84582 -0.00025 0.00000 -0.00047 -0.00048 2.84534 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R16 2.82548 -0.00066 0.00000 -0.00104 -0.00108 2.82441 R17 2.11921 0.00000 0.00000 0.00000 0.00000 2.11922 R18 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.84190 -0.00042 0.00000 -0.00073 -0.00077 2.84113 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11984 R22 2.81655 -0.00057 0.00000 -0.00086 -0.00089 2.81565 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.84044 -0.00040 0.00000 -0.00069 -0.00073 2.83971 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88230 0.00011 0.00000 0.00023 0.00023 2.88252 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.90868 -0.01890 0.00000 -0.04198 -0.04193 2.86675 R32 2.70752 0.01063 0.00000 0.01644 0.01662 2.72414 R33 2.72619 0.00868 0.00000 0.01425 0.01445 2.74064 R34 2.83784 -0.01340 0.00000 -0.03132 -0.03138 2.80646 R35 2.03705 0.00022 0.00000 0.00062 0.00062 2.03768 R36 2.92736 -0.03377 0.00000 -0.09157 -0.09141 2.83595 R37 2.03446 0.00086 0.00000 0.00150 0.00150 2.03596 R38 2.59857 0.01141 0.00000 0.01826 0.01798 2.61655 R39 2.02882 0.00024 0.00000 0.00032 0.00032 2.02914 R40 2.60347 0.01168 0.00000 0.01742 0.01727 2.62074 R41 2.02567 0.00076 0.00000 0.00104 0.00104 2.02670 A1 1.88574 0.00029 0.00000 -0.00096 -0.00094 1.88480 A2 1.85407 -0.00073 0.00000 -0.00063 -0.00067 1.85340 A3 1.91714 -0.00058 0.00000 -0.00016 -0.00021 1.91693 A4 1.89997 -0.00063 0.00000 -0.00214 -0.00219 1.89778 A5 1.88210 -0.00084 0.00000 -0.00266 -0.00272 1.87938 A6 2.02098 0.00240 0.00000 0.00619 0.00635 2.02733 A7 1.89794 -0.00002 0.00000 0.00102 0.00100 1.89894 A8 1.91810 -0.00030 0.00000 -0.00196 -0.00199 1.91611 A9 1.91450 0.00053 0.00000 0.00215 0.00223 1.91674 A10 1.88279 0.00009 0.00000 -0.00034 -0.00033 1.88246 A11 1.94642 -0.00004 0.00000 0.00111 0.00108 1.94751 A12 1.90381 -0.00026 0.00000 -0.00206 -0.00209 1.90172 A13 1.91001 -0.00003 0.00000 0.00021 0.00021 1.91023 A14 1.90299 0.00016 0.00000 -0.00009 -0.00009 1.90290 A15 1.96655 -0.00023 0.00000 -0.00027 -0.00028 1.96627 A16 1.87448 -0.00004 0.00000 0.00003 0.00003 1.87451 A17 1.89314 0.00021 0.00000 0.00089 0.00090 1.89404 A18 1.91443 -0.00007 0.00000 -0.00075 -0.00075 1.91368 A19 1.91570 -0.00006 0.00000 -0.00041 -0.00042 1.91528 A20 1.88966 -0.00007 0.00000 0.00041 0.00041 1.89007 A21 1.98072 0.00022 0.00000 0.00003 0.00004 1.98076 A22 1.85769 0.00003 0.00000 0.00002 0.00003 1.85771 A23 1.93250 -0.00016 0.00000 -0.00044 -0.00044 1.93206 A24 1.88267 0.00002 0.00000 0.00043 0.00043 1.88310 A25 1.91214 0.00059 0.00000 0.00198 0.00202 1.91416 A26 1.94099 0.00032 0.00000 -0.00048 -0.00046 1.94053 A27 1.92175 -0.00152 0.00000 -0.00324 -0.00334 1.91841 A28 1.84881 -0.00025 0.00000 0.00052 0.00051 1.84931 A29 1.90390 0.00043 0.00000 0.00151 0.00154 1.90544 A30 1.93459 0.00050 0.00000 -0.00004 -0.00002 1.93457 A31 1.92721 0.00049 0.00000 0.00221 0.00226 1.92947 A32 1.91725 0.00011 0.00000 -0.00089 -0.00087 1.91639 A33 1.91182 -0.00098 0.00000 -0.00297 -0.00310 1.90872 A34 1.84739 -0.00016 0.00000 0.00046 0.00044 1.84783 A35 1.92943 0.00045 0.00000 0.00225 0.00230 1.93173 A36 1.93006 0.00014 0.00000 -0.00091 -0.00089 1.92917 A37 1.92474 0.00007 0.00000 -0.00099 -0.00101 1.92373 A38 1.90662 0.00023 0.00000 0.00121 0.00121 1.90783 A39 1.94251 -0.00050 0.00000 -0.00047 -0.00043 1.94208 A40 1.86805 -0.00008 0.00000 0.00007 0.00008 1.86813 A41 1.90489 -0.00004 0.00000 -0.00123 -0.00125 1.90365 A42 1.91555 0.00034 0.00000 0.00144 0.00144 1.91698 A43 1.91013 0.00007 0.00000 0.00036 0.00039 1.91053 A44 1.90416 -0.00007 0.00000 0.00004 0.00006 1.90423 A45 1.95708 0.00000 0.00000 -0.00091 -0.00100 1.95607 A46 1.87166 0.00000 0.00000 0.00014 0.00012 1.87178 A47 1.90952 0.00008 0.00000 0.00074 0.00078 1.91031 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0.93200 -0.00017 0.00000 -0.00443 -0.00444 0.92755 D63 3.04992 -0.00032 0.00000 -0.00542 -0.00545 3.04447 D64 3.04390 0.00010 0.00000 -0.00245 -0.00246 3.04144 D65 -1.19633 0.00010 0.00000 -0.00206 -0.00205 -1.19838 D66 0.92159 -0.00006 0.00000 -0.00304 -0.00306 0.91853 D67 1.00178 0.00002 0.00000 -0.00265 -0.00265 0.99913 D68 3.04473 0.00002 0.00000 -0.00226 -0.00224 3.04249 D69 -1.12053 -0.00013 0.00000 -0.00324 -0.00325 -1.12378 D70 0.50506 0.00017 0.00000 0.00017 0.00017 0.50523 D71 2.53698 0.00017 0.00000 -0.00030 -0.00030 2.53668 D72 -1.64378 0.00012 0.00000 -0.00143 -0.00141 -1.64519 D73 -1.61760 0.00003 0.00000 -0.00021 -0.00020 -1.61780 D74 0.41432 0.00002 0.00000 -0.00068 -0.00067 0.41365 D75 2.51675 -0.00002 0.00000 -0.00180 -0.00179 2.51496 D76 2.62002 0.00003 0.00000 -0.00061 -0.00062 2.61939 D77 -1.63124 0.00002 0.00000 -0.00108 -0.00109 -1.63234 D78 0.47118 -0.00002 0.00000 -0.00220 -0.00221 0.46897 D79 3.11525 0.00029 0.00000 0.00909 0.00909 3.12433 D80 -1.15797 0.00008 0.00000 0.00726 0.00725 -1.15073 D81 0.88037 0.00047 0.00000 0.00961 0.00959 0.88996 D82 0.94887 0.00011 0.00000 0.00739 0.00739 0.95626 D83 2.95884 -0.00011 0.00000 0.00556 0.00555 2.96439 D84 -1.28601 0.00028 0.00000 0.00790 0.00790 -1.27811 D85 -1.05889 0.00011 0.00000 0.00782 0.00782 -1.05108 D86 0.95107 -0.00011 0.00000 0.00599 0.00598 0.95705 D87 2.98941 0.00028 0.00000 0.00833 0.00833 2.99774 D88 1.50038 0.00414 0.00000 0.02325 0.02351 1.52389 D89 -2.79836 -0.00412 0.00000 -0.05371 -0.05400 -2.85236 D90 -0.52512 0.00396 0.00000 0.02259 0.02285 -0.50226 D91 1.45932 -0.00429 0.00000 -0.05437 -0.05466 1.40467 D92 -2.74586 0.00434 0.00000 0.02567 0.02594 -2.71992 D93 -0.76142 -0.00391 0.00000 -0.05129 -0.05157 -0.81299 D94 -2.93754 0.00329 0.00000 0.00683 0.00689 -2.93065 D95 0.38969 -0.00020 0.00000 -0.05157 -0.05083 0.33885 D96 1.11258 0.00446 0.00000 0.04992 0.04942 1.16199 D97 -1.84338 0.00097 0.00000 -0.00848 -0.00831 -1.85169 D98 2.92057 -0.00311 0.00000 -0.01704 -0.01699 2.90357 D99 -0.51166 0.00254 0.00000 0.08703 0.08619 -0.42547 D100 -1.10349 -0.00696 0.00000 -0.06582 -0.06572 -1.16922 D101 1.74747 -0.00131 0.00000 0.03824 0.03746 1.78493 D102 -0.63645 -0.00426 0.00000 -0.01734 -0.01713 -0.65358 D103 2.40656 -0.00230 0.00000 0.02470 0.02511 2.43167 D104 2.33004 -0.00173 0.00000 0.03485 0.03526 2.36530 D105 -0.91014 0.00023 0.00000 0.07690 0.07750 -0.83264 D106 0.64772 0.00493 0.00000 0.03276 0.03275 0.68047 D107 -2.42148 0.00362 0.00000 -0.00328 -0.00339 -2.42487 D108 -2.22437 0.00121 0.00000 -0.05855 -0.05948 -2.28385 D109 0.98962 -0.00010 0.00000 -0.09459 -0.09561 0.89400 D110 3.11743 -0.00022 0.00000 -0.00511 -0.00526 3.11217 D111 -0.08031 -0.00172 0.00000 -0.03326 -0.03289 -0.11320 D112 0.08180 -0.00272 0.00000 -0.05166 -0.05144 0.03035 D113 -3.11595 -0.00423 0.00000 -0.07980 -0.07907 3.08817 D114 -3.12966 0.00090 0.00000 0.00128 0.00152 -3.12814 D115 0.06773 0.00244 0.00000 0.02932 0.02909 0.09681 D116 -0.06698 0.00272 0.00000 0.04180 0.04152 -0.02546 D117 3.13041 0.00426 0.00000 0.06985 0.06909 -3.08369 Item Value Threshold Converged? Maximum Force 0.033767 0.000450 NO RMS Force 0.003517 0.000300 NO Maximum Displacement 0.113643 0.001800 NO RMS Displacement 0.026266 0.001200 NO Predicted change in Energy=-8.188786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 18:01:15 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551016 4.529860 1.310415 2 1 0 2.204823 3.674312 1.951956 3 1 0 1.645781 4.989899 0.826792 4 6 0 3.419031 3.925613 0.236673 5 1 0 3.710524 4.730899 -0.488518 6 1 0 2.839101 3.147653 -0.327665 7 6 0 4.620370 3.281950 0.857300 8 1 0 4.353298 2.897677 1.877434 9 1 0 4.924642 2.399456 0.235481 10 6 0 5.766970 4.218382 0.990775 11 1 0 5.441465 5.140698 1.546046 12 1 0 6.067601 4.555553 -0.036076 13 6 0 6.973325 3.600410 1.646460 14 1 0 7.487116 2.915239 0.922401 15 1 0 6.677289 2.960877 2.519280 16 6 0 7.926587 4.670633 2.070465 17 1 0 8.943433 4.238529 2.262658 18 1 0 8.060291 5.411763 1.238870 19 6 0 7.396999 5.350327 3.302518 20 1 0 6.272437 5.357821 3.289375 21 1 0 7.711205 4.770642 4.210044 22 6 0 7.892058 6.752158 3.401621 23 1 0 9.007300 6.747139 3.520792 24 1 0 7.662120 7.291455 2.444549 25 6 0 7.269128 7.491049 4.552336 26 1 0 7.002496 6.772294 5.371903 27 1 0 8.039288 8.192821 4.969845 28 6 0 6.030645 8.320281 4.227877 29 1 0 5.727700 8.761095 5.217310 30 1 0 6.311225 9.169177 3.546845 31 6 0 5.142823 7.338837 3.486335 32 6 0 4.231161 6.464011 4.180331 33 6 0 4.025000 7.812916 2.693212 34 6 0 3.572361 5.337091 3.472097 35 1 0 3.912799 6.667971 5.190163 36 6 0 3.347721 6.883521 1.729011 37 1 0 3.542599 8.757875 2.880548 38 6 0 3.190534 5.575663 2.162724 39 1 0 3.470838 4.393096 3.973651 40 1 0 3.057964 7.256712 0.766205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124004 0.000000 3 H 1.124712 1.819145 0.000000 4 C 1.507145 2.116518 2.150664 0.000000 5 H 2.149660 3.056047 2.461764 1.122211 0.000000 6 H 2.162590 2.424118 2.480050 1.122505 1.814365 7 C 2.458621 2.680875 3.430189 1.497563 2.176809 8 H 2.496748 2.285752 3.579369 2.149791 3.061305 9 H 3.365740 3.459619 4.220304 2.143833 2.726515 10 C 3.246775 3.729447 4.195989 2.483385 2.584560 11 H 2.963671 3.576437 3.866172 2.698357 2.702507 12 H 3.765644 4.432822 4.526112 2.736082 2.406504 13 C 4.531404 4.778849 5.566440 3.837481 4.059803 14 H 5.207940 5.434960 6.199559 4.247398 4.421533 15 H 4.577029 4.564406 5.683090 4.093562 4.580559 16 C 5.430861 5.809069 6.410707 4.922997 4.932262 17 H 6.469516 6.769324 7.475426 5.892499 5.932515 18 H 5.579873 6.149287 6.441561 4.975373 4.729473 19 C 5.303319 5.620653 6.271812 5.220483 5.324071 20 H 4.295437 4.600910 5.254105 4.417254 4.607483 21 H 5.923966 6.051540 6.948657 5.909696 6.171184 22 C 6.151300 6.627165 6.982212 6.165568 6.058374 23 H 7.175354 7.627399 8.033523 7.069314 6.942307 24 H 5.919126 6.565703 6.641583 5.848710 5.547471 25 C 6.445097 6.853951 7.194266 6.794154 6.759608 26 H 6.429609 6.656666 7.247714 6.878619 7.024878 27 H 7.545187 7.972802 8.264414 7.871389 7.779256 28 C 5.914956 6.434420 6.471928 6.485626 6.364826 29 H 6.577120 6.996325 7.082417 7.315640 7.271035 30 H 6.376838 7.042709 6.828720 6.842294 6.538051 31 C 4.398005 4.941144 4.981966 5.018153 4.965106 32 C 3.847109 4.105377 4.483684 4.759775 5.007284 33 C 3.855284 4.581544 4.136863 4.638201 4.440848 34 C 2.523418 2.635493 3.290881 3.533235 4.009119 35 H 4.634481 4.729181 5.195604 5.683431 6.003380 36 C 2.519857 3.413933 2.701185 3.313816 3.111726 37 H 4.617864 5.338028 4.691852 5.509637 5.253127 38 C 1.493023 2.152018 2.124640 2.546477 2.830742 39 H 2.820922 2.491324 3.686425 3.766461 4.481352 40 H 2.826462 3.868778 2.671399 3.392196 2.894805 6 7 8 9 10 6 H 0.000000 7 C 2.143618 0.000000 8 H 2.686585 1.122348 0.000000 9 H 2.286135 1.121623 1.808499 0.000000 10 C 3.384842 1.486409 2.128119 2.142073 0.000000 11 H 3.775622 2.145579 2.514969 3.082061 1.124698 12 H 3.534179 2.124774 3.057598 2.455373 1.121823 13 C 4.603690 2.502116 2.722448 2.762292 1.505691 14 H 4.818788 2.890838 3.276157 2.702622 2.159111 15 H 4.782433 2.663866 2.411824 2.933037 2.178607 16 C 5.826920 3.785667 3.993623 4.187730 2.456462 17 H 6.720316 4.645315 4.797460 4.862337 3.421697 18 H 5.902630 4.063835 4.524399 4.462407 2.597120 19 C 6.229320 4.238743 4.160585 4.922084 3.046711 20 H 5.454871 3.599104 3.424760 4.460353 2.614838 21 H 6.852904 4.796911 4.497177 5.402279 3.801149 22 C 7.241022 5.405539 5.450045 6.146221 4.092457 23 H 8.112558 6.192486 6.259290 6.809091 4.826525 24 H 6.936697 5.277094 5.529485 6.025398 3.892149 25 C 7.893328 6.195621 6.062692 7.075039 5.064735 26 H 7.934542 6.183742 5.851685 7.058472 5.219509 27 H 8.975482 7.260763 7.154585 8.104216 6.065690 28 C 7.595722 6.223700 6.143510 7.226247 5.232010 29 H 8.402469 7.089210 6.886467 8.119975 6.204949 30 H 7.957777 6.689699 6.778799 7.662693 5.598221 31 C 6.117169 4.862418 4.789135 5.917191 4.044084 32 C 5.766982 4.617307 4.246998 5.706432 4.192234 33 C 5.683021 4.924904 4.993280 6.012932 4.342053 34 C 4.446291 3.486989 3.017210 4.575375 3.496395 35 H 6.632638 5.544321 5.038187 6.617622 5.203200 36 C 4.294801 3.918013 4.113412 4.982384 3.674333 37 H 6.500933 5.936403 6.000449 7.023954 5.396857 38 C 3.495822 3.001613 2.933431 4.099962 3.139059 39 H 4.522338 3.502529 2.721973 4.479069 3.768328 40 H 4.257795 4.271784 4.681229 5.230592 4.076836 11 12 13 14 15 11 H 0.000000 12 H 1.799319 0.000000 13 C 2.174664 2.136249 0.000000 14 H 3.086468 2.371567 1.121474 0.000000 15 H 2.688134 3.073200 1.121809 1.791069 0.000000 16 C 2.582983 2.811864 1.494611 2.143033 2.164589 17 H 3.686627 3.695279 2.160607 2.380808 2.614127 18 H 2.650675 2.515828 2.151424 2.580953 3.091761 19 C 2.636901 3.680376 2.446270 3.406279 2.615515 20 H 1.943412 3.426983 2.505774 3.611678 2.549959 21 H 3.519310 4.558205 2.913052 3.781711 2.683824 22 C 3.470644 4.468946 3.722657 4.586117 4.077745 23 H 4.381262 5.108443 4.189520 4.872993 4.557165 24 H 3.219374 4.022579 3.838644 4.636682 4.441776 25 C 4.231109 5.578021 4.865047 5.844825 5.000605 26 H 4.442534 5.918970 4.892916 5.908452 4.771804 27 H 5.271294 6.494344 5.768137 6.673798 5.935785 28 C 4.201083 5.688219 5.461642 6.500920 5.662214 29 H 5.164048 6.737966 6.398064 7.464304 6.467118 30 H 4.581301 5.846554 5.921233 6.883470 6.303402 31 C 2.947155 4.583586 4.551012 5.624739 4.738809 32 C 3.186762 4.979238 4.705334 5.814562 4.584166 33 C 3.234673 4.715044 5.247238 6.253739 5.532374 34 C 2.691058 4.375421 4.232678 5.262283 4.024280 35 H 4.236622 6.034820 5.597729 6.713608 5.340277 36 C 2.730325 3.991580 4.891894 5.790723 5.205543 37 H 4.297739 5.704546 6.316035 7.316417 6.600150 38 C 2.374063 3.762029 4.298564 5.203544 4.372836 39 H 3.214894 4.779904 4.279203 5.255918 3.801022 40 H 3.281272 4.122842 5.428944 6.204044 5.884469 16 17 18 19 20 16 C 0.000000 17 H 1.121441 0.000000 18 H 1.121919 1.790129 0.000000 19 C 1.503464 2.169991 2.168496 0.000000 20 H 2.166606 3.072651 2.721011 1.124664 0.000000 21 H 2.152718 2.365131 3.059539 1.121769 1.806229 22 C 2.471016 2.953127 2.549991 1.489978 2.140081 23 H 2.753774 2.807152 2.808420 2.142848 3.076237 24 H 2.660562 3.315901 2.268357 2.138779 2.526636 25 C 3.814012 4.315647 3.991043 2.482153 2.671914 26 H 4.021247 4.455851 4.477940 2.541649 2.621191 27 H 4.563433 4.876758 4.653483 3.357423 3.739381 28 C 4.644239 5.385826 4.638222 3.397622 3.116957 29 H 5.609779 6.286853 5.699736 4.252802 3.949170 30 H 5.002598 5.734888 4.743853 3.977714 3.820239 31 C 4.107717 5.055090 4.156480 3.011522 2.288939 32 C 4.617783 5.552995 4.941828 3.468916 2.486819 33 C 5.048181 6.095293 4.915711 4.219712 3.381400 34 C 4.622555 5.614089 5.013421 3.828418 2.706331 35 H 5.461901 6.307119 5.864509 4.176007 3.301118 36 C 5.097006 6.212307 4.961313 4.606871 3.649172 37 H 6.048234 7.069321 5.856715 5.161961 4.379443 38 C 4.822632 5.907094 4.959324 4.363972 3.288604 39 H 4.853127 5.735912 5.438730 4.096517 3.041033 40 H 5.665014 6.781412 5.352618 5.375352 4.506108 21 22 23 24 25 21 H 0.000000 22 C 2.147711 0.000000 23 H 2.462006 1.121603 0.000000 24 H 3.077967 1.122364 1.806679 0.000000 25 C 2.777267 1.502712 2.153770 2.153380 0.000000 26 H 2.420495 2.161883 2.728825 3.045330 1.122227 27 H 3.520831 2.134599 2.264244 2.707737 1.122473 28 C 3.927409 2.570324 3.440236 2.626871 1.525366 29 H 4.568653 3.466554 4.205945 3.686466 2.105044 30 H 4.663356 2.891729 3.624330 2.562384 2.178234 31 C 3.703507 2.812412 3.909665 2.726613 2.383422 32 C 3.870283 3.753876 4.829769 3.933076 3.228381 33 C 5.014410 4.072000 5.161791 3.682715 3.752906 34 C 4.242105 4.546115 5.615084 4.647743 4.412769 35 H 4.357565 4.363539 5.361624 4.688767 3.514146 36 C 5.446079 4.844160 5.938006 4.392316 4.870081 37 H 5.919702 4.817906 5.857981 4.394421 4.276301 38 C 5.027528 5.002333 6.086992 4.797754 5.100380 39 H 4.263699 5.043766 6.033159 5.320289 4.935504 40 H 6.300256 5.528875 6.575866 4.900642 5.667769 26 27 28 29 30 26 H 0.000000 27 H 1.804020 0.000000 28 C 2.156283 2.145090 0.000000 29 H 2.367347 2.393244 1.124754 0.000000 30 H 3.090912 2.442212 1.123901 1.815898 0.000000 31 C 2.708269 3.364461 1.517018 2.315421 2.172318 32 C 3.032356 4.256049 2.585758 2.931135 3.470720 33 C 4.138086 4.630539 2.575893 3.188934 2.791945 34 C 4.175511 5.509254 3.938754 4.406252 4.710822 35 H 3.096795 4.404727 2.853313 2.770518 3.835227 36 C 5.161435 5.850477 3.937854 4.621452 4.160661 37 H 4.703220 4.990458 2.863068 3.199240 2.877223 38 C 5.124628 6.183839 4.456906 5.090647 4.956596 39 H 4.481997 6.025035 4.694681 5.071443 5.573232 40 H 6.083292 6.584867 4.685209 5.403979 4.687557 31 32 33 34 35 31 C 0.000000 32 C 1.441555 0.000000 33 C 1.450283 2.018308 0.000000 34 C 2.544315 1.485112 2.634625 0.000000 35 H 2.205912 1.078292 2.749227 2.199747 0.000000 36 C 2.553017 2.639209 1.500722 2.340995 3.513594 37 H 2.222919 2.724953 1.077383 3.471683 3.136729 38 C 2.944854 2.437787 2.446028 1.384618 3.298513 39 H 3.422047 2.215738 3.693479 1.073774 2.617305 40 H 3.428190 3.696082 2.226629 3.357291 4.544090 36 37 38 39 40 36 C 0.000000 37 H 2.208443 0.000000 38 C 1.386833 3.281112 0.000000 39 H 3.354964 4.500147 2.180938 0.000000 40 H 1.072486 2.637955 2.189467 4.319546 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6950782 0.4783985 0.3193954 Leave Link 202 at Thu May 7 18:01:19 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 Thu May 7 18:01:19 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= 554.565976945 ECS= 6.516410387 EG= 0.725108817 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 561.807496148 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.2473476569 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 Thu May 7 18:01:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 18:01:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:01:19 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 Thu May 7 18:01:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.136518973199600 DIIS: error= 4.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.136518973199600 IErMin= 1 ErrMin= 4.11D-03 ErrMax= 4.11D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.86D-04 MaxDP=1.19D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.132936642674622 Delta-E= -0.003582330525 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.132936642674622 IErMin= 2 ErrMin= 1.37D-03 ErrMax= 1.37D-03 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: -0.499D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.493D+00 0.149D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.76D-04 MaxDP=8.03D-03 DE=-3.58D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.132098230566839 Delta-E= -0.000838412108 Rises=F Damp=F DIIS: error= 3.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.132098230566839 IErMin= 3 ErrMin= 3.37D-04 ErrMax= 3.37D-04 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 Coeff-Com: 0.249D+00-0.887D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.248D+00-0.884D+00 0.164D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=2.40D-03 DE=-8.38D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.132023029743436 Delta-E= -0.000075200823 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.132023029743436 IErMin= 4 ErrMin= 6.78D-05 ErrMax= 6.78D-05 EMaxC= 1.00D-01 BMatC= 6.65D-07 BMatP= 8.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.408D+00-0.878D+00 0.158D+01 Coeff: -0.111D+00 0.408D+00-0.878D+00 0.158D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=9.48D-04 DE=-7.52D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.132013580803118 Delta-E= -0.000009448940 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.132013580803118 IErMin= 5 ErrMin= 4.98D-05 ErrMax= 4.98D-05 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 6.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-01-0.916D-01 0.230D+00-0.766D+00 0.160D+01 Coeff: 0.241D-01-0.916D-01 0.230D+00-0.766D+00 0.160D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=7.73D-04 DE=-9.45D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.132008921168108 Delta-E= -0.000004659635 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.132008921168108 IErMin= 6 ErrMin= 3.71D-05 ErrMax= 3.71D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.103D-01 0.257D-01 0.207D-01-0.935D+00 0.190D+01 Coeff: 0.271D-02-0.103D-01 0.257D-01 0.207D-01-0.935D+00 0.190D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=5.38D-05 MaxDP=8.75D-04 DE=-4.66D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.132005286868207 Delta-E= -0.000003634300 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.132005286868207 IErMin= 7 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-02 0.197D-01-0.320D-01 0.584D-01-0.197D+00-0.402D+00 Coeff-Com: 0.156D+01 Coeff: -0.574D-02 0.197D-01-0.320D-01 0.584D-01-0.197D+00-0.402D+00 Coeff: 0.156D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=7.06D-04 DE=-3.63D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.132003350205650 Delta-E= -0.000001936663 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.132003350205650 IErMin= 8 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02 0.840D-02-0.127D-01 0.274D-01-0.624D-01-0.118D+00 Coeff-Com: -0.265D+00 0.143D+01 Coeff: -0.243D-02 0.840D-02-0.127D-01 0.274D-01-0.624D-01-0.118D+00 Coeff: -0.265D+00 0.143D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=5.05D-04 DE=-1.94D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.132002505613627 Delta-E= -0.000000844592 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.132002505613627 IErMin= 9 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.718D-02-0.127D-01 0.128D-01 0.108D-01 0.107D+00 Coeff-Com: -0.447D+00-0.999D-02 0.133D+01 Coeff: -0.200D-02 0.718D-02-0.127D-01 0.128D-01 0.108D-01 0.107D+00 Coeff: -0.447D+00-0.999D-02 0.133D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=2.98D-04 DE=-8.45D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.132002221879361 Delta-E= -0.000000283734 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.132002221879361 IErMin=10 ErrMin= 5.26D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.371D-02-0.783D-02 0.119D-01 0.822D-02 0.333D-01 Coeff-Com: -0.554D-01-0.242D+00-0.192D-01 0.127D+01 Coeff: -0.101D-02 0.371D-02-0.783D-02 0.119D-01 0.822D-02 0.333D-01 Coeff: -0.554D-01-0.242D+00-0.192D-01 0.127D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.59D-04 DE=-2.84D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.132002151716392 Delta-E= -0.000000070163 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.132002151716392 IErMin=11 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 4.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-03 0.219D-02-0.525D-02 0.669D-02-0.657D-02 0.381D-01 Coeff-Com: -0.284D-01-0.188D-01-0.153D+00 0.599D-02 0.116D+01 Coeff: -0.515D-03 0.219D-02-0.525D-02 0.669D-02-0.657D-02 0.381D-01 Coeff: -0.284D-01-0.188D-01-0.153D+00 0.599D-02 0.116D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=5.13D-05 DE=-7.02D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.132002141636690 Delta-E= -0.000000010080 Rises=F Damp=F DIIS: error= 8.83D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.132002141636690 IErMin=12 ErrMin= 8.83D-07 ErrMax= 8.83D-07 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.451D-03-0.763D-03 0.119D-02-0.221D-02-0.436D-03 Coeff-Com: 0.626D-02 0.205D-02 0.221D-01-0.888D-01-0.177D+00 0.124D+01 Coeff: -0.135D-03 0.451D-03-0.763D-03 0.119D-02-0.221D-02-0.436D-03 Coeff: 0.626D-02 0.205D-02 0.221D-01-0.888D-01-0.177D+00 0.124D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=8.64D-07 MaxDP=1.21D-05 DE=-1.01D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.132002140774262 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.132002140774262 IErMin=13 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-04-0.193D-03 0.404D-03-0.973D-03 0.715D-03 0.800D-03 Coeff-Com: -0.945D-03 0.110D-02-0.475D-02 0.169D-01 0.134D-01-0.324D+00 Coeff-Com: 0.130D+01 Coeff: 0.536D-04-0.193D-03 0.404D-03-0.973D-03 0.715D-03 0.800D-03 Coeff: -0.945D-03 0.110D-02-0.475D-02 0.169D-01 0.134D-01-0.324D+00 Coeff: 0.130D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=2.41D-06 DE=-8.62D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.132002140696613 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.132002140696613 IErMin=14 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04 0.868D-04-0.185D-03 0.429D-03-0.293D-03-0.350D-03 Coeff-Com: 0.480D-03-0.257D-03 0.163D-02-0.679D-02-0.532D-02 0.103D+00 Coeff-Com: -0.605D+00 0.151D+01 Coeff: -0.238D-04 0.868D-04-0.185D-03 0.429D-03-0.293D-03-0.350D-03 Coeff: 0.480D-03-0.257D-03 0.163D-02-0.679D-02-0.532D-02 0.103D+00 Coeff: -0.605D+00 0.151D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.27D-08 MaxDP=1.14D-06 DE=-7.76D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.132002140684790 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.132002140684790 IErMin=15 ErrMin= 3.81D-08 ErrMax= 3.81D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-05-0.135D-04 0.261D-04-0.888D-04 0.135D-03 0.424D-04 Coeff-Com: -0.214D-03 0.323D-04-0.634D-03 0.233D-02 0.162D-02-0.350D-01 Coeff-Com: 0.218D+00-0.773D+00 0.159D+01 Coeff: 0.388D-05-0.135D-04 0.261D-04-0.888D-04 0.135D-03 0.424D-04 Coeff: -0.214D-03 0.323D-04-0.634D-03 0.233D-02 0.162D-02-0.350D-01 Coeff: 0.218D+00-0.773D+00 0.159D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=4.80D-07 DE=-1.18D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.132002140683881 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.33D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.132002140683881 IErMin=16 ErrMin= 8.33D-09 ErrMax= 8.33D-09 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.52D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.398D-06-0.183D-05 0.804D-05 0.239D-04-0.755D-04 0.654D-04 Coeff-Com: -0.766D-04 0.165D-03-0.423D-03-0.198D-03 0.653D-02-0.430D-01 Coeff-Com: 0.182D+00-0.595D+00 0.145D+01 Coeff: 0.398D-06-0.183D-05 0.804D-05 0.239D-04-0.755D-04 0.654D-04 Coeff: -0.766D-04 0.165D-03-0.423D-03-0.198D-03 0.653D-02-0.430D-01 Coeff: 0.182D+00-0.595D+00 0.145D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.45D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.132002140684904 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.96D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.132002140683881 IErMin=16 ErrMin= 2.96D-09 ErrMax= 2.96D-09 EMaxC= 1.00D-01 BMatC= 1.38D-15 BMatP= 1.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.46D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.994D-07-0.504D-06-0.107D-05 0.134D-04-0.246D-04 0.147D-04 Coeff-Com: -0.137D-04 0.272D-04 0.267D-04-0.517D-03 0.385D-02-0.159D-01 Coeff-Com: 0.733D-01-0.466D+00 0.141D+01 Coeff: -0.994D-07-0.504D-06-0.107D-05 0.134D-04-0.246D-04 0.147D-04 Coeff: -0.137D-04 0.272D-04 0.267D-04-0.517D-03 0.385D-02-0.159D-01 Coeff: 0.733D-01-0.466D+00 0.141D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=4.48D-08 DE= 1.02D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=3.28D-09 MaxDP=4.48D-08 DE= 1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.132002140685 A.U. after 18 cycles Convg = 0.3283D-08 -V/T = 1.0009 KE=-1.435834826486D+02 PE=-1.095574211963D+03 EE= 5.900423490956D+02 Leave Link 502 at Thu May 7 18:01:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:01:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 18:01:20 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.4426022695 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 18:01:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.799D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 18:01:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:01:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.901375385692 Leave Link 401 at Thu May 7 18:01:21 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 18:01:27 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000397 CU -0.000968 UV -0.000750 TOTAL -230.564473 ITN= 1 MaxIt= 64 E= -230.5623572956 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5649531688 DE=-2.60D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5653335889 DE=-3.80D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5654562477 DE=-1.23D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5654785404 DE=-2.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5654763217 DE= 2.22D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5654714193 DE= 4.90D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5654649075 DE= 6.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5654607994 DE= 4.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5654578323 DE= 2.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5654559075 DE= 1.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5654546409 DE= 1.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5654538289 DE= 8.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5654533077 DE= 5.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5654529760 DE= 3.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5654527646 DE= 2.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5654526302 DE= 1.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5654525446 DE= 8.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5654524900 DE= 5.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5654524551 DE= 3.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5654524327 DE= 2.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5654524183 DE= 1.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5654524089 DE= 9.32D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5706524939 ( 3) 0.8319767 ( 29)-0.2413189 ( 26) 0.2254597 ( 12)-0.2148635 ( 7) 0.1815811 ( 14)-0.1800532 ( 55) 0.1206966 ( 2)-0.0884100 ( 110)-0.0764975 ( 66) 0.0723012 ( 13) 0.0709843 ( 44)-0.0630540 ( 60) 0.0585054 ( 57)-0.0572192 ( 75)-0.0560417 ( 40)-0.0545740 ( 8)-0.0473921 ( 34) 0.0458698 ( 124)-0.0457759 ( 119) 0.0414286 ( 50) 0.0377173 ( 103) 0.0343681 ( 88) 0.0340652 ( 74) 0.0333473 ( 21)-0.0323706 ( 98)-0.0291677 ( 157) 0.0286729 ( 22)-0.0277916 ( 146) 0.0267049 ( 130)-0.0250778 ( 158) 0.0250041 ( 72) 0.0248609 ( 67)-0.0242988 ( 108)-0.0240076 ( 30) 0.0228305 ( 10) 0.0227436 ( 51)-0.0218778 ( 35)-0.0217141 ( 27) 0.0214242 ( 92) 0.0213769 ( 85)-0.0206998 ( 141)-0.0203556 ( 97)-0.0200559 ( 83) 0.0198534 ( 143)-0.0194149 ( 100)-0.0190483 ( 122)-0.0190104 ( 149)-0.0185819 ( 117) 0.0185487 ( 17)-0.0174311 ( ( 2) EIGENVALUE -230.5654524029 ( 2) 0.8496076 ( 8) 0.2493778 ( 5)-0.2342170 ( 24)-0.1476492 ( 79)-0.1294595 ( 35) 0.1265233 ( 51) 0.1263444 ( 61)-0.1080021 ( 28) 0.0901504 ( 90)-0.0875158 ( 3) 0.0844804 ( 107)-0.0692473 ( 46) 0.0672428 ( 63) 0.0654774 ( 59)-0.0621532 ( 38) 0.0613007 ( 36)-0.0584263 ( 42) 0.0564520 ( 16)-0.0453138 ( 37)-0.0396235 ( 53) 0.0387205 ( 4)-0.0374635 ( 12)-0.0370288 ( 26) 0.0359708 ( 120)-0.0351370 ( 150)-0.0323667 ( 112) 0.0322653 ( 47)-0.0294341 ( 134)-0.0266784 ( 48)-0.0260101 ( 126) 0.0259234 ( 105)-0.0256845 ( 29)-0.0255038 ( 62)-0.0253742 ( 43)-0.0251532 ( 125)-0.0247589 ( 128) 0.0238902 ( 58)-0.0220634 ( 14)-0.0217710 ( 174) 0.0210444 ( 129)-0.0206718 ( 52) 0.0194446 ( 93) 0.0182427 ( 170) 0.0181053 ( 23) 0.0170062 ( 25) 0.0169658 ( 132)-0.0167799 ( 64) 0.0166369 ( 76) 0.0161913 ( 153) 0.0159669 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.179870D+01 2 -0.103009D-01 0.191382D+01 3 -0.394011D+00 -0.400046D-01 0.102459D+01 4 -0.581041D-01 -0.169327D-03 0.194552D+00 0.977577D+00 5 0.949412D-01 -0.192645D-01 0.309864D-01 -0.387264D+00 0.194609D+00 6 0.569233D-01 -0.672504D-03 -0.330306D-01 0.190537D-01 0.163932D-02 6 6 0.906993D-01 Density Matrix for State 1 1 2 3 4 5 1 0.173078D+01 2 0.103009D-01 0.193406D+01 3 0.394011D+00 0.400045D-01 0.277540D+00 4 0.581042D-01 0.169315D-03 -0.194552D+00 0.177146D+01 5 -0.949412D-01 0.192644D-01 -0.309864D-01 0.387264D+00 0.213883D+00 6 -0.569233D-01 0.672482D-03 0.330306D-01 -0.190537D-01 -0.163931D-02 6 6 0.722748D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.176474D+01 2 0.162921D-07 0.192394D+01 3 0.613535D-07 -0.392023D-07 0.651065D+00 4 0.287317D-07 -0.600841D-08 0.669590D-07 0.137452D+01 5 -0.264272D-07 -0.367860D-07 -0.282447D-08 -0.517261D-08 0.204246D+00 6 -0.255503D-07 -0.113978D-07 0.206980D-07 0.670259D-08 0.178670D-09 6 6 0.814871D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 18:04:47 2009, MaxMem= 157286400 cpu: 200.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:04:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:04:48 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0052001 Derivative Coupling 0.0000152616 0.0005765650 -0.0006601438 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001286128 0.0009098411 -0.0016658154 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0091923530 0.0357306026 -0.0445144921 -0.0299244419 -0.0469303685 -0.0079933882 0.0256250383 0.0109907338 0.0611771525 0.0186022675 0.0111412979 0.0409072384 -0.0017070061 0.0048261257 -0.0044558933 -0.0134197714 -0.0469109440 -0.0082027238 -0.0036336060 0.0010957441 -0.0004003201 -0.0065724499 0.0289397230 -0.0324676613 -0.0065479428 0.0011260591 0.0013136727 0.0084989105 -0.0014953797 -0.0030376256 Unscaled Gradient Difference -0.0005811707 0.0002995309 -0.0002815632 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0019880999 0.0035658706 0.0023047553 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1064853494 0.0342821157 0.0082021614 0.0216442619 -0.1067294587 0.0137080323 0.0352823263 0.0165123048 -0.0597079020 0.0139157757 0.0313676040 0.0369137769 0.0230904901 -0.0150599345 0.0100251899 -0.0018122048 -0.0052321093 0.0181544289 0.0170689289 0.0148812923 -0.0209565601 0.0174761933 0.0164882650 -0.0187160932 -0.0122332303 0.0053543174 0.0063438791 -0.0053779210 0.0042702019 0.0040098947 Gradient of iOther State -0.0042207854 -0.0016316811 -0.0013003538 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0125611707 0.0078822003 0.0035225910 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0823580202 -0.0420382697 -0.0217371693 -0.0113203639 0.1007934760 -0.0115364647 -0.0107654816 0.0018498345 0.0795107049 -0.0206390979 -0.0362395228 -0.0373756149 -0.0264012409 0.0147027434 -0.0110430061 -0.0148697544 -0.0225733400 -0.0334160556 -0.0224282936 -0.0165070337 0.0197431364 -0.0088285149 0.0010970947 0.0226052903 0.0139294416 -0.0047795327 -0.0050233401 0.0106249003 -0.0025559688 -0.0039497180 Gradient of iVec State. -0.0048019560 -0.0013321502 -0.0015819170 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0105730708 0.0114480709 0.0058273462 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0241273292 -0.0077561540 -0.0135350079 0.0103238980 -0.0059359827 0.0021715676 0.0245168447 0.0183621393 0.0198028029 -0.0067233222 -0.0048719189 -0.0004618380 -0.0033107508 -0.0003571911 -0.0010178162 -0.0166819593 -0.0278054492 -0.0152616267 -0.0053593648 -0.0016257414 -0.0012134238 0.0086476783 0.0175853596 0.0038891971 0.0016962113 0.0005747847 0.0013205390 0.0052469793 0.0017142331 0.0000601767 The angle between DerCp and UGrDif has cos= 0.183 and it is: 1.386 rad or : 79.44 degrees. The length**2 of DerCp is:0.0177 and GrDif is:0.0357 But the length of DerCp is:0.1332 and GrDif is:0.1888 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1332) and UGrDif(L=0.1888) is 79.44 degs Angle of Force (L=0.0666) and UGrDif(L=0.1888) is 76.66 degs Angle of Force (L=0.0666) and DerCp (L=0.1332) is 63.66 degs Projected Gradient of iVec State. -0.0047734203 -0.0014682572 -0.0014294289 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0107082480 0.0110645385 0.0060476383 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0202274555 -0.0170485042 -0.0047357814 0.0153590931 0.0096352062 0.0030841349 0.0172690890 0.0151782740 0.0103522643 -0.0113466261 -0.0088974951 -0.0109730672 -0.0042158744 -0.0005380908 -0.0006391505 -0.0137954945 -0.0177755132 -0.0145481500 -0.0055357805 -0.0026652063 0.0000130234 0.0090595105 0.0106743823 0.0116545493 0.0037237591 0.0000487696 0.0007015664 0.0037749515 0.0017918963 0.0004724014 Projected Ivec Gradient: RMS= 0.00537 MAX= 0.02023 Leave Link 1003 at Thu May 7 18:05:56 2009, MaxMem= 157286400 cpu: 68.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.027805449 RMS 0.006082484 Leave Link 716 at Thu May 7 18:05:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 18:05:57 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.015207913 ECS= 2.176855947 EG= 0.225129035 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.417192895 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 119.7016147293 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 Thu May 7 18:06:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 18:06:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:06:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:06:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.214409456127740 DIIS: error= 4.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.214409456127740 IErMin= 1 ErrMin= 4.14D-03 ErrMax= 4.14D-03 EMaxC= 1.00D-01 BMatC= 8.77D-04 BMatP= 8.77D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.14D-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=1.88D-03 MaxDP=1.18D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211309135390522 Delta-E= -0.003100320737 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211309135390522 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 8.77D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: -0.506D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.499D+00 0.150D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=8.14D-03 DE=-3.10D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.210548669926524 Delta-E= -0.000760465464 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210548669926524 IErMin= 3 ErrMin= 3.39D-04 ErrMax= 3.39D-04 EMaxC= 1.00D-01 BMatC= 7.96D-06 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: 0.260D+00-0.925D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D+00-0.922D+00 0.166D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=5.17D-04 MaxDP=2.54D-03 DE=-7.60D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.210477889392166 Delta-E= -0.000070780534 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.210477889392166 IErMin= 4 ErrMin= 6.92D-05 ErrMax= 6.92D-05 EMaxC= 1.00D-01 BMatC= 5.45D-07 BMatP= 7.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D+00 0.505D+00-0.102D+01 0.165D+01 Coeff: -0.138D+00 0.505D+00-0.102D+01 0.165D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=8.59D-04 DE=-7.08D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.210469631318716 Delta-E= -0.000008258073 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.210469631318716 IErMin= 5 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 5.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-01-0.262D+00 0.558D+00-0.125D+01 0.189D+01 Coeff: 0.707D-01-0.262D+00 0.558D+00-0.125D+01 0.189D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=8.60D-04 DE=-8.26D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.210464949704345 Delta-E= -0.000004681614 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.210464949704345 IErMin= 6 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-01 0.178D+00-0.395D+00 0.107D+01-0.276D+01 0.296D+01 Coeff: -0.476D-01 0.178D+00-0.395D+00 0.107D+01-0.276D+01 0.296D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.31D-04 MaxDP=1.29D-03 DE=-4.68D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.210460630442483 Delta-E= -0.000004319262 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.210460630442483 IErMin= 7 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 9.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.553D-01-0.104D+00 0.525D-01 0.695D+00-0.162D+01 Coeff-Com: 0.194D+01 Coeff: -0.155D-01 0.553D-01-0.104D+00 0.525D-01 0.695D+00-0.162D+01 Coeff: 0.194D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=7.10D-04 DE=-4.32D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.210459460960294 Delta-E= -0.000001169482 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.210459460960294 IErMin= 8 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 7.31D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-02-0.239D-01 0.460D-01-0.603D-01-0.411D-01 0.334D+00 Coeff-Com: -0.109D+01 0.182D+01 Coeff: 0.674D-02-0.239D-01 0.460D-01-0.603D-01-0.411D-01 0.334D+00 Coeff: -0.109D+01 0.182D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=6.58D-05 MaxDP=3.31D-04 DE=-1.17D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.210459228228700 Delta-E= -0.000000232732 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.210459228228700 IErMin= 9 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 7.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.141D-01-0.287D-01 0.440D-01-0.225D-01-0.378D-01 Coeff-Com: 0.193D+00-0.643D+00 0.148D+01 Coeff: -0.381D-02 0.141D-01-0.287D-01 0.440D-01-0.225D-01-0.378D-01 Coeff: 0.193D+00-0.643D+00 0.148D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=8.82D-05 DE=-2.33D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.210459206708123 Delta-E= -0.000000021521 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.210459206708123 IErMin=10 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-05-0.106D-03 0.332D-03 0.159D-02-0.161D-01 0.339D-01 Coeff-Com: -0.721D-01 0.201D+00-0.723D+00 0.157D+01 Coeff: -0.754D-05-0.106D-03 0.332D-03 0.159D-02-0.161D-01 0.339D-01 Coeff: -0.721D-01 0.201D+00-0.723D+00 0.157D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=2.46D-05 DE=-2.15D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.210459204447488 Delta-E= -0.000000002261 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.210459204447488 IErMin=11 ErrMin= 4.08D-07 ErrMax= 4.08D-07 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03 0.936D-03-0.196D-02 0.294D-02 0.219D-02-0.101D-01 Coeff-Com: 0.268D-01-0.758D-01 0.266D+00-0.783D+00 0.157D+01 Coeff: -0.238D-03 0.936D-03-0.196D-02 0.294D-02 0.219D-02-0.101D-01 Coeff: 0.268D-01-0.758D-01 0.266D+00-0.783D+00 0.157D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=6.68D-06 DE=-2.26D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.210459204276205 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.210459204276205 IErMin=12 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-04-0.248D-03 0.541D-03-0.103D-02-0.254D-03 0.218D-02 Coeff-Com: -0.745D-02 0.248D-01-0.952D-01 0.296D+00-0.776D+00 0.156D+01 Coeff: 0.610D-04-0.248D-03 0.541D-03-0.103D-02-0.254D-03 0.218D-02 Coeff: -0.745D-02 0.248D-01-0.952D-01 0.296D+00-0.776D+00 0.156D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=1.50D-06 DE=-1.71D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.210459204264424 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.210459204264424 IErMin=13 ErrMin= 3.77D-08 ErrMax= 3.77D-08 EMaxC= 1.00D-01 BMatC= 8.70D-14 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-04 0.113D-03-0.243D-03 0.468D-03 0.253D-03-0.113D-02 Coeff-Com: 0.298D-02-0.886D-02 0.347D-01-0.112D+00 0.315D+00-0.852D+00 Coeff-Com: 0.162D+01 Coeff: -0.285D-04 0.113D-03-0.243D-03 0.468D-03 0.253D-03-0.113D-02 Coeff: 0.298D-02-0.886D-02 0.347D-01-0.112D+00 0.315D+00-0.852D+00 Coeff: 0.162D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=5.44D-07 DE=-1.18D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.210459204263330 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.98D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.210459204263330 IErMin=14 ErrMin= 8.98D-09 ErrMax= 8.98D-09 EMaxC= 1.00D-01 BMatC= 6.75D-15 BMatP= 8.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-05-0.984D-05 0.246D-04-0.973D-04 0.118D-03-0.154D-03 Coeff-Com: -0.573D-04 0.743D-03-0.389D-02 0.150D-01-0.476D-01 0.176D+00 Coeff-Com: -0.586D+00 0.145D+01 Coeff: 0.232D-05-0.984D-05 0.246D-04-0.973D-04 0.118D-03-0.154D-03 Coeff: -0.573D-04 0.743D-03-0.389D-02 0.150D-01-0.476D-01 0.176D+00 Coeff: -0.586D+00 0.145D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=1.25D-07 DE=-1.09D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.210459204263458 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.67D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.210459204263330 IErMin=15 ErrMin= 2.67D-09 ErrMax= 2.67D-09 EMaxC= 1.00D-01 BMatC= 6.15D-16 BMatP= 6.75D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-05-0.526D-05 0.961D-05 0.478D-05-0.652D-04 0.157D-03 Coeff-Com: -0.213D-03 0.381D-03-0.926D-03 0.156D-02-0.211D-02-0.130D-01 Coeff-Com: 0.134D+00-0.663D+00 0.154D+01 Coeff: 0.142D-05-0.526D-05 0.961D-05 0.478D-05-0.652D-04 0.157D-03 Coeff: -0.213D-03 0.381D-03-0.926D-03 0.156D-02-0.211D-02-0.130D-01 Coeff: 0.134D+00-0.663D+00 0.154D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=2.96D-08 DE= 1.28D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.63D-09 MaxDP=2.96D-08 DE= 1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.210459204263 A.U. after 16 cycles Convg = 0.5631D-08 -V/T = 1.0043 KE=-4.944311766985D+01 PE=-1.691550569561D+02 EE= 9.910701910099D+01 Leave Link 502 at Thu May 7 18:06:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:06:04 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.210459204263 ONIOM: gridpoint 2 method: high system: model energy: -230.565452402893 ONIOM: gridpoint 3 method: low system: real energy: 0.132002140685 ONIOM: extrapolated energy = -230.643909466471 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1335) and UGrDif(L=0.1893) is 79.44 degs Angle of Force (L=0.0636) and UGrDif(L=0.1893) is 77.16 degs Angle of Force (L=0.0636) and DerCp (L=0.1335) is 61.70 degs Conical Intersection: SCoef= 0.05493413 EDif= -0.00520009 (' Scaled Projected Gradient of iVec State. ') -0.0034817595 -0.0010517740 -0.0010446493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0076621891 0.0081668293 0.0044891654 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0240118355 -0.0120030631 -0.0022476521 0.0168883640 0.0032450323 0.0039878315 0.0193217097 0.0161448389 0.0062600731 -0.0105873142 -0.0070037457 -0.0089089456 -0.0027632105 -0.0015075063 0.0000135319 -0.0138293077 -0.0178248195 -0.0133654290 -0.0044479104 -0.0017419904 -0.0012938558 0.0088621537 0.0111320616 0.0102789164 0.0029982392 0.0003766144 0.0010901234 0.0033886822 0.0020675224 0.0007408903 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:06:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003481760 0.001051774 0.001044649 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.007662189 -0.008166829 -0.004489165 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.024011836 0.012003063 0.002247652 32 6 -0.016888364 -0.003245032 -0.003987831 33 6 -0.019321710 -0.016144839 -0.006260073 34 6 0.010587314 0.007003746 0.008908946 35 1 0.002763211 0.001507506 -0.000013532 36 6 0.013829308 0.017824819 0.013365429 37 1 0.004447910 0.001741990 0.001293856 38 6 -0.008862154 -0.011132062 -0.010278916 39 1 -0.002998239 -0.000376614 -0.001090123 40 1 -0.003388682 -0.002067522 -0.000740890 ------------------------------------------------------------------- Cartesian Forces: Max 0.024011836 RMS 0.005137818 Leave Link 716 at Thu May 7 18:06:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014169038 RMS 0.001817434 Search for a local minimum. Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00377 0.00652 0.00726 0.00749 0.00788 Eigenvalues --- 0.00819 0.00863 0.01106 0.01126 0.01268 Eigenvalues --- 0.01480 0.01575 0.01728 0.01770 0.01910 Eigenvalues --- 0.02808 0.02849 0.03546 0.03680 0.03853 Eigenvalues --- 0.03994 0.04059 0.04356 0.04508 0.04846 Eigenvalues --- 0.04957 0.05073 0.05134 0.05167 0.05169 Eigenvalues --- 0.05181 0.05315 0.05430 0.05850 0.06480 Eigenvalues --- 0.06888 0.07213 0.07551 0.08028 0.08031 Eigenvalues --- 0.08053 0.08130 0.08320 0.08438 0.08551 Eigenvalues --- 0.08695 0.08983 0.09207 0.09878 0.10253 Eigenvalues --- 0.11777 0.11970 0.12067 0.12174 0.12218 Eigenvalues --- 0.12382 0.12469 0.12695 0.14183 0.14414 Eigenvalues --- 0.15619 0.15959 0.15975 0.16032 0.18802 Eigenvalues --- 0.20360 0.21835 0.21894 0.21916 0.21937 Eigenvalues --- 0.22169 0.23862 0.23965 0.26648 0.27723 Eigenvalues --- 0.29756 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31258 0.31311 0.31314 Eigenvalues --- 0.31325 0.31327 0.31339 0.31341 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31539 0.31718 0.31954 Eigenvalues --- 0.32021 0.32470 0.32721 0.33171 0.33630 Eigenvalues --- 0.34396 0.36304 0.36497 0.36786 0.37010 Eigenvalues --- 0.37424 0.39952 0.49245 0.527571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 64.99 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.01930039 RMS(Int)= 0.00058890 Iteration 2 RMS(Cart)= 0.00053998 RMS(Int)= 0.00029771 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00029771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84809 0.00014 0.00000 0.00037 0.00039 2.84848 R4 2.82141 -0.00244 0.00000 -0.00493 -0.00490 2.81651 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.82998 -0.00013 0.00000 -0.00023 -0.00024 2.82974 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80891 -0.00033 0.00000 -0.00061 -0.00063 2.80827 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84534 -0.00014 0.00000 -0.00026 -0.00027 2.84507 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R16 2.82441 -0.00037 0.00000 -0.00072 -0.00074 2.82366 R17 2.11922 0.00000 0.00000 0.00000 0.00000 2.11922 R18 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.84113 -0.00022 0.00000 -0.00053 -0.00055 2.84058 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 R22 2.81565 -0.00032 0.00000 -0.00062 -0.00064 2.81502 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.83971 -0.00021 0.00000 -0.00050 -0.00052 2.83919 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88252 0.00006 0.00000 0.00010 0.00011 2.88263 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 R31 2.86675 -0.01158 0.00000 -0.02697 -0.02694 2.83980 R32 2.72414 0.00476 0.00000 0.00664 0.00686 2.73100 R33 2.74064 0.00252 0.00000 0.00434 0.00463 2.74526 R34 2.80646 -0.00579 0.00000 -0.01416 -0.01420 2.79226 R35 2.03768 -0.00054 0.00000 -0.00105 -0.00105 2.03663 R36 2.83595 -0.01417 0.00000 -0.03577 -0.03562 2.80033 R37 2.03596 -0.00024 0.00000 -0.00059 -0.00059 2.03536 R38 2.61655 0.00443 0.00000 0.00641 0.00606 2.62261 R39 2.02914 0.00010 0.00000 0.00015 0.00015 2.02928 R40 2.62074 0.00489 0.00000 0.00739 0.00715 2.62788 R41 2.02670 0.00086 0.00000 0.00152 0.00152 2.02822 A1 1.88480 0.00016 0.00000 -0.00068 -0.00068 1.88412 A2 1.85340 -0.00040 0.00000 -0.00055 -0.00057 1.85283 A3 1.91693 -0.00027 0.00000 0.00010 0.00007 1.91700 A4 1.89778 -0.00033 0.00000 -0.00155 -0.00158 1.89620 A5 1.87938 -0.00048 0.00000 -0.00225 -0.00227 1.87712 A6 2.02733 0.00128 0.00000 0.00464 0.00472 2.03205 A7 1.89894 -0.00004 0.00000 0.00090 0.00088 1.89982 A8 1.91611 -0.00014 0.00000 -0.00167 -0.00169 1.91442 A9 1.91674 0.00030 0.00000 0.00173 0.00178 1.91851 A10 1.88246 0.00005 0.00000 -0.00026 -0.00025 1.88220 A11 1.94751 0.00001 0.00000 0.00118 0.00116 1.94866 A12 1.90172 -0.00019 0.00000 -0.00196 -0.00197 1.89975 A13 1.91023 -0.00004 0.00000 0.00010 0.00011 1.91034 A14 1.90290 0.00003 0.00000 -0.00035 -0.00034 1.90256 A15 1.96627 0.00001 0.00000 0.00055 0.00051 1.96678 A16 1.87451 0.00000 0.00000 -0.00009 -0.00009 1.87442 A17 1.89404 0.00005 0.00000 0.00055 0.00056 1.89460 A18 1.91368 -0.00006 0.00000 -0.00079 -0.00078 1.91290 A19 1.91528 -0.00001 0.00000 -0.00006 -0.00008 1.91521 A20 1.89007 0.00002 0.00000 0.00031 0.00030 1.89037 A21 1.98076 -0.00001 0.00000 -0.00052 -0.00050 1.98026 A22 1.85771 0.00000 0.00000 0.00009 0.00010 1.85781 A23 1.93206 -0.00003 0.00000 -0.00005 -0.00006 1.93200 A24 1.88310 0.00004 0.00000 0.00030 0.00029 1.88339 A25 1.91416 0.00028 0.00000 0.00124 0.00126 1.91542 A26 1.94053 0.00014 0.00000 -0.00043 -0.00042 1.94011 A27 1.91841 -0.00070 0.00000 -0.00172 -0.00178 1.91663 A28 1.84931 -0.00011 0.00000 0.00026 0.00025 1.84957 A29 1.90544 0.00022 0.00000 0.00089 0.00091 1.90635 A30 1.93457 0.00021 0.00000 -0.00010 -0.00009 1.93448 A31 1.92947 0.00026 0.00000 0.00129 0.00132 1.93078 A32 1.91639 0.00009 0.00000 -0.00040 -0.00038 1.91600 A33 1.90872 -0.00058 0.00000 -0.00198 -0.00206 1.90666 A34 1.84783 -0.00009 0.00000 0.00028 0.00027 1.84810 A35 1.93173 0.00025 0.00000 0.00144 0.00147 1.93320 A36 1.92917 0.00010 0.00000 -0.00054 -0.00053 1.92864 A37 1.92373 0.00002 0.00000 -0.00064 -0.00065 1.92307 A38 1.90783 0.00011 0.00000 0.00083 0.00082 1.90865 A39 1.94208 -0.00022 0.00000 -0.00042 -0.00039 1.94169 A40 1.86813 -0.00003 0.00000 0.00007 0.00008 1.86821 A41 1.90365 -0.00001 0.00000 -0.00064 -0.00065 1.90299 A42 1.91698 0.00015 0.00000 0.00082 0.00081 1.91779 A43 1.91053 0.00002 0.00000 0.00015 0.00017 1.91069 A44 1.90423 -0.00001 0.00000 0.00011 0.00013 1.90435 A45 1.95607 -0.00002 0.00000 -0.00056 -0.00063 1.95545 A46 1.87178 0.00000 0.00000 0.00007 0.00006 1.87184 A47 1.91031 0.00005 0.00000 0.00053 0.00055 1.91086 A48 1.90900 -0.00004 0.00000 -0.00026 -0.00025 1.90875 A49 1.92070 0.00006 0.00000 0.00054 0.00053 1.92123 A50 1.88369 -0.00012 0.00000 -0.00076 -0.00075 1.88294 A51 2.02750 0.00009 0.00000 0.00044 0.00045 2.02795 A52 1.86691 0.00001 0.00000 -0.00008 -0.00008 1.86683 A53 1.88664 -0.00005 0.00000 0.00040 0.00040 1.88704 A54 1.87164 -0.00001 0.00000 -0.00062 -0.00062 1.87102 A55 1.81793 -0.00032 0.00000 -0.00092 -0.00095 1.81698 A56 1.91432 -0.00027 0.00000 -0.00027 -0.00027 1.91405 A57 1.80025 0.00092 0.00000 0.00337 0.00341 1.80366 A58 1.87997 0.00013 0.00000 -0.00059 -0.00059 1.87938 A59 2.12460 -0.00033 0.00000 -0.00121 -0.00121 2.12340 A60 1.91618 -0.00013 0.00000 -0.00019 -0.00021 1.91597 A61 2.12634 0.00093 0.00000 -0.00442 -0.00481 2.12152 A62 2.10241 0.00305 0.00000 0.00160 0.00104 2.10345 A63 1.54500 -0.00555 0.00000 -0.03378 -0.03393 1.51108 A64 2.10767 0.00092 0.00000 -0.00616 -0.00664 2.10102 A65 2.12091 -0.00321 0.00000 -0.00468 -0.00591 2.11501 A66 2.04786 0.00258 0.00000 0.01965 0.01849 2.06634 A67 2.09067 0.00292 0.00000 0.00605 0.00525 2.09591 A68 2.13735 -0.00549 0.00000 -0.01222 -0.01439 2.12296 A69 2.04073 0.00309 0.00000 0.02311 0.02110 2.06183 A70 2.02925 0.00101 0.00000 -0.00433 -0.00463 2.02461 A71 2.07863 0.00180 0.00000 0.01227 0.01210 2.09073 A72 2.17379 -0.00273 0.00000 -0.00594 -0.00613 2.16766 A73 2.02000 0.00330 0.00000 0.00508 0.00525 2.02525 A74 2.07512 0.00157 0.00000 0.01099 0.01078 2.08591 A75 2.18742 -0.00485 0.00000 -0.01525 -0.01547 2.17195 A76 2.13799 0.00285 0.00000 0.00846 0.00856 2.14655 A77 2.13009 0.00383 0.00000 0.01055 0.01062 2.14071 A78 2.01194 -0.00672 0.00000 -0.01964 -0.01981 1.99213 D1 3.04866 -0.00012 0.00000 0.00596 0.00594 3.05460 D2 0.99229 -0.00007 0.00000 0.00671 0.00670 0.99899 D3 -1.09830 0.00006 0.00000 0.00908 0.00907 -1.08923 D4 1.02438 0.00007 0.00000 0.00779 0.00779 1.03217 D5 -1.03199 0.00011 0.00000 0.00854 0.00855 -1.02344 D6 -3.12258 0.00024 0.00000 0.01091 0.01092 -3.11166 D7 -1.09780 0.00006 0.00000 0.00871 0.00871 -1.08909 D8 3.12901 0.00011 0.00000 0.00946 0.00947 3.13848 D9 1.03842 0.00024 0.00000 0.01184 0.01184 1.05026 D10 0.25248 -0.00028 0.00000 -0.00160 -0.00149 0.25099 D11 -2.79972 0.00064 0.00000 0.00826 0.00815 -2.79157 D12 2.30080 -0.00052 0.00000 -0.00364 -0.00355 2.29725 D13 -0.75140 0.00040 0.00000 0.00621 0.00610 -0.74530 D14 -1.85047 -0.00045 0.00000 -0.00424 -0.00416 -1.85462 D15 1.38052 0.00048 0.00000 0.00562 0.00549 1.38601 D16 0.54138 -0.00011 0.00000 -0.00576 -0.00577 0.53561 D17 2.58710 -0.00012 0.00000 -0.00601 -0.00601 2.58109 D18 -1.56744 -0.00016 0.00000 -0.00689 -0.00690 -1.57434 D19 2.64853 0.00004 0.00000 -0.00270 -0.00269 2.64584 D20 -1.58893 0.00004 0.00000 -0.00294 -0.00294 -1.59187 D21 0.53971 0.00000 0.00000 -0.00383 -0.00383 0.53588 D22 -1.55796 -0.00001 0.00000 -0.00356 -0.00357 -1.56153 D23 0.48777 -0.00001 0.00000 -0.00381 -0.00381 0.48395 D24 2.61641 -0.00006 0.00000 -0.00469 -0.00470 2.61171 D25 0.94307 -0.00001 0.00000 0.00009 0.00009 0.94316 D26 -1.07806 -0.00002 0.00000 -0.00016 -0.00015 -1.07822 D27 3.11475 -0.00007 0.00000 -0.00041 -0.00041 3.11434 D28 -1.17499 -0.00001 0.00000 -0.00078 -0.00077 -1.17576 D29 3.08706 -0.00001 0.00000 -0.00102 -0.00102 3.08604 D30 0.99669 -0.00006 0.00000 -0.00128 -0.00128 0.99541 D31 3.06561 -0.00001 0.00000 -0.00055 -0.00055 3.06506 D32 1.04447 -0.00001 0.00000 -0.00079 -0.00079 1.04368 D33 -1.04589 -0.00006 0.00000 -0.00105 -0.00106 -1.04695 D34 1.30883 0.00008 0.00000 0.00109 0.00110 1.30993 D35 -0.73063 -0.00004 0.00000 0.00026 0.00026 -0.73037 D36 -2.87935 0.00008 0.00000 0.00189 0.00190 -2.87745 D37 -2.81178 0.00003 0.00000 0.00057 0.00058 -2.81120 D38 1.43195 -0.00008 0.00000 -0.00026 -0.00026 1.43168 D39 -0.71677 0.00004 0.00000 0.00137 0.00138 -0.71540 D40 -0.78550 0.00004 0.00000 0.00083 0.00083 -0.78467 D41 -2.82496 -0.00008 0.00000 0.00000 -0.00001 -2.82497 D42 1.30950 0.00004 0.00000 0.00162 0.00163 1.31113 D43 -2.83635 -0.00013 0.00000 -0.00535 -0.00537 -2.84172 D44 -0.80391 -0.00004 0.00000 -0.00449 -0.00449 -0.80840 D45 1.31568 -0.00022 0.00000 -0.00668 -0.00669 1.30899 D46 -0.73606 -0.00008 0.00000 -0.00433 -0.00434 -0.74041 D47 1.29638 0.00001 0.00000 -0.00347 -0.00347 1.29291 D48 -2.86722 -0.00018 0.00000 -0.00566 -0.00567 -2.87289 D49 1.29462 0.00003 0.00000 -0.00354 -0.00354 1.29107 D50 -2.95613 0.00013 0.00000 -0.00268 -0.00267 -2.95880 D51 -0.83654 -0.00006 0.00000 -0.00487 -0.00487 -0.84141 D52 -0.55828 0.00010 0.00000 0.00371 0.00372 -0.55456 D53 1.49040 0.00014 0.00000 0.00391 0.00392 1.49432 D54 -2.67250 0.00025 0.00000 0.00522 0.00524 -2.66726 D55 -2.68807 0.00000 0.00000 0.00248 0.00248 -2.68559 D56 -0.63940 0.00004 0.00000 0.00268 0.00269 -0.63671 D57 1.48089 0.00015 0.00000 0.00399 0.00400 1.48489 D58 1.55357 -0.00009 0.00000 0.00158 0.00158 1.55515 D59 -2.68094 -0.00006 0.00000 0.00179 0.00178 -2.67916 D60 -0.56065 0.00005 0.00000 0.00309 0.00310 -0.55756 D61 -1.11581 -0.00008 0.00000 -0.00365 -0.00367 -1.11948 D62 0.92755 -0.00008 0.00000 -0.00343 -0.00343 0.92412 D63 3.04447 -0.00014 0.00000 -0.00405 -0.00407 3.04040 D64 3.04144 0.00004 0.00000 -0.00215 -0.00216 3.03928 D65 -1.19838 0.00004 0.00000 -0.00193 -0.00192 -1.20031 D66 0.91853 -0.00002 0.00000 -0.00255 -0.00256 0.91597 D67 0.99913 0.00000 0.00000 -0.00234 -0.00234 0.99679 D68 3.04249 0.00001 0.00000 -0.00211 -0.00210 3.04039 D69 -1.12378 -0.00006 0.00000 -0.00274 -0.00274 -1.12652 D70 0.50523 0.00007 0.00000 -0.00079 -0.00079 0.50444 D71 2.53668 0.00005 0.00000 -0.00102 -0.00103 2.53566 D72 -1.64519 0.00001 0.00000 -0.00211 -0.00211 -1.64730 D73 -1.61780 0.00002 0.00000 -0.00097 -0.00097 -1.61877 D74 0.41365 0.00001 0.00000 -0.00121 -0.00121 0.41244 D75 2.51496 -0.00004 0.00000 -0.00230 -0.00229 2.51267 D76 2.61939 0.00002 0.00000 -0.00121 -0.00121 2.61818 D77 -1.63234 0.00000 0.00000 -0.00144 -0.00145 -1.63379 D78 0.46897 -0.00004 0.00000 -0.00253 -0.00253 0.46644 D79 3.12433 0.00017 0.00000 0.00669 0.00668 3.13101 D80 -1.15073 0.00003 0.00000 0.00541 0.00540 -1.14533 D81 0.88996 0.00024 0.00000 0.00683 0.00681 0.89678 D82 0.95626 0.00006 0.00000 0.00532 0.00532 0.96158 D83 2.96439 -0.00008 0.00000 0.00404 0.00403 2.96842 D84 -1.27811 0.00013 0.00000 0.00546 0.00545 -1.27266 D85 -1.05108 0.00007 0.00000 0.00553 0.00553 -1.04555 D86 0.95705 -0.00007 0.00000 0.00425 0.00424 0.96129 D87 2.99774 0.00014 0.00000 0.00567 0.00566 3.00340 D88 1.52389 0.00233 0.00000 0.02279 0.02298 1.54688 D89 -2.85236 -0.00228 0.00000 -0.02839 -0.02862 -2.88098 D90 -0.50226 0.00219 0.00000 0.02197 0.02216 -0.48010 D91 1.40467 -0.00242 0.00000 -0.02922 -0.02944 1.37522 D92 -2.71992 0.00244 0.00000 0.02416 0.02436 -2.69556 D93 -0.81299 -0.00217 0.00000 -0.02703 -0.02724 -0.84023 D94 -2.93065 0.00206 0.00000 0.01688 0.01690 -2.91375 D95 0.33885 -0.00076 0.00000 -0.06763 -0.06700 0.27185 D96 1.16199 0.00201 0.00000 0.04185 0.04192 1.20392 D97 -1.85169 -0.00081 0.00000 -0.04266 -0.04198 -1.89367 D98 2.90357 -0.00122 0.00000 0.00466 0.00493 2.90850 D99 -0.42547 0.00242 0.00000 0.11603 0.11520 -0.31027 D100 -1.16922 -0.00281 0.00000 -0.02424 -0.02414 -1.19336 D101 1.78493 0.00083 0.00000 0.08713 0.08613 1.87106 D102 -0.65358 -0.00270 0.00000 -0.03770 -0.03748 -0.69106 D103 2.43167 -0.00138 0.00000 -0.00056 -0.00035 2.43132 D104 2.36530 -0.00041 0.00000 0.04174 0.04244 2.40774 D105 -0.83264 0.00091 0.00000 0.07887 0.07956 -0.75307 D106 0.68047 0.00226 0.00000 -0.00360 -0.00351 0.67696 D107 -2.42487 0.00165 0.00000 -0.02686 -0.02685 -2.45172 D108 -2.28385 -0.00028 0.00000 -0.10531 -0.10628 -2.39013 D109 0.89400 -0.00088 0.00000 -0.12856 -0.12962 0.76438 D110 3.11217 -0.00032 0.00000 -0.00128 -0.00146 3.11071 D111 -0.11320 -0.00072 0.00000 -0.00918 -0.00903 -0.12223 D112 0.03035 -0.00189 0.00000 -0.04134 -0.04107 -0.01072 D113 3.08817 -0.00229 0.00000 -0.04923 -0.04865 3.03952 D114 -3.12814 0.00122 0.00000 0.02036 0.02036 -3.10778 D115 0.09681 0.00167 0.00000 0.02832 0.02801 0.12482 D116 -0.02546 0.00203 0.00000 0.04598 0.04564 0.02018 D117 -3.08369 0.00248 0.00000 0.05394 0.05329 -3.03040 Item Value Threshold Converged? Maximum Force 0.014169 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.134116 0.001800 NO RMS Displacement 0.019341 0.001200 NO Predicted change in Energy=-2.980431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 18:06:05 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557492 4.526900 1.314837 2 1 0 2.218877 3.665893 1.953108 3 1 0 1.647944 4.979307 0.832107 4 6 0 3.429609 3.933402 0.238141 5 1 0 3.719836 4.744225 -0.481367 6 1 0 2.851717 3.158226 -0.332086 7 6 0 4.630854 3.285329 0.854028 8 1 0 4.364638 2.896035 1.872481 9 1 0 4.933045 2.405654 0.227218 10 6 0 5.779261 4.218664 0.989912 11 1 0 5.456364 5.139088 1.549826 12 1 0 6.079406 4.559838 -0.035758 13 6 0 6.984662 3.594970 1.641590 14 1 0 7.497605 2.912195 0.914671 15 1 0 6.687498 2.952341 2.511749 16 6 0 7.937912 4.662720 2.070440 17 1 0 8.953899 4.230028 2.265828 18 1 0 8.074699 5.405199 1.240552 19 6 0 7.401871 5.340609 3.300340 20 1 0 6.277367 5.345234 3.281956 21 1 0 7.713404 4.761996 4.209473 22 6 0 7.891879 6.743789 3.400398 23 1 0 9.006303 6.742557 3.527086 24 1 0 7.666593 7.280982 2.441040 25 6 0 7.258181 7.481947 4.545326 26 1 0 6.987040 6.763720 5.363877 27 1 0 8.023788 8.185840 4.967613 28 6 0 6.020878 8.309046 4.210808 29 1 0 5.714335 8.754840 5.196896 30 1 0 6.304746 9.154875 3.527327 31 6 0 5.141195 7.336067 3.477487 32 6 0 4.204512 6.487077 4.177773 33 6 0 4.003940 7.806572 2.705669 34 6 0 3.564274 5.349866 3.484851 35 1 0 3.925028 6.688003 5.199065 36 6 0 3.322963 6.895781 1.755575 37 1 0 3.588914 8.789485 2.853023 38 6 0 3.181078 5.576051 2.170294 39 1 0 3.438467 4.414903 3.997856 40 1 0 2.986993 7.274103 0.809030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124003 0.000000 3 H 1.124712 1.818699 0.000000 4 C 1.507349 2.116257 2.149661 0.000000 5 H 2.150494 3.056525 2.464390 1.122211 0.000000 6 H 2.161526 2.424938 2.474016 1.122505 1.814197 7 C 2.460219 2.677768 3.430423 1.497434 2.177525 8 H 2.497292 2.281112 3.578104 2.149762 3.061401 9 H 3.365390 3.454505 4.216808 2.143468 2.728165 10 C 3.252750 3.729563 4.203720 2.483425 2.584978 11 H 2.972112 3.579701 3.878751 2.698505 2.701332 12 H 3.772144 4.433780 4.535085 2.736579 2.408347 13 C 4.535977 4.776481 5.572451 3.837005 4.060397 14 H 5.212689 5.432438 6.204700 4.248429 4.424568 15 H 4.579169 4.559584 5.685675 4.092141 4.580024 16 C 5.434915 5.806444 6.418519 4.920774 4.930571 17 H 6.473526 6.765838 7.482911 5.892138 5.933540 18 H 5.587172 6.150086 6.453789 4.974723 4.729347 19 C 5.298335 5.610983 6.271395 5.209239 5.311720 20 H 4.286805 4.588830 5.250449 4.400887 4.589639 21 H 5.917568 6.040070 6.945763 5.899911 6.160591 22 C 6.141649 6.614457 6.978269 6.148984 6.039230 23 H 7.168706 7.616589 8.032273 7.057481 6.928764 24 H 5.912377 6.556260 6.641574 5.831902 5.527430 25 C 6.423771 6.832016 7.178158 6.767716 6.729239 26 H 6.404607 6.630630 7.226826 6.851218 6.994274 27 H 7.524028 7.950732 8.248372 7.845866 7.749845 28 C 5.889509 6.411808 6.451769 6.453140 6.326077 29 H 6.550688 6.974078 7.059856 7.283920 7.232270 30 H 6.352573 7.021497 6.810682 6.808006 6.496555 31 C 4.386798 4.932936 4.975455 5.000102 4.940692 32 C 3.840751 4.104992 4.472459 4.758406 4.998003 33 C 3.844851 4.571435 4.129695 4.628174 4.428983 34 C 2.529791 2.644256 3.293430 3.544803 4.015207 35 H 4.650564 4.751877 5.212971 5.695966 6.007303 36 C 2.528200 3.419094 2.707647 3.330115 3.128996 37 H 4.647523 5.379409 4.729579 5.517656 5.243989 38 C 1.490431 2.149815 2.120695 2.548191 2.830813 39 H 2.826173 2.495878 3.680555 3.790432 4.500118 40 H 2.826205 3.862395 2.657004 3.417909 2.932996 6 7 8 9 10 6 H 0.000000 7 C 2.142044 0.000000 8 H 2.686594 1.122348 0.000000 9 H 2.282786 1.121623 1.808438 0.000000 10 C 3.382710 1.486075 2.128247 2.141212 0.000000 11 H 3.774863 2.145232 2.515404 3.081365 1.124698 12 H 3.531332 2.124711 3.057785 2.454345 1.121823 13 C 4.600802 2.501307 2.721460 2.761168 1.505546 14 H 4.816556 2.891568 3.276148 2.702988 2.159914 15 H 4.779436 2.662462 2.409878 2.931903 2.178178 16 C 5.822801 3.783318 3.991072 4.185814 2.454485 17 H 6.718225 4.644820 4.795371 4.863285 3.421464 18 H 5.899290 4.062427 4.523250 4.460281 2.596096 19 C 6.217815 4.229321 4.152050 4.914585 3.038043 20 H 5.438693 3.584557 3.412291 4.447444 2.602064 21 H 6.843525 4.789746 4.489719 5.398249 3.794956 22 C 7.224330 5.392516 5.438858 6.135404 4.080423 23 H 8.100591 6.184029 6.251281 6.803623 4.818826 24 H 6.918842 5.263037 5.518508 6.011831 3.878863 25 C 7.867696 6.175770 6.045435 7.058404 5.047493 26 H 7.908507 6.163567 5.833167 7.042507 5.202654 27 H 8.950644 7.242139 7.138015 8.089164 6.049668 28 C 7.563889 6.199828 6.124671 7.204332 5.211887 29 H 8.371757 7.067530 6.870154 8.100634 6.187069 30 H 7.923275 6.663334 6.758374 7.637033 5.575015 31 C 6.099912 4.852986 4.784661 5.909023 4.038980 32 C 5.766293 4.634678 4.270316 5.726749 4.217581 33 C 5.671217 4.925773 4.993765 6.014638 4.355304 34 C 4.458703 3.510147 3.043289 4.599357 3.522855 35 H 6.648681 5.563787 5.063442 6.638815 5.220419 36 C 4.306939 3.944456 4.134819 5.008940 3.713030 37 H 6.511487 5.947886 6.024613 7.032413 5.400112 38 C 3.495178 3.013605 2.944825 4.110517 3.160120 39 H 4.546637 3.547024 2.771637 4.526428 3.816484 40 H 4.273277 4.314467 4.711296 5.275170 4.143089 11 12 13 14 15 11 H 0.000000 12 H 1.799385 0.000000 13 C 2.174492 2.136341 0.000000 14 H 3.086930 2.372622 1.121473 0.000000 15 H 2.687536 3.073047 1.121810 1.791241 0.000000 16 C 2.579931 2.810818 1.494218 2.143364 2.164183 17 H 3.683993 3.697132 2.161219 2.383925 2.613338 18 H 2.649932 2.514915 2.150800 2.579593 3.091404 19 C 2.624864 3.672611 2.443926 3.405551 2.614580 20 H 1.927905 3.415152 2.500898 3.607311 2.547030 21 H 3.508582 4.553329 2.913252 3.784713 2.685070 22 C 3.454189 4.456666 3.719074 4.584255 4.076188 23 H 4.368380 5.101456 4.189205 4.875710 4.557796 24 H 3.204229 4.007282 3.832862 4.630837 4.438554 25 C 4.208154 5.560087 4.859536 5.841371 4.997845 26 H 4.419207 5.902284 4.888395 5.906805 4.769798 27 H 5.249346 6.477826 5.763532 6.671921 5.933502 28 C 4.177096 5.665095 5.454564 6.493938 5.659105 29 H 5.142114 6.716545 6.393605 7.460160 6.467306 30 H 4.555965 5.818997 5.910231 6.871676 6.296771 31 C 2.939716 4.574995 4.556830 5.629506 4.747711 32 C 3.207852 4.998332 4.746129 5.854236 4.629818 33 C 3.249767 4.729087 5.268260 6.274416 5.550014 34 C 2.714545 4.398263 4.263370 5.293312 4.055809 35 H 4.249832 6.047627 5.619950 6.736175 5.367315 36 C 2.771228 4.032800 4.931164 5.831270 5.238570 37 H 4.302452 5.695394 6.323105 7.319672 6.617397 38 C 2.398509 3.781489 4.321048 5.225430 4.392656 39 H 3.254105 4.823443 4.335870 5.314203 3.860544 40 H 3.347366 4.200466 5.496410 6.275589 5.938907 16 17 18 19 20 16 C 0.000000 17 H 1.121441 0.000000 18 H 1.121918 1.790310 0.000000 19 C 1.503173 2.170806 2.167855 0.000000 20 H 2.165873 3.072463 2.720538 1.124664 0.000000 21 H 2.153073 2.366342 3.059205 1.121770 1.806282 22 C 2.470173 2.955357 2.547583 1.489642 2.139307 23 H 2.754814 2.811819 2.807962 2.142679 3.075662 24 H 2.658242 3.316049 2.264129 2.138579 2.526699 25 C 3.812498 4.318166 3.987620 2.481122 2.669016 26 H 4.020583 4.459377 4.475532 2.540770 2.617276 27 H 4.562166 4.879877 4.650327 3.355878 3.736371 28 C 4.642400 5.387388 4.633888 3.398192 3.116526 29 H 5.609319 6.289663 5.695969 4.254606 3.950875 30 H 4.996920 5.732671 4.735203 3.975403 3.817633 31 C 4.116818 5.064812 4.163842 3.020578 2.300552 32 C 4.659121 5.595220 4.977557 3.508188 2.530420 33 C 5.075771 6.122681 4.948155 4.240347 3.399818 34 C 4.647735 5.638095 5.038241 3.842042 2.720673 35 H 5.476614 6.319420 5.876663 4.184383 3.318408 36 C 5.136482 6.250923 5.006603 4.630588 3.669133 37 H 6.046189 7.065162 5.846000 5.160764 4.390288 38 C 4.844751 5.928437 4.984088 4.375789 3.297889 39 H 4.901157 5.783951 5.484346 4.129410 3.072032 40 H 5.737775 6.855116 5.437256 5.425511 4.545597 21 22 23 24 25 21 H 0.000000 22 C 2.148013 0.000000 23 H 2.461679 1.121603 0.000000 24 H 3.078122 1.122363 1.806716 0.000000 25 C 2.778158 1.502436 2.153937 2.152954 0.000000 26 H 2.422220 2.162032 2.729775 3.045050 1.122227 27 H 3.520486 2.133793 2.263519 2.707384 1.122473 28 C 3.930166 2.570494 3.440076 2.626285 1.525422 29 H 4.573191 3.466039 4.204117 3.684876 2.104342 30 H 4.663370 2.889366 3.621835 2.558539 2.178083 31 C 3.711860 2.814783 3.910726 2.730365 2.375540 32 C 3.910145 3.777154 4.852408 3.953800 3.232608 33 C 5.029015 4.090016 5.179816 3.709622 3.752306 34 C 4.252758 4.547343 5.617567 4.652717 4.394921 35 H 4.363551 4.355941 5.349565 4.685897 3.488212 36 C 5.463572 4.858347 5.955005 4.414222 4.859242 37 H 5.922165 4.795832 5.830299 4.367239 4.247006 38 C 5.036160 5.006837 6.093839 4.806239 5.088809 39 H 4.294221 5.060982 6.053131 5.339955 4.929168 40 H 6.341344 5.572641 6.625893 4.956021 5.678569 26 27 28 29 30 26 H 0.000000 27 H 1.803966 0.000000 28 C 2.156634 2.144663 0.000000 29 H 2.369012 2.389540 1.124754 0.000000 30 H 3.091288 2.443063 1.123901 1.815509 0.000000 31 C 2.700591 3.354389 1.502760 2.301688 2.159721 32 C 3.037407 4.253999 2.572906 2.908767 3.457052 33 C 4.129467 4.628111 2.566313 3.167155 2.790475 34 C 4.152717 5.488952 3.913907 4.375810 4.689359 35 H 3.067379 4.370001 2.827900 2.733759 3.813557 36 C 5.144195 5.837738 3.912062 4.584479 4.139280 37 H 4.685656 4.950150 2.826456 3.164231 2.822046 38 C 5.108314 6.171533 4.438177 5.067781 4.940326 39 H 4.469376 6.015443 4.677450 5.045029 5.559162 40 H 6.083378 6.595026 4.674147 5.374415 4.683367 31 32 33 34 35 31 C 0.000000 32 C 1.445185 0.000000 33 C 1.452731 1.987055 0.000000 34 C 2.536086 1.477598 2.614544 0.000000 35 H 2.205193 1.077738 2.733943 2.204379 0.000000 36 C 2.542597 2.609829 1.481873 2.332054 3.501895 37 H 2.216293 2.726721 1.077069 3.497255 3.167509 38 C 2.940828 2.430505 2.436997 1.387824 3.311095 39 H 3.421003 2.216551 3.673272 1.073851 2.616606 40 H 3.430027 3.667450 2.216967 3.346035 4.527231 36 37 38 39 40 36 C 0.000000 37 H 2.204821 0.000000 38 C 1.390616 3.310379 0.000000 39 H 3.346030 4.524405 2.180480 0.000000 40 H 1.073289 2.614688 2.184969 4.306676 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6882596 0.4817923 0.3191458 Leave Link 202 at Thu May 7 18:06:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 18:06:07 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= 554.522104662 ECS= 6.536921726 EG= 0.726536585 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 561.785562974 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.2254144823 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 Thu May 7 18:06:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 18:06:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:06:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:06:08 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.131609791057485 DIIS: error= 2.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.131609791057485 IErMin= 1 ErrMin= 2.96D-03 ErrMax= 2.96D-03 EMaxC= 1.00D-01 BMatC= 5.24D-04 BMatP= 5.24D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.18D-04 MaxDP=8.77D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.129638990653575 Delta-E= -0.001970800404 Rises=F Damp=F DIIS: error= 9.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.129638990653575 IErMin= 2 ErrMin= 9.87D-04 ErrMax= 9.87D-04 EMaxC= 1.00D-01 BMatC= 8.41D-05 BMatP= 5.24D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.87D-03 Coeff-Com: -0.542D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.537D+00 0.154D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.83D-04 MaxDP=5.91D-03 DE=-1.97D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.129129275646960 Delta-E= -0.000509715007 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.129129275646960 IErMin= 3 ErrMin= 2.34D-04 ErrMax= 2.34D-04 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 8.41D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: 0.264D+00-0.894D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.264D+00-0.891D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=1.61D-03 DE=-5.10D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.129083601654429 Delta-E= -0.000045673993 Rises=F Damp=F DIIS: error= 6.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.129083601654429 IErMin= 4 ErrMin= 6.69D-05 ErrMax= 6.69D-05 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 4.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D+00 0.450D+00-0.947D+00 0.163D+01 Coeff: -0.129D+00 0.450D+00-0.947D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.04D-05 MaxDP=7.84D-04 DE=-4.57D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.129075656230953 Delta-E= -0.000007945423 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.129075656230953 IErMin= 5 ErrMin= 4.54D-05 ErrMax= 4.54D-05 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 4.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-01-0.854D-01 0.217D+00-0.788D+00 0.163D+01 Coeff: 0.235D-01-0.854D-01 0.217D+00-0.788D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=7.61D-04 DE=-7.95D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.129071030003274 Delta-E= -0.000004626228 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.129071030003274 IErMin= 6 ErrMin= 3.62D-05 ErrMax= 3.62D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-02-0.134D-01 0.373D-01-0.411D-02-0.101D+01 0.199D+01 Coeff: 0.344D-02-0.134D-01 0.373D-01-0.411D-02-0.101D+01 0.199D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.97D-05 MaxDP=9.55D-04 DE=-4.63D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.129067112935331 Delta-E= -0.000003917068 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.129067112935331 IErMin= 7 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 7.73D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-02 0.210D-01-0.362D-01 0.839D-01-0.299D+00-0.253D+00 Coeff-Com: 0.149D+01 Coeff: -0.626D-02 0.210D-01-0.362D-01 0.839D-01-0.299D+00-0.253D+00 Coeff: 0.149D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=7.32D-04 DE=-3.92D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.129065191660288 Delta-E= -0.000001921275 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.129065191660288 IErMin= 8 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 7.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-02 0.211D-01-0.436D-01 0.897D-01-0.100D+00-0.196D+00 Coeff-Com: -0.150D+00 0.138D+01 Coeff: -0.610D-02 0.211D-01-0.436D-01 0.897D-01-0.100D+00-0.196D+00 Coeff: -0.150D+00 0.138D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=5.56D-04 DE=-1.92D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.129064386587515 Delta-E= -0.000000805073 Rises=F Damp=F DIIS: error= 9.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.129064386587515 IErMin= 9 ErrMin= 9.07D-06 ErrMax= 9.07D-06 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-02 0.129D-01-0.250D-01 0.392D-01-0.401D-01 0.146D+00 Coeff-Com: -0.460D+00 0.727D-01 0.126D+01 Coeff: -0.369D-02 0.129D-01-0.250D-01 0.392D-01-0.401D-01 0.146D+00 Coeff: -0.460D+00 0.727D-01 0.126D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.79D-04 DE=-8.05D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.129064170251695 Delta-E= -0.000000216336 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.129064170251695 IErMin=10 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-03 0.272D-02-0.472D-02-0.240D-02 0.347D-01-0.115D-01 Coeff-Com: 0.954D-02-0.246D+00-0.311D-01 0.125D+01 Coeff: -0.835D-03 0.272D-02-0.472D-02-0.240D-02 0.347D-01-0.115D-01 Coeff: 0.954D-02-0.246D+00-0.311D-01 0.125D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.17D-06 MaxDP=1.37D-04 DE=-2.16D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.129064129097401 Delta-E= -0.000000041154 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.129064129097401 IErMin=11 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-03 0.226D-02-0.528D-02 0.787D-02-0.168D-02 0.168D-01 Coeff-Com: -0.188D-01-0.250D-02-0.113D+00-0.167D-01 0.113D+01 Coeff: -0.580D-03 0.226D-02-0.528D-02 0.787D-02-0.168D-02 0.168D-01 Coeff: -0.188D-01-0.250D-02-0.113D+00-0.167D-01 0.113D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.97D-05 DE=-4.12D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.129064124977163 Delta-E= -0.000000004120 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.129064124977163 IErMin=12 ErrMin= 5.53D-07 ErrMax= 5.53D-07 EMaxC= 1.00D-01 BMatC= 5.72D-11 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-04-0.219D-03 0.736D-03-0.207D-02 0.400D-03 0.206D-02 Coeff-Com: 0.183D-02-0.166D-04 0.223D-01-0.435D-01-0.234D+00 0.125D+01 Coeff: 0.415D-04-0.219D-03 0.736D-03-0.207D-02 0.400D-03 0.206D-02 Coeff: 0.183D-02-0.166D-04 0.223D-01-0.435D-01-0.234D+00 0.125D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=6.82D-06 DE=-4.12D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.129064124599381 Delta-E= -0.000000000378 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.129064124599381 IErMin=13 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 5.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-04 0.165D-03-0.445D-03 0.967D-03-0.851D-03 0.390D-03 Coeff-Com: -0.779D-03 0.665D-03-0.827D-02 0.126D-01 0.714D-01-0.559D+00 Coeff-Com: 0.148D+01 Coeff: -0.387D-04 0.165D-03-0.445D-03 0.967D-03-0.851D-03 0.390D-03 Coeff: -0.779D-03 0.665D-03-0.827D-02 0.126D-01 0.714D-01-0.559D+00 Coeff: 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=3.37D-06 DE=-3.78D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.129064124530828 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.129064124530828 IErMin=14 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 7.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-05-0.197D-05 0.220D-04-0.550D-04 0.245D-03-0.356D-03 Coeff-Com: 0.431D-04-0.149D-03 0.318D-02-0.566D-02-0.259D-01 0.217D+00 Coeff-Com: -0.890D+00 0.170D+01 Coeff: -0.185D-05-0.197D-05 0.220D-04-0.550D-04 0.245D-03-0.356D-03 Coeff: 0.431D-04-0.149D-03 0.318D-02-0.566D-02-0.259D-01 0.217D+00 Coeff: -0.890D+00 0.170D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.27D-08 MaxDP=2.01D-06 DE=-6.86D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.129064124516731 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.129064124516731 IErMin=15 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 9.56D-14 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-05-0.188D-05-0.552D-05 0.376D-04 0.987D-05-0.120D-03 Coeff-Com: 0.319D-04 0.914D-05-0.668D-03 0.152D-02 0.578D-02-0.487D-01 Coeff-Com: 0.233D+00-0.669D+00 0.148D+01 Coeff: 0.137D-05-0.188D-05-0.552D-05 0.376D-04 0.987D-05-0.120D-03 Coeff: 0.319D-04 0.914D-05-0.668D-03 0.152D-02 0.578D-02-0.487D-01 Coeff: 0.233D+00-0.669D+00 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=5.46D-07 DE=-1.41D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.129064124519573 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 6.43D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.129064124516731 IErMin=16 ErrMin= 6.43D-09 ErrMax= 6.43D-09 EMaxC= 1.00D-01 BMatC= 9.01D-15 BMatP= 9.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.467D-05-0.863D-05 0.806D-05 0.706D-05 0.768D-07 Coeff-Com: -0.848D-05-0.713D-05 0.928D-04-0.305D-03-0.648D-03 0.637D-02 Coeff-Com: -0.287D-01 0.102D+00-0.472D+00 0.139D+01 Coeff: -0.140D-05 0.467D-05-0.863D-05 0.806D-05 0.706D-05 0.768D-07 Coeff: -0.848D-05-0.713D-05 0.928D-04-0.305D-03-0.648D-03 0.637D-02 Coeff: -0.287D-01 0.102D+00-0.472D+00 0.139D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=1.35D-07 DE= 2.84D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=8.11D-09 MaxDP=1.35D-07 DE= 2.84D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.129064124520 A.U. after 17 cycles Convg = 0.8114D-08 -V/T = 1.0009 KE=-1.435938311763D+02 PE=-1.095477313343D+03 EE= 5.899747941612D+02 Leave Link 502 at Thu May 7 18:06:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:06:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 18:06:08 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0521019152 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 18:06:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.769D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 18:06:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:06:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.905957231238 Leave Link 401 at Thu May 7 18:06:10 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 18:06:12 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000325 CU -0.000486 UV -0.000512 TOTAL -230.568131 ITN= 1 MaxIt= 64 E= -230.5668082551 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5682017673 DE=-1.39D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5683191453 DE=-1.17D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5683576690 DE=-3.85D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5683410017 DE= 1.67D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5683144485 DE= 2.66D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5682968211 DE= 1.76D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5682853117 DE= 1.15D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5682782422 DE= 7.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5682743193 DE= 3.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5682718598 DE= 2.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5682704303 DE= 1.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5682695466 DE= 8.84D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5682690239 DE= 5.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5682687049 DE= 3.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5682685147 DE= 1.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5682683996 DE= 1.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5682683307 DE= 6.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5682682893 DE= 4.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5682682644 DE= 2.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5682682495 DE= 1.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5682682406 DE= 8.90D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5726132644 ( 3) 0.8365461 ( 29)-0.2423655 ( 12) 0.2200868 ( 26)-0.2078233 ( 7) 0.1665529 ( 14)-0.1630418 ( 2) 0.1314260 ( 55) 0.1146411 ( 66)-0.0776889 ( 13) 0.0752621 ( 110)-0.0723531 ( 75) 0.0589991 ( 40)-0.0585444 ( 44)-0.0570704 ( 60) 0.0515278 ( 57)-0.0499664 ( 124) 0.0484328 ( 34)-0.0413255 ( 119) 0.0393615 ( 50) 0.0369331 ( 103) 0.0368274 ( 8)-0.0360212 ( 5)-0.0355556 ( 74)-0.0346045 ( 88)-0.0294574 ( 22)-0.0288287 ( 98)-0.0274855 ( 21) 0.0269269 ( 72)-0.0269001 ( 10) 0.0264432 ( 157)-0.0261424 ( 67)-0.0258014 ( 30)-0.0253231 ( 158) 0.0241888 ( 146) 0.0241478 ( 108) 0.0234114 ( 17)-0.0233226 ( 27)-0.0229456 ( 130)-0.0224737 ( 24)-0.0223207 ( 92)-0.0222352 ( 83)-0.0218084 ( 143) 0.0201110 ( 149)-0.0198526 ( 141) 0.0197098 ( 73)-0.0192862 ( 35)-0.0191530 ( 117) 0.0188519 ( 100)-0.0183630 ( 56) 0.0183407 ( ( 2) EIGENVALUE -230.5682682353 ( 2) 0.8541557 ( 8)-0.2482570 ( 5)-0.2168727 ( 24)-0.1451584 ( 3)-0.1276799 ( 35)-0.1182968 ( 79)-0.1165186 ( 51)-0.1145074 ( 61)-0.0951730 ( 28) 0.0887776 ( 90)-0.0831048 ( 107) 0.0728712 ( 46)-0.0718573 ( 63)-0.0669754 ( 36) 0.0655195 ( 59) 0.0634258 ( 42)-0.0624693 ( 38) 0.0592125 ( 4)-0.0414488 ( 120)-0.0410417 ( 37)-0.0407378 ( 53)-0.0394484 ( 16) 0.0392311 ( 29) 0.0383388 ( 26) 0.0338977 ( 12)-0.0334272 ( 150)-0.0300554 ( 112) 0.0293138 ( 48)-0.0292426 ( 7)-0.0277524 ( 62)-0.0271655 ( 47) 0.0264973 ( 134)-0.0254946 ( 14) 0.0252691 ( 128)-0.0246485 ( 126)-0.0245766 ( 105) 0.0241608 ( 58) 0.0216728 ( 125) 0.0216642 ( 43)-0.0212925 ( 93)-0.0206683 ( 129) 0.0203341 ( 52)-0.0200305 ( 174) 0.0197197 ( 55)-0.0184919 ( 25) 0.0174899 ( 170)-0.0165833 ( 76) 0.0161501 ( 33) 0.0159675 ( 64)-0.0157058 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.181152D+01 2 0.588384D-02 0.191597D+01 3 0.397622D+00 -0.499054D-01 0.101931D+01 4 -0.648338D-01 -0.117972D-02 -0.296980D+00 0.991660D+00 5 0.108481D+00 0.185114D-01 -0.519795D-01 -0.360140D+00 0.170510D+00 6 -0.578147D-01 -0.274028D-03 -0.329174D-01 -0.276223D-01 -0.142919D-02 6 6 0.910399D-01 Density Matrix for State 1 1 2 3 4 5 1 0.173758D+01 2 -0.588389D-02 0.193571D+01 3 -0.397622D+00 0.499053D-01 0.281039D+00 4 0.648337D-01 0.117979D-02 0.296980D+00 0.178804D+01 5 -0.108480D+00 -0.185115D-01 0.519795D-01 0.360140D+00 0.185664D+00 6 0.578147D-01 0.274047D-03 0.329174D-01 0.276223D-01 0.142912D-02 6 6 0.719548D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.177455D+01 2 -0.262220D-07 0.192584D+01 3 -0.113658D-06 -0.416183D-07 0.650174D+00 4 -0.461992D-07 0.360094D-07 0.215036D-06 0.138985D+01 5 0.105148D-06 -0.548272D-07 -0.780071D-08 0.198294D-07 0.178087D+00 6 -0.665688D-08 0.966329D-08 0.135482D-08 0.128401D-07 -0.341304D-07 6 6 0.814973D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 18:09:34 2009, MaxMem= 157286400 cpu: 200.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:09:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:09:34 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0043450 Derivative Coupling -0.0001811234 0.0006021158 -0.0006620144 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004127953 0.0018030691 -0.0012643262 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0211708002 0.0391329522 -0.0352060836 -0.0213570125 -0.0690814652 -0.0020735776 0.0352407188 0.0168779772 0.0356907359 0.0201423076 0.0185702665 0.0466768391 0.0054086105 -0.0004093952 -0.0008641758 -0.0131985477 -0.0444768502 -0.0037006723 0.0002462831 0.0039340096 -0.0051947227 -0.0018122184 0.0306803756 -0.0340719719 -0.0090967569 0.0025377983 0.0025973840 0.0061913343 -0.0001708536 -0.0019274145 Unscaled Gradient Difference -0.0002731288 -0.0005012952 0.0003712331 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009343951 0.0015846692 0.0034465249 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1001041101 -0.0041542146 0.0554103915 0.0525069398 -0.0491251447 0.0221921780 -0.0009121035 0.0024303115 -0.1215023422 -0.0078044808 0.0150364129 -0.0117464160 0.0199349760 -0.0172781296 0.0123998827 0.0147132123 0.0498961034 0.0258949884 0.0185408841 0.0104052382 -0.0183780946 0.0211851593 -0.0169177752 0.0205611205 -0.0036012806 0.0036548662 0.0040352759 -0.0132516725 0.0049689578 0.0073152578 Gradient of iOther State -0.0032818012 -0.0010805605 -0.0013253715 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0075941533 0.0042180717 0.0001928504 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0861414842 -0.0178172066 -0.0430527160 -0.0328472000 0.0700856776 -0.0184074014 0.0004902058 0.0027175571 0.1062493700 -0.0053109663 -0.0238896030 -0.0089618439 -0.0229286113 0.0162202810 -0.0116208068 -0.0175735767 -0.0432055874 -0.0284768938 -0.0208805088 -0.0121552039 0.0186839556 -0.0127429549 0.0127048069 -0.0028442381 0.0082931439 -0.0041974490 -0.0042264865 0.0130466321 -0.0036007839 -0.0062104180 Gradient of iVec State. -0.0035549300 -0.0015818557 -0.0009541385 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0066597581 0.0058027409 0.0036393752 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0139626260 -0.0219714212 0.0123576754 0.0196597397 0.0209605329 0.0037847766 -0.0004218977 0.0051478686 -0.0152529721 -0.0131154471 -0.0088531901 -0.0207082598 -0.0029936353 -0.0010578486 0.0007790760 -0.0028603644 0.0066905160 -0.0025819054 -0.0023396246 -0.0017499656 0.0003058610 0.0084422044 -0.0042129683 0.0177168824 0.0046918633 -0.0005425827 -0.0001912106 -0.0002050404 0.0013681739 0.0011048398 The angle between DerCp and UGrDif has cos=-0.222 and it is: 1.794 rad or :102.80 degrees. The length**2 of DerCp is:0.0187 and GrDif is:0.0405 But the length of DerCp is:0.1366 and GrDif is:0.2011 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1366) and UGrDif(L=0.2011) is 102.80 degs Angle of Force (L=0.0568) and UGrDif(L=0.2011) is 63.51 degs Angle of Force (L=0.0568) and DerCp (L=0.1366) is 138.51 degs Projected Gradient of iVec State. -0.0035836822 -0.0013690850 -0.0011731133 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0066201667 0.0061832907 0.0029935316 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0116538741 -0.0105067391 -0.0022534671 0.0092251102 0.0054167611 0.0013501853 0.0096672455 0.0097414823 0.0049917986 -0.0067432258 -0.0048269979 -0.0064687235 -0.0031145388 0.0002625999 -0.0004975912 -0.0078340861 -0.0100962776 -0.0057867289 -0.0038114250 -0.0014974106 0.0003580751 0.0061656151 0.0059113612 0.0063259001 0.0024065779 -0.0001254156 0.0002112540 0.0026561166 0.0009064306 -0.0000511207 Projected Ivec Gradient: RMS= 0.00309 MAX= 0.01165 Leave Link 1003 at Thu May 7 18:10:46 2009, MaxMem= 157286400 cpu: 71.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.021971421 RMS 0.005183127 Leave Link 716 at Thu May 7 18:10:46 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 Thu May 7 18:10:47 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.206039643 ECS= 2.193016331 EG= 0.226729488 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.625785462 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 119.9102072964 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 Thu May 7 18:10:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 18:10:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:10:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:10:54 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=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.211150825716786 DIIS: error= 2.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211150825716786 IErMin= 1 ErrMin= 2.97D-03 ErrMax= 2.97D-03 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 4.49D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.43D-03 MaxDP=8.80D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.209427467828562 Delta-E= -0.001723357888 Rises=F Damp=F DIIS: error= 9.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.209427467828562 IErMin= 2 ErrMin= 9.95D-04 ErrMax= 9.95D-04 EMaxC= 1.00D-01 BMatC= 7.49D-05 BMatP= 4.49D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.95D-03 Coeff-Com: -0.555D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.549D+00 0.155D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=5.99D-03 DE=-1.72D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.208957186174516 Delta-E= -0.000470281654 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.208957186174516 IErMin= 3 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 4.55D-06 BMatP= 7.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.279D+00-0.934D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D+00-0.932D+00 0.165D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.11D-04 MaxDP=1.74D-03 DE=-4.70D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.208913776638894 Delta-E= -0.000043409536 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.208913776638894 IErMin= 4 ErrMin= 6.01D-05 ErrMax= 6.01D-05 EMaxC= 1.00D-01 BMatC= 4.15D-07 BMatP= 4.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D+00 0.570D+00-0.112D+01 0.172D+01 Coeff: -0.167D+00 0.570D+00-0.112D+01 0.172D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=7.90D-04 DE=-4.34D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.208906476637097 Delta-E= -0.000007300002 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.208906476637097 IErMin= 5 ErrMin= 4.56D-05 ErrMax= 4.56D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 4.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D+00-0.484D+00 0.988D+00-0.195D+01 0.231D+01 Coeff: 0.140D+00-0.484D+00 0.988D+00-0.195D+01 0.231D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=1.00D-03 DE=-7.30D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.208901087668409 Delta-E= -0.000005388969 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.208901087668409 IErMin= 6 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 8.42D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.389D+00-0.810D+00 0.178D+01-0.323D+01 0.298D+01 Coeff: -0.112D+00 0.389D+00-0.810D+00 0.178D+01-0.323D+01 0.298D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=1.41D-03 DE=-5.39D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.208896928131452 Delta-E= -0.000004159537 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.208896928131452 IErMin= 7 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 8.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.477D-01 0.969D-01-0.215D+00 0.602D+00-0.113D+01 Coeff-Com: 0.168D+01 Coeff: 0.137D-01-0.477D-01 0.969D-01-0.215D+00 0.602D+00-0.113D+01 Coeff: 0.168D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=6.17D-04 DE=-4.16D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.208896148772652 Delta-E= -0.000000779359 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.208896148772652 IErMin= 8 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.125D-01-0.239D-01 0.204D-01 0.173D-01 0.590D-01 Coeff-Com: -0.713D+00 0.163D+01 Coeff: -0.352D-02 0.125D-01-0.239D-01 0.204D-01 0.173D-01 0.590D-01 Coeff: -0.713D+00 0.163D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.98D-05 MaxDP=2.56D-04 DE=-7.79D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.208896022518246 Delta-E= -0.000000126254 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.208896022518246 IErMin= 9 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 6.28D-10 BMatP= 4.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.131D-02 0.376D-02-0.118D-01 0.241D-01-0.388D-01 Coeff-Com: 0.176D+00-0.640D+00 0.149D+01 Coeff: 0.250D-03-0.131D-02 0.376D-02-0.118D-01 0.241D-01-0.388D-01 Coeff: 0.176D+00-0.640D+00 0.149D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=6.40D-05 DE=-1.26D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.208896012675140 Delta-E= -0.000000009843 Rises=F Damp=F DIIS: error= 8.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.208896012675140 IErMin=10 ErrMin= 8.41D-07 ErrMax= 8.41D-07 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 6.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-03 0.239D-02-0.499D-02 0.886D-02-0.439D-02 0.260D-02 Coeff-Com: -0.439D-01 0.180D+00-0.668D+00 0.153D+01 Coeff: -0.653D-03 0.239D-02-0.499D-02 0.886D-02-0.439D-02 0.260D-02 Coeff: -0.439D-01 0.180D+00-0.668D+00 0.153D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=1.53D-05 DE=-9.84D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.208896011807951 Delta-E= -0.000000000867 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.208896011807951 IErMin=11 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 5.80D-12 BMatP= 7.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.753D-03-0.140D-02 0.223D-02-0.481D-02 0.260D-02 Coeff-Com: 0.169D-01-0.705D-01 0.267D+00-0.793D+00 0.158D+01 Coeff: -0.236D-03 0.753D-03-0.140D-02 0.223D-02-0.481D-02 0.260D-02 Coeff: 0.169D-01-0.705D-01 0.267D+00-0.793D+00 0.158D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=6.61D-07 MaxDP=4.06D-06 DE=-8.67D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.208896011740080 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.208896011740080 IErMin=12 ErrMin= 6.85D-08 ErrMax= 6.85D-08 EMaxC= 1.00D-01 BMatC= 5.02D-13 BMatP= 5.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.594D-04-0.181D-03 0.321D-03-0.467D-03 0.196D-02-0.160D-02 Coeff-Com: -0.647D-02 0.305D-01-0.122D+00 0.375D+00-0.952D+00 0.167D+01 Coeff: 0.594D-04-0.181D-03 0.321D-03-0.467D-03 0.196D-02-0.160D-02 Coeff: -0.647D-02 0.305D-01-0.122D+00 0.375D+00-0.952D+00 0.167D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=1.21D-06 DE=-6.79D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.208896011734240 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.208896011734240 IErMin=13 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D-01 BMatC= 3.97D-14 BMatP= 5.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-04 0.122D-03-0.231D-03 0.303D-03-0.854D-03 0.648D-03 Coeff-Com: 0.198D-02-0.100D-01 0.446D-01-0.143D+00 0.397D+00-0.896D+00 Coeff-Com: 0.161D+01 Coeff: -0.376D-04 0.122D-03-0.231D-03 0.303D-03-0.854D-03 0.648D-03 Coeff: 0.198D-02-0.100D-01 0.446D-01-0.143D+00 0.397D+00-0.896D+00 Coeff: 0.161D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=2.88D-07 DE=-5.84D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.208896011733799 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.20D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.208896011733799 IErMin=14 ErrMin= 5.20D-09 ErrMax= 5.20D-09 EMaxC= 1.00D-01 BMatC= 3.54D-15 BMatP= 3.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-05 0.872D-05-0.195D-04 0.687D-04 0.125D-04-0.420D-04 Coeff-Com: -0.116D-03 0.948D-03-0.613D-02 0.207D-01-0.641D-01 0.172D+00 Coeff-Com: -0.568D+00 0.144D+01 Coeff: -0.232D-05 0.872D-05-0.195D-04 0.687D-04 0.125D-04-0.420D-04 Coeff: -0.116D-03 0.948D-03-0.613D-02 0.207D-01-0.641D-01 0.172D+00 Coeff: -0.568D+00 0.144D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.13D-07 DE=-4.41D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.208896011733771 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.93D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.208896011733771 IErMin=15 ErrMin= 1.93D-09 ErrMax= 1.93D-09 EMaxC= 1.00D-01 BMatC= 3.48D-16 BMatP= 3.54D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-05-0.718D-05 0.132D-04-0.301D-04 0.524D-04-0.177D-04 Coeff-Com: -0.304D-03 0.107D-02-0.315D-02 0.872D-02-0.189D-01 0.284D-01 Coeff-Com: 0.582D-01-0.589D+00 0.152D+01 Coeff: 0.231D-05-0.718D-05 0.132D-04-0.301D-04 0.524D-04-0.177D-04 Coeff: -0.304D-03 0.107D-02-0.315D-02 0.872D-02-0.189D-01 0.284D-01 Coeff: 0.582D-01-0.589D+00 0.152D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=2.55D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.63D-09 MaxDP=2.55D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.208896011734 A.U. after 16 cycles Convg = 0.4625D-08 -V/T = 1.0042 KE=-4.945071955912D+01 PE=-1.695368675930D+02 EE= 9.928627586743D+01 Leave Link 502 at Thu May 7 18:10:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:10:54 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.208896011734 ONIOM: gridpoint 2 method: high system: model energy: -230.568268235320 ONIOM: gridpoint 3 method: low system: real energy: 0.129064124520 ONIOM: extrapolated energy = -230.648100122534 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1370) and UGrDif(L=0.2015) is 102.82 degs Angle of Force (L=0.0553) and UGrDif(L=0.2015) is 63.70 degs Angle of Force (L=0.0553) and DerCp (L=0.1370) is 140.47 degs Conical Intersection: SCoef= 0.04312557 EDif= -0.00434503 (' Scaled Projected Gradient of iVec State. ') -0.0026038485 -0.0010075994 -0.0008372333 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0047594251 0.0045330879 0.0022844121 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0146543009 -0.0089057620 0.0011994229 0.0116929079 0.0029481777 0.0024056754 0.0096869135 0.0098877480 -0.0007433693 -0.0070796015 -0.0040760215 -0.0069456557 -0.0021533637 -0.0005628009 0.0000926920 -0.0071555109 -0.0077945561 -0.0045574257 -0.0029260468 -0.0009937244 -0.0005284081 0.0061803152 0.0047745850 0.0069268059 0.0022183782 0.0000535786 0.0004085116 0.0020347322 0.0011432873 0.0002945720 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:10:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002603848 0.001007599 0.000837233 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.004759425 -0.004533088 -0.002284412 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.014654301 0.008905762 -0.001199423 32 6 -0.011692908 -0.002948178 -0.002405675 33 6 -0.009686914 -0.009887748 0.000743369 34 6 0.007079601 0.004076021 0.006945656 35 1 0.002153364 0.000562801 -0.000092692 36 6 0.007155511 0.007794556 0.004557426 37 1 0.002926047 0.000993724 0.000528408 38 6 -0.006180315 -0.004774585 -0.006926806 39 1 -0.002218378 -0.000053579 -0.000408512 40 1 -0.002034732 -0.001143287 -0.000294572 ------------------------------------------------------------------- Cartesian Forces: Max 0.014654301 RMS 0.002997037 Leave Link 716 at Thu May 7 18:10:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006655326 RMS 0.001045877 Search for a local minimum. Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- 0.00377 0.00654 0.00728 0.00749 0.00800 Eigenvalues --- 0.00821 0.00863 0.01029 0.01126 0.01268 Eigenvalues --- 0.01457 0.01585 0.01714 0.01758 0.01910 Eigenvalues --- 0.02804 0.02850 0.03548 0.03689 0.03856 Eigenvalues --- 0.03999 0.04068 0.04362 0.04503 0.04854 Eigenvalues --- 0.04957 0.05075 0.05139 0.05167 0.05170 Eigenvalues --- 0.05182 0.05331 0.05426 0.05816 0.06473 Eigenvalues --- 0.06862 0.07222 0.07580 0.08034 0.08047 Eigenvalues --- 0.08086 0.08114 0.08316 0.08433 0.08556 Eigenvalues --- 0.08690 0.08987 0.09210 0.09928 0.10390 Eigenvalues --- 0.11635 0.11953 0.12032 0.12161 0.12206 Eigenvalues --- 0.12379 0.12455 0.12712 0.14217 0.15171 Eigenvalues --- 0.15683 0.15994 0.16005 0.16040 0.18465 Eigenvalues --- 0.20368 0.21833 0.21895 0.21916 0.21938 Eigenvalues --- 0.22056 0.23851 0.26280 0.26673 0.28719 Eigenvalues --- 0.29755 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31277 0.31311 0.31314 Eigenvalues --- 0.31325 0.31327 0.31339 0.31341 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31541 0.31720 0.31959 Eigenvalues --- 0.32022 0.32469 0.32728 0.33171 0.33630 Eigenvalues --- 0.34342 0.36301 0.36492 0.36786 0.37022 Eigenvalues --- 0.38060 0.40192 0.49820 0.531581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 64.53 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.01592309 RMS(Int)= 0.00053860 Iteration 2 RMS(Cart)= 0.00046364 RMS(Int)= 0.00033720 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00033720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84848 0.00009 0.00000 0.00040 0.00043 2.84890 R4 2.81651 -0.00210 0.00000 -0.00627 -0.00626 2.81025 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.82974 -0.00007 0.00000 -0.00015 -0.00016 2.82958 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80827 -0.00014 0.00000 -0.00042 -0.00042 2.80785 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84507 -0.00007 0.00000 -0.00016 -0.00018 2.84489 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 -0.00001 -0.00001 2.11991 R16 2.82366 -0.00017 0.00000 -0.00054 -0.00055 2.82311 R17 2.11922 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12012 0.00000 0.00000 0.00001 0.00001 2.12012 R19 2.84058 -0.00012 0.00000 -0.00050 -0.00053 2.84006 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.81502 -0.00015 0.00000 -0.00050 -0.00049 2.81452 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.83919 -0.00012 0.00000 -0.00047 -0.00050 2.83870 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88263 0.00002 0.00000 0.00000 0.00000 2.88263 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12387 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.83980 -0.00666 0.00000 -0.02206 -0.02205 2.81776 R32 2.73100 0.00414 0.00000 0.01140 0.01162 2.74262 R33 2.74526 -0.00041 0.00000 -0.00280 -0.00248 2.74278 R34 2.79226 -0.00429 0.00000 -0.01407 -0.01416 2.77810 R35 2.03663 -0.00054 0.00000 -0.00148 -0.00148 2.03514 R36 2.80033 -0.00558 0.00000 -0.02186 -0.02165 2.77868 R37 2.03536 -0.00015 0.00000 -0.00040 -0.00040 2.03497 R38 2.62261 0.00407 0.00000 0.00974 0.00934 2.63195 R39 2.02928 0.00011 0.00000 0.00029 0.00029 2.02958 R40 2.62788 0.00162 0.00000 0.00301 0.00276 2.63064 R41 2.02822 0.00049 0.00000 0.00116 0.00116 2.02939 A1 1.88412 0.00008 0.00000 -0.00060 -0.00059 1.88353 A2 1.85283 -0.00016 0.00000 0.00002 0.00002 1.85285 A3 1.91700 -0.00017 0.00000 0.00001 -0.00003 1.91697 A4 1.89620 -0.00022 0.00000 -0.00189 -0.00193 1.89427 A5 1.87712 -0.00022 0.00000 -0.00192 -0.00193 1.87519 A6 2.03205 0.00067 0.00000 0.00411 0.00418 2.03623 A7 1.89982 -0.00006 0.00000 0.00046 0.00045 1.90027 A8 1.91442 -0.00012 0.00000 -0.00155 -0.00158 1.91283 A9 1.91851 0.00030 0.00000 0.00241 0.00248 1.92099 A10 1.88220 0.00005 0.00000 -0.00035 -0.00034 1.88186 A11 1.94866 -0.00006 0.00000 0.00043 0.00039 1.94905 A12 1.89975 -0.00011 0.00000 -0.00150 -0.00150 1.89825 A13 1.91034 0.00001 0.00000 0.00059 0.00060 1.91094 A14 1.90256 0.00002 0.00000 -0.00065 -0.00063 1.90193 A15 1.96678 -0.00006 0.00000 0.00017 0.00011 1.96690 A16 1.87442 -0.00001 0.00000 -0.00003 -0.00004 1.87438 A17 1.89460 0.00005 0.00000 0.00083 0.00086 1.89546 A18 1.91290 -0.00002 0.00000 -0.00090 -0.00090 1.91200 A19 1.91521 -0.00002 0.00000 0.00003 0.00002 1.91523 A20 1.89037 0.00000 0.00000 0.00001 0.00001 1.89038 A21 1.98026 0.00003 0.00000 -0.00011 -0.00008 1.98018 A22 1.85781 0.00000 0.00000 0.00002 0.00002 1.85783 A23 1.93200 -0.00001 0.00000 0.00022 0.00021 1.93220 A24 1.88339 -0.00001 0.00000 -0.00017 -0.00017 1.88322 A25 1.91542 0.00013 0.00000 0.00082 0.00084 1.91626 A26 1.94011 0.00007 0.00000 -0.00015 -0.00016 1.93995 A27 1.91663 -0.00033 0.00000 -0.00141 -0.00144 1.91518 A28 1.84957 -0.00005 0.00000 0.00021 0.00020 1.84977 A29 1.90635 0.00011 0.00000 0.00064 0.00065 1.90700 A30 1.93448 0.00009 0.00000 0.00000 0.00002 1.93450 A31 1.93078 0.00014 0.00000 0.00113 0.00114 1.93193 A32 1.91600 0.00007 0.00000 -0.00029 -0.00026 1.91575 A33 1.90666 -0.00034 0.00000 -0.00186 -0.00193 1.90473 A34 1.84810 -0.00006 0.00000 0.00024 0.00022 1.84833 A35 1.93320 0.00014 0.00000 0.00112 0.00116 1.93435 A36 1.92864 0.00007 0.00000 -0.00027 -0.00026 1.92838 A37 1.92307 -0.00002 0.00000 -0.00071 -0.00074 1.92233 A38 1.90865 0.00003 0.00000 0.00064 0.00064 1.90928 A39 1.94169 -0.00001 0.00000 0.00010 0.00017 1.94186 A40 1.86821 0.00000 0.00000 0.00001 0.00002 1.86823 A41 1.90299 -0.00003 0.00000 -0.00072 -0.00073 1.90227 A42 1.91779 0.00004 0.00000 0.00066 0.00063 1.91843 A43 1.91069 0.00004 0.00000 0.00048 0.00050 1.91119 A44 1.90435 0.00004 0.00000 0.00004 0.00009 1.90445 A45 1.95545 -0.00014 0.00000 -0.00112 -0.00124 1.95421 A46 1.87184 -0.00002 0.00000 0.00013 0.00011 1.87195 A47 1.91086 0.00007 0.00000 0.00073 0.00078 1.91163 A48 1.90875 0.00002 0.00000 -0.00021 -0.00019 1.90856 A49 1.92123 0.00000 0.00000 0.00003 -0.00001 1.92122 A50 1.88294 -0.00003 0.00000 -0.00003 0.00000 1.88294 A51 2.02795 0.00005 0.00000 -0.00003 -0.00002 2.02793 A52 1.86683 0.00001 0.00000 0.00001 0.00001 1.86684 A53 1.88704 -0.00001 0.00000 0.00005 0.00006 1.88710 A54 1.87102 -0.00002 0.00000 -0.00003 -0.00005 1.87097 A55 1.81698 -0.00017 0.00000 -0.00066 -0.00070 1.81629 A56 1.91405 -0.00010 0.00000 -0.00005 -0.00003 1.91401 A57 1.80366 0.00042 0.00000 0.00198 0.00201 1.80567 A58 1.87938 0.00006 0.00000 -0.00032 -0.00031 1.87907 A59 2.12340 -0.00012 0.00000 -0.00052 -0.00050 2.12290 A60 1.91597 -0.00009 0.00000 -0.00031 -0.00035 1.91562 A61 2.12152 0.00052 0.00000 -0.00786 -0.00846 2.11307 A62 2.10345 0.00187 0.00000 -0.00005 -0.00081 2.10263 A63 1.51108 -0.00359 0.00000 -0.03448 -0.03445 1.47663 A64 2.10102 0.00083 0.00000 -0.00078 -0.00098 2.10004 A65 2.11501 -0.00219 0.00000 -0.00903 -0.01014 2.10486 A66 2.06634 0.00141 0.00000 0.01264 0.01149 2.07783 A67 2.09591 0.00239 0.00000 0.00223 0.00098 2.09689 A68 2.12296 -0.00375 0.00000 -0.01234 -0.01496 2.10800 A69 2.06183 0.00152 0.00000 0.01822 0.01549 2.07732 A70 2.02461 0.00039 0.00000 -0.00173 -0.00193 2.02268 A71 2.09073 0.00111 0.00000 0.00844 0.00820 2.09893 A72 2.16766 -0.00148 0.00000 -0.00603 -0.00625 2.16141 A73 2.02525 0.00098 0.00000 -0.00562 -0.00540 2.01985 A74 2.08591 0.00133 0.00000 0.01320 0.01268 2.09859 A75 2.17195 -0.00230 0.00000 -0.00708 -0.00757 2.16438 A76 2.14655 0.00146 0.00000 0.00658 0.00661 2.15316 A77 2.14071 0.00200 0.00000 0.00785 0.00788 2.14859 A78 1.99213 -0.00347 0.00000 -0.01408 -0.01412 1.97801 D1 3.05460 -0.00008 0.00000 0.00186 0.00184 3.05644 D2 0.99899 -0.00004 0.00000 0.00291 0.00290 1.00189 D3 -1.08923 -0.00001 0.00000 0.00422 0.00420 -1.08503 D4 1.03217 0.00001 0.00000 0.00345 0.00345 1.03561 D5 -1.02344 0.00006 0.00000 0.00451 0.00451 -1.01893 D6 -3.11166 0.00008 0.00000 0.00582 0.00581 -3.10586 D7 -1.08909 0.00001 0.00000 0.00460 0.00459 -1.08450 D8 3.13848 0.00006 0.00000 0.00566 0.00565 -3.13905 D9 1.05026 0.00008 0.00000 0.00697 0.00695 1.05721 D10 0.25099 -0.00012 0.00000 -0.00170 -0.00158 0.24940 D11 -2.79157 0.00022 0.00000 -0.00554 -0.00568 -2.79725 D12 2.29725 -0.00024 0.00000 -0.00350 -0.00340 2.29385 D13 -0.74530 0.00010 0.00000 -0.00734 -0.00750 -0.75280 D14 -1.85462 -0.00025 0.00000 -0.00467 -0.00459 -1.85921 D15 1.38601 0.00009 0.00000 -0.00851 -0.00868 1.37732 D16 0.53561 -0.00006 0.00000 -0.00524 -0.00525 0.53036 D17 2.58109 -0.00005 0.00000 -0.00532 -0.00532 2.57577 D18 -1.57434 -0.00009 0.00000 -0.00682 -0.00684 -1.58118 D19 2.64584 0.00003 0.00000 -0.00273 -0.00274 2.64310 D20 -1.59187 0.00004 0.00000 -0.00282 -0.00281 -1.59468 D21 0.53588 -0.00001 0.00000 -0.00431 -0.00432 0.53156 D22 -1.56153 -0.00002 0.00000 -0.00387 -0.00389 -1.56541 D23 0.48395 -0.00001 0.00000 -0.00395 -0.00396 0.48000 D24 2.61171 -0.00006 0.00000 -0.00545 -0.00547 2.60623 D25 0.94316 0.00001 0.00000 0.00218 0.00218 0.94534 D26 -1.07822 0.00002 0.00000 0.00213 0.00213 -1.07608 D27 3.11434 0.00001 0.00000 0.00240 0.00240 3.11674 D28 -1.17576 0.00000 0.00000 0.00075 0.00075 -1.17501 D29 3.08604 0.00000 0.00000 0.00070 0.00071 3.08675 D30 0.99541 -0.00001 0.00000 0.00098 0.00097 0.99639 D31 3.06506 -0.00001 0.00000 0.00082 0.00081 3.06587 D32 1.04368 -0.00001 0.00000 0.00077 0.00077 1.04445 D33 -1.04695 -0.00002 0.00000 0.00104 0.00103 -1.04592 D34 1.30993 0.00004 0.00000 0.00076 0.00076 1.31069 D35 -0.73037 -0.00002 0.00000 0.00010 0.00010 -0.73028 D36 -2.87745 0.00004 0.00000 0.00118 0.00119 -2.87627 D37 -2.81120 0.00002 0.00000 0.00089 0.00089 -2.81031 D38 1.43168 -0.00003 0.00000 0.00022 0.00022 1.43190 D39 -0.71540 0.00003 0.00000 0.00131 0.00131 -0.71409 D40 -0.78467 0.00002 0.00000 0.00093 0.00093 -0.78374 D41 -2.82497 -0.00004 0.00000 0.00027 0.00026 -2.82471 D42 1.31113 0.00002 0.00000 0.00135 0.00135 1.31248 D43 -2.84172 -0.00006 0.00000 -0.00316 -0.00319 -2.84490 D44 -0.80840 -0.00001 0.00000 -0.00238 -0.00239 -0.81079 D45 1.30899 -0.00010 0.00000 -0.00406 -0.00409 1.30490 D46 -0.74041 -0.00004 0.00000 -0.00263 -0.00264 -0.74305 D47 1.29291 0.00001 0.00000 -0.00185 -0.00185 1.29106 D48 -2.87289 -0.00008 0.00000 -0.00353 -0.00355 -2.87644 D49 1.29107 0.00001 0.00000 -0.00200 -0.00200 1.28907 D50 -2.95880 0.00006 0.00000 -0.00122 -0.00121 -2.96000 D51 -0.84141 -0.00002 0.00000 -0.00290 -0.00291 -0.84431 D52 -0.55456 0.00005 0.00000 0.00353 0.00353 -0.55103 D53 1.49432 0.00005 0.00000 0.00352 0.00351 1.49782 D54 -2.66726 0.00010 0.00000 0.00485 0.00484 -2.66242 D55 -2.68559 0.00001 0.00000 0.00263 0.00264 -2.68295 D56 -0.63671 0.00002 0.00000 0.00262 0.00261 -0.63410 D57 1.48489 0.00007 0.00000 0.00395 0.00395 1.48884 D58 1.55515 -0.00004 0.00000 0.00182 0.00181 1.55696 D59 -2.67916 -0.00004 0.00000 0.00180 0.00178 -2.67738 D60 -0.55756 0.00001 0.00000 0.00313 0.00312 -0.55444 D61 -1.11948 -0.00005 0.00000 -0.00337 -0.00339 -1.12287 D62 0.92412 -0.00003 0.00000 -0.00291 -0.00292 0.92120 D63 3.04040 -0.00007 0.00000 -0.00388 -0.00390 3.03650 D64 3.03928 0.00000 0.00000 -0.00207 -0.00209 3.03719 D65 -1.20031 0.00002 0.00000 -0.00161 -0.00162 -1.20192 D66 0.91597 -0.00002 0.00000 -0.00258 -0.00260 0.91337 D67 0.99679 0.00000 0.00000 -0.00205 -0.00205 0.99473 D68 3.04039 0.00002 0.00000 -0.00159 -0.00158 3.03881 D69 -1.12652 -0.00002 0.00000 -0.00256 -0.00256 -1.12908 D70 0.50444 0.00002 0.00000 0.00027 0.00025 0.50469 D71 2.53566 0.00001 0.00000 0.00029 0.00027 2.53592 D72 -1.64730 0.00000 0.00000 0.00021 0.00019 -1.64711 D73 -1.61877 0.00001 0.00000 -0.00010 -0.00009 -1.61887 D74 0.41244 0.00001 0.00000 -0.00008 -0.00008 0.41236 D75 2.51267 0.00000 0.00000 -0.00016 -0.00016 2.51252 D76 2.61818 -0.00001 0.00000 -0.00055 -0.00057 2.61761 D77 -1.63379 -0.00002 0.00000 -0.00054 -0.00056 -1.63434 D78 0.46644 -0.00003 0.00000 -0.00062 -0.00063 0.46581 D79 3.13101 0.00004 0.00000 0.00055 0.00052 3.13153 D80 -1.14533 -0.00002 0.00000 -0.00017 -0.00021 -1.14554 D81 0.89678 0.00005 0.00000 0.00048 0.00042 0.89720 D82 0.96158 0.00002 0.00000 0.00050 0.00049 0.96207 D83 2.96842 -0.00004 0.00000 -0.00023 -0.00024 2.96819 D84 -1.27266 0.00003 0.00000 0.00043 0.00039 -1.27226 D85 -1.04555 0.00003 0.00000 0.00048 0.00047 -1.04508 D86 0.96129 -0.00004 0.00000 -0.00025 -0.00026 0.96104 D87 3.00340 0.00003 0.00000 0.00041 0.00037 3.00377 D88 1.54688 0.00156 0.00000 0.02036 0.02045 1.56733 D89 -2.88098 -0.00160 0.00000 -0.03477 -0.03493 -2.91592 D90 -0.48010 0.00151 0.00000 0.01992 0.02003 -0.46008 D91 1.37522 -0.00165 0.00000 -0.03521 -0.03536 1.33986 D92 -2.69556 0.00162 0.00000 0.02120 0.02131 -2.67425 D93 -0.84023 -0.00153 0.00000 -0.03393 -0.03408 -0.87431 D94 -2.91375 0.00100 0.00000 -0.00354 -0.00347 -2.91722 D95 0.27185 -0.00058 0.00000 -0.08059 -0.08001 0.19184 D96 1.20392 0.00105 0.00000 0.02339 0.02345 1.22737 D97 -1.89367 -0.00053 0.00000 -0.05366 -0.05309 -1.94676 D98 2.90850 -0.00077 0.00000 -0.01143 -0.01123 2.89727 D99 -0.31027 0.00171 0.00000 0.11486 0.11396 -0.19631 D100 -1.19336 -0.00194 0.00000 -0.04432 -0.04432 -1.23768 D101 1.87106 0.00055 0.00000 0.08196 0.08087 1.95193 D102 -0.69106 -0.00135 0.00000 -0.00844 -0.00831 -0.69937 D103 2.43132 -0.00044 0.00000 0.02902 0.02917 2.46049 D104 2.40774 0.00009 0.00000 0.06596 0.06652 2.47426 D105 -0.75307 0.00101 0.00000 0.10342 0.10400 -0.64907 D106 0.67696 0.00205 0.00000 0.04165 0.04182 0.71878 D107 -2.45172 0.00146 0.00000 0.00081 0.00088 -2.45084 D108 -2.39013 -0.00011 0.00000 -0.07895 -0.07986 -2.46999 D109 0.76438 -0.00070 0.00000 -0.11979 -0.12080 0.64358 D110 3.11071 -0.00025 0.00000 -0.01506 -0.01514 3.09557 D111 -0.12223 -0.00031 0.00000 -0.01048 -0.01038 -0.13261 D112 -0.01072 -0.00125 0.00000 -0.05455 -0.05430 -0.06501 D113 3.03952 -0.00131 0.00000 -0.04997 -0.04953 2.98999 D114 -3.10778 0.00086 0.00000 0.00417 0.00424 -3.10354 D115 0.12482 0.00095 0.00000 -0.00032 -0.00044 0.12438 D116 0.02018 0.00151 0.00000 0.04744 0.04708 0.06726 D117 -3.03040 0.00160 0.00000 0.04295 0.04240 -2.98800 Item Value Threshold Converged? Maximum Force 0.006655 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.112506 0.001800 NO RMS Displacement 0.015972 0.001200 NO Predicted change in Energy=-1.575260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 18:10:55 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559913 4.527240 1.315391 2 1 0 2.222774 3.663532 1.950792 3 1 0 1.649979 4.974909 0.828989 4 6 0 3.437890 3.939468 0.240001 5 1 0 3.728925 4.753041 -0.476068 6 1 0 2.862525 3.165646 -0.334604 7 6 0 4.638019 3.288900 0.855226 8 1 0 4.371581 2.898100 1.873042 9 1 0 4.938706 2.409926 0.226712 10 6 0 5.788204 4.219695 0.991057 11 1 0 5.467971 5.139576 1.553389 12 1 0 6.087286 4.562379 -0.034422 13 6 0 6.993511 3.592291 1.639117 14 1 0 7.504948 2.910581 0.910139 15 1 0 6.696514 2.948236 2.508276 16 6 0 7.947280 4.658643 2.069278 17 1 0 8.963086 4.225980 2.265669 18 1 0 8.084747 5.401704 1.240020 19 6 0 7.407985 5.335443 3.298014 20 1 0 6.283509 5.336603 3.277518 21 1 0 7.719607 4.758503 4.208177 22 6 0 7.892397 6.740339 3.397350 23 1 0 9.006313 6.743972 3.528388 24 1 0 7.668489 7.275163 2.436345 25 6 0 7.250176 7.476845 4.538242 26 1 0 6.978535 6.758368 5.356406 27 1 0 8.010606 8.184738 4.963188 28 6 0 6.010727 8.297952 4.196967 29 1 0 5.698509 8.743621 5.181331 30 1 0 6.294034 9.144363 3.513976 31 6 0 5.143298 7.329688 3.466635 32 6 0 4.187876 6.497917 4.174936 33 6 0 3.983912 7.793078 2.726562 34 6 0 3.546713 5.361939 3.496939 35 1 0 3.960769 6.684505 5.211002 36 6 0 3.315176 6.901221 1.767652 37 1 0 3.627650 8.803333 2.836504 38 6 0 3.168763 5.577828 2.173932 39 1 0 3.378932 4.441484 4.024290 40 1 0 2.951228 7.286602 0.833684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124005 0.000000 3 H 1.124711 1.818309 0.000000 4 C 1.507576 2.116472 2.148412 0.000000 5 H 2.151024 3.056987 2.464634 1.122210 0.000000 6 H 2.160555 2.424914 2.469343 1.122505 1.813969 7 C 2.462471 2.678436 3.430991 1.497347 2.177728 8 H 2.499443 2.282390 3.579149 2.150128 3.061394 9 H 3.365545 3.452574 4.213977 2.142924 2.729039 10 C 3.259086 3.733992 4.209694 2.483261 2.584094 11 H 2.981342 3.587190 3.889593 2.699347 2.700442 12 H 3.776982 4.436604 4.539312 2.735438 2.406921 13 C 4.542655 4.781437 5.578645 3.836730 4.059417 14 H 5.218351 5.436106 6.208760 4.248370 4.424316 15 H 4.585597 4.564733 5.691654 4.092218 4.579325 16 C 5.441447 5.811562 6.426068 4.919153 4.927699 17 H 6.480310 6.771063 7.490426 5.891792 5.932230 18 H 5.594119 6.155418 6.461993 4.973073 4.726406 19 C 5.299792 5.612193 6.275405 5.202100 5.302676 20 H 4.286045 4.587912 5.253163 4.390449 4.577757 21 H 5.919809 6.042344 6.950261 5.894942 6.153676 22 C 6.137406 6.610892 6.977178 6.136478 6.023888 23 H 7.167101 7.615400 8.033181 7.048834 6.917391 24 H 5.908060 6.552515 6.640574 5.817968 5.510301 25 C 6.409798 6.819899 7.168015 6.746957 6.705343 26 H 6.389988 6.617664 7.216075 6.830809 6.971302 27 H 7.509578 7.938188 8.237243 7.825633 7.726244 28 C 5.867698 6.393101 6.434440 6.424442 6.293670 29 H 6.524887 6.951577 7.038229 7.253070 7.197928 30 H 6.332082 7.004157 6.794170 6.779926 6.464050 31 C 4.376693 4.926250 4.970456 4.981282 4.917771 32 C 3.835470 4.103923 4.467195 4.753089 4.988694 33 C 3.832085 4.555939 4.121905 4.618596 4.423085 34 C 2.535675 2.651032 3.296263 3.555687 4.023524 35 H 4.668187 4.772407 5.240659 5.702586 6.010580 36 C 2.531946 3.421917 2.713789 3.334780 3.133712 37 H 4.662491 5.401456 4.753749 5.516794 5.233380 38 C 1.487120 2.146909 2.116385 2.548870 2.831352 39 H 2.831304 2.498261 3.672025 3.817898 4.524687 40 H 2.828295 3.860728 2.652772 3.434036 2.956214 6 7 8 9 10 6 H 0.000000 7 C 2.140856 0.000000 8 H 2.687477 1.122348 0.000000 9 H 2.279630 1.121623 1.808410 0.000000 10 C 3.380532 1.485852 2.128693 2.140358 0.000000 11 H 3.774820 2.145053 2.515644 3.080776 1.124698 12 H 3.527047 2.124522 3.058085 2.453667 1.121824 13 C 4.598113 2.500974 2.722340 2.759547 1.505451 14 H 4.813162 2.892304 3.278006 2.702466 2.160448 15 H 4.777940 2.661960 2.410674 2.930052 2.177979 16 C 5.819143 3.781710 3.990444 4.183694 2.452926 17 H 6.715845 4.644747 4.795763 4.863233 3.421192 18 H 5.894998 4.061027 4.522870 4.458150 2.594848 19 C 6.210084 4.222353 4.146196 4.908043 3.031606 20 H 5.428040 3.573265 3.402105 4.436367 2.592434 21 H 6.838516 4.785206 4.485893 5.394561 3.790843 22 C 7.211486 5.381989 5.429776 6.126150 4.070813 23 H 8.091555 6.177808 6.245930 6.799297 4.813133 24 H 6.903882 5.251093 5.508684 6.000394 3.867844 25 C 7.847455 6.158478 6.029470 7.043142 5.032783 26 H 7.889029 6.146205 5.816502 7.027347 5.188257 27 H 8.930880 7.226266 7.123205 8.075842 6.036427 28 C 7.535707 6.175934 6.102937 7.181992 5.192259 29 H 8.341592 7.042287 6.846578 8.077205 6.167037 30 H 7.895054 6.640616 6.738271 7.615488 5.556378 31 C 6.081989 4.837637 4.772218 5.894321 4.026965 32 C 5.761643 4.639061 4.276815 5.732703 4.229471 33 C 5.660510 4.921115 4.983934 6.011589 4.363085 34 C 4.469064 3.530876 3.063977 4.620217 3.550838 35 H 6.658998 5.564314 5.064347 6.638639 5.217542 36 C 4.310325 3.953644 4.141507 5.018175 3.729550 37 H 6.513437 5.946031 6.029385 7.028907 5.392903 38 C 3.493588 3.022728 2.952668 4.118248 3.178866 39 H 4.571039 3.599545 2.827589 4.580581 3.879986 40 H 4.284279 4.339049 4.728279 5.300986 4.180803 11 12 13 14 15 11 H 0.000000 12 H 1.799402 0.000000 13 C 2.174561 2.136129 0.000000 14 H 3.087307 2.372846 1.121474 0.000000 15 H 2.687583 3.072772 1.121807 1.791375 0.000000 16 C 2.577676 2.809697 1.493928 2.143590 2.163938 17 H 3.682096 3.697811 2.161795 2.386190 2.613204 18 H 2.648477 2.513666 2.150361 2.578891 3.091144 19 C 2.616436 3.667015 2.441784 3.404600 2.613166 20 H 1.917432 3.406886 2.496214 3.603051 2.542952 21 H 3.501854 4.550009 2.913303 3.786548 2.685787 22 C 3.441000 4.447358 3.716125 4.582944 4.074387 23 H 4.358277 5.096438 4.189727 4.878956 4.558882 24 H 3.191023 3.995509 3.828148 4.626622 4.435336 25 C 4.189085 5.545780 4.853923 5.837705 4.993556 26 H 4.400594 5.888778 4.882878 5.903546 4.765342 27 H 5.231131 6.465040 5.759731 6.670804 5.930799 28 C 4.154327 5.644911 5.445338 6.485345 5.651676 29 H 5.119009 6.696119 6.384396 7.451889 6.459700 30 H 4.534821 5.799003 5.901683 6.863404 6.290104 31 C 2.926178 4.561415 4.553158 5.625084 4.746373 32 C 3.218111 5.007270 4.769132 5.876294 4.655239 33 C 3.258809 4.741795 5.280798 6.287754 5.556829 34 C 2.741909 4.423157 4.296926 5.326191 4.089580 35 H 4.246952 6.044829 5.614060 6.730611 5.361785 36 C 2.789951 4.049968 4.949312 5.849335 5.254338 37 H 4.296078 5.681348 6.318047 7.312240 6.618748 38 C 2.421465 3.798123 4.342474 5.245367 4.412660 39 H 3.310101 4.880875 4.413090 5.391253 3.941376 40 H 3.385512 4.243802 5.535044 6.315993 5.971001 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121921 1.790464 0.000000 19 C 1.502894 2.171401 2.167426 0.000000 20 H 2.165088 3.072044 2.720311 1.124663 0.000000 21 H 2.153299 2.367099 3.058920 1.121768 1.806295 22 C 2.469868 2.957884 2.546176 1.489381 2.138540 23 H 2.756656 2.817199 2.808486 2.142820 3.075269 24 H 2.656811 3.317022 2.261485 2.138422 2.526610 25 C 3.811037 4.320506 3.985096 2.479652 2.665428 26 H 4.019020 4.461400 4.473128 2.538921 2.612709 27 H 4.562025 4.884219 4.648952 3.354763 3.733124 28 C 4.639167 5.387698 4.629617 3.396602 3.112778 29 H 5.606148 6.290280 5.691790 4.252630 3.946454 30 H 4.994203 5.733463 4.731282 3.974342 3.815109 31 C 4.116966 5.066173 4.162579 3.022294 2.303961 32 C 4.685066 5.622244 5.000102 3.534040 2.558454 33 C 5.095586 6.142376 4.974467 4.253329 3.409687 34 C 4.679512 5.669526 5.068434 3.866484 2.745695 35 H 5.465055 6.304166 5.866982 4.166869 3.309128 36 C 5.155243 6.269276 5.027500 4.641633 3.679501 37 H 6.035421 7.053006 5.829714 5.150747 4.389340 38 C 4.867246 5.950638 5.007006 4.392416 3.313267 39 H 4.973836 5.858496 5.551476 4.190455 3.129773 40 H 5.778703 6.896407 5.483700 5.453680 4.569346 21 22 23 24 25 21 H 0.000000 22 C 2.148248 0.000000 23 H 2.461668 1.121603 0.000000 24 H 3.078243 1.122365 1.806792 0.000000 25 C 2.778253 1.502173 2.154281 2.152587 0.000000 26 H 2.422204 2.161798 2.730154 3.044646 1.122226 27 H 3.520484 2.133567 2.264043 2.707269 1.122473 28 C 3.930406 2.570259 3.440260 2.625654 1.525424 29 H 4.573076 3.465382 4.203853 3.684038 2.103795 30 H 4.663683 2.889238 3.621953 2.558187 2.178059 31 C 3.714599 2.812416 3.907655 2.727831 2.368319 32 C 3.936977 3.793005 4.867843 3.967553 3.235424 33 C 5.035796 4.102983 5.193078 3.732100 3.748422 34 C 4.275867 4.560140 5.631895 4.666297 4.390077 35 H 4.340968 4.330145 5.319045 4.668489 3.449726 36 C 5.472331 4.861353 5.959359 4.420216 4.846827 37 H 5.914918 4.770594 5.800836 4.338642 4.216417 38 C 5.051695 5.016064 6.105033 4.816362 5.084698 39 H 4.356119 5.103838 6.100392 5.380670 4.946119 40 H 6.365212 5.593384 6.649807 4.982088 5.678106 26 27 28 29 30 26 H 0.000000 27 H 1.803975 0.000000 28 C 2.156680 2.144627 0.000000 29 H 2.368617 2.388666 1.124754 0.000000 30 H 3.091288 2.442890 1.123900 1.815301 0.000000 31 C 2.695503 3.345480 1.491092 2.290775 2.149297 32 C 3.041625 4.252055 2.561913 2.887565 3.446222 33 C 4.117581 4.622787 2.554402 3.141539 2.789741 34 C 4.145483 5.481279 3.896355 4.347778 4.674911 35 H 3.022170 4.325886 2.798894 2.694546 3.791428 36 C 5.130278 5.822879 3.888242 4.552792 4.117636 37 H 4.664785 4.910779 2.790220 3.128936 2.772161 38 C 5.102565 6.165985 4.423631 5.046416 4.927799 39 H 4.483260 6.028755 4.672099 5.022705 5.556556 40 H 6.078918 6.592173 4.657793 5.345324 4.670074 31 32 33 34 35 31 C 0.000000 32 C 1.451332 0.000000 33 C 1.451417 1.953671 0.000000 34 C 2.534174 1.470108 2.587481 0.000000 35 H 2.203963 1.076952 2.720645 2.204231 0.000000 36 C 2.532223 2.592156 1.470416 2.326678 3.510045 37 H 2.205874 2.724004 1.076859 3.505128 3.199788 38 C 2.939197 2.426762 2.424294 1.392768 3.328033 39 H 3.430115 2.214949 3.644624 1.074005 2.603452 40 H 3.426288 3.649012 2.214936 3.339440 4.532395 36 37 38 39 40 36 C 0.000000 37 H 2.204113 0.000000 38 C 1.392074 3.324675 0.000000 39 H 3.338681 4.527519 2.181577 0.000000 40 H 1.073905 2.601789 2.182543 4.296231 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6837992 0.4844522 0.3191404 Leave Link 202 at Thu May 7 18:10:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 18:10:58 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= 554.596339346 ECS= 6.555177112 EG= 0.728210665 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 561.879727123 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.3195786311 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 Thu May 7 18:10:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 18:10:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:10:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:10:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.131661839008302 DIIS: error= 2.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.131661839008302 IErMin= 1 ErrMin= 2.90D-03 ErrMax= 2.90D-03 EMaxC= 1.00D-01 BMatC= 4.33D-04 BMatP= 4.33D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.64D-04 MaxDP=7.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.130070345538456 Delta-E= -0.001591493470 Rises=F Damp=F DIIS: error= 9.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.130070345538456 IErMin= 2 ErrMin= 9.47D-04 ErrMax= 9.47D-04 EMaxC= 1.00D-01 BMatC= 6.73D-05 BMatP= 4.33D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.47D-03 Coeff-Com: -0.523D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.518D+00 0.152D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.36D-04 MaxDP=4.50D-03 DE=-1.59D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.129667979548799 Delta-E= -0.000402365990 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.129667979548799 IErMin= 3 ErrMin= 1.89D-04 ErrMax= 1.89D-04 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 6.73D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: 0.270D+00-0.933D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.270D+00-0.931D+00 0.166D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.64D-03 DE=-4.02D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.129631664502199 Delta-E= -0.000036315047 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.129631664502199 IErMin= 4 ErrMin= 6.48D-05 ErrMax= 6.48D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 4.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D+00 0.443D+00-0.913D+00 0.159D+01 Coeff: -0.125D+00 0.443D+00-0.913D+00 0.159D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=6.65D-04 DE=-3.63D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.129628002233631 Delta-E= -0.000003662269 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.129628002233631 IErMin= 5 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-01-0.155D+00 0.336D+00-0.864D+00 0.164D+01 Coeff: 0.432D-01-0.155D+00 0.336D+00-0.864D+00 0.164D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=4.44D-04 DE=-3.66D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.129626565187095 Delta-E= -0.000001437047 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.129626565187095 IErMin= 6 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 7.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.648D-02 0.979D-02 0.792D-01-0.790D+00 0.171D+01 Coeff: 0.200D-02-0.648D-02 0.979D-02 0.792D-01-0.790D+00 0.171D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=3.56D-04 DE=-1.44D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.129625650949265 Delta-E= -0.000000914238 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.129625650949265 IErMin= 7 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 3.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-02-0.121D-01 0.256D-01-0.223D-01-0.355D-01-0.628D+00 Coeff-Com: 0.167D+01 Coeff: 0.323D-02-0.121D-01 0.256D-01-0.223D-01-0.355D-01-0.628D+00 Coeff: 0.167D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=3.34D-04 DE=-9.14D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.129625038137306 Delta-E= -0.000000612812 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.129625038137306 IErMin= 8 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-02-0.148D-01 0.303D-01-0.486D-01 0.995D-01-0.271D+00 Coeff-Com: -0.365D+00 0.157D+01 Coeff: 0.414D-02-0.148D-01 0.303D-01-0.486D-01 0.995D-01-0.271D+00 Coeff: -0.365D+00 0.157D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=2.99D-04 DE=-6.13D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.129624681060022 Delta-E= -0.000000357077 Rises=F Damp=F DIIS: error= 6.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.129624681060022 IErMin= 9 ErrMin= 6.84D-06 ErrMax= 6.84D-06 EMaxC= 1.00D-01 BMatC= 7.35D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.792D-02 0.168D-01-0.369D-01 0.949D-01-0.278D-01 Coeff-Com: -0.367D+00-0.101D+00 0.143D+01 Coeff: 0.220D-02-0.792D-02 0.168D-01-0.369D-01 0.949D-01-0.278D-01 Coeff: -0.367D+00-0.101D+00 0.143D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.33D-04 DE=-3.57D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.129624517439993 Delta-E= -0.000000163620 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.129624517439993 IErMin=10 ErrMin= 4.06D-06 ErrMax= 4.06D-06 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 7.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.390D-02 0.924D-02-0.288D-01 0.637D-01 0.567D-03 Coeff-Com: -0.383D-01-0.331D+00 0.744D-01 0.125D+01 Coeff: 0.109D-02-0.390D-02 0.924D-02-0.288D-01 0.637D-01 0.567D-03 Coeff: -0.383D-01-0.331D+00 0.744D-01 0.125D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.45D-06 MaxDP=1.45D-04 DE=-1.64D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.129624466596738 Delta-E= -0.000000050843 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.129624466596738 IErMin=11 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 9.79D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-03-0.243D-02 0.529D-02-0.134D-01 0.178D-01 0.273D-02 Coeff-Com: 0.252D-02 0.208D-01-0.280D+00 0.106D-01 0.124D+01 Coeff: 0.700D-03-0.243D-02 0.529D-02-0.134D-01 0.178D-01 0.273D-02 Coeff: 0.252D-02 0.208D-01-0.280D+00 0.106D-01 0.124D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=7.55D-05 DE=-5.08D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.129624456928696 Delta-E= -0.000000009668 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.129624456928696 IErMin=12 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 9.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-04-0.294D-03 0.954D-03-0.273D-02 0.337D-03 0.930D-02 Coeff-Com: 0.980D-02-0.777D-02 0.971D-03-0.163D+00 0.161D-01 0.114D+01 Coeff: 0.726D-04-0.294D-03 0.954D-03-0.273D-02 0.337D-03 0.930D-02 Coeff: 0.980D-02-0.777D-02 0.971D-03-0.163D+00 0.161D-01 0.114D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.90D-05 DE=-9.67D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.129624456074566 Delta-E= -0.000000000854 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.129624456074566 IErMin=13 ErrMin= 3.78D-07 ErrMax= 3.78D-07 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.761D-03 0.153D-02-0.209D-02-0.593D-03-0.387D-02 Coeff-Com: 0.719D-02 0.787D-02 0.112D-02 0.318D-01-0.593D-01-0.243D+00 Coeff-Com: 0.126D+01 Coeff: 0.209D-03-0.761D-03 0.153D-02-0.209D-02-0.593D-03-0.387D-02 Coeff: 0.719D-02 0.787D-02 0.112D-02 0.318D-01-0.593D-01-0.243D+00 Coeff: 0.126D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=3.88D-06 DE=-8.54D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.129624455947010 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.129624455947010 IErMin=14 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04 0.111D-03-0.244D-03 0.522D-03-0.924D-03 0.124D-02 Coeff-Com: -0.364D-03-0.242D-03 0.458D-03-0.714D-02 0.130D-01 0.491D-01 Coeff-Com: -0.444D+00 0.139D+01 Coeff: -0.284D-04 0.111D-03-0.244D-03 0.522D-03-0.924D-03 0.124D-02 Coeff: -0.364D-03-0.242D-03 0.458D-03-0.714D-02 0.130D-01 0.491D-01 Coeff: -0.444D+00 0.139D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=2.46D-06 DE=-1.28D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.129624455923022 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 4.43D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.129624455923022 IErMin=15 ErrMin= 4.43D-08 ErrMax= 4.43D-08 EMaxC= 1.00D-01 BMatC= 2.82D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.439D-04 0.887D-04-0.144D-03 0.996D-04 0.103D-03 Coeff-Com: -0.312D-03 0.923D-04 0.327D-03-0.483D-03-0.135D-02 0.125D-02 Coeff-Com: 0.893D-02-0.268D+00 0.126D+01 Coeff: 0.119D-04-0.439D-04 0.887D-04-0.144D-03 0.996D-04 0.103D-03 Coeff: -0.312D-03 0.923D-04 0.327D-03-0.483D-03-0.135D-02 0.125D-02 Coeff: 0.893D-02-0.268D+00 0.126D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=5.30D-07 DE=-2.40D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.129624455922681 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.129624455922681 IErMin=16 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 2.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-06 0.243D-05-0.369D-05 0.338D-05-0.118D-04-0.327D-04 Coeff-Com: 0.167D-03-0.365D-04-0.123D-03 0.193D-03-0.142D-04-0.120D-02 Coeff-Com: 0.103D-01-0.166D-01-0.336D+00 0.134D+01 Coeff: -0.626D-06 0.243D-05-0.369D-05 0.338D-05-0.118D-04-0.327D-04 Coeff: 0.167D-03-0.365D-04-0.123D-03 0.193D-03-0.142D-04-0.120D-02 Coeff: 0.103D-01-0.166D-01-0.336D+00 0.134D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=2.29D-07 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.129624455920634 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.39D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.129624455920634 IErMin=17 ErrMin= 5.39D-09 ErrMax= 5.39D-09 EMaxC= 1.00D-01 BMatC= 3.05D-15 BMatP= 2.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.96D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.96D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.714D-06 0.571D-05-0.153D-04 0.323D-04-0.500D-04-0.387D-04 Coeff-Com: 0.155D-04-0.974D-05-0.484D-04 0.205D-03-0.778D-03-0.319D-03 Coeff-Com: 0.959D-01-0.571D+00 0.148D+01 Coeff: -0.714D-06 0.571D-05-0.153D-04 0.323D-04-0.500D-04-0.387D-04 Coeff: 0.155D-04-0.974D-05-0.484D-04 0.205D-03-0.778D-03-0.319D-03 Coeff: 0.959D-01-0.571D+00 0.148D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=5.45D-08 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=3.31D-09 MaxDP=5.45D-08 DE=-2.05D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.129624455921 A.U. after 18 cycles Convg = 0.3314D-08 -V/T = 1.0009 KE=-1.436046429444D+02 PE=-1.095615620400D+03 EE= 5.900303091692D+02 Leave Link 502 at Thu May 7 18:10:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:10:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 18:10:59 2009, MaxMem= 157286400 cpu: 0.4 (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 203.5853274142 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 18:10:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.741D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 18:10:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:10:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.908044060363 Leave Link 401 at Thu May 7 18:11:05 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 18:11:08 2009, MaxMem= 157286400 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000255 CU -0.000424 UV -0.000457 TOTAL -230.569791 ITN= 1 MaxIt= 64 E= -230.5686542631 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5696936536 DE=-1.04D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5698287050 DE=-1.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5698928987 DE=-6.42D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5698574883 DE= 3.54D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5698345232 DE= 2.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5698189485 DE= 1.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5698093712 DE= 9.58D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5698035651 DE= 5.81D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5698000502 DE= 3.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5697979717 DE= 2.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5697967364 DE= 1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5697960146 DE= 7.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5697955922 DE= 4.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5697953482 DE= 2.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5697952077 DE= 1.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5697951279 DE= 7.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5697950830 DE= 4.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5697950582 DE= 2.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5697950447 DE= 1.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5697950377 DE= 7.05D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5720639952 ( 3) 0.8366395 ( 29)-0.2425270 ( 12) 0.2210879 ( 26)-0.1893017 ( 2)-0.1734949 ( 7) 0.1553193 ( 14)-0.1477865 ( 55) 0.1093647 ( 66)-0.0811543 ( 13) 0.0778746 ( 110)-0.0678422 ( 40)-0.0624870 ( 75) 0.0612272 ( 44)-0.0520711 ( 8) 0.0513753 ( 124) 0.0502470 ( 60) 0.0454049 ( 57)-0.0429603 ( 5) 0.0416826 ( 103) 0.0383315 ( 119) 0.0376591 ( 34)-0.0367316 ( 74)-0.0349716 ( 50) 0.0346335 ( 10) 0.0306985 ( 24) 0.0293080 ( 72)-0.0288884 ( 22)-0.0288812 ( 17)-0.0284055 ( 30)-0.0277841 ( 67)-0.0274509 ( 98)-0.0256957 ( 27)-0.0248039 ( 88)-0.0244183 ( 35) 0.0242281 ( 157)-0.0236327 ( 158) 0.0233083 ( 83)-0.0230154 ( 92)-0.0223986 ( 108) 0.0223285 ( 146) 0.0219594 ( 51) 0.0218601 ( 21) 0.0217283 ( 73)-0.0213540 ( 79) 0.0211695 ( 143) 0.0207155 ( 149)-0.0205099 ( 130)-0.0203060 ( 101) 0.0190592 ( 135)-0.0189731 ( ( 2) EIGENVALUE -230.5697950341 ( 2) 0.8551418 ( 8)-0.2422919 ( 5)-0.2032780 ( 3) 0.1691259 ( 24)-0.1422757 ( 35)-0.1081301 ( 79)-0.1046903 ( 51)-0.1026234 ( 28) 0.0868972 ( 61)-0.0827975 ( 90)-0.0784786 ( 107) 0.0755742 ( 46)-0.0742640 ( 36) 0.0724445 ( 42)-0.0686216 ( 63)-0.0676439 ( 59) 0.0637726 ( 38) 0.0566000 ( 29)-0.0496559 ( 12) 0.0468094 ( 120)-0.0467053 ( 4)-0.0440674 ( 26)-0.0419625 ( 37)-0.0415885 ( 53)-0.0393594 ( 16) 0.0341328 ( 7) 0.0326079 ( 48)-0.0322188 ( 14)-0.0304339 ( 62)-0.0283651 ( 150)-0.0279049 ( 112) 0.0266193 ( 128)-0.0250837 ( 134)-0.0238432 ( 47) 0.0230925 ( 126)-0.0227820 ( 93)-0.0225612 ( 55) 0.0222240 ( 105) 0.0215656 ( 58) 0.0209206 ( 52)-0.0208370 ( 129) 0.0196941 ( 174) 0.0185432 ( 125) 0.0185149 ( 66)-0.0175997 ( 43)-0.0175953 ( 13) 0.0172483 ( 25) 0.0168171 ( 137) 0.0163546 ( 76) 0.0161705 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.182224D+01 2 0.120002D-02 0.191826D+01 3 0.385131D+00 -0.556679D-01 0.100886D+01 4 0.914519D-01 -0.143375D-02 0.392644D+00 0.100799D+01 5 -0.134585D+00 -0.213689D-01 0.610004D-01 -0.337179D+00 0.151125D+00 6 -0.597216D-01 0.192864D-03 -0.313117D-01 0.374070D-01 0.143267D-02 6 6 0.915321D-01 Density Matrix for State 1 1 2 3 4 5 1 0.174296D+01 2 -0.120010D-02 0.193696D+01 3 -0.385131D+00 0.556678D-01 0.290771D+00 4 -0.914520D-01 0.143368D-02 -0.392644D+00 0.179396D+01 5 0.134585D+00 0.213688D-01 -0.610003D-01 0.337179D+00 0.163077D+00 6 0.597216D-01 -0.192860D-03 0.313117D-01 -0.374071D-01 -0.143264D-02 6 6 0.722733D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.178260D+01 2 -0.360656D-07 0.192761D+01 3 -0.169938D-06 -0.722647D-07 0.649814D+00 4 -0.451043D-07 -0.319594D-07 0.250444D-07 0.140098D+01 5 -0.167472D-07 -0.554293D-07 0.273958D-07 0.444664D-07 0.157101D+00 6 -0.428678D-08 0.189823D-08 0.120152D-08 -0.175047D-07 0.130718D-07 6 6 0.819027D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 18:14:23 2009, MaxMem= 157286400 cpu: 194.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:14:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:14:24 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0022690 Derivative Coupling -0.0000222208 0.0006300314 -0.0006456169 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002522941 0.0012407955 -0.0022054664 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0164613412 0.0295331277 -0.0449918989 -0.0359652483 -0.0343940291 -0.0096105394 0.0299891432 0.0118598256 0.0680836463 0.0183484912 0.0100809492 0.0404019416 -0.0014909929 0.0048675041 -0.0042177398 -0.0155290505 -0.0523005982 -0.0119693450 -0.0066991505 -0.0006521183 0.0028861737 -0.0081680762 0.0298114194 -0.0341584616 -0.0058152048 0.0009297431 0.0005444887 0.0091432625 -0.0016066503 -0.0041171823 Unscaled Gradient Difference -0.0001733930 0.0003262425 -0.0007692139 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005416176 0.0033563780 0.0001680656 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1039965573 0.0496542510 -0.0006630996 0.0098755019 -0.1340447722 0.0162884579 0.0487957058 0.0277135011 -0.0525863555 0.0222629436 0.0375018161 0.0555933088 0.0218297610 -0.0139658841 0.0074403753 -0.0069770697 -0.0211675340 0.0147135193 0.0126518614 0.0113389637 -0.0199465375 0.0123550599 0.0290491650 -0.0293984591 -0.0144934766 0.0067115303 0.0060292458 -0.0015887195 0.0035263427 0.0031306930 Gradient of iOther State -0.0019242619 -0.0007425861 -0.0003289524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0031848537 -0.0004473606 -0.0005423361 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0936141674 -0.0378597489 -0.0158468632 -0.0172777446 0.1100693385 -0.0163159845 -0.0302837867 -0.0182536660 0.0726987134 -0.0166535105 -0.0309271280 -0.0384156459 -0.0215351348 0.0143654010 -0.0085002303 -0.0014151355 -0.0025904568 -0.0185867302 -0.0151036891 -0.0109956141 0.0189493444 -0.0105560141 -0.0133427782 0.0165747548 0.0121959209 -0.0059493930 -0.0051822597 0.0057543352 -0.0033260079 -0.0045038102 Gradient of iVec State. -0.0020976550 -0.0004163437 -0.0010981662 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0026432361 0.0029090174 -0.0003742705 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0103823898 0.0117945021 -0.0165099628 -0.0074022427 -0.0239754338 -0.0000275266 0.0185119191 0.0094598352 0.0201123579 0.0056094331 0.0065746881 0.0171776628 0.0002946263 0.0003995169 -0.0010598550 -0.0083922052 -0.0237579908 -0.0038732109 -0.0024518277 0.0003433496 -0.0009971931 0.0017990458 0.0157063868 -0.0128237043 -0.0022975556 0.0007621374 0.0008469860 0.0041656157 0.0002003348 -0.0013731173 The angle between DerCp and UGrDif has cos= 0.259 and it is: 1.309 rad or : 74.99 degrees. The length**2 of DerCp is:0.0190 and GrDif is:0.0468 But the length of DerCp is:0.1377 and GrDif is:0.2164 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1377) and UGrDif(L=0.2164) is 74.99 degs Angle of Force (L=0.0590) and UGrDif(L=0.2164) is 53.22 degs Angle of Force (L=0.0590) and DerCp (L=0.1377) is 25.90 degs Projected Gradient of iVec State. -0.0020715456 -0.0006664038 -0.0007954717 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0027872650 0.0021266961 0.0003611595 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0048984281 -0.0035971149 -0.0010700633 0.0038286341 0.0020897751 0.0015157516 0.0030562236 0.0024486862 0.0024715751 -0.0030360883 -0.0008742200 -0.0025610105 -0.0015275302 0.0002283865 -0.0004137407 -0.0023423657 -0.0036315383 -0.0013559652 -0.0015146721 -0.0006449194 0.0001472413 0.0032696806 0.0024203824 0.0019845403 0.0012368390 -0.0002722684 0.0000170516 0.0012119878 0.0003725386 -0.0003010679 Projected Ivec Gradient: RMS= 0.00117 MAX= 0.00490 Leave Link 1003 at Thu May 7 18:15:26 2009, MaxMem= 157286400 cpu: 62.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.023975434 RMS 0.005381693 Leave Link 716 at Thu May 7 18:15:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 18:15:27 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.374431754 ECS= 2.206933625 EG= 0.228640911 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.810006290 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.0944281244 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 Thu May 7 18:15:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 18:15:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:15:35 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. Leave Link 401 at Thu May 7 18:15:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.212159787094294 DIIS: error= 2.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212159787094294 IErMin= 1 ErrMin= 2.91D-03 ErrMax= 2.91D-03 EMaxC= 1.00D-01 BMatC= 3.85D-04 BMatP= 3.85D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-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=1.30D-03 MaxDP=7.07D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.210717374660135 Delta-E= -0.001442412434 Rises=F Damp=F DIIS: error= 9.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.210717374660135 IErMin= 2 ErrMin= 9.60D-04 ErrMax= 9.60D-04 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 3.85D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03 Coeff-Com: -0.538D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.532D+00 0.153D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=9.70D-04 MaxDP=4.57D-03 DE=-1.44D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.210335014557785 Delta-E= -0.000382360102 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210335014557785 IErMin= 3 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 6.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: 0.284D+00-0.966D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.284D+00-0.964D+00 0.168D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.70D-04 MaxDP=1.62D-03 DE=-3.82D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.210299848989891 Delta-E= -0.000035165568 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.210299848989891 IErMin= 4 ErrMin= 5.99D-05 ErrMax= 5.99D-05 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 3.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D+00 0.578D+00-0.112D+01 0.171D+01 Coeff: -0.166D+00 0.578D+00-0.112D+01 0.171D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=7.32D-04 DE=-3.52D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.210296087349548 Delta-E= -0.000003761640 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.210296087349548 IErMin= 5 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D+00-0.391D+00 0.777D+00-0.145D+01 0.195D+01 Coeff: 0.112D+00-0.391D+00 0.777D+00-0.145D+01 0.195D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=9.50D-05 MaxDP=5.30D-04 DE=-3.76D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.210294345790103 Delta-E= -0.000001741559 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.210294345790103 IErMin= 6 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 7.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-01 0.227D+00-0.463D+00 0.101D+01-0.221D+01 0.250D+01 Coeff: -0.645D-01 0.227D+00-0.463D+00 0.101D+01-0.221D+01 0.250D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=5.61D-04 DE=-1.74D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.210292987853961 Delta-E= -0.000001357936 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.210292987853961 IErMin= 7 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 3.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.488D-01 0.102D+00-0.274D+00 0.104D+01-0.222D+01 Coeff-Com: 0.239D+01 Coeff: 0.137D-01-0.488D-01 0.102D+00-0.274D+00 0.104D+01-0.222D+01 Coeff: 0.239D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=5.36D-04 DE=-1.36D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.210292274927625 Delta-E= -0.000000712926 Rises=F Damp=F DIIS: error= 6.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.210292274927625 IErMin= 8 ErrMin= 6.41D-06 ErrMax= 6.41D-06 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-05 0.151D-03 0.547D-03-0.462D-02-0.838D-01 0.553D+00 Coeff-Com: -0.146D+01 0.199D+01 Coeff: 0.884D-05 0.151D-03 0.547D-03-0.462D-02-0.838D-01 0.553D+00 Coeff: -0.146D+01 0.199D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.23D-05 MaxDP=3.26D-04 DE=-7.13D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.210292101933206 Delta-E= -0.000000172994 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.210292101933206 IErMin= 9 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.115D-01-0.240D-01 0.422D-01-0.480D-01-0.244D-01 Coeff-Com: 0.189D+00-0.539D+00 0.140D+01 Coeff: -0.311D-02 0.115D-01-0.240D-01 0.422D-01-0.480D-01-0.244D-01 Coeff: 0.189D+00-0.539D+00 0.140D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=8.49D-05 DE=-1.73D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.210292089869583 Delta-E= -0.000000012064 Rises=F Damp=F DIIS: error= 8.89D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.210292089869583 IErMin=10 ErrMin= 8.89D-07 ErrMax= 8.89D-07 EMaxC= 1.00D-01 BMatC= 7.07D-11 BMatP= 6.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-03 0.112D-02-0.148D-02 0.185D-02-0.453D-02 0.191D-01 Coeff-Com: -0.430D-01 0.981D-01-0.477D+00 0.141D+01 Coeff: -0.386D-03 0.112D-02-0.148D-02 0.185D-02-0.453D-02 0.191D-01 Coeff: -0.430D-01 0.981D-01-0.477D+00 0.141D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=1.91D-05 DE=-1.21D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.210292089087687 Delta-E= -0.000000000782 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.210292089087687 IErMin=11 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 5.58D-12 BMatP= 7.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-04 0.196D-03-0.763D-03 0.146D-02-0.280D-03-0.889D-02 Coeff-Com: 0.233D-01-0.428D-01 0.174D+00-0.631D+00 0.148D+01 Coeff: -0.215D-04 0.196D-03-0.763D-03 0.146D-02-0.280D-03-0.889D-02 Coeff: 0.233D-01-0.428D-01 0.174D+00-0.631D+00 0.148D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=2.46D-06 DE=-7.82D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.210292089038262 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.210292089038262 IErMin=12 ErrMin= 8.94D-08 ErrMax= 8.94D-08 EMaxC= 1.00D-01 BMatC= 5.13D-13 BMatP= 5.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.632D-03-0.108D-02 0.200D-02-0.396D-02 0.857D-02 Coeff-Com: -0.139D-01 0.191D-01-0.719D-01 0.262D+00-0.807D+00 0.161D+01 Coeff: -0.196D-03 0.632D-03-0.108D-02 0.200D-02-0.396D-02 0.857D-02 Coeff: -0.139D-01 0.191D-01-0.719D-01 0.262D+00-0.807D+00 0.161D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.10D-06 DE=-4.94D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.210292089032393 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.210292089032393 IErMin=13 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 4.16D-14 BMatP= 5.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-04-0.282D-03 0.484D-03-0.931D-03 0.174D-02-0.354D-02 Coeff-Com: 0.547D-02-0.733D-02 0.309D-01-0.115D+00 0.377D+00-0.936D+00 Coeff-Com: 0.165D+01 Coeff: 0.878D-04-0.282D-03 0.484D-03-0.931D-03 0.174D-02-0.354D-02 Coeff: 0.547D-02-0.733D-02 0.309D-01-0.115D+00 0.377D+00-0.936D+00 Coeff: 0.165D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.79D-08 MaxDP=3.02D-07 DE=-5.87D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.210292089031981 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.77D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.210292089031981 IErMin=14 ErrMin= 7.77D-09 ErrMax= 7.77D-09 EMaxC= 1.00D-01 BMatC= 3.67D-15 BMatP= 4.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-04 0.120D-03-0.218D-03 0.417D-03-0.667D-03 0.104D-02 Coeff-Com: -0.136D-02 0.155D-02-0.786D-02 0.308D-01-0.107D+00 0.288D+00 Coeff-Com: -0.744D+00 0.154D+01 Coeff: -0.363D-04 0.120D-03-0.218D-03 0.417D-03-0.667D-03 0.104D-02 Coeff: -0.136D-02 0.155D-02-0.786D-02 0.308D-01-0.107D+00 0.288D+00 Coeff: -0.744D+00 0.154D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=9.76D-08 DE=-4.12D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.210292089032080 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.80D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.210292089031981 IErMin=15 ErrMin= 1.80D-09 ErrMax= 1.80D-09 EMaxC= 1.00D-01 BMatC= 3.32D-16 BMatP= 3.67D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-05-0.232D-04 0.437D-04-0.871D-04 0.108D-03-0.901D-04 Coeff-Com: 0.406D-04 0.902D-04 0.560D-03-0.305D-02 0.141D-01-0.483D-01 Coeff-Com: 0.208D+00-0.772D+00 0.160D+01 Coeff: 0.690D-05-0.232D-04 0.437D-04-0.871D-04 0.108D-03-0.901D-04 Coeff: 0.406D-04 0.902D-04 0.560D-03-0.305D-02 0.141D-01-0.483D-01 Coeff: 0.208D+00-0.772D+00 0.160D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=2.76D-08 DE= 9.95D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.32D-09 MaxDP=2.76D-08 DE= 9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.210292089032 A.U. after 16 cycles Convg = 0.4318D-08 -V/T = 1.0043 KE=-4.945506074147D+01 PE=-1.698723876002D+02 EE= 9.944331230631D+01 Leave Link 502 at Thu May 7 18:15:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:15:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.210292089032 ONIOM: gridpoint 2 method: high system: model energy: -230.569795034134 ONIOM: gridpoint 3 method: low system: real energy: 0.129624455921 ONIOM: extrapolated energy = -230.650462667246 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1381) and UGrDif(L=0.2167) is 74.92 degs Angle of Force (L=0.0590) and UGrDif(L=0.2167) is 53.43 degs Angle of Force (L=0.0590) and DerCp (L=0.1381) is 25.06 degs Conical Intersection: SCoef= 0.02093860 EDif= -0.00226896 (' Scaled Projected Gradient of iVec State. ') -0.0015023687 -0.0004781235 -0.0005873468 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020092078 0.0015924231 0.0002679567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0065273480 -0.0019341574 -0.0008768693 0.0041371511 -0.0008665742 0.0019074850 0.0040912490 0.0030487161 0.0011195720 -0.0025748542 -0.0000482001 -0.0013964897 -0.0010293652 -0.0000995427 -0.0002352074 -0.0024638725 -0.0039879515 -0.0009943613 -0.0012122022 -0.0003864474 -0.0003115382 0.0029958327 0.0028260073 0.0011748373 0.0009221258 -0.0001223790 0.0001523885 0.0011544444 0.0004562295 -0.0002204269 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:15:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001502369 0.000478124 0.000587347 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.002009208 -0.001592423 -0.000267957 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.006527348 0.001934157 0.000876869 32 6 -0.004137151 0.000866574 -0.001907485 33 6 -0.004091249 -0.003048716 -0.001119572 34 6 0.002574854 0.000048200 0.001396490 35 1 0.001029365 0.000099543 0.000235207 36 6 0.002463873 0.003987952 0.000994361 37 1 0.001212202 0.000386447 0.000311538 38 6 -0.002995833 -0.002826007 -0.001174837 39 1 -0.000922126 0.000122379 -0.000152388 40 1 -0.001154444 -0.000456229 0.000220427 ------------------------------------------------------------------- Cartesian Forces: Max 0.006527348 RMS 0.001156824 Leave Link 716 at Thu May 7 18:15:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002290232 RMS 0.000400940 Search for a local minimum. Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00377 0.00654 0.00728 0.00750 0.00815 Eigenvalues --- 0.00834 0.00863 0.01048 0.01128 0.01267 Eigenvalues --- 0.01525 0.01574 0.01701 0.01751 0.01910 Eigenvalues --- 0.02793 0.02841 0.03551 0.03702 0.03857 Eigenvalues --- 0.04004 0.04077 0.04366 0.04502 0.04859 Eigenvalues --- 0.04957 0.05075 0.05143 0.05167 0.05173 Eigenvalues --- 0.05182 0.05351 0.05423 0.05778 0.06470 Eigenvalues --- 0.06845 0.07216 0.07599 0.08017 0.08070 Eigenvalues --- 0.08101 0.08264 0.08318 0.08421 0.08557 Eigenvalues --- 0.08689 0.08987 0.09205 0.09972 0.10561 Eigenvalues --- 0.11469 0.11947 0.12011 0.12154 0.12201 Eigenvalues --- 0.12378 0.12447 0.12728 0.14186 0.15437 Eigenvalues --- 0.15650 0.15995 0.16008 0.16041 0.18151 Eigenvalues --- 0.20369 0.21832 0.21895 0.21915 0.21936 Eigenvalues --- 0.21948 0.23849 0.26629 0.27514 0.29724 Eigenvalues --- 0.29785 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31296 0.31311 0.31314 Eigenvalues --- 0.31325 0.31327 0.31339 0.31341 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31545 0.31726 0.31969 Eigenvalues --- 0.32025 0.32468 0.32731 0.33171 0.33630 Eigenvalues --- 0.34562 0.36297 0.36493 0.36787 0.37026 Eigenvalues --- 0.38108 0.40151 0.49925 0.530691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 60.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01626079 RMS(Int)= 0.00038899 Iteration 2 RMS(Cart)= 0.00041863 RMS(Int)= 0.00020929 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84890 0.00004 0.00000 0.00033 0.00034 2.84924 R4 2.81025 -0.00124 0.00000 -0.00697 -0.00697 2.80328 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.82958 -0.00001 0.00000 0.00006 0.00008 2.82965 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80785 -0.00003 0.00000 -0.00020 -0.00020 2.80766 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84489 -0.00001 0.00000 0.00005 0.00006 2.84495 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R16 2.82311 -0.00004 0.00000 -0.00028 -0.00028 2.82283 R17 2.11921 0.00000 0.00000 0.00000 0.00000 2.11922 R18 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.84006 -0.00005 0.00000 -0.00038 -0.00038 2.83968 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11984 R22 2.81452 -0.00003 0.00000 -0.00030 -0.00030 2.81422 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.83870 -0.00005 0.00000 -0.00038 -0.00039 2.83831 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88263 0.00000 0.00000 -0.00014 -0.00016 2.88247 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.81776 -0.00229 0.00000 -0.01591 -0.01592 2.80184 R32 2.74262 0.00057 0.00000 0.00381 0.00404 2.74666 R33 2.74278 0.00132 0.00000 0.00699 0.00709 2.74987 R34 2.77810 -0.00063 0.00000 -0.00982 -0.00968 2.76842 R35 2.03514 0.00003 0.00000 0.00000 0.00000 2.03514 R36 2.77868 -0.00184 0.00000 -0.01235 -0.01242 2.76626 R37 2.03497 -0.00001 0.00000 0.00004 0.00004 2.03501 R38 2.63195 0.00060 0.00000 0.00302 0.00286 2.63481 R39 2.02958 -0.00004 0.00000 -0.00012 -0.00012 2.02946 R40 2.63064 0.00199 0.00000 0.00764 0.00739 2.63802 R41 2.02939 0.00004 0.00000 0.00018 0.00018 2.02957 A1 1.88353 0.00002 0.00000 -0.00034 -0.00034 1.88319 A2 1.85285 -0.00005 0.00000 -0.00036 -0.00036 1.85249 A3 1.91697 0.00000 0.00000 0.00034 0.00035 1.91732 A4 1.89427 -0.00003 0.00000 -0.00083 -0.00081 1.89346 A5 1.87519 -0.00008 0.00000 -0.00156 -0.00155 1.87364 A6 2.03623 0.00013 0.00000 0.00258 0.00255 2.03878 A7 1.90027 -0.00003 0.00000 0.00063 0.00063 1.90090 A8 1.91283 -0.00001 0.00000 -0.00127 -0.00126 1.91157 A9 1.92099 0.00006 0.00000 0.00142 0.00139 1.92239 A10 1.88186 0.00001 0.00000 -0.00019 -0.00020 1.88167 A11 1.94905 0.00002 0.00000 0.00101 0.00102 1.95007 A12 1.89825 -0.00006 0.00000 -0.00167 -0.00167 1.89658 A13 1.91094 -0.00004 0.00000 0.00002 0.00001 1.91096 A14 1.90193 -0.00004 0.00000 -0.00059 -0.00059 1.90134 A15 1.96690 0.00013 0.00000 0.00129 0.00128 1.96818 A16 1.87438 0.00002 0.00000 -0.00021 -0.00021 1.87417 A17 1.89546 -0.00005 0.00000 0.00019 0.00019 1.89565 A18 1.91200 -0.00003 0.00000 -0.00076 -0.00075 1.91125 A19 1.91523 0.00002 0.00000 0.00012 0.00011 1.91533 A20 1.89038 0.00006 0.00000 0.00024 0.00023 1.89061 A21 1.98018 -0.00013 0.00000 -0.00080 -0.00076 1.97941 A22 1.85783 -0.00002 0.00000 0.00014 0.00015 1.85798 A23 1.93220 0.00004 0.00000 0.00024 0.00023 1.93243 A24 1.88322 0.00004 0.00000 0.00012 0.00011 1.88332 A25 1.91626 0.00001 0.00000 0.00059 0.00060 1.91686 A26 1.93995 -0.00003 0.00000 -0.00047 -0.00046 1.93949 A27 1.91518 0.00004 0.00000 -0.00019 -0.00024 1.91495 A28 1.84977 0.00001 0.00000 0.00000 0.00000 1.84976 A29 1.90700 0.00001 0.00000 0.00040 0.00042 1.90742 A30 1.93450 -0.00003 0.00000 -0.00029 -0.00028 1.93422 A31 1.93193 0.00004 0.00000 0.00056 0.00058 1.93251 A32 1.91575 0.00009 0.00000 0.00009 0.00009 1.91583 A33 1.90473 -0.00021 0.00000 -0.00141 -0.00145 1.90328 A34 1.84833 -0.00003 0.00000 0.00017 0.00017 1.84849 A35 1.93435 0.00009 0.00000 0.00080 0.00081 1.93516 A36 1.92838 0.00004 0.00000 -0.00015 -0.00014 1.92825 A37 1.92233 -0.00007 0.00000 -0.00087 -0.00088 1.92146 A38 1.90928 0.00000 0.00000 0.00071 0.00071 1.90999 A39 1.94186 0.00012 0.00000 0.00033 0.00034 1.94220 A40 1.86823 0.00002 0.00000 -0.00003 -0.00002 1.86820 A41 1.90227 -0.00001 0.00000 -0.00048 -0.00049 1.90177 A42 1.91843 -0.00006 0.00000 0.00031 0.00032 1.91875 A43 1.91119 0.00002 0.00000 0.00062 0.00064 1.91184 A44 1.90445 0.00009 0.00000 -0.00005 -0.00006 1.90439 A45 1.95421 -0.00019 0.00000 -0.00124 -0.00126 1.95295 A46 1.87195 -0.00003 0.00000 0.00013 0.00013 1.87208 A47 1.91163 0.00009 0.00000 0.00105 0.00106 1.91270 A48 1.90856 0.00002 0.00000 -0.00047 -0.00047 1.90809 A49 1.92122 -0.00003 0.00000 -0.00019 -0.00015 1.92107 A50 1.88294 0.00006 0.00000 0.00070 0.00072 1.88366 A51 2.02793 -0.00004 0.00000 -0.00109 -0.00120 2.02673 A52 1.86684 -0.00001 0.00000 0.00019 0.00018 1.86702 A53 1.88710 0.00005 0.00000 0.00006 0.00008 1.88717 A54 1.87097 -0.00002 0.00000 0.00044 0.00049 1.87146 A55 1.81629 -0.00005 0.00000 0.00018 0.00024 1.81653 A56 1.91401 -0.00003 0.00000 -0.00027 -0.00024 1.91377 A57 1.80567 0.00012 0.00000 0.00020 0.00007 1.80574 A58 1.87907 0.00002 0.00000 -0.00002 -0.00004 1.87903 A59 2.12290 0.00002 0.00000 0.00043 0.00046 2.12336 A60 1.91562 -0.00008 0.00000 -0.00054 -0.00050 1.91512 A61 2.11307 -0.00004 0.00000 -0.01446 -0.01485 2.09822 A62 2.10263 0.00075 0.00000 -0.00239 -0.00305 2.09958 A63 1.47663 -0.00139 0.00000 -0.02683 -0.02696 1.44967 A64 2.10004 0.00076 0.00000 -0.00169 -0.00256 2.09749 A65 2.10486 -0.00114 0.00000 -0.00934 -0.01090 2.09397 A66 2.07783 0.00035 0.00000 0.00831 0.00661 2.08444 A67 2.09689 0.00097 0.00000 0.00810 0.00812 2.10501 A68 2.10800 -0.00167 0.00000 -0.01818 -0.01868 2.08932 A69 2.07732 0.00068 0.00000 0.00803 0.00745 2.08477 A70 2.02268 0.00000 0.00000 -0.00904 -0.00915 2.01353 A71 2.09893 0.00048 0.00000 0.00943 0.00884 2.10777 A72 2.16141 -0.00049 0.00000 -0.00128 -0.00183 2.15958 A73 2.01985 0.00002 0.00000 0.00097 0.00077 2.02062 A74 2.09859 0.00076 0.00000 0.00753 0.00734 2.10593 A75 2.16438 -0.00079 0.00000 -0.00940 -0.00954 2.15484 A76 2.15316 0.00025 0.00000 0.00280 0.00278 2.15594 A77 2.14859 0.00076 0.00000 0.00699 0.00700 2.15559 A78 1.97801 -0.00100 0.00000 -0.00868 -0.00875 1.96926 D1 3.05644 -0.00001 0.00000 0.00635 0.00636 3.06280 D2 1.00189 0.00000 0.00000 0.00695 0.00695 1.00884 D3 -1.08503 0.00004 0.00000 0.00893 0.00893 -1.07610 D4 1.03561 0.00001 0.00000 0.00733 0.00733 1.04295 D5 -1.01893 0.00002 0.00000 0.00793 0.00793 -1.01100 D6 -3.10586 0.00006 0.00000 0.00991 0.00991 -3.09595 D7 -1.08450 0.00004 0.00000 0.00824 0.00824 -1.07626 D8 -3.13905 0.00005 0.00000 0.00884 0.00884 -3.13021 D9 1.05721 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3.03719 -0.00004 0.00000 -0.00368 -0.00368 3.03351 D65 -1.20192 -0.00001 0.00000 -0.00319 -0.00318 -1.20511 D66 0.91337 -0.00004 0.00000 -0.00461 -0.00463 0.90875 D67 0.99473 -0.00002 0.00000 -0.00355 -0.00354 0.99119 D68 3.03881 0.00001 0.00000 -0.00306 -0.00305 3.03576 D69 -1.12908 -0.00002 0.00000 -0.00448 -0.00450 -1.13358 D70 0.50469 -0.00004 0.00000 -0.00006 -0.00004 0.50465 D71 2.53592 -0.00004 0.00000 0.00047 0.00050 2.53642 D72 -1.64711 -0.00005 0.00000 0.00084 0.00089 -1.64622 D73 -1.61887 0.00000 0.00000 -0.00074 -0.00075 -1.61962 D74 0.41236 0.00000 0.00000 -0.00022 -0.00021 0.41215 D75 2.51252 -0.00001 0.00000 0.00016 0.00018 2.51269 D76 2.61761 -0.00004 0.00000 -0.00124 -0.00125 2.61636 D77 -1.63434 -0.00003 0.00000 -0.00072 -0.00071 -1.63506 D78 0.46581 -0.00004 0.00000 -0.00034 -0.00032 0.46549 D79 3.13153 -0.00003 0.00000 -0.00482 -0.00483 3.12670 D80 -1.14554 -0.00005 0.00000 -0.00486 -0.00485 -1.15039 D81 0.89720 -0.00009 0.00000 -0.00551 -0.00551 0.89169 D82 0.96207 0.00000 0.00000 -0.00382 -0.00382 0.95825 D83 2.96819 -0.00002 0.00000 -0.00387 -0.00384 2.96434 D84 -1.27226 -0.00006 0.00000 -0.00451 -0.00450 -1.27676 D85 -1.04508 0.00000 0.00000 -0.00430 -0.00431 -1.04939 D86 0.96104 -0.00002 0.00000 -0.00434 -0.00433 0.95670 D87 3.00377 -0.00006 0.00000 -0.00499 -0.00499 2.99878 D88 1.56733 0.00070 0.00000 0.02793 0.02798 1.59531 D89 -2.91592 -0.00069 0.00000 -0.02179 -0.02183 -2.93775 D90 -0.46008 0.00066 0.00000 0.02728 0.02735 -0.43273 D91 1.33986 -0.00073 0.00000 -0.02244 -0.02246 1.31740 D92 -2.67425 0.00070 0.00000 0.02747 0.02751 -2.64674 D93 -0.87431 -0.00070 0.00000 -0.02225 -0.02230 -0.89661 D94 -2.91722 0.00049 0.00000 0.01645 0.01657 -2.90065 D95 0.19184 -0.00047 0.00000 -0.08171 -0.08109 0.11075 D96 1.22737 0.00052 0.00000 0.04081 0.04077 1.26813 D97 -1.94676 -0.00044 0.00000 -0.05736 -0.05690 -2.00366 D98 2.89727 0.00043 0.00000 0.03016 0.03023 2.92750 D99 -0.19631 0.00071 0.00000 0.08019 0.07983 -0.11648 D100 -1.23768 -0.00031 0.00000 -0.00490 -0.00491 -1.24259 D101 1.95193 -0.00003 0.00000 0.04513 0.04469 1.99662 D102 -0.69937 -0.00101 0.00000 -0.05406 -0.05408 -0.75345 D103 2.46049 -0.00049 0.00000 -0.00205 -0.00206 2.45843 D104 2.47426 -0.00004 0.00000 0.04292 0.04337 2.51763 D105 -0.64907 0.00048 0.00000 0.09494 0.09540 -0.55368 D106 0.71878 0.00028 0.00000 -0.01337 -0.01338 0.70540 D107 -2.45084 -0.00001 0.00000 -0.04745 -0.04758 -2.49842 D108 -2.46999 -0.00006 0.00000 -0.06325 -0.06357 -2.53356 D109 0.64358 -0.00035 0.00000 -0.09733 -0.09777 0.54581 D110 3.09557 -0.00023 0.00000 -0.00082 -0.00096 3.09462 D111 -0.13261 -0.00010 0.00000 0.01352 0.01345 -0.11916 D112 -0.06501 -0.00076 0.00000 -0.05479 -0.05459 -0.11961 D113 2.98999 -0.00063 0.00000 -0.04045 -0.04018 2.94980 D114 -3.10354 0.00045 0.00000 0.02848 0.02850 -3.07504 D115 0.12438 0.00035 0.00000 0.01442 0.01434 0.13872 D116 0.06726 0.00072 0.00000 0.06369 0.06346 0.13072 D117 -2.98800 0.00063 0.00000 0.04963 0.04930 -2.93871 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.137721 0.001800 NO RMS Displacement 0.016287 0.001200 NO Predicted change in Energy=-3.977788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 18:15:36 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560173 4.523126 1.321021 2 1 0 2.232648 3.656281 1.957175 3 1 0 1.644920 4.960924 0.835613 4 6 0 3.441503 3.943134 0.243900 5 1 0 3.729276 4.760035 -0.469694 6 1 0 2.868767 3.169159 -0.333121 7 6 0 4.643424 3.292612 0.855766 8 1 0 4.378878 2.898490 1.872795 9 1 0 4.943777 2.415655 0.224282 10 6 0 5.793815 4.222899 0.992200 11 1 0 5.474904 5.140944 1.558270 12 1 0 6.091112 4.568845 -0.032701 13 6 0 6.999896 3.592416 1.635896 14 1 0 7.510360 2.913223 0.903893 15 1 0 6.703501 2.945247 2.502946 16 6 0 7.954007 4.656847 2.069527 17 1 0 8.969450 4.223454 2.266191 18 1 0 8.092597 5.402097 1.242425 19 6 0 7.411981 5.330273 3.298668 20 1 0 6.287572 5.330965 3.274774 21 1 0 7.721092 4.751391 4.208454 22 6 0 7.894696 6.735258 3.402523 23 1 0 9.007725 6.740259 3.540849 24 1 0 7.676192 7.270960 2.440764 25 6 0 7.242653 7.468940 4.539388 26 1 0 6.965681 6.748642 5.354158 27 1 0 7.998043 8.177842 4.971580 28 6 0 6.004267 8.287333 4.188262 29 1 0 5.679607 8.727674 5.170996 30 1 0 6.292372 9.137666 3.512184 31 6 0 5.153350 7.325234 3.447576 32 6 0 4.173151 6.519241 4.156205 33 6 0 3.983069 7.790306 2.718425 34 6 0 3.550318 5.368880 3.496713 35 1 0 3.991075 6.691238 5.203626 36 6 0 3.294134 6.908785 1.774430 37 1 0 3.673786 8.818153 2.805310 38 6 0 3.155403 5.579070 2.176151 39 1 0 3.361545 4.460950 4.038361 40 1 0 2.878349 7.298908 0.864261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124004 0.000000 3 H 1.124712 1.818081 0.000000 4 C 1.507755 2.116348 2.147961 0.000000 5 H 2.151647 3.057427 2.467534 1.122210 0.000000 6 H 2.159778 2.426395 2.464582 1.122505 1.813840 7 C 2.463851 2.675294 3.431428 1.497388 2.178494 8 H 2.500317 2.277646 3.578255 2.150175 3.061795 9 H 3.365388 3.448520 4.211244 2.142522 2.729969 10 C 3.264153 3.732846 4.216934 2.484268 2.586111 11 H 2.988919 3.588255 3.901720 2.701303 2.702766 12 H 3.781822 4.436228 4.547122 2.736502 2.409520 13 C 4.547143 4.778489 5.584714 3.837032 4.061256 14 H 5.222081 5.432843 6.212980 4.248753 4.426517 15 H 4.588444 4.559821 5.694927 4.091418 4.579963 16 C 5.447163 5.809278 6.435805 4.919857 4.930177 17 H 6.485520 6.767694 7.499277 5.892914 5.935689 18 H 5.602364 6.156114 6.475544 4.975771 4.730979 19 C 5.301190 5.606010 6.281883 5.198121 5.299815 20 H 4.285237 4.580725 5.257438 4.383193 4.570764 21 H 5.918147 6.032458 6.952685 5.889470 6.149776 22 C 6.138673 6.605143 6.985484 6.132192 6.020489 23 H 7.170372 7.610559 8.043334 7.048163 6.918653 24 H 5.914225 6.552246 6.654999 5.816633 5.509415 25 C 6.400103 6.804729 7.165383 6.732850 6.691254 26 H 6.373979 6.595740 7.205809 6.812154 6.953138 27 H 7.500263 7.922810 8.235105 7.813179 7.714352 28 C 5.852530 6.375696 6.427220 6.402954 6.270085 29 H 6.498569 6.923092 7.018736 7.223380 7.166822 30 H 6.326490 6.996070 6.797648 6.767001 6.448912 31 C 4.370195 4.920671 4.972061 4.963120 4.894204 32 C 3.824191 4.098514 4.454956 4.741072 4.968980 33 C 3.827772 4.553421 4.125206 4.606225 4.405798 34 C 2.535611 2.653192 3.298245 3.553222 4.016852 35 H 4.671489 4.779379 5.251473 5.696752 5.998720 36 C 2.536858 3.426212 2.719457 3.340558 3.137287 37 H 4.678729 5.425968 4.782700 5.511859 5.215079 38 C 1.483430 2.143956 2.112038 2.547889 2.828540 39 H 2.833726 2.500647 3.668020 3.830465 4.532906 40 H 2.831047 3.857476 2.643546 3.458788 2.991553 6 7 8 9 10 6 H 0.000000 7 C 2.139649 0.000000 8 H 2.686961 1.122348 0.000000 9 H 2.276869 1.121623 1.808268 0.000000 10 C 3.379756 1.485748 2.128744 2.139718 0.000000 11 H 3.775877 2.145041 2.515711 3.080393 1.124698 12 H 3.526029 2.124604 3.058226 2.453293 1.121823 13 C 4.595911 2.500289 2.721652 2.757725 1.505485 14 H 4.810415 2.892330 3.277982 2.701258 2.160920 15 H 4.774788 2.660411 2.408973 2.927355 2.177677 16 C 5.817698 3.780782 3.988994 4.182028 2.452626 17 H 6.714633 4.644380 4.794126 4.862466 3.421653 18 H 5.895486 4.061555 4.522955 4.457636 2.595673 19 C 6.204926 4.217196 4.140821 4.902946 3.027298 20 H 5.420198 3.565068 3.394937 4.428354 2.584908 21 H 6.831868 4.779184 4.478721 5.389135 3.786554 22 C 7.206390 5.376667 5.424190 6.121120 4.066363 23 H 8.089945 6.176007 6.242421 6.798345 4.812684 24 H 6.901489 5.247585 5.505757 5.996071 3.864241 25 C 7.833284 6.145468 6.016722 7.031405 5.021798 26 H 7.870359 6.129645 5.799578 7.012738 5.174874 27 H 8.918308 7.215183 7.111426 8.066485 6.027906 28 C 7.514650 6.156676 6.086289 7.163406 5.174816 29 H 8.312233 7.016751 6.822714 8.053137 6.145599 30 H 7.882292 6.628744 6.728772 7.603581 5.545612 31 C 6.065142 4.820741 4.761912 5.876862 4.007936 32 C 5.751392 4.639524 4.285571 5.735268 4.232099 33 C 5.648770 4.912720 4.980123 6.002548 4.357183 34 C 4.468883 3.532757 3.070253 4.622994 3.552342 35 H 6.657340 5.556987 5.062585 6.631901 5.203717 36 C 4.313643 3.967523 4.155577 5.031153 3.751570 37 H 6.512215 5.939068 6.034000 7.019015 5.375709 38 C 3.490885 3.030761 2.962166 4.124957 3.194081 39 H 4.584911 3.624519 2.857609 4.608024 3.905343 40 H 4.299842 4.377895 4.757353 5.340573 4.240064 11 12 13 14 15 11 H 0.000000 12 H 1.799499 0.000000 13 C 2.174757 2.136239 0.000000 14 H 3.087722 2.373301 1.121474 0.000000 15 H 2.687555 3.072555 1.121808 1.791373 0.000000 16 C 2.577147 2.810247 1.493780 2.143770 2.163606 17 H 3.681683 3.699869 2.162088 2.387782 2.612353 18 H 2.649580 2.515193 2.150293 2.578390 3.091053 19 C 2.610957 3.663671 2.440240 3.403932 2.612177 20 H 1.908645 3.399826 2.493167 3.600245 2.541725 21 H 3.495796 4.547258 2.912285 3.787267 2.684475 22 C 3.434894 4.443762 3.714713 4.582446 4.073373 23 H 4.355370 5.098228 4.191556 4.882811 4.559474 24 H 3.187700 3.991483 3.825817 4.623780 4.434161 25 C 4.175113 5.535395 4.849395 5.834642 4.990148 26 H 4.383591 5.876618 4.877336 5.900167 4.760668 27 H 5.219163 6.457869 5.757535 6.670841 5.928747 28 C 4.134833 5.625942 5.435816 6.475836 5.645095 29 H 5.094932 6.674104 6.372675 7.440945 6.450063 30 H 4.523253 5.786263 5.896681 6.857869 6.287578 31 C 2.905856 4.537555 4.541569 5.611743 4.741263 32 C 3.216135 5.002954 4.786308 5.892186 4.680744 33 C 3.254328 4.731844 5.281609 6.286513 5.560736 34 C 2.741085 4.421815 4.303261 5.332438 4.099284 35 H 4.230104 6.027755 5.602178 6.719112 5.355686 36 C 2.815625 4.069905 4.974955 5.873578 5.278651 37 H 4.280304 5.652822 6.303877 7.294031 6.615257 38 C 2.440044 3.810245 4.361054 5.262226 4.430894 39 H 3.328593 4.902624 4.445649 5.425220 3.977880 40 H 3.446818 4.310409 5.596486 6.378975 6.022578 16 17 18 19 20 16 C 0.000000 17 H 1.121441 0.000000 18 H 1.121919 1.790577 0.000000 19 C 1.502692 2.171811 2.167148 0.000000 20 H 2.164270 3.071855 2.719121 1.124664 0.000000 21 H 2.153647 2.368438 3.059209 1.121769 1.806279 22 C 2.469856 2.958970 2.546077 1.489222 2.138038 23 H 2.759659 2.821440 2.812631 2.143154 3.075083 24 H 2.654917 3.315159 2.258774 2.138240 2.527334 25 C 3.809738 4.322318 3.982990 2.478296 2.661271 26 H 4.017611 4.463990 4.470959 2.536926 2.606430 27 H 4.563031 4.888757 4.649763 3.354213 3.729553 28 C 4.633677 5.385330 4.622085 3.393706 3.107223 29 H 5.600326 6.288797 5.684687 4.248420 3.937374 30 H 4.991997 5.733125 4.727271 3.974337 3.814100 31 C 4.106458 5.057601 4.147327 3.017194 2.300745 32 C 4.702936 5.643338 5.010008 3.555142 2.580638 33 C 5.099803 6.147434 4.976981 4.259798 3.415936 34 C 4.683624 5.673903 5.071017 3.866931 2.746498 35 H 5.446665 6.285117 5.845980 4.145322 3.293130 36 C 5.183892 6.297781 5.057508 4.666012 3.701516 37 H 6.014827 7.031782 5.799823 5.136420 4.383236 38 C 4.887583 5.970673 5.027827 4.409127 3.328514 39 H 5.000540 5.886051 5.575471 4.208195 3.146685 40 H 5.847688 6.966012 5.561410 5.509599 4.615861 21 22 23 24 25 21 H 0.000000 22 C 2.148346 0.000000 23 H 2.461039 1.121603 0.000000 24 H 3.078144 1.122364 1.806879 0.000000 25 C 2.779117 1.501969 2.154886 2.152063 0.000000 26 H 2.423282 2.161511 2.730953 3.043930 1.122227 27 H 3.521310 2.133932 2.265633 2.707591 1.122473 28 C 3.930748 2.569055 3.439962 2.623375 1.525339 29 H 4.572196 3.464656 4.205184 3.682735 2.103915 30 H 4.665344 2.889815 3.622364 2.558807 2.177804 31 C 3.714418 2.804475 3.899628 2.716864 2.361756 32 C 3.964329 3.803235 4.878587 3.972293 3.235831 33 C 5.042619 4.108764 5.198667 3.739782 3.747542 34 C 4.275889 4.555159 5.627247 4.664308 4.373872 35 H 4.320463 4.299322 5.285263 4.642152 3.408635 36 C 5.493340 4.883234 5.982789 4.447202 4.852790 37 H 5.906611 4.744596 5.771444 4.306502 4.190969 38 C 5.065651 5.030075 6.120492 4.834257 5.085480 39 H 4.372522 5.111382 6.109183 5.391164 4.935791 40 H 6.412927 5.650151 6.711591 5.050291 5.708119 26 27 28 29 30 26 H 0.000000 27 H 1.804092 0.000000 28 C 2.156664 2.144928 0.000000 29 H 2.367299 2.391073 1.124754 0.000000 30 H 3.090898 2.441395 1.123901 1.815278 0.000000 31 C 2.692964 3.337934 1.482670 2.283410 2.141602 32 C 3.047284 4.248010 2.545616 2.859439 3.429579 33 C 4.114380 4.620271 2.548077 3.126020 2.788962 34 C 4.125354 5.463309 3.875238 4.314927 4.660777 35 H 2.978965 4.280144 2.762504 2.645615 3.760579 36 C 5.130337 5.827438 3.882242 4.531612 4.120332 37 H 4.649309 4.878721 2.761425 3.102898 2.731072 38 C 5.097631 6.165970 4.415801 5.025377 4.928403 39 H 4.467063 6.015255 4.652704 4.986102 5.544212 40 H 6.096576 6.622224 4.668761 5.332578 4.695538 31 32 33 34 35 31 C 0.000000 32 C 1.453468 0.000000 33 C 1.455167 1.928458 0.000000 34 C 2.529712 1.464984 2.579982 0.000000 35 H 2.199214 1.076952 2.717396 2.203735 0.000000 36 C 2.535652 2.568515 1.463844 2.324478 3.506058 37 H 2.197822 2.712800 1.076882 3.520052 3.221236 38 C 2.942346 2.416681 2.422531 1.394282 3.331797 39 H 3.429827 2.215661 3.634988 1.073944 2.593903 40 H 3.442359 3.622332 2.213550 3.332619 4.520786 36 37 38 39 40 36 C 0.000000 37 H 2.202847 0.000000 38 C 1.395983 3.340093 0.000000 39 H 3.334940 4.539067 2.181860 0.000000 40 H 1.074002 2.590076 2.180746 4.285136 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6815631 0.4863457 0.3191789 Leave Link 202 at Thu May 7 18:15:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 18:15:39 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= 554.751849490 ECS= 6.567052203 EG= 0.729503200 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.048404893 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.4882564012 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 Thu May 7 18:15:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 18:15:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:15:39 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 Thu May 7 18:15:40 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.133996824710607 DIIS: error= 2.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.133996824710607 IErMin= 1 ErrMin= 2.98D-03 ErrMax= 2.98D-03 EMaxC= 1.00D-01 BMatC= 4.19D-04 BMatP= 4.19D-04 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=4.64D-04 MaxDP=7.00D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.132413725244419 Delta-E= -0.001583099466 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.132413725244419 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 6.86D-05 BMatP= 4.19D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.550D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.543D+00 0.154D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.46D-04 MaxDP=5.44D-03 DE=-1.58D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.131996480493513 Delta-E= -0.000417244751 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.131996480493513 IErMin= 3 ErrMin= 3.05D-04 ErrMax= 3.05D-04 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 6.86D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: 0.260D+00-0.877D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D+00-0.875D+00 0.162D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=1.70D-03 DE=-4.17D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.131958303177839 Delta-E= -0.000038177316 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.131958303177839 IErMin= 4 ErrMin= 6.97D-05 ErrMax= 6.97D-05 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 3.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D+00 0.513D+00-0.107D+01 0.171D+01 Coeff: -0.149D+00 0.513D+00-0.107D+01 0.171D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=8.88D-04 DE=-3.82D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.131950276487373 Delta-E= -0.000008026690 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.131950276487373 IErMin= 5 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 4.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01-0.671D-01 0.182D+00-0.743D+00 0.161D+01 Coeff: 0.184D-01-0.671D-01 0.182D+00-0.743D+00 0.161D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=7.73D-04 DE=-8.03D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.131945497126480 Delta-E= -0.000004779361 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.131945497126480 IErMin= 6 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.743D-02 0.274D-01-0.278D-01-0.867D+00 0.187D+01 Coeff: 0.163D-02-0.743D-02 0.274D-01-0.278D-01-0.867D+00 0.187D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=9.07D-04 DE=-4.78D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.131941488776079 Delta-E= -0.000004008350 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.131941488776079 IErMin= 7 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 8.64D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.358D-01-0.644D-01 0.133D+00-0.366D+00-0.269D+00 Coeff-Com: 0.154D+01 Coeff: -0.109D-01 0.358D-01-0.644D-01 0.133D+00-0.366D+00-0.269D+00 Coeff: 0.154D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=7.88D-04 DE=-4.01D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.131939144517219 Delta-E= -0.000002344259 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.131939144517219 IErMin= 8 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 8.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-02 0.274D-01-0.520D-01 0.105D+00-0.203D+00-0.122D-02 Coeff-Com: -0.251D+00 0.138D+01 Coeff: -0.827D-02 0.274D-01-0.520D-01 0.105D+00-0.203D+00-0.122D-02 Coeff: -0.251D+00 0.138D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=5.60D-04 DE=-2.34D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.131938087103208 Delta-E= -0.000001057414 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.131938087103208 IErMin= 9 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 4.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.150D-01-0.309D-01 0.497D-01-0.593D-01 0.121D+00 Coeff-Com: -0.489D+00 0.469D-01 0.135D+01 Coeff: -0.437D-02 0.150D-01-0.309D-01 0.497D-01-0.593D-01 0.121D+00 Coeff: -0.489D+00 0.469D-01 0.135D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=4.62D-04 DE=-1.06D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.131937650595319 Delta-E= -0.000000436508 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.131937650595319 IErMin=10 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02 0.145D-01-0.277D-01 0.296D-01-0.206D-01 0.138D+00 Coeff-Com: -0.178D+00-0.281D+00 0.239D+00 0.109D+01 Coeff: -0.434D-02 0.145D-01-0.277D-01 0.296D-01-0.206D-01 0.138D+00 Coeff: -0.178D+00-0.281D+00 0.239D+00 0.109D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.56D-04 DE=-4.37D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.131937565904764 Delta-E= -0.000000084691 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.131937565904764 IErMin=11 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.793D-03 0.156D-02-0.369D-02-0.121D-03 0.515D-02 Coeff-Com: 0.250D-03 0.280D-01-0.188D+00-0.792D-01 0.124D+01 Coeff: 0.217D-03-0.793D-03 0.156D-02-0.369D-02-0.121D-03 0.515D-02 Coeff: 0.250D-03 0.280D-01-0.188D+00-0.792D-01 0.124D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.24D-06 MaxDP=9.00D-05 DE=-8.47D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.131937552736986 Delta-E= -0.000000013168 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.131937552736986 IErMin=12 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-04 0.173D-03-0.575D-04-0.218D-02 0.410D-02 0.114D-01 Coeff-Com: -0.994D-02-0.408D-02-0.184D-01-0.855D-01 0.995D-01 0.101D+01 Coeff: -0.555D-04 0.173D-03-0.575D-04-0.218D-02 0.410D-02 0.114D-01 Coeff: -0.994D-02-0.408D-02-0.184D-01-0.855D-01 0.995D-01 0.101D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.03D-07 MaxDP=1.10D-05 DE=-1.32D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.131937551579767 Delta-E= -0.000000001157 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.131937551579767 IErMin=13 ErrMin= 4.06D-07 ErrMax= 4.06D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 3.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-04-0.206D-03 0.426D-03-0.702D-03-0.198D-02 0.690D-03 Coeff-Com: 0.225D-02 0.309D-02 0.112D-01 0.141D-01-0.746D-01-0.240D+00 Coeff-Com: 0.129D+01 Coeff: 0.597D-04-0.206D-03 0.426D-03-0.702D-03-0.198D-02 0.690D-03 Coeff: 0.225D-02 0.309D-02 0.112D-01 0.141D-01-0.746D-01-0.240D+00 Coeff: 0.129D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=3.46D-06 DE=-1.16D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.131937551402530 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.131937551402530 IErMin=14 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-05-0.232D-04 0.775D-04-0.172D-03 0.628D-03 0.584D-03 Coeff-Com: -0.984D-03-0.111D-02-0.307D-02-0.787D-02 0.263D-01 0.110D+00 Coeff-Com: -0.762D+00 0.164D+01 Coeff: 0.554D-05-0.232D-04 0.775D-04-0.172D-03 0.628D-03 0.584D-03 Coeff: -0.984D-03-0.111D-02-0.307D-02-0.787D-02 0.263D-01 0.110D+00 Coeff: -0.762D+00 0.164D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.92D-06 DE=-1.77D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.131937551373312 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.131937551373312 IErMin=15 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 3.11D-13 BMatP= 3.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04 0.551D-04-0.121D-03 0.191D-03-0.213D-03 0.346D-04 Coeff-Com: -0.131D-03 0.258D-03 0.428D-03 0.977D-03-0.365D-02-0.151D-01 Coeff-Com: 0.133D+00-0.536D+00 0.142D+01 Coeff: -0.159D-04 0.551D-04-0.121D-03 0.191D-03-0.213D-03 0.346D-04 Coeff: -0.131D-03 0.258D-03 0.428D-03 0.977D-03-0.365D-02-0.151D-01 Coeff: 0.133D+00-0.536D+00 0.142D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=5.70D-07 DE=-2.92D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.131937551366832 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.131937551366832 IErMin=16 ErrMin= 2.02D-08 ErrMax= 2.02D-08 EMaxC= 1.00D-01 BMatC= 2.86D-14 BMatP= 3.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-05-0.153D-04 0.305D-04-0.402D-04 0.659D-04-0.818D-04 Coeff-Com: 0.135D-03-0.888D-04-0.101D-03 0.134D-03 0.400D-04-0.684D-04 Coeff-Com: -0.326D-02 0.616D-01-0.441D+00 0.138D+01 Coeff: 0.453D-05-0.153D-04 0.305D-04-0.402D-04 0.659D-04-0.818D-04 Coeff: 0.135D-03-0.888D-04-0.101D-03 0.134D-03 0.400D-04-0.684D-04 Coeff: -0.326D-02 0.616D-01-0.441D+00 0.138D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.78D-07 DE=-6.48D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.131937551369447 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.77D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= 0.131937551366832 IErMin=17 ErrMin= 5.77D-09 ErrMax= 5.77D-09 EMaxC= 1.00D-01 BMatC= 3.28D-15 BMatP= 2.86D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.81D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.85D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.454D-06-0.367D-05 0.159D-04 0.320D-05-0.533D-04 0.158D-04 Coeff-Com: -0.149D-04-0.864D-04 0.208D-03 0.815D-03-0.395D-02-0.302D-02 Coeff-Com: 0.102D+00-0.598D+00 0.150D+01 Coeff: -0.454D-06-0.367D-05 0.159D-04 0.320D-05-0.533D-04 0.158D-04 Coeff: -0.149D-04-0.864D-04 0.208D-03 0.815D-03-0.395D-02-0.302D-02 Coeff: 0.102D+00-0.598D+00 0.150D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=7.39D-08 DE= 2.61D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=4.28D-09 MaxDP=7.39D-08 DE= 2.61D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.131937551369 A.U. after 18 cycles Convg = 0.4278D-08 -V/T = 1.0009 KE=-1.436133746293D+02 PE=-1.095911736086D+03 EE= 5.901687918651D+02 Leave Link 502 at Thu May 7 18:15:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:15:40 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 Thu May 7 18:15:40 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.9033817216 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 18:15:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.729D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 18:15:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:15:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.908222884963 Leave Link 401 at Thu May 7 18:15:44 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 18:15:48 2009, MaxMem= 157286400 cpu: 2.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000247 CU -0.000358 UV -0.000389 TOTAL -230.568756 ITN= 1 MaxIt= 64 E= -230.5677623845 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5689423190 DE=-1.18D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5690636230 DE=-1.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5690777289 DE=-1.41D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5690648220 DE= 1.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5690546163 DE= 1.02D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5690473448 DE= 7.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5690427221 DE= 4.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5690398833 DE= 2.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5690381740 DE= 1.71D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5690371596 DE= 1.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5690365613 DE= 5.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5690362110 DE= 3.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5690360066 DE= 2.04D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5690358881 DE= 1.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5690358197 DE= 6.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5690357806 DE= 3.91D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5690357584 DE= 2.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5690357460 DE= 1.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5690357392 DE= 6.78D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5718633799 ( 3) 0.6553285 ( 2) 0.5679796 ( 29)-0.1894290 ( 12)-0.1704651 ( 8) 0.1629179 ( 26) 0.1332293 ( 5)-0.1282755 ( 7) 0.1140948 ( 14)-0.1065847 ( 24)-0.0937802 ( 55) 0.0828761 ( 35) 0.0716126 ( 51) 0.0649122 ( 66) 0.0639679 ( 79)-0.0636891 ( 13) 0.0603592 ( 28) 0.0574111 ( 46) 0.0526095 ( 36)-0.0522425 ( 40)-0.0513869 ( 107)-0.0512883 ( 110)-0.0503219 ( 42) 0.0496586 ( 90)-0.0496044 ( 61)-0.0490145 ( 75)-0.0488539 ( 63) 0.0449287 ( 59)-0.0423236 ( 124)-0.0402070 ( 44)-0.0374675 ( 38) 0.0367489 ( 120)-0.0341158 ( 60) 0.0321575 ( 4)-0.0319486 ( 103) 0.0301713 ( 57)-0.0291116 ( 119) 0.0286438 ( 37)-0.0280539 ( 10) 0.0276436 ( 53) 0.0267048 ( 74) 0.0266242 ( 34) 0.0255264 ( 50) 0.0253736 ( 17)-0.0240136 ( 72) 0.0237313 ( 30) 0.0231576 ( 48)-0.0230953 ( 67)-0.0228218 ( 22)-0.0217432 ( 16)-0.0213303 ( ( 2) EIGENVALUE -230.5690357356 ( 2) 0.6694546 ( 3)-0.5535386 ( 8) 0.1828784 ( 29) 0.1626331 ( 5)-0.1515471 ( 12) 0.1514177 ( 26)-0.1235349 ( 24)-0.1089118 ( 7)-0.0998997 ( 14) 0.0924143 ( 35) 0.0759397 ( 79)-0.0753465 ( 51) 0.0725416 ( 55)-0.0700407 ( 28) 0.0662910 ( 36)-0.0610885 ( 107)-0.0604779 ( 90)-0.0584232 ( 66)-0.0583508 ( 46) 0.0578173 ( 42) 0.0577596 ( 61)-0.0574856 ( 13)-0.0566820 ( 63) 0.0533904 ( 59)-0.0500496 ( 40) 0.0436824 ( 38) 0.0425933 ( 110) 0.0425051 ( 75) 0.0415115 ( 120)-0.0402567 ( 4)-0.0353599 ( 124) 0.0337315 ( 37)-0.0330032 ( 44) 0.0328492 ( 53) 0.0302058 ( 60)-0.0275308 ( 48)-0.0272206 ( 103)-0.0268016 ( 57) 0.0250650 ( 74)-0.0248321 ( 119)-0.0243023 ( 17) 0.0234208 ( 16)-0.0234066 ( 34)-0.0231456 ( 62)-0.0227183 ( 10)-0.0223951 ( 50)-0.0216930 ( 22) 0.0205980 ( 150)-0.0205540 ( 72)-0.0201580 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.179334D+01 2 0.568037D-04 0.192691D+01 3 -0.594264D-01 -0.763191D-02 0.714525D+00 4 0.235166D+00 0.708402D-02 -0.101005D+01 0.133666D+01 5 -0.315227D+00 0.459982D-01 -0.145691D+00 -0.558666D-01 0.144072D+00 6 0.105633D-01 -0.178000D-04 -0.310707D-02 -0.989482D-01 -0.234462D-02 6 6 0.844912D-01 Density Matrix for State 1 1 2 3 4 5 1 0.178093D+01 2 -0.567016D-04 0.193054D+01 3 0.594268D-01 0.763173D-02 0.585604D+00 4 -0.235166D+00 -0.708387D-02 0.101005D+01 0.147926D+01 5 0.315227D+00 -0.459982D-01 0.145690D+00 0.558667D-01 0.142752D+00 6 -0.105633D-01 0.178197D-04 0.310708D-02 0.989482D-01 0.234450D-02 6 6 0.809164D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.178713D+01 2 0.510338D-07 0.192872D+01 3 0.206222D-06 -0.880804D-07 0.650065D+00 4 0.178185D-07 0.737198D-07 0.294397D-06 0.140796D+01 5 -0.156169D-06 -0.956103D-08 -0.327110D-07 0.329705D-07 0.143412D+00 6 0.812243D-08 0.983791D-08 0.256316D-08 0.188936D-07 -0.617418D-07 6 6 0.827038D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 18:19:25 2009, MaxMem= 157286400 cpu: 198.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:19:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:19:26 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0028276 Derivative Coupling -0.0000190274 -0.0000605746 -0.0002124235 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002316790 0.0010612701 0.0003013161 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0544994593 0.0177107403 0.0121869074 0.0148849849 -0.0582974747 0.0123832847 0.0151715846 0.0108391640 -0.0459166854 0.0058517692 0.0155574404 0.0165396116 0.0105435624 -0.0080339008 0.0043905256 0.0013175961 0.0045789263 0.0103051427 0.0073960367 0.0049632845 -0.0102679755 0.0074460231 0.0065547977 -0.0050252960 -0.0054935417 0.0031356102 0.0026504881 -0.0028312077 0.0019907166 0.0026651042 Unscaled Gradient Difference 0.0004598827 -0.0014380997 0.0013548680 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005876037 -0.0037816294 0.0048560132 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0039394427 -0.0679057141 0.0853830077 0.0706700727 0.1003106457 0.0123536498 -0.0761522869 -0.0321320232 -0.1163923427 -0.0427935431 -0.0300885197 -0.0946808481 -0.0050380826 -0.0043339675 0.0054196964 0.0341351503 0.1100249319 0.0207491742 0.0101665105 -0.0017285303 -0.0009251017 0.0133335300 -0.0672356645 0.0762149981 0.0153009446 -0.0037361965 -0.0023612943 -0.0167303392 0.0020447674 0.0080281795 Gradient of iOther State -0.0004042203 0.0008248234 -0.0004517990 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008472541 -0.0002225307 -0.0037471240 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0493723609 0.0243506001 -0.0566174206 -0.0544950092 -0.0065003046 -0.0191844168 0.0289655025 0.0087398284 0.1028257926 0.0199914230 0.0038393363 0.0395876700 -0.0057246980 0.0089271744 -0.0067923946 -0.0198146047 -0.0641629165 -0.0183098238 -0.0114615228 -0.0032439584 0.0091527739 -0.0131964374 0.0310656428 -0.0387584462 -0.0039088134 -0.0006496894 -0.0009135488 0.0115232735 -0.0029680058 -0.0067912628 Gradient of iVec State. 0.0000556624 -0.0006132763 0.0009030690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002596503 -0.0040041601 0.0011088892 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0454329182 -0.0435551140 0.0287655871 0.0161750635 0.0938103411 -0.0068307670 -0.0471867844 -0.0233921948 -0.0135665501 -0.0228021201 -0.0262491834 -0.0550931781 -0.0107627806 0.0045932068 -0.0013726982 0.0143205457 0.0458620154 0.0024393504 -0.0012950124 -0.0049724886 0.0082276722 0.0001370926 -0.0361700217 0.0374565520 0.0113921312 -0.0043858860 -0.0032748432 -0.0052070658 -0.0009232384 0.0012369167 The angle between DerCp and UGrDif has cos=-0.097 and it is: 1.668 rad or : 95.58 degrees. The length**2 of DerCp is:0.0109 and GrDif is:0.0842 But the length of DerCp is:0.1045 and GrDif is:0.2902 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1045) and UGrDif(L=0.2902) is 95.58 degs Angle of Force (L=0.1630) and UGrDif(L=0.2902) is 32.69 degs Angle of Force (L=0.1630) and DerCp (L=0.1045) is 128.19 degs Projected Gradient of iVec State. -0.0001641802 -0.0000272915 0.0001232292 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003241903 -0.0014316626 -0.0007880061 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011164924 0.0015007554 0.0012349337 -0.0025563429 0.0000936480 -0.0018382080 -0.0006231374 0.0000056440 -0.0008042907 0.0011042869 0.0002310322 0.0008361789 0.0003806645 -0.0002766315 -0.0000632253 0.0003098349 0.0009831066 0.0019556854 0.0004514812 -0.0000117545 -0.0000407343 0.0005226172 -0.0008398176 -0.0005594353 -0.0000303179 -0.0000803265 0.0000115203 -0.0001872084 -0.0001467020 -0.0000676479 Projected Ivec Gradient: RMS= 0.00048 MAX= 0.00256 Leave Link 1003 at Thu May 7 18:20:31 2009, MaxMem= 157286400 cpu: 65.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.093810341 RMS 0.014878871 Leave Link 716 at Thu May 7 18:20:32 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 Thu May 7 18:20:33 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.478946134 ECS= 2.214852009 EG= 0.230307163 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.924105307 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.2085271418 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 Thu May 7 18:20:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 18:20:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:20:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:20:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.214763067419327 DIIS: error= 2.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.214763067419327 IErMin= 1 ErrMin= 2.99D-03 ErrMax= 2.99D-03 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 3.47D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.26D-03 MaxDP=7.00D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213416468612081 Delta-E= -0.001346598807 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213416468612081 IErMin= 2 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 5.91D-05 BMatP= 3.47D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: -0.564D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.557D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.71D-04 MaxDP=5.49D-03 DE=-1.35D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213043545289011 Delta-E= -0.000372923323 Rises=F Damp=F DIIS: error= 2.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213043545289011 IErMin= 3 ErrMin= 2.91D-04 ErrMax= 2.91D-04 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 5.91D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: 0.280D+00-0.928D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.279D+00-0.925D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.68D-04 MaxDP=1.69D-03 DE=-3.73D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213008487200199 Delta-E= -0.000035058089 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213008487200199 IErMin= 4 ErrMin= 6.37D-05 ErrMax= 6.37D-05 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 3.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D+00 0.737D+00-0.143D+01 0.191D+01 Coeff: -0.219D+00 0.737D+00-0.143D+01 0.191D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=9.40D-04 DE=-3.51D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213000752274155 Delta-E= -0.000007734926 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213000752274155 IErMin= 5 ErrMin= 4.60D-05 ErrMax= 4.60D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 3.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D+00-0.832D+00 0.165D+01-0.266D+01 0.259D+01 Coeff: 0.245D+00-0.832D+00 0.165D+01-0.266D+01 0.259D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=1.13D-03 DE=-7.73D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.212994851937992 Delta-E= -0.000005900336 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.212994851937992 IErMin= 6 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 7.89D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D+00 0.603D+00-0.122D+01 0.215D+01-0.311D+01 0.276D+01 Coeff: -0.177D+00 0.603D+00-0.122D+01 0.215D+01-0.311D+01 0.276D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=1.34D-03 DE=-5.90D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.212990773496955 Delta-E= -0.000004078441 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.212990773496955 IErMin= 7 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 7.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-01-0.169D+00 0.350D+00-0.649D+00 0.109D+01-0.161D+01 Coeff-Com: 0.194D+01 Coeff: 0.492D-01-0.169D+00 0.350D+00-0.649D+00 0.109D+01-0.161D+01 Coeff: 0.194D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=7.67D-04 DE=-4.08D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.212989729817792 Delta-E= -0.000001043679 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.212989729817792 IErMin= 8 ErrMin= 6.11D-06 ErrMax= 6.11D-06 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-02-0.188D-01 0.353D-01-0.513D-01 0.115D+00-0.409D-01 Coeff-Com: -0.546D+00 0.150D+01 Coeff: 0.586D-02-0.188D-01 0.353D-01-0.513D-01 0.115D+00-0.409D-01 Coeff: -0.546D+00 0.150D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.00D-05 MaxDP=2.45D-04 DE=-1.04D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.212989609233176 Delta-E= -0.000000120585 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.212989609233176 IErMin= 9 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 5.77D-10 BMatP= 4.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.604D-02 0.139D-01-0.325D-01 0.309D-01-0.341D-01 Coeff-Com: 0.128D+00-0.520D+00 0.142D+01 Coeff: 0.161D-02-0.604D-02 0.139D-01-0.325D-01 0.309D-01-0.341D-01 Coeff: 0.128D+00-0.520D+00 0.142D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=6.64D-05 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.212989599819736 Delta-E= -0.000000009413 Rises=F Damp=F DIIS: error= 8.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.212989599819736 IErMin=10 ErrMin= 8.84D-07 ErrMax= 8.84D-07 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 5.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-03 0.184D-02-0.396D-02 0.841D-02-0.486D-02 0.588D-02 Coeff-Com: -0.254D-01 0.973D-01-0.500D+00 0.142D+01 Coeff: -0.497D-03 0.184D-02-0.396D-02 0.841D-02-0.486D-02 0.588D-02 Coeff: -0.254D-01 0.973D-01-0.500D+00 0.142D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.27D-05 DE=-9.41D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.212989599202402 Delta-E= -0.000000000617 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.212989599202402 IErMin=11 ErrMin= 3.69D-07 ErrMax= 3.69D-07 EMaxC= 1.00D-01 BMatC= 5.59D-12 BMatP= 5.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.513D-03-0.947D-03 0.841D-03-0.264D-02 0.191D-02 Coeff-Com: 0.271D-02-0.187D-01 0.143D+00-0.628D+00 0.150D+01 Coeff: -0.163D-03 0.513D-03-0.947D-03 0.841D-03-0.264D-02 0.191D-02 Coeff: 0.271D-02-0.187D-01 0.143D+00-0.628D+00 0.150D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=4.89D-06 DE=-6.17D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.212989599146710 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.212989599146710 IErMin=12 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 5.22D-13 BMatP= 5.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-04-0.652D-04 0.136D-03-0.913D-04 0.130D-02-0.223D-02 Coeff-Com: 0.271D-02-0.483D-03-0.376D-01 0.210D+00-0.751D+00 0.158D+01 Coeff: 0.203D-04-0.652D-04 0.136D-03-0.913D-04 0.130D-02-0.223D-02 Coeff: 0.271D-02-0.483D-03-0.376D-01 0.210D+00-0.751D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=1.60D-06 DE=-5.57D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.212989599141324 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.54D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.212989599141324 IErMin=13 ErrMin= 2.54D-08 ErrMax= 2.54D-08 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 5.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-04 0.134D-03-0.276D-03 0.426D-03-0.929D-03 0.136D-02 Coeff-Com: -0.215D-02 0.325D-02 0.343D-02-0.429D-01 0.215D+00-0.704D+00 Coeff-Com: 0.153D+01 Coeff: -0.387D-04 0.134D-03-0.276D-03 0.426D-03-0.929D-03 0.136D-02 Coeff: -0.215D-02 0.325D-02 0.343D-02-0.429D-01 0.215D+00-0.704D+00 Coeff: 0.153D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=4.41D-07 DE=-5.39D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.212989599140656 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.40D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.212989599140656 IErMin=14 ErrMin= 6.40D-09 ErrMax= 6.40D-09 EMaxC= 1.00D-01 BMatC= 3.81D-15 BMatP= 4.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.819D-05-0.297D-04 0.644D-04-0.106D-03 0.268D-03-0.507D-03 Coeff-Com: 0.102D-02-0.185D-02 0.185D-02 0.272D-02-0.445D-01 0.215D+00 Coeff-Com: -0.750D+00 0.158D+01 Coeff: 0.819D-05-0.297D-04 0.644D-04-0.106D-03 0.268D-03-0.507D-03 Coeff: 0.102D-02-0.185D-02 0.185D-02 0.272D-02-0.445D-01 0.215D+00 Coeff: -0.750D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.05D-07 DE=-6.68D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.212989599140585 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.86D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.212989599140585 IErMin=15 ErrMin= 1.86D-09 ErrMax= 1.86D-09 EMaxC= 1.00D-01 BMatC= 3.09D-16 BMatP= 3.81D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-05 0.194D-04-0.415D-04 0.698D-04-0.130D-03 0.239D-03 Coeff-Com: -0.523D-03 0.105D-02-0.186D-02 0.252D-02 0.977D-02-0.768D-01 Coeff-Com: 0.343D+00-0.962D+00 0.169D+01 Coeff: -0.538D-05 0.194D-04-0.415D-04 0.698D-04-0.130D-03 0.239D-03 Coeff: -0.523D-03 0.105D-02-0.186D-02 0.252D-02 0.977D-02-0.768D-01 Coeff: 0.343D+00-0.962D+00 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=2.29D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=3.97D-09 MaxDP=2.29D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.212989599141 A.U. after 16 cycles Convg = 0.3966D-08 -V/T = 1.0043 KE=-4.945483804347D+01 PE=-1.700794388508D+02 EE= 9.953873935160D+01 Leave Link 502 at Thu May 7 18:20:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:20:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.212989599141 ONIOM: gridpoint 2 method: high system: model energy: -230.569035735620 ONIOM: gridpoint 3 method: low system: real energy: 0.131937551369 ONIOM: extrapolated energy = -230.650087783391 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1045) and UGrDif(L=0.2910) is 95.62 degs Angle of Force (L=0.1634) and UGrDif(L=0.2910) is 32.61 degs Angle of Force (L=0.1634) and DerCp (L=0.1045) is 128.17 degs Conical Intersection: SCoef= 0.01943112 EDif= -0.00282764 (' Scaled Projected Gradient of iVec State. ') -0.0001124228 -0.0000398758 0.0001080952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002264067 -0.0010889774 -0.0005024650 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009361656 -0.0002202828 0.0026962965 -0.0011865918 0.0020118384 -0.0015955556 -0.0020889043 -0.0006113718 -0.0030672692 0.0002797263 -0.0003449686 -0.0009869852 0.0002868229 -0.0003629707 0.0000428873 0.0009695268 0.0031095446 0.0023598004 0.0006502563 -0.0000435092 -0.0000619705 0.0007396922 -0.0021514135 0.0009521035 0.0002633898 -0.0001514555 -0.0000332141 -0.0005112541 -0.0001065577 0.0000882766 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:20:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112423 0.000039876 -0.000108095 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.000226407 0.001088977 0.000502465 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000936166 0.000220283 -0.002696297 32 6 0.001186592 -0.002011838 0.001595556 33 6 0.002088904 0.000611372 0.003067269 34 6 -0.000279726 0.000344969 0.000986985 35 1 -0.000286823 0.000362971 -0.000042887 36 6 -0.000969527 -0.003109545 -0.002359800 37 1 -0.000650256 0.000043509 0.000061971 38 6 -0.000739692 0.002151413 -0.000952104 39 1 -0.000263390 0.000151456 0.000033214 40 1 0.000511254 0.000106558 -0.000088277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109545 RMS 0.000685000 Leave Link 716 at Thu May 7 18:20:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002333950 RMS 0.000292168 Search for a local minimum. Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00375 0.00654 0.00729 0.00749 0.00815 Eigenvalues --- 0.00857 0.00867 0.01011 0.01133 0.01268 Eigenvalues --- 0.01545 0.01675 0.01746 0.01877 0.01965 Eigenvalues --- 0.02738 0.02922 0.03555 0.03713 0.03858 Eigenvalues --- 0.04006 0.04083 0.04366 0.04503 0.04862 Eigenvalues --- 0.04958 0.05077 0.05144 0.05168 0.05174 Eigenvalues --- 0.05184 0.05367 0.05422 0.05757 0.06470 Eigenvalues --- 0.06833 0.07228 0.07602 0.08004 0.08083 Eigenvalues --- 0.08099 0.08311 0.08322 0.08410 0.08569 Eigenvalues --- 0.08682 0.08975 0.09210 0.09995 0.10615 Eigenvalues --- 0.11271 0.11946 0.11998 0.12154 0.12196 Eigenvalues --- 0.12378 0.12438 0.12738 0.14166 0.15385 Eigenvalues --- 0.15633 0.15954 0.16016 0.16028 0.17865 Eigenvalues --- 0.20380 0.21831 0.21884 0.21896 0.21917 Eigenvalues --- 0.21940 0.23889 0.26614 0.27240 0.29750 Eigenvalues --- 0.30652 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31311 0.31314 0.31325 Eigenvalues --- 0.31327 0.31327 0.31339 0.31341 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31550 0.31735 0.31976 Eigenvalues --- 0.32027 0.32467 0.32739 0.33171 0.33630 Eigenvalues --- 0.34560 0.36301 0.36504 0.36789 0.37036 Eigenvalues --- 0.38188 0.40228 0.50626 0.532561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 59.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00805543 RMS(Int)= 0.00006336 Iteration 2 RMS(Cart)= 0.00008434 RMS(Int)= 0.00003202 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84924 0.00000 0.00000 0.00005 0.00004 2.84929 R4 2.80328 -0.00008 0.00000 -0.00031 -0.00031 2.80297 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.82965 0.00002 0.00000 0.00007 0.00007 2.82972 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80766 0.00008 0.00000 0.00014 0.00014 2.80779 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84495 0.00003 0.00000 0.00008 0.00008 2.84503 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 -0.00001 -0.00001 2.11991 R16 2.82283 0.00008 0.00000 0.00013 0.00012 2.82296 R17 2.11922 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 R19 2.83968 0.00003 0.00000 0.00000 0.00001 2.83968 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12530 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.81422 0.00006 0.00000 0.00008 0.00008 2.81430 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.83831 0.00003 0.00000 0.00000 0.00001 2.83832 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88247 -0.00003 0.00000 -0.00009 -0.00009 2.88238 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.80184 0.00101 0.00000 0.00200 0.00200 2.80384 R32 2.74666 0.00094 0.00000 0.00295 0.00294 2.74960 R33 2.74987 -0.00118 0.00000 -0.00259 -0.00261 2.74726 R34 2.76842 -0.00011 0.00000 0.00206 0.00207 2.77049 R35 2.03514 0.00007 0.00000 0.00019 0.00019 2.03533 R36 2.76626 0.00233 0.00000 0.00237 0.00235 2.76862 R37 2.03501 0.00023 0.00000 0.00045 0.00045 2.03546 R38 2.63481 0.00147 0.00000 0.00261 0.00264 2.63745 R39 2.02946 -0.00006 0.00000 -0.00015 -0.00015 2.02931 R40 2.63802 -0.00171 0.00000 -0.00272 -0.00272 2.63531 R41 2.02957 -0.00009 0.00000 -0.00016 -0.00016 2.02941 A1 1.88319 -0.00002 0.00000 0.00000 0.00000 1.88319 A2 1.85249 0.00010 0.00000 0.00041 0.00042 1.85291 A3 1.91732 -0.00001 0.00000 -0.00012 -0.00011 1.91721 A4 1.89346 -0.00002 0.00000 -0.00035 -0.00034 1.89312 A5 1.87364 0.00009 0.00000 0.00018 0.00019 1.87383 A6 2.03878 -0.00014 0.00000 -0.00013 -0.00015 2.03862 A7 1.90090 -0.00003 0.00000 -0.00025 -0.00025 1.90065 A8 1.91157 -0.00005 0.00000 -0.00007 -0.00005 1.91152 A9 1.92239 0.00013 0.00000 0.00071 0.00069 1.92308 A10 1.88167 0.00002 0.00000 -0.00011 -0.00011 1.88155 A11 1.95007 -0.00009 0.00000 -0.00058 -0.00057 1.94950 A12 1.89658 0.00002 0.00000 0.00029 0.00029 1.89687 A13 1.91096 0.00006 0.00000 0.00045 0.00045 1.91141 A14 1.90134 0.00001 0.00000 -0.00030 -0.00031 1.90103 A15 1.96818 -0.00012 0.00000 -0.00032 -0.00032 1.96786 A16 1.87417 -0.00002 0.00000 0.00005 0.00005 1.87422 A17 1.89565 0.00004 0.00000 0.00037 0.00036 1.89601 A18 1.91125 0.00003 0.00000 -0.00023 -0.00022 1.91103 A19 1.91533 -0.00002 0.00000 0.00015 0.00015 1.91548 A20 1.89061 -0.00004 0.00000 -0.00033 -0.00033 1.89028 A21 1.97941 0.00010 0.00000 0.00037 0.00037 1.97978 A22 1.85798 0.00002 0.00000 -0.00008 -0.00008 1.85790 A23 1.93243 -0.00001 0.00000 0.00025 0.00025 1.93268 A24 1.88332 -0.00005 0.00000 -0.00042 -0.00042 1.88290 A25 1.91686 -0.00005 0.00000 -0.00034 -0.00034 1.91652 A26 1.93949 0.00000 0.00000 0.00026 0.00026 1.93975 A27 1.91495 0.00008 0.00000 0.00015 0.00015 1.91510 A28 1.84976 0.00001 0.00000 -0.00002 -0.00002 1.84975 A29 1.90742 -0.00004 0.00000 -0.00026 -0.00025 1.90717 A30 1.93422 -0.00001 0.00000 0.00018 0.00018 1.93439 A31 1.93251 -0.00004 0.00000 -0.00004 -0.00004 1.93247 A32 1.91583 -0.00004 0.00000 -0.00004 -0.00003 1.91580 A33 1.90328 0.00013 0.00000 0.00018 0.00016 1.90345 A34 1.84849 0.00002 0.00000 -0.00003 -0.00003 1.84846 A35 1.93516 -0.00006 0.00000 -0.00021 -0.00021 1.93495 A36 1.92825 -0.00002 0.00000 0.00014 0.00014 1.92839 A37 1.92146 0.00000 0.00000 -0.00006 -0.00006 1.92140 A38 1.90999 -0.00003 0.00000 -0.00008 -0.00008 1.90991 A39 1.94220 0.00005 0.00000 0.00028 0.00029 1.94249 A40 1.86820 0.00001 0.00000 -0.00004 -0.00004 1.86817 A41 1.90177 -0.00001 0.00000 -0.00013 -0.00013 1.90164 A42 1.91875 -0.00002 0.00000 0.00001 0.00000 1.91875 A43 1.91184 0.00002 0.00000 0.00033 0.00033 1.91217 A44 1.90439 0.00000 0.00000 -0.00015 -0.00015 1.90424 A45 1.95295 -0.00003 0.00000 -0.00039 -0.00039 1.95256 A46 1.87208 -0.00001 0.00000 0.00006 0.00006 1.87214 A47 1.91270 0.00000 0.00000 0.00017 0.00017 1.91287 A48 1.90809 0.00002 0.00000 0.00000 0.00000 1.90809 A49 1.92107 0.00000 0.00000 -0.00038 -0.00039 1.92069 A50 1.88366 0.00003 0.00000 0.00055 0.00055 1.88422 A51 2.02673 -0.00005 0.00000 -0.00037 -0.00036 2.02637 A52 1.86702 -0.00001 0.00000 0.00008 0.00008 1.86709 A53 1.88717 0.00001 0.00000 -0.00034 -0.00034 1.88683 A54 1.87146 0.00003 0.00000 0.00052 0.00052 1.87198 A55 1.81653 0.00008 0.00000 0.00012 0.00012 1.81665 A56 1.91377 0.00009 0.00000 0.00026 0.00026 1.91403 A57 1.80574 -0.00026 0.00000 -0.00109 -0.00108 1.80466 A58 1.87903 -0.00004 0.00000 0.00022 0.00022 1.87925 A59 2.12336 0.00008 0.00000 0.00044 0.00044 2.12379 A60 1.91512 0.00005 0.00000 0.00001 0.00001 1.91513 A61 2.09822 -0.00021 0.00000 -0.00227 -0.00219 2.09603 A62 2.09958 -0.00034 0.00000 -0.00226 -0.00219 2.09739 A63 1.44967 0.00025 0.00000 0.00182 0.00171 1.45138 A64 2.09749 -0.00021 0.00000 0.00572 0.00548 2.10297 A65 2.09397 0.00007 0.00000 -0.00186 -0.00198 2.09199 A66 2.08444 0.00025 0.00000 -0.00014 -0.00025 2.08419 A67 2.10501 0.00005 0.00000 -0.00319 -0.00335 2.10166 A68 2.08932 0.00038 0.00000 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3.03072 D64 3.03351 0.00000 0.00000 0.00021 0.00021 3.03373 D65 -1.20511 0.00000 0.00000 0.00038 0.00038 -1.20472 D66 0.90875 0.00001 0.00000 0.00003 0.00003 0.90877 D67 0.99119 0.00000 0.00000 0.00033 0.00033 0.99152 D68 3.03576 0.00001 0.00000 0.00050 0.00050 3.03626 D69 -1.13358 0.00001 0.00000 0.00014 0.00015 -1.13343 D70 0.50465 0.00000 0.00000 0.00152 0.00152 0.50617 D71 2.53642 0.00001 0.00000 0.00171 0.00171 2.53814 D72 -1.64622 0.00004 0.00000 0.00257 0.00257 -1.64365 D73 -1.61962 0.00000 0.00000 0.00124 0.00124 -1.61838 D74 0.41215 0.00000 0.00000 0.00144 0.00144 0.41359 D75 2.51269 0.00003 0.00000 0.00229 0.00229 2.51499 D76 2.61636 -0.00001 0.00000 0.00107 0.00107 2.61743 D77 -1.63506 0.00000 0.00000 0.00127 0.00127 -1.63379 D78 0.46549 0.00002 0.00000 0.00212 0.00212 0.46761 D79 3.12670 -0.00005 0.00000 -0.00415 -0.00415 3.12255 D80 -1.15039 -0.00001 0.00000 -0.00373 -0.00373 -1.15412 D81 0.89169 -0.00005 0.00000 -0.00417 -0.00416 0.88752 D82 0.95825 -0.00001 0.00000 -0.00310 -0.00310 0.95516 D83 2.96434 0.00003 0.00000 -0.00267 -0.00267 2.96167 D84 -1.27676 -0.00002 0.00000 -0.00311 -0.00311 -1.27987 D85 -1.04939 -0.00002 0.00000 -0.00328 -0.00328 -1.05267 D86 0.95670 0.00002 0.00000 -0.00286 -0.00286 0.95384 D87 2.99878 -0.00002 0.00000 -0.00329 -0.00329 2.99549 D88 1.59531 0.00000 0.00000 -0.00534 -0.00532 1.58999 D89 -2.93775 -0.00005 0.00000 -0.00604 -0.00606 -2.94381 D90 -0.43273 0.00005 0.00000 -0.00487 -0.00486 -0.43758 D91 1.31740 0.00001 0.00000 -0.00557 -0.00559 1.31181 D92 -2.64674 -0.00002 0.00000 -0.00561 -0.00559 -2.65233 D93 -0.89661 -0.00006 0.00000 -0.00631 -0.00632 -0.90294 D94 -2.90065 -0.00087 0.00000 -0.02448 -0.02452 -2.92516 D95 0.11075 0.00011 0.00000 0.00863 0.00864 0.11939 D96 1.26813 -0.00058 0.00000 -0.02245 -0.02252 1.24561 D97 -2.00366 0.00040 0.00000 0.01066 0.01063 -1.99303 D98 2.92750 -0.00026 0.00000 -0.01533 -0.01530 2.91220 D99 -0.11648 0.00008 0.00000 -0.00406 -0.00406 -0.12054 D100 -1.24259 -0.00043 0.00000 -0.01736 -0.01729 -1.25989 D101 1.99662 -0.00009 0.00000 -0.00610 -0.00606 1.99056 D102 -0.75345 0.00092 0.00000 0.03462 0.03466 -0.71879 D103 2.45843 0.00075 0.00000 0.02771 0.02777 2.48620 D104 2.51763 -0.00005 0.00000 0.00182 0.00179 2.51942 D105 -0.55368 -0.00021 0.00000 -0.00509 -0.00511 -0.55879 D106 0.70540 0.00078 0.00000 0.03704 0.03700 0.74239 D107 -2.49842 0.00057 0.00000 0.02708 0.02706 -2.47136 D108 -2.53356 0.00049 0.00000 0.02594 0.02594 -2.50762 D109 0.54581 0.00028 0.00000 0.01598 0.01600 0.56181 D110 3.09462 -0.00023 0.00000 -0.01736 -0.01734 3.07727 D111 -0.11916 -0.00009 0.00000 -0.00929 -0.00925 -0.12841 D112 -0.11961 -0.00006 0.00000 -0.01017 -0.01017 -0.12977 D113 2.94980 0.00009 0.00000 -0.00210 -0.00207 2.94773 D114 -3.07504 -0.00012 0.00000 -0.01124 -0.01122 -3.08625 D115 0.13872 -0.00027 0.00000 -0.01933 -0.01932 0.11940 D116 0.13072 0.00011 0.00000 -0.00090 -0.00089 0.12983 D117 -2.93871 -0.00004 0.00000 -0.00899 -0.00900 -2.94770 Item Value Threshold Converged? Maximum Force 0.002334 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.054100 0.001800 NO RMS Displacement 0.008050 0.001200 NO Predicted change in Energy=-1.083930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 18:20:43 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556759 4.525272 1.316498 2 1 0 2.223709 3.659753 1.951591 3 1 0 1.645028 4.965765 0.826921 4 6 0 3.440812 3.942541 0.243060 5 1 0 3.730837 4.757966 -0.471308 6 1 0 2.869143 3.167873 -0.334089 7 6 0 4.641359 3.292968 0.858702 8 1 0 4.375262 2.901247 1.876253 9 1 0 4.942315 2.414514 0.229590 10 6 0 5.791953 4.223269 0.994100 11 1 0 5.473164 5.142376 1.558515 12 1 0 6.089362 4.567420 -0.031374 13 6 0 6.998263 3.593761 1.638415 14 1 0 7.507949 2.913132 0.907203 15 1 0 6.702450 2.948205 2.506862 16 6 0 7.953276 4.658687 2.069062 17 1 0 8.969058 4.225440 2.264279 18 1 0 8.090365 5.402939 1.240809 19 6 0 7.413919 5.333496 3.298623 20 1 0 6.289457 5.333655 3.277371 21 1 0 7.725389 4.755802 4.208359 22 6 0 7.896069 6.738912 3.399842 23 1 0 9.009439 6.745083 3.535345 24 1 0 7.674570 7.273425 2.438105 25 6 0 7.245982 7.472945 4.537603 26 1 0 6.973029 6.752950 5.353996 27 1 0 8.000778 8.184294 4.966800 28 6 0 6.004196 8.287063 4.188759 29 1 0 5.678749 8.724982 5.172317 30 1 0 6.288061 9.139164 3.513116 31 6 0 5.156715 7.320879 3.447331 32 6 0 4.185262 6.505434 4.160369 33 6 0 3.981224 7.782525 2.727190 34 6 0 3.539328 5.368245 3.497826 35 1 0 4.003578 6.680559 5.207441 36 6 0 3.306860 6.904441 1.767667 37 1 0 3.662052 8.806830 2.822651 38 6 0 3.151729 5.579389 2.173778 39 1 0 3.334641 4.463668 4.039144 40 1 0 2.906978 7.296488 0.851318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124006 0.000000 3 H 1.124711 1.818083 0.000000 4 C 1.507777 2.116692 2.147725 0.000000 5 H 2.151478 3.057442 2.465599 1.122210 0.000000 6 H 2.159757 2.425461 2.465526 1.122505 1.813765 7 C 2.464489 2.678427 3.431802 1.497423 2.178118 8 H 2.501547 2.282584 3.580156 2.150537 3.061656 9 H 3.365642 3.450613 4.211626 2.142326 2.729598 10 C 3.265214 3.737206 4.216188 2.484096 2.584864 11 H 2.990786 3.593277 3.901416 2.701940 2.702527 12 H 3.781246 4.438388 4.543947 2.735070 2.406760 13 C 4.549539 4.785269 5.585521 3.837203 4.059850 14 H 5.223102 5.437957 6.212374 4.247632 4.423831 15 H 4.592478 4.568779 5.698269 4.092894 4.579871 16 C 5.450371 5.817182 6.436707 4.920313 4.928725 17 H 6.488896 6.776246 7.500367 5.892950 5.933463 18 H 5.603287 6.161296 6.473392 4.974597 4.727877 19 C 5.307923 5.617311 6.286862 5.201615 5.301765 20 H 4.293196 4.592379 5.264102 4.388282 4.574992 21 H 5.927119 6.046719 6.960531 5.894284 6.152701 22 C 6.144001 6.614705 6.988525 6.134678 6.021554 23 H 7.175508 7.620608 8.045874 7.050035 6.918493 24 H 5.916278 6.557989 6.654066 5.817020 5.508653 25 C 6.407269 6.815506 7.171178 6.736926 6.694516 26 H 6.384934 6.610618 7.216373 6.818843 6.958875 27 H 7.506696 7.933315 8.239726 7.816616 7.716550 28 C 5.855406 6.380361 6.429255 6.404245 6.272074 29 H 6.500132 6.925815 7.020333 7.223411 7.168130 30 H 6.327380 6.998662 6.796371 6.767938 6.450576 31 C 4.372143 4.923780 4.974440 4.962342 4.894628 32 C 3.828925 4.101743 4.464890 4.740035 4.971175 33 C 3.824768 4.548370 4.123466 4.605260 4.409200 34 C 2.536580 2.653420 3.299105 3.554692 4.020341 35 H 4.677391 4.784743 5.262341 5.697238 6.001579 36 C 2.535084 3.425646 2.721241 3.333950 3.130515 37 H 4.671392 5.414793 4.775469 5.510403 5.219980 38 C 1.483266 2.143733 2.112038 2.547648 2.829591 39 H 2.832260 2.497664 3.664051 3.833157 4.537374 40 H 2.831728 3.860480 2.650544 3.450206 2.978620 6 7 8 9 10 6 H 0.000000 7 C 2.139895 0.000000 8 H 2.687954 1.122347 0.000000 9 H 2.276692 1.121623 1.808303 0.000000 10 C 3.379463 1.485820 2.129072 2.139616 0.000000 11 H 3.776445 2.145215 2.515751 3.080434 1.124699 12 H 3.524228 2.124424 3.058319 2.453330 1.121824 13 C 4.595845 2.500685 2.723284 2.757234 1.505525 14 H 4.808765 2.892052 3.279165 2.700048 2.160707 15 H 4.776348 2.661463 2.411571 2.927264 2.177898 16 C 5.817737 3.781395 3.990984 4.181610 2.452845 17 H 6.714084 4.644796 4.796563 4.861489 3.421601 18 H 5.893810 4.061235 4.523743 4.456846 2.595224 19 C 6.208181 4.219485 4.143960 4.903902 3.028894 20 H 5.425108 3.567995 3.397629 4.430028 2.587236 21 H 6.836554 4.782397 4.483463 5.390523 3.788564 22 C 7.208644 5.378202 5.426331 6.121730 4.067352 23 H 8.091489 6.177511 6.245259 6.798776 4.813490 24 H 6.901649 5.247755 5.506093 5.995981 3.864305 25 C 7.837330 6.147405 6.018657 7.032325 5.023047 26 H 7.877117 6.133174 5.803335 7.014654 5.177153 27 H 8.921748 7.217149 7.113820 8.067573 6.029177 28 C 7.516038 6.155290 6.083430 7.161665 5.173520 29 H 8.312391 7.013574 6.817551 8.049528 6.142941 30 H 7.883293 6.628390 6.726792 7.603519 5.545953 31 C 6.064617 4.815668 4.755218 5.871307 4.002131 32 C 5.750794 4.629143 4.271235 5.723616 4.220780 33 C 5.648289 4.907459 4.970537 5.998104 4.353234 34 C 4.469268 3.533585 3.068283 4.623231 3.557236 35 H 6.658413 5.549241 5.051550 6.622641 5.195074 36 C 4.309399 3.955989 4.144737 5.019945 3.736680 37 H 6.510879 5.934544 6.023309 7.016035 5.374859 38 C 3.490653 3.029215 2.959391 4.123409 3.193976 39 H 4.584859 3.632253 2.863939 4.614797 3.920263 40 H 4.295589 4.363062 4.745998 5.325675 4.217600 11 12 13 14 15 11 H 0.000000 12 H 1.799450 0.000000 13 C 2.174976 2.135956 0.000000 14 H 3.087731 2.372759 1.121475 0.000000 15 H 2.687916 3.072519 1.121805 1.791359 0.000000 16 C 2.577900 2.809686 1.493845 2.143640 2.163789 17 H 3.682411 3.698597 2.162119 2.387184 2.612985 18 H 2.649259 2.514071 2.150327 2.578690 3.091103 19 C 2.613625 3.664724 2.440438 3.403806 2.612027 20 H 1.912430 3.402197 2.493154 3.600188 2.540594 21 H 3.499090 4.548340 2.912673 3.786864 2.684940 22 C 3.436551 4.444413 3.714923 4.582628 4.073278 23 H 4.356808 5.098092 4.192136 4.883180 4.560292 24 H 3.187671 3.991701 3.825811 4.624239 4.433653 25 C 4.177249 5.536731 4.849199 5.834409 4.989249 26 H 4.387394 5.878742 4.877156 5.899517 4.759776 27 H 5.220968 6.458872 5.758140 6.671458 5.929045 28 C 4.133913 5.626057 5.433186 6.473717 5.640899 29 H 5.092828 6.673254 6.368596 7.437390 6.443893 30 H 4.523145 5.788241 5.896643 6.858746 6.285876 31 C 2.900628 4.533514 4.533750 5.604354 4.732236 32 C 3.207220 4.995217 4.769808 5.876050 4.660922 33 C 3.249935 4.731894 5.275766 6.281810 5.551960 34 C 2.748030 4.427104 4.309343 5.337495 4.104137 35 H 4.223784 6.021713 5.588775 6.705682 5.339242 36 C 2.800267 4.054693 4.960219 5.858336 5.265762 37 H 4.278597 5.657728 6.301493 7.293527 6.608118 38 C 2.441022 3.810048 4.361784 5.262109 4.431895 39 H 3.344764 4.916133 4.465687 5.443318 3.998331 40 H 3.424272 4.284219 5.573897 6.354988 6.004499 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121922 1.790558 0.000000 19 C 1.502695 2.171662 2.167257 0.000000 20 H 2.164229 3.071606 2.719496 1.124663 0.000000 21 H 2.153590 2.368004 3.059141 1.121767 1.806254 22 C 2.470138 2.959451 2.546369 1.489264 2.137978 23 H 2.760166 2.822383 2.812640 2.143432 3.075221 24 H 2.655321 3.316042 2.259452 2.138167 2.526978 25 C 3.809725 4.322417 3.983310 2.478006 2.660768 26 H 4.017164 4.463047 4.470937 2.536492 2.606538 27 H 4.563885 4.890165 4.650481 3.354738 3.729468 28 C 4.632185 5.384312 4.621762 3.391639 3.103969 29 H 5.598072 6.287185 5.684067 4.245435 3.932541 30 H 4.993287 5.735158 4.729806 3.974503 3.812805 31 C 4.099713 5.051269 4.141683 3.011109 2.293698 32 C 4.688492 5.628342 4.998915 3.541224 2.565226 33 C 5.095949 6.143748 4.975621 4.255311 3.409927 34 C 4.693375 5.684154 5.080086 3.879864 2.759167 35 H 5.434841 6.272624 5.836807 4.133834 3.280939 36 C 5.169471 6.283643 5.041231 4.656139 3.693570 37 H 6.015778 7.033152 5.805054 5.134890 4.378695 38 C 4.890144 5.973499 5.029085 4.414975 3.335212 39 H 5.025041 5.912153 5.597305 4.236210 3.173028 40 H 5.822888 6.940938 5.532155 5.491372 4.602132 21 22 23 24 25 21 H 0.000000 22 C 2.148384 0.000000 23 H 2.461497 1.121602 0.000000 24 H 3.078117 1.122365 1.806919 0.000000 25 C 2.778686 1.501972 2.155014 2.152066 0.000000 26 H 2.422215 2.161230 2.730296 3.043924 1.122226 27 H 3.522162 2.134351 2.266669 2.707470 1.122473 28 C 3.928446 2.568725 3.440369 2.623433 1.525291 29 H 4.568625 3.464484 4.206325 3.683236 2.103967 30 H 4.665098 2.891321 3.624641 2.561062 2.177952 31 C 3.709026 2.800893 3.896508 2.713003 2.361537 32 C 3.949178 3.795128 4.870397 3.966267 3.232087 33 C 5.037230 4.107019 5.197340 3.739460 3.745942 34 C 4.289877 4.568317 5.640852 4.674714 4.387503 35 H 4.307520 4.292121 5.278135 4.636474 3.404370 36 C 5.486076 4.873627 5.972394 4.434245 4.848961 37 H 5.902687 4.747245 5.775230 4.312715 4.191046 38 C 5.073084 5.035523 6.125804 4.836913 5.092753 39 H 4.403708 5.137321 6.136937 5.412305 4.960120 40 H 6.398586 5.630000 6.689401 5.024775 5.696209 26 27 28 29 30 26 H 0.000000 27 H 1.804144 0.000000 28 C 2.156366 2.145285 0.000000 29 H 2.365814 2.392989 1.124755 0.000000 30 H 3.090637 2.440978 1.123899 1.815421 0.000000 31 C 2.693866 3.338109 1.483729 2.284645 2.142529 32 C 3.042639 4.245829 2.546277 2.860233 3.431797 33 C 4.112303 4.618884 2.546205 3.122253 2.789202 34 C 4.141628 5.476546 3.882327 4.318417 4.666433 35 H 2.973946 4.277468 2.760622 2.643311 3.759565 36 C 5.130839 5.822830 3.879298 4.531211 4.114382 37 H 4.646364 4.879495 2.760806 3.097531 2.735527 38 C 5.108167 6.172502 4.419074 5.027109 4.929747 39 H 4.495277 6.039572 4.665539 4.993768 5.555147 40 H 6.091167 6.608494 4.659669 5.328634 4.681063 31 32 33 34 35 31 C 0.000000 32 C 1.455023 0.000000 33 C 1.453788 1.930439 0.000000 34 C 2.535995 1.466081 2.572529 0.000000 35 H 2.199482 1.077051 2.714125 2.204650 0.000000 36 C 2.533112 2.579888 1.465088 2.325380 3.516758 37 H 2.198247 2.712869 1.077118 3.506393 3.213237 38 C 2.945283 2.423282 2.418292 1.395679 3.337864 39 H 3.440036 2.215189 3.626859 1.073862 2.593646 40 H 3.435287 3.634501 2.215656 3.334966 4.534061 36 37 38 39 40 36 C 0.000000 37 H 2.204140 0.000000 38 C 1.394545 3.331343 0.000000 39 H 3.334330 4.522180 2.181256 0.000000 40 H 1.073919 2.595655 2.181109 4.286024 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6829885 0.4857373 0.3193133 Leave Link 202 at Thu May 7 18:20:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 18:20:45 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= 554.791848986 ECS= 6.564530864 EG= 0.729431097 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.085810947 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.5256624552 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 Thu May 7 18:20:46 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 18:20:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:20:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:20:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.133172950686912 DIIS: error= 1.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.133172950686912 IErMin= 1 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-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=2.57D-04 MaxDP=4.25D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.132689588828043 Delta-E= -0.000483361859 Rises=F Damp=F DIIS: error= 7.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.132689588828043 IErMin= 2 ErrMin= 7.91D-04 ErrMax= 7.91D-04 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.91D-03 Coeff-Com: -0.555D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.550D+00 0.155D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=3.39D-03 DE=-4.83D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.132548112083441 Delta-E= -0.000141476745 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.132548112083441 IErMin= 3 ErrMin= 1.80D-04 ErrMax= 1.80D-04 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.18D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.250D+00-0.869D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.250D+00-0.868D+00 0.162D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.14D-05 MaxDP=1.27D-03 DE=-1.41D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.132529499741622 Delta-E= -0.000018612342 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.132529499741622 IErMin= 4 ErrMin= 6.05D-05 ErrMax= 6.05D-05 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D+00 0.504D+00-0.108D+01 0.171D+01 Coeff: -0.141D+00 0.504D+00-0.108D+01 0.171D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.72D-05 MaxDP=8.21D-04 DE=-1.86D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.132522817372774 Delta-E= -0.000006682369 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.132522817372774 IErMin= 5 ErrMin= 4.59D-05 ErrMax= 4.59D-05 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 3.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.648D-02 0.837D-01-0.944D+00 0.187D+01 Coeff: 0.243D-03-0.648D-02 0.837D-01-0.944D+00 0.187D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=9.46D-04 DE=-6.68D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.132517178623857 Delta-E= -0.000005638749 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.132517178623857 IErMin= 6 ErrMin= 3.62D-05 ErrMax= 3.62D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-02 0.275D-01-0.188D-01-0.404D-01-0.816D+00 0.186D+01 Coeff: -0.839D-02 0.275D-01-0.188D-01-0.404D-01-0.816D+00 0.186D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.82D-05 MaxDP=1.03D-03 DE=-5.64D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.132513069884340 Delta-E= -0.000004108740 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.132513069884340 IErMin= 7 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.404D-01-0.637D-01 0.484D-01-0.176D+00-0.215D+00 Coeff-Com: 0.138D+01 Coeff: -0.117D-01 0.404D-01-0.637D-01 0.484D-01-0.176D+00-0.215D+00 Coeff: 0.138D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=6.66D-04 DE=-4.11D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.132511369140275 Delta-E= -0.000001700744 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.132511369140275 IErMin= 8 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 7.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-02 0.290D-01-0.563D-01 0.420D-01 0.232D-01-0.366D+00 Coeff-Com: -0.454D-01 0.138D+01 Coeff: -0.779D-02 0.290D-01-0.563D-01 0.420D-01 0.232D-01-0.366D+00 Coeff: -0.454D-01 0.138D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.12D-05 MaxDP=6.18D-04 DE=-1.70D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.132510562683592 Delta-E= -0.000000806457 Rises=F Damp=F DIIS: error= 8.29D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.132510562683592 IErMin= 9 ErrMin= 8.29D-06 ErrMax= 8.29D-06 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.384D-01-0.748D-01 0.641D-01 0.102D+00-0.918D-01 Coeff-Com: -0.429D+00 0.326D+00 0.108D+01 Coeff: -0.109D-01 0.384D-01-0.748D-01 0.641D-01 0.102D+00-0.918D-01 Coeff: -0.429D+00 0.326D+00 0.108D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.99D-04 DE=-8.06D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.132510397867122 Delta-E= -0.000000164816 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.132510397867122 IErMin=10 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.425D-02 0.814D-02-0.143D-01 0.298D-02-0.129D-02 Coeff-Com: 0.572D-01-0.240D+00-0.102D+00 0.129D+01 Coeff: 0.118D-02-0.425D-02 0.814D-02-0.143D-01 0.298D-02-0.129D-02 Coeff: 0.572D-01-0.240D+00-0.102D+00 0.129D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.59D-04 DE=-1.65D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.132510362754942 Delta-E= -0.000000035112 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.132510362754942 IErMin=11 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 9.76D-10 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-03 0.278D-02-0.578D-02 0.162D-02 0.214D-01-0.130D-01 Coeff-Com: 0.407D-02-0.744D-01-0.120D+00 0.391D+00 0.793D+00 Coeff: -0.792D-03 0.278D-02-0.578D-02 0.162D-02 0.214D-01-0.130D-01 Coeff: 0.407D-02-0.744D-01-0.120D+00 0.391D+00 0.793D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.42D-05 DE=-3.51D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.132510359199273 Delta-E= -0.000000003556 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.132510359199273 IErMin=12 ErrMin= 4.98D-07 ErrMax= 4.98D-07 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 9.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04-0.248D-04 0.464D-03-0.238D-02-0.309D-02 0.634D-02 Coeff-Com: -0.138D-02 0.232D-01 0.196D-01-0.144D+00-0.167D+00 0.127D+01 Coeff: -0.108D-04-0.248D-04 0.464D-03-0.238D-02-0.309D-02 0.634D-02 Coeff: -0.138D-02 0.232D-01 0.196D-01-0.144D+00-0.167D+00 0.127D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=3.96D-06 DE=-3.56D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.132510358901527 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.132510358901527 IErMin=13 ErrMin= 2.46D-07 ErrMax= 2.46D-07 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 5.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-04 0.192D-03-0.523D-03 0.107D-02 0.186D-02-0.244D-02 Coeff-Com: -0.455D-04-0.832D-02-0.975D-02 0.577D-01 0.776D-01-0.710D+00 Coeff-Com: 0.159D+01 Coeff: -0.486D-04 0.192D-03-0.523D-03 0.107D-02 0.186D-02-0.244D-02 Coeff: -0.455D-04-0.832D-02-0.975D-02 0.577D-01 0.776D-01-0.710D+00 Coeff: 0.159D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.87D-06 DE=-2.98D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.132510358854347 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 9.74D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.132510358854347 IErMin=14 ErrMin= 9.74D-08 ErrMax= 9.74D-08 EMaxC= 1.00D-01 BMatC= 5.64D-13 BMatP= 5.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-05-0.301D-04 0.122D-03-0.264D-03-0.530D-03 0.682D-03 Coeff-Com: 0.310D-04 0.209D-02 0.239D-02-0.150D-01-0.200D-01 0.205D+00 Coeff-Com: -0.685D+00 0.151D+01 Coeff: 0.514D-05-0.301D-04 0.122D-03-0.264D-03-0.530D-03 0.682D-03 Coeff: 0.310D-04 0.209D-02 0.239D-02-0.150D-01-0.200D-01 0.205D+00 Coeff: -0.685D+00 0.151D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=7.51D-07 DE=-4.72D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.132510358849117 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.132510358849117 IErMin=15 ErrMin= 2.92D-08 ErrMax= 2.92D-08 EMaxC= 1.00D-01 BMatC= 6.78D-14 BMatP= 5.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D-07-0.805D-06-0.201D-05 0.402D-04-0.657D-04-0.194D-04 Coeff-Com: -0.160D-04 0.677D-04 0.129D-03-0.218D-03-0.638D-03 0.103D-02 Coeff-Com: 0.477D-01-0.460D+00 0.141D+01 Coeff: 0.915D-07-0.805D-06-0.201D-05 0.402D-04-0.657D-04-0.194D-04 Coeff: -0.160D-04 0.677D-04 0.129D-03-0.218D-03-0.638D-03 0.103D-02 Coeff: 0.477D-01-0.460D+00 0.141D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=3.51D-07 DE=-5.23D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.132510358847071 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.82D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.132510358847071 IErMin=16 ErrMin= 7.82D-09 ErrMax= 7.82D-09 EMaxC= 1.00D-01 BMatC= 6.33D-15 BMatP= 6.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.22D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.816D-07-0.762D-06-0.809D-06 0.266D-04-0.981D-05-0.798D-05 Coeff-Com: -0.692D-04-0.203D-04 0.185D-03 0.390D-03-0.333D-02 0.588D-02 Coeff-Com: 0.663D-01-0.472D+00 0.140D+01 Coeff: 0.816D-07-0.762D-06-0.809D-06 0.266D-04-0.981D-05-0.798D-05 Coeff: -0.692D-04-0.203D-04 0.185D-03 0.390D-03-0.333D-02 0.588D-02 Coeff: 0.663D-01-0.472D+00 0.140D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.87D-09 MaxDP=1.14D-07 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.87D-09 MaxDP=1.14D-07 DE=-2.05D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.132510358847 A.U. after 17 cycles Convg = 0.5866D-08 -V/T = 1.0009 KE=-1.436121044972D+02 PE=-1.095994885997D+03 EE= 5.902138383974D+02 Leave Link 502 at Thu May 7 18:20:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:20:47 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 18:20:47 2009, MaxMem= 157286400 cpu: 0.4 (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 203.8258970487 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 18:20:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.731D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 18:20:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:20:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.907652536783 Leave Link 401 at Thu May 7 18:20:48 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 18:20:54 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000079 CU -0.000076 UV -0.000113 TOTAL -230.569967 ITN= 1 MaxIt= 64 E= -230.5696984694 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5699333545 DE=-2.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5699196894 DE= 1.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5698895597 DE= 3.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5698697147 DE= 1.98D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5698573025 DE= 1.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5698498704 DE= 7.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5698454682 DE= 4.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5698428833 DE= 2.58D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5698413718 DE= 1.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5698404910 DE= 8.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5698399791 DE= 5.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5698396824 DE= 2.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5698395110 DE= 1.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5698394125 DE= 9.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5698393563 DE= 5.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5698393244 DE= 3.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5698393067 DE= 1.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5698392970 DE= 9.70D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5708515322 ( 3) 0.6164746 ( 2)-0.6103865 ( 29)-0.1790058 ( 8)-0.1726039 ( 12)-0.1623084 ( 5) 0.1382949 ( 26) 0.1290430 ( 7) 0.1090334 ( 14)-0.1013304 ( 24) 0.1002269 ( 55) 0.0780869 ( 35)-0.0740102 ( 51)-0.0690069 ( 79) 0.0689877 ( 66) 0.0614063 ( 28)-0.0611820 ( 13) 0.0585918 ( 36) 0.0556246 ( 107) 0.0550943 ( 46)-0.0547793 ( 90) 0.0535344 ( 42)-0.0528634 ( 61) 0.0525136 ( 63)-0.0485325 ( 40)-0.0483852 ( 110)-0.0475105 ( 75)-0.0459832 ( 59) 0.0455316 ( 38)-0.0392485 ( 124)-0.0376981 ( 120) 0.0363855 ( 44)-0.0358424 ( 4) 0.0334292 ( 60) 0.0305139 ( 37) 0.0302278 ( 103) 0.0287443 ( 53)-0.0281426 ( 57)-0.0277551 ( 119) 0.0270220 ( 10) 0.0258209 ( 74) 0.0257010 ( 48) 0.0246972 ( 34) 0.0244849 ( 50) 0.0241912 ( 17)-0.0234255 ( 16) 0.0225793 ( 72) 0.0223660 ( 30) 0.0219802 ( 67)-0.0213534 ( 22)-0.0211499 ( ( 2) EIGENVALUE -230.5698392918 ( 2) 0.6304965 ( 3) 0.5957368 ( 29)-0.1740458 ( 8) 0.1740165 ( 12)-0.1602634 ( 5)-0.1437253 ( 26) 0.1290761 ( 7) 0.1065273 ( 24)-0.1035108 ( 14)-0.0989907 ( 55) 0.0756668 ( 35) 0.0736761 ( 79)-0.0714093 ( 51) 0.0695725 ( 28) 0.0630834 ( 66) 0.0606467 ( 13) 0.0585337 ( 36)-0.0574270 ( 107)-0.0568780 ( 46) 0.0554384 ( 90)-0.0553240 ( 61)-0.0548414 ( 42) 0.0542947 ( 63) 0.0502600 ( 59)-0.0470011 ( 40)-0.0468988 ( 110)-0.0459397 ( 75)-0.0445226 ( 38) 0.0403953 ( 120)-0.0375741 ( 124)-0.0362975 ( 44)-0.0352279 ( 4)-0.0335812 ( 37)-0.0310486 ( 60) 0.0297211 ( 53) 0.0288329 ( 103) 0.0283285 ( 57)-0.0270642 ( 119) 0.0262365 ( 74) 0.0255804 ( 48)-0.0255021 ( 34) 0.0245144 ( 10) 0.0244877 ( 17)-0.0237859 ( 50) 0.0233496 ( 16)-0.0226880 ( 72) 0.0215903 ( 62)-0.0214772 ( 22)-0.0212851 ( 30) 0.0212644 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.178780D+01 2 -0.398699D-04 0.192809D+01 3 -0.914204D-02 -0.849751D-03 0.663133D+00 4 -0.237187D+00 -0.644244D-02 0.102191D+01 0.139281D+01 5 0.318001D+00 -0.467431D-01 0.148253D+00 -0.112912D-01 0.145012D+00 6 0.180696D-02 -0.165365D-04 -0.156162D-03 0.100157D+00 0.231864D-02 6 6 0.831524D-01 Density Matrix for State 1 1 2 3 4 5 1 0.178571D+01 2 0.398491D-04 0.192900D+01 3 0.914203D-02 0.849775D-03 0.637471D+00 4 0.237187D+00 0.644224D-02 -0.102191D+01 0.142160D+01 5 -0.318000D+00 0.467431D-01 -0.148252D+00 0.112912D-01 0.143885D+00 6 -0.180697D-02 0.165172D-04 0.156169D-03 -0.100157D+00 -0.231846D-02 6 6 0.823253D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.178676D+01 2 -0.103729D-07 0.192855D+01 3 -0.203402D-08 0.124126D-07 0.650302D+00 4 -0.285089D-07 -0.970671D-07 -0.447800D-06 0.140721D+01 5 0.243663D-06 0.146628D-07 0.387025D-07 -0.155600D-08 0.144448D+00 6 -0.157213D-08 -0.965694D-08 0.362099D-08 -0.211912D-07 0.901488D-07 6 6 0.827388D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 18:24:12 2009, MaxMem= 157286400 cpu: 196.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:24:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:24:13 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0010122 Derivative Coupling 0.0000290625 0.0001446510 0.0000974102 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002638864 -0.0007313192 -0.0007032458 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0539098610 -0.0110855753 -0.0196793571 -0.0197531694 0.0485823828 -0.0126794322 -0.0090326289 -0.0084634801 0.0551101389 -0.0027075852 -0.0129377804 -0.0087733098 -0.0100525394 0.0083701555 -0.0047060977 -0.0037427007 -0.0130923338 -0.0117719989 -0.0081273420 -0.0049989052 0.0101323981 -0.0086387027 -0.0007912678 -0.0013415114 0.0039620725 -0.0028022693 -0.0023731490 0.0044175587 -0.0021942582 -0.0033118453 Unscaled Gradient Difference -0.0001313460 0.0013159495 -0.0015443563 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007504466 0.0042284021 -0.0044983934 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0136524379 0.0726711587 -0.0802905024 -0.0654279879 -0.1179922444 -0.0099222274 0.0790002904 0.0331104775 0.0999516600 0.0447520104 0.0354530858 0.0987568594 0.0077548712 0.0020808157 -0.0041851974 -0.0327351248 -0.1062286416 -0.0161106288 -0.0079989982 0.0031026011 -0.0019756129 -0.0100497154 0.0684628400 -0.0767367717 -0.0166106306 0.0051052218 0.0032899169 0.0158495153 -0.0013096663 -0.0067347461 Gradient of iOther State 0.0000623901 -0.0003721745 0.0008625908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000262042 -0.0035686968 0.0009962760 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0538552492 -0.0450683395 0.0244646822 0.0161525402 0.1016225350 -0.0049661265 -0.0491612394 -0.0257141872 -0.0038440145 -0.0251364597 -0.0284840847 -0.0575039958 -0.0123096031 0.0060908501 -0.0018469882 0.0143114927 0.0436141642 -0.0018169117 -0.0027367725 -0.0058399192 0.0097565545 -0.0023761220 -0.0359666628 0.0371416030 0.0117775343 -0.0050097876 -0.0037899335 -0.0044128056 -0.0013036971 0.0005462638 Gradient of iVec State. -0.0000689559 0.0009437750 -0.0006817655 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007766508 0.0006597054 -0.0035021175 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0402028114 0.0276028192 -0.0558258202 -0.0492754477 -0.0163697094 -0.0148883539 0.0298390510 0.0073962904 0.0961076455 0.0196155507 0.0069690011 0.0412528636 -0.0045547319 0.0081716658 -0.0060321856 -0.0184236321 -0.0626144773 -0.0179275405 -0.0107357707 -0.0027373180 0.0077809416 -0.0124258374 0.0324961772 -0.0395951687 -0.0048330963 0.0000954342 -0.0005000166 0.0114367097 -0.0026133634 -0.0061884822 The angle between DerCp and UGrDif has cos= 0.021 and it is: 1.550 rad or : 88.80 degrees. The length**2 of DerCp is:0.0106 and GrDif is:0.0847 But the length of DerCp is:0.1031 and GrDif is:0.2910 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1031) and UGrDif(L=0.2910) is 88.80 degs Angle of Force (L=0.1691) and UGrDif(L=0.2910) is 31.47 degs Angle of Force (L=0.1691) and DerCp (L=0.1031) is 57.36 degs Projected Gradient of iVec State. -0.0000295507 0.0001757855 -0.0000092486 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001833632 -0.0007837866 -0.0006980793 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007233511 0.0015243059 0.0003256334 -0.0003356543 -0.0002153753 0.0008255157 -0.0010953291 -0.0015634169 -0.0000062245 0.0000289100 0.0006939009 0.0004260400 0.0002572383 -0.0000140562 0.0000461184 0.0008042760 0.0005927617 0.0000383931 0.0001388508 0.0000244993 0.0000717738 -0.0001095675 -0.0003372850 -0.0008855448 -0.0000952183 -0.0000039247 -0.0000782727 -0.0001039432 -0.0000934086 -0.0000561044 Projected Ivec Gradient: RMS= 0.00031 MAX= 0.00156 Leave Link 1003 at Thu May 7 18:25:18 2009, MaxMem= 157286400 cpu: 64.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.096107646 RMS 0.015440823 Leave Link 716 at Thu May 7 18:25:18 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 Thu May 7 18:25:18 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.455991612 ECS= 2.212495551 EG= 0.230259348 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.898746511 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1831683461 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 Thu May 7 18:25:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 18:25:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:25:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:25:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213950991163728 DIIS: error= 1.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213950991163728 IErMin= 1 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-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=7.23D-04 MaxDP=4.23D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213510351641077 Delta-E= -0.000440639523 Rises=F Damp=F DIIS: error= 7.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213510351641077 IErMin= 2 ErrMin= 7.90D-04 ErrMax= 7.90D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.90D-03 Coeff-Com: -0.557D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.553D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.81D-04 MaxDP=3.36D-03 DE=-4.41D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213377137158574 Delta-E= -0.000133214483 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213377137158574 IErMin= 3 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.264D+00-0.915D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.264D+00-0.913D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.70D-04 MaxDP=1.28D-03 DE=-1.33D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213358698705221 Delta-E= -0.000018438453 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213358698705221 IErMin= 4 ErrMin= 6.19D-05 ErrMax= 6.19D-05 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D+00 0.920D+00-0.180D+01 0.214D+01 Coeff: -0.262D+00 0.920D+00-0.180D+01 0.214D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=9.73D-04 DE=-1.84D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213350911252292 Delta-E= -0.000007787453 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213350911252292 IErMin= 5 ErrMin= 4.54D-05 ErrMax= 4.54D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D+00-0.126D+01 0.253D+01-0.391D+01 0.328D+01 Coeff: 0.354D+00-0.126D+01 0.253D+01-0.391D+01 0.328D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.15D-04 MaxDP=1.63D-03 DE=-7.79D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213342980411113 Delta-E= -0.000007930841 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213342980411113 IErMin= 6 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D+00 0.450D+00-0.928D+00 0.168D+01-0.237D+01 0.229D+01 Coeff: -0.125D+00 0.450D+00-0.928D+00 0.168D+01-0.237D+01 0.229D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=1.41D-03 DE=-7.93D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213339941434725 Delta-E= -0.000003038976 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213339941434725 IErMin= 7 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 5.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-02-0.146D-01 0.337D-01-0.612D-01 0.211D+00-0.601D+00 Coeff-Com: 0.143D+01 Coeff: 0.377D-02-0.146D-01 0.337D-01-0.612D-01 0.211D+00-0.601D+00 Coeff: 0.143D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.98D-05 MaxDP=3.57D-04 DE=-3.04D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213339711133799 Delta-E= -0.000000230301 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213339711133799 IErMin= 8 ErrMin= 3.30D-06 ErrMax= 3.30D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 9.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.818D-02-0.204D-01 0.273D-01-0.482D-01 0.126D+00 Coeff-Com: -0.587D+00 0.150D+01 Coeff: -0.204D-02 0.818D-02-0.204D-01 0.273D-01-0.482D-01 0.126D+00 Coeff: -0.587D+00 0.150D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=9.98D-05 DE=-2.30D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213339688305908 Delta-E= -0.000000022828 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213339688305908 IErMin= 9 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03 0.891D-03 0.105D-02-0.579D-02 0.250D-01-0.577D-01 Coeff-Com: 0.193D+00-0.646D+00 0.149D+01 Coeff: -0.448D-03 0.891D-03 0.105D-02-0.579D-02 0.250D-01-0.577D-01 Coeff: 0.193D+00-0.646D+00 0.149D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=1.71D-05 DE=-2.28D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213339686638321 Delta-E= -0.000000001668 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213339686638321 IErMin=10 ErrMin= 3.66D-07 ErrMax= 3.66D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.159D-02 0.205D-02-0.137D-02-0.642D-02 0.205D-01 Coeff-Com: -0.770D-01 0.262D+00-0.780D+00 0.158D+01 Coeff: 0.523D-03-0.159D-02 0.205D-02-0.137D-02-0.642D-02 0.205D-01 Coeff: -0.770D-01 0.262D+00-0.780D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=5.05D-06 DE=-1.67D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213339686468089 Delta-E= -0.000000000170 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213339686468089 IErMin=11 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-03 0.806D-03-0.114D-02 0.121D-02 0.248D-02-0.941D-02 Coeff-Com: 0.346D-01-0.118D+00 0.363D+00-0.936D+00 0.166D+01 Coeff: -0.261D-03 0.806D-03-0.114D-02 0.121D-02 0.248D-02-0.941D-02 Coeff: 0.346D-01-0.118D+00 0.363D+00-0.936D+00 0.166D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=1.60D-06 DE=-1.70D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213339686450453 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.49D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213339686450453 IErMin=12 ErrMin= 4.49D-08 ErrMax= 4.49D-08 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.331D-03 0.498D-03-0.600D-03-0.987D-03 0.377D-02 Coeff-Com: -0.126D-01 0.426D-01-0.131D+00 0.364D+00-0.880D+00 0.161D+01 Coeff: 0.105D-03-0.331D-03 0.498D-03-0.600D-03-0.987D-03 0.377D-02 Coeff: -0.126D-01 0.426D-01-0.131D+00 0.364D+00-0.880D+00 0.161D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=5.85D-07 DE=-1.76D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213339686448876 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213339686448876 IErMin=13 ErrMin= 1.20D-08 ErrMax= 1.20D-08 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 1.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-06-0.352D-05 0.224D-04-0.336D-04 0.217D-03-0.461D-03 Coeff-Com: 0.122D-02-0.376D-02 0.115D-01-0.376D-01 0.134D+00-0.544D+00 Coeff-Com: 0.144D+01 Coeff: -0.270D-06-0.352D-05 0.224D-04-0.336D-04 0.217D-03-0.461D-03 Coeff: 0.122D-02-0.376D-02 0.115D-01-0.376D-01 0.134D+00-0.544D+00 Coeff: 0.144D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=1.75D-07 DE=-1.58D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.213339686448734 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.06D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.213339686448734 IErMin=14 ErrMin= 3.06D-09 ErrMax= 3.06D-09 EMaxC= 1.00D-01 BMatC= 8.35D-16 BMatP= 1.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-05 0.230D-04-0.395D-04 0.534D-04-0.103D-04-0.101D-03 Coeff-Com: 0.519D-03-0.198D-02 0.628D-02-0.156D-01 0.263D-01 0.456D-01 Coeff-Com: -0.449D+00 0.139D+01 Coeff: -0.693D-05 0.230D-04-0.395D-04 0.534D-04-0.103D-04-0.101D-03 Coeff: 0.519D-03-0.198D-02 0.628D-02-0.156D-01 0.263D-01 0.456D-01 Coeff: -0.449D+00 0.139D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=3.60D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.46D-09 MaxDP=3.60D-08 DE=-1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213339686449 A.U. after 15 cycles Convg = 0.5461D-08 -V/T = 1.0043 KE=-4.945271065567D+01 PE=-1.700336230168D+02 EE= 9.951650501279D+01 Leave Link 502 at Thu May 7 18:25:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:25:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213339686449 ONIOM: gridpoint 2 method: high system: model energy: -230.569839291823 ONIOM: gridpoint 3 method: low system: real energy: 0.132510358847 ONIOM: extrapolated energy = -230.650668619424 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1031) and UGrDif(L=0.2918) is 88.80 degs Angle of Force (L=0.1695) and UGrDif(L=0.2918) is 31.40 degs Angle of Force (L=0.1695) and DerCp (L=0.1031) is 57.42 degs Conical Intersection: SCoef= 0.00693840 EDif= -0.00101224 (' Scaled Projected Gradient of iVec State. ') -0.0000220501 0.0001337739 -0.0000143991 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001364237 -0.0005461978 -0.0005275992 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005645356 0.0018183273 -0.0004230004 -0.0007808279 -0.0010383482 0.0007603221 -0.0005499401 -0.0013337149 0.0006678819 0.0003372850 0.0009407821 0.0011072186 0.0003129686 -0.0000017510 0.0000184660 0.0005800761 -0.0001345622 -0.0000695709 0.0000857925 0.0000470299 0.0000557642 -0.0001850154 0.0001846992 -0.0014183789 -0.0002103857 0.0000318508 -0.0000550824 0.0000039852 -0.0001018891 -0.0001016218 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:25:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022050 -0.000133774 0.000014399 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.000136424 0.000546198 0.000527599 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000564536 -0.001818327 0.000423000 32 6 0.000780828 0.001038348 -0.000760322 33 6 0.000549940 0.001333715 -0.000667882 34 6 -0.000337285 -0.000940782 -0.001107219 35 1 -0.000312969 0.000001751 -0.000018466 36 6 -0.000580076 0.000134562 0.000069571 37 1 -0.000085792 -0.000047030 -0.000055764 38 6 0.000185015 -0.000184699 0.001418379 39 1 0.000210386 -0.000031851 0.000055082 40 1 -0.000003985 0.000101889 0.000101622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818327 RMS 0.000342241 Leave Link 716 at Thu May 7 18:25:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001066734 RMS 0.000153360 Search for a local minimum. Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 Eigenvalues --- 0.00375 0.00652 0.00728 0.00749 0.00817 Eigenvalues --- 0.00862 0.00932 0.01078 0.01154 0.01269 Eigenvalues --- 0.01562 0.01612 0.01727 0.01894 0.02340 Eigenvalues --- 0.02644 0.03229 0.03568 0.03792 0.03859 Eigenvalues --- 0.04004 0.04078 0.04359 0.04536 0.04856 Eigenvalues --- 0.04959 0.05081 0.05143 0.05168 0.05173 Eigenvalues --- 0.05183 0.05345 0.05419 0.05767 0.06488 Eigenvalues --- 0.06845 0.07215 0.07591 0.08005 0.08089 Eigenvalues --- 0.08100 0.08222 0.08324 0.08406 0.08566 Eigenvalues --- 0.08686 0.08972 0.09205 0.09993 0.10580 Eigenvalues --- 0.11337 0.11947 0.11999 0.12153 0.12197 Eigenvalues --- 0.12376 0.12436 0.12740 0.14172 0.15591 Eigenvalues --- 0.15658 0.15958 0.16014 0.16018 0.18238 Eigenvalues --- 0.20371 0.21831 0.21875 0.21896 0.21916 Eigenvalues --- 0.21941 0.23917 0.26656 0.27710 0.29750 Eigenvalues --- 0.30917 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31311 0.31314 0.31325 Eigenvalues --- 0.31327 0.31339 0.31341 0.31366 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31562 0.31751 0.31986 Eigenvalues --- 0.32034 0.32467 0.32711 0.33166 0.33628 Eigenvalues --- 0.34428 0.36302 0.36507 0.36788 0.37034 Eigenvalues --- 0.38861 0.40142 0.53018 0.532261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 60.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268508 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84929 0.00000 0.00000 -0.00002 -0.00002 2.84926 R4 2.80297 0.00006 0.00000 0.00036 0.00036 2.80333 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.82972 0.00001 0.00000 0.00006 0.00006 2.82977 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80779 0.00002 0.00000 0.00006 0.00006 2.80785 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84503 0.00001 0.00000 0.00006 0.00006 2.84509 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R16 2.82296 0.00002 0.00000 0.00007 0.00007 2.82303 R17 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12013 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.83968 0.00000 0.00000 0.00004 0.00004 2.83972 R20 2.12530 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.81430 0.00002 0.00000 0.00005 0.00005 2.81435 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.83832 0.00000 0.00000 0.00003 0.00003 2.83835 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88238 -0.00001 0.00000 -0.00004 -0.00004 2.88234 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.80384 0.00068 0.00000 0.00206 0.00206 2.80590 R32 2.74960 -0.00081 0.00000 -0.00137 -0.00137 2.74823 R33 2.74726 0.00035 0.00000 0.00068 0.00068 2.74794 R34 2.77049 0.00046 0.00000 -0.00005 -0.00005 2.77044 R35 2.03533 0.00003 0.00000 0.00006 0.00006 2.03539 R36 2.76862 0.00015 0.00000 0.00191 0.00192 2.77053 R37 2.03546 -0.00002 0.00000 0.00001 0.00001 2.03547 R38 2.63745 -0.00107 0.00000 -0.00141 -0.00141 2.63604 R39 2.02931 0.00001 0.00000 0.00003 0.00003 2.02933 R40 2.63531 0.00070 0.00000 0.00060 0.00060 2.63591 R41 2.02941 -0.00005 0.00000 -0.00009 -0.00009 2.02932 A1 1.88319 -0.00001 0.00000 0.00006 0.00006 1.88325 A2 1.85291 0.00000 0.00000 -0.00008 -0.00008 1.85283 A3 1.91721 0.00004 0.00000 0.00005 0.00005 1.91726 A4 1.89312 0.00004 0.00000 0.00026 0.00026 1.89337 A5 1.87383 0.00001 0.00000 0.00013 0.00013 1.87396 A6 2.03862 -0.00008 0.00000 -0.00039 -0.00039 2.03823 A7 1.90065 0.00001 0.00000 0.00003 0.00003 1.90068 A8 1.91152 0.00003 0.00000 0.00007 0.00007 1.91159 A9 1.92308 -0.00007 0.00000 -0.00023 -0.00023 1.92285 A10 1.88155 -0.00001 0.00000 0.00003 0.00003 1.88159 A11 1.94950 0.00003 0.00000 0.00009 0.00009 1.94959 A12 1.89687 0.00001 0.00000 0.00001 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0.95450 D83 2.96167 0.00001 0.00000 -0.00046 -0.00046 2.96121 D84 -1.27987 -0.00003 0.00000 -0.00075 -0.00075 -1.28062 D85 -1.05267 -0.00001 0.00000 -0.00078 -0.00079 -1.05345 D86 0.95384 0.00000 0.00000 -0.00059 -0.00059 0.95326 D87 2.99549 -0.00003 0.00000 -0.00089 -0.00089 2.99460 D88 1.58999 0.00001 0.00000 0.00234 0.00234 1.59233 D89 -2.94381 0.00001 0.00000 0.00415 0.00415 -2.93966 D90 -0.43758 0.00000 0.00000 0.00233 0.00233 -0.43525 D91 1.31181 0.00001 0.00000 0.00414 0.00413 1.31594 D92 -2.65233 -0.00001 0.00000 0.00200 0.00201 -2.65032 D93 -0.90294 -0.00001 0.00000 0.00382 0.00381 -0.89912 D94 -2.92516 0.00004 0.00000 0.00366 0.00366 -2.92150 D95 0.11939 -0.00011 0.00000 0.00750 0.00750 0.12689 D96 1.24561 0.00036 0.00000 0.00429 0.00428 1.24989 D97 -1.99303 0.00020 0.00000 0.00813 0.00812 -1.98491 D98 2.91220 0.00050 0.00000 0.00923 0.00924 2.92143 D99 -0.12054 0.00002 0.00000 -0.00363 -0.00364 -0.12418 D100 -1.25989 0.00052 0.00000 0.00984 0.00985 -1.25004 D101 1.99056 0.00003 0.00000 -0.00302 -0.00303 1.98753 D102 -0.71879 -0.00035 0.00000 -0.00976 -0.00976 -0.72854 D103 2.48620 -0.00027 0.00000 -0.00815 -0.00815 2.47805 D104 2.51942 -0.00021 0.00000 -0.01369 -0.01369 2.50573 D105 -0.55879 -0.00014 0.00000 -0.01208 -0.01208 -0.57086 D106 0.74239 -0.00053 0.00000 -0.01343 -0.01343 0.72897 D107 -2.47136 -0.00040 0.00000 -0.00661 -0.00661 -2.47797 D108 -2.50762 -0.00003 0.00000 -0.00049 -0.00049 -2.50811 D109 0.56181 0.00010 0.00000 0.00633 0.00633 0.56814 D110 3.07727 0.00000 0.00000 0.00311 0.00311 3.08038 D111 -0.12841 0.00007 0.00000 0.00488 0.00488 -0.12353 D112 -0.12977 -0.00008 0.00000 0.00139 0.00139 -0.12838 D113 2.94773 -0.00002 0.00000 0.00316 0.00316 2.95089 D114 -3.08625 0.00006 0.00000 0.00574 0.00574 -3.08051 D115 0.11940 0.00000 0.00000 0.00399 0.00399 0.12339 D116 0.12983 -0.00006 0.00000 -0.00122 -0.00122 0.12861 D117 -2.94770 -0.00012 0.00000 -0.00297 -0.00297 -2.95068 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.017742 0.001800 NO RMS Displacement 0.002685 0.001200 NO Predicted change in Energy=-2.138428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 18:25:27 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556060 4.524118 1.317778 2 1 0 2.224525 3.658257 1.953197 3 1 0 1.643397 4.963907 0.829304 4 6 0 3.439635 3.942189 0.243528 5 1 0 3.728760 4.757972 -0.470797 6 1 0 2.868045 3.167335 -0.333450 7 6 0 4.640867 3.293108 0.858425 8 1 0 4.375288 2.900747 1.875865 9 1 0 4.942133 2.415106 0.228831 10 6 0 5.791048 4.223931 0.994109 11 1 0 5.471920 5.142629 1.558997 12 1 0 6.088195 4.568683 -0.031240 13 6 0 6.997675 3.594572 1.638045 14 1 0 7.507397 2.914357 0.906474 15 1 0 6.702132 2.948550 2.506238 16 6 0 7.952694 4.659393 2.069069 17 1 0 8.968508 4.226016 2.263836 18 1 0 8.089642 5.404072 1.241177 19 6 0 7.413757 5.333606 3.299166 20 1 0 6.289293 5.334268 3.277995 21 1 0 7.725033 4.755162 4.208492 22 6 0 7.896590 6.738746 3.401347 23 1 0 9.009933 6.744357 3.537100 24 1 0 7.675539 7.273871 2.439848 25 6 0 7.246469 7.472527 4.539273 26 1 0 6.973092 6.752264 5.355286 27 1 0 8.001227 8.183613 4.968974 28 6 0 6.004883 8.286766 4.190098 29 1 0 5.678344 8.723905 5.173640 30 1 0 6.289222 9.139356 3.515271 31 6 0 5.158144 7.319899 3.446536 32 6 0 4.185063 6.506108 4.157762 33 6 0 3.986224 7.784525 2.721786 34 6 0 3.543379 5.365986 3.496194 35 1 0 3.995218 6.685920 5.202623 36 6 0 3.304273 6.904301 1.768055 37 1 0 3.666827 8.808756 2.817360 38 6 0 3.151510 5.578725 2.174449 39 1 0 3.344030 4.460119 4.037378 40 1 0 2.903098 7.295633 0.852021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124006 0.000000 3 H 1.124711 1.818122 0.000000 4 C 1.507766 2.116620 2.147909 0.000000 5 H 2.151491 3.057425 2.466051 1.122210 0.000000 6 H 2.159803 2.425671 2.465650 1.122505 1.813787 7 C 2.464308 2.677792 3.431799 1.497452 2.178210 8 H 2.501277 2.281575 3.579825 2.150482 3.061716 9 H 3.365573 3.450255 4.211724 2.142359 2.729611 10 C 3.264969 3.736298 4.216365 2.484329 2.585378 11 H 2.990482 3.592259 3.901536 2.702165 2.703078 12 H 3.781245 4.437884 4.544553 2.735482 2.407483 13 C 4.549129 4.783967 5.585467 3.837339 4.060360 14 H 5.222667 5.436705 6.212336 4.247662 4.424240 15 H 4.591815 4.567111 5.697769 4.092806 4.580140 16 C 5.450358 5.816152 6.437156 4.920842 4.929732 17 H 6.488712 6.774965 7.500641 5.893271 5.934320 18 H 5.603635 6.160718 6.474370 4.975437 4.729228 19 C 5.308333 5.616632 6.287603 5.202558 5.303130 20 H 4.293697 4.591998 5.264752 4.389354 4.576231 21 H 5.926879 6.045258 6.960516 5.894616 6.153532 22 C 6.145495 6.615049 6.990557 6.136530 6.023934 23 H 7.176861 7.620664 8.047858 7.051807 6.920965 24 H 5.918551 6.559195 6.657065 5.819519 5.511684 25 C 6.408673 6.815891 7.172968 6.738598 6.696558 26 H 6.385631 6.610293 7.217229 6.819964 6.960326 27 H 7.508195 7.933728 8.241686 7.818417 7.718815 28 C 5.856802 6.381060 6.431088 6.405565 6.273521 29 H 6.500349 6.925381 7.020800 7.223754 7.168624 30 H 6.329763 7.000306 6.799447 6.770155 6.453001 31 C 4.372510 4.923799 4.975344 4.962002 4.894089 32 C 3.827198 4.100496 4.462856 4.738204 4.968677 33 C 3.827122 4.551966 4.126283 4.604787 4.406688 34 C 2.535555 2.652650 3.299076 3.552154 4.017594 35 H 4.672963 4.781303 5.255693 5.694677 5.997972 36 C 2.535319 3.425921 2.721193 3.334158 3.130395 37 H 4.673400 5.417993 4.778022 5.509963 5.217725 38 C 1.483456 2.143933 2.112302 2.547493 2.829166 39 H 2.832175 2.498015 3.665746 3.830233 4.534355 40 H 2.831724 3.860512 2.650342 3.450177 2.978471 6 7 8 9 10 6 H 0.000000 7 C 2.139926 0.000000 8 H 2.687735 1.122347 0.000000 9 H 2.276807 1.121623 1.808282 0.000000 10 C 3.379756 1.485853 2.129011 2.139663 0.000000 11 H 3.776679 2.145269 2.515759 3.080487 1.124699 12 H 3.524837 2.124465 3.058285 2.453363 1.121824 13 C 4.595995 2.500646 2.723025 2.757223 1.505556 14 H 4.808846 2.891843 3.278721 2.699821 2.160676 15 H 4.776182 2.661357 2.411194 2.927241 2.177891 16 C 5.818247 3.781613 3.990990 4.181720 2.453137 17 H 6.714339 4.644779 4.796304 4.861310 3.421763 18 H 5.894703 4.061615 4.523925 4.457082 2.595633 19 C 6.209036 4.220162 4.144500 4.904440 3.029497 20 H 5.426147 3.569028 3.398737 4.430999 2.587902 21 H 6.836721 4.782534 4.483391 5.390556 3.788768 22 C 7.210406 5.379462 5.427422 6.122707 4.068464 23 H 8.093147 6.178605 6.246037 6.799563 4.814621 24 H 6.904116 5.249438 5.507626 5.997308 3.865695 25 C 7.838923 6.148606 6.019851 7.033306 5.023925 26 H 7.878124 6.134068 5.804235 7.015431 5.177795 27 H 8.923469 7.218426 7.115015 8.068624 6.030218 28 C 7.517367 6.156071 6.084444 7.162225 5.173654 29 H 8.312718 7.013629 6.817803 8.049477 6.142552 30 H 7.885565 6.629820 6.728376 7.604661 5.546696 31 C 6.064374 4.814659 4.754869 5.870033 3.999998 32 C 5.749167 4.627824 4.271050 5.722408 4.218557 33 C 5.648295 4.906475 4.971744 5.996603 4.349722 34 C 4.467249 3.529749 3.065117 4.619509 3.552005 35 H 6.655753 5.549782 5.053642 6.623828 5.195958 36 C 4.309470 3.956592 4.145737 5.020425 3.737301 37 H 6.510859 5.933679 6.024359 7.014674 5.371887 38 C 3.490660 3.028885 2.959451 4.123135 3.193091 39 H 4.582792 3.626216 2.857844 4.608800 3.912182 40 H 4.295278 4.363495 4.746644 5.325934 4.218506 11 12 13 14 15 11 H 0.000000 12 H 1.799461 0.000000 13 C 2.175008 2.136015 0.000000 14 H 3.087742 2.372812 1.121475 0.000000 15 H 2.687875 3.072547 1.121806 1.791331 0.000000 16 C 2.578359 2.809962 1.493883 2.143611 2.163795 17 H 3.682812 3.698783 2.162063 2.386991 2.612880 18 H 2.649874 2.514500 2.150393 2.578705 3.091141 19 C 2.614459 3.665219 2.440633 3.403896 2.612209 20 H 1.913056 3.402587 2.493549 3.600536 2.541200 21 H 3.499496 4.548553 2.912596 3.786720 2.684743 22 C 3.438149 4.445461 3.715255 4.582774 4.073517 23 H 4.358436 5.099329 4.192462 4.883309 4.560348 24 H 3.189675 3.992991 3.826177 4.624378 4.433997 25 C 4.178457 5.537463 4.849491 5.834572 4.989580 26 H 4.388195 5.879263 4.877449 5.899741 4.760119 27 H 5.222349 6.459842 5.758603 6.671794 5.929470 28 C 4.134288 5.625902 5.432798 6.473215 5.640753 29 H 5.092523 6.672677 6.367977 7.436733 6.443439 30 H 4.524248 5.788713 5.896653 6.858600 6.286074 31 C 2.898580 4.530906 4.531289 5.601760 4.730407 32 C 3.204475 4.992320 4.768313 5.874475 4.660406 33 C 3.246380 4.726423 5.272480 6.277942 5.550610 34 C 2.742607 4.422055 4.303811 5.332033 4.098991 35 H 4.223553 6.021342 5.592619 6.709469 5.344699 36 C 2.801050 4.054971 4.961091 5.859029 5.266718 37 H 4.275783 5.652942 6.298655 7.290090 6.606957 38 C 2.439931 3.809116 4.360915 5.261214 4.431119 39 H 3.337081 4.908755 4.455905 5.433743 3.988242 40 H 3.425505 4.285002 5.575056 6.355951 6.005516 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121921 1.790545 0.000000 19 C 1.502716 2.171616 2.167281 0.000000 20 H 2.164223 3.071634 2.719330 1.124663 0.000000 21 H 2.153632 2.368103 3.059245 1.121768 1.806249 22 C 2.470186 2.959181 2.546558 1.489291 2.138031 23 H 2.760424 2.822226 2.813283 2.143504 3.075283 24 H 2.655143 3.315444 2.259301 2.138127 2.527099 25 C 3.809775 4.322368 3.983326 2.478071 2.660669 26 H 4.017331 4.463259 4.471040 2.536613 2.606421 27 H 4.564201 4.890397 4.650822 3.354985 3.729463 28 C 4.631475 5.383609 4.620853 3.391141 3.103235 29 H 5.597435 6.286744 5.683302 4.244931 3.931458 30 H 4.992865 5.734594 4.729203 3.974294 3.812479 31 C 4.096977 5.048739 4.138561 3.009131 2.291427 32 C 4.687007 5.627355 4.996668 3.540680 2.564173 33 C 5.091697 6.139695 4.969588 4.253041 3.408410 34 C 4.688072 5.678932 5.074945 3.875525 2.754753 35 H 5.439447 6.278631 5.839563 4.139844 3.285412 36 C 5.170883 6.285106 5.042622 4.658245 3.695304 37 H 6.012138 7.029631 5.799786 5.133059 4.377395 38 C 4.889544 5.972878 5.028583 4.414954 3.335155 39 H 5.015350 5.902119 5.588436 4.227365 3.164707 40 H 5.824894 6.942980 5.534409 5.494007 4.604197 21 22 23 24 25 21 H 0.000000 22 C 2.148377 0.000000 23 H 2.461429 1.121602 0.000000 24 H 3.078059 1.122365 1.806919 0.000000 25 C 2.778941 1.501988 2.155084 2.152011 0.000000 26 H 2.422595 2.161229 2.730308 3.043893 1.122226 27 H 3.522626 2.134489 2.266983 2.707432 1.122473 28 C 3.928292 2.568472 3.440313 2.623056 1.525268 29 H 4.568519 3.464462 4.206704 3.683070 2.104135 30 H 4.665112 2.891286 3.624743 2.560946 2.177894 31 C 3.707745 2.799798 3.895604 2.711608 2.361879 32 C 3.949655 3.794960 4.870457 3.965364 3.232913 33 C 5.036470 4.104439 5.194645 3.735144 3.745638 34 C 4.285640 4.565514 5.637801 4.672327 4.386162 35 H 4.315975 4.297451 5.284386 4.639329 3.410193 36 C 5.487955 4.876928 5.975755 4.438000 4.852159 37 H 5.902195 4.745195 5.773088 4.309079 4.190982 38 C 5.072741 5.036538 6.126715 4.838470 5.093876 39 H 4.394260 5.130544 6.129476 5.406595 4.955354 40 H 6.400855 5.634195 6.693802 5.029697 5.700175 26 27 28 29 30 26 H 0.000000 27 H 1.804178 0.000000 28 C 2.156337 2.145385 0.000000 29 H 2.365742 2.393656 1.124755 0.000000 30 H 3.090557 2.440831 1.123900 1.815478 0.000000 31 C 2.694360 3.338703 1.484818 2.285766 2.143475 32 C 3.044300 4.246787 2.546279 2.860160 3.431367 33 C 4.113669 4.618374 2.546208 3.123667 2.787290 34 C 4.140160 5.475447 3.882198 4.318278 4.666727 35 H 2.982523 4.283198 2.761642 2.643319 3.758851 36 C 5.133379 5.826139 3.882113 4.532679 4.118028 37 H 4.647755 4.879270 2.761049 3.099267 2.733740 38 C 5.108758 6.173700 4.420189 5.027146 4.931646 39 H 4.490089 6.035044 4.663334 4.991991 5.553558 40 H 6.094219 6.612770 4.663279 5.330886 4.685942 31 32 33 34 35 31 C 0.000000 32 C 1.454299 0.000000 33 C 1.454145 1.932852 0.000000 34 C 2.535293 1.466052 2.577820 0.000000 35 H 2.199583 1.077082 2.713221 2.204151 0.000000 36 C 2.535125 2.577800 1.466102 2.325952 3.510178 37 H 2.199224 2.714302 1.077125 3.511228 3.209946 38 C 2.945585 2.421116 2.421132 1.394930 3.332801 39 H 3.437796 2.215377 3.632474 1.073877 2.595386 40 H 3.437635 3.632453 2.215445 3.335439 4.526833 36 37 38 39 40 36 C 0.000000 37 H 2.204413 0.000000 38 C 1.394864 3.333465 0.000000 39 H 3.335480 4.528055 2.181478 0.000000 40 H 1.073872 2.595261 2.181353 4.287314 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6835013 0.4855464 0.3193445 Leave Link 202 at Thu May 7 18:25:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 18:25:29 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= 554.808770858 ECS= 6.563271363 EG= 0.729280316 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.101322537 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.5411740456 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 Thu May 7 18:25:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 18:25:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:25:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:25:30 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.132467192486956 DIIS: error= 4.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.132467192486956 IErMin= 1 ErrMin= 4.61D-04 ErrMax= 4.61D-04 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.51D-05 MaxDP=1.36D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.132414054444553 Delta-E= -0.000053138042 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.132414054444553 IErMin= 2 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: -0.538D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.536D+00 0.154D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.53D-05 MaxDP=1.07D-03 DE=-5.31D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.132399216398994 Delta-E= -0.000014838046 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.132399216398994 IErMin= 3 ErrMin= 5.26D-05 ErrMax= 5.26D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D+00-0.896D+00 0.164D+01 Coeff: 0.256D+00-0.896D+00 0.164D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=4.04D-04 DE=-1.48D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.132397539237672 Delta-E= -0.000001677161 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.132397539237672 IErMin= 4 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D+00 0.474D+00-0.989D+00 0.165D+01 Coeff: -0.132D+00 0.474D+00-0.989D+00 0.165D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.93D-04 DE=-1.68D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.132397129910942 Delta-E= -0.000000409327 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.132397129910942 IErMin= 5 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-01-0.658D-01 0.167D+00-0.822D+00 0.170D+01 Coeff: 0.181D-01-0.658D-01 0.167D+00-0.822D+00 0.170D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.89D-04 DE=-4.09D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.132396831854862 Delta-E= -0.000000298056 Rises=F Damp=F DIIS: error= 9.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.132396831854862 IErMin= 6 ErrMin= 9.03D-06 ErrMax= 9.03D-06 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-02-0.346D-01 0.953D-01-0.157D+00-0.915D+00 0.200D+01 Coeff: 0.931D-02-0.346D-01 0.953D-01-0.157D+00-0.915D+00 0.200D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.48D-04 DE=-2.98D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.132396563826546 Delta-E= -0.000000268028 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.132396563826546 IErMin= 7 ErrMin= 6.15D-06 ErrMax= 6.15D-06 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 8.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-02 0.161D-01-0.192D-01 0.165D-01-0.219D+00-0.148D+00 Coeff-Com: 0.136D+01 Coeff: -0.463D-02 0.161D-01-0.192D-01 0.165D-01-0.219D+00-0.148D+00 Coeff: 0.136D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.64D-04 DE=-2.68D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.132396448970326 Delta-E= -0.000000114856 Rises=F Damp=F DIIS: error= 3.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.132396448970326 IErMin= 8 ErrMin= 3.92D-06 ErrMax= 3.92D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-03-0.103D-02 0.434D-02-0.141D-01-0.261D-01-0.278D+00 Coeff-Com: -0.119D+00 0.143D+01 Coeff: 0.443D-03-0.103D-02 0.434D-02-0.141D-01-0.261D-01-0.278D+00 Coeff: -0.119D+00 0.143D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.71D-04 DE=-1.15D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.132396386366509 Delta-E= -0.000000062604 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.132396386366509 IErMin= 9 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.130D-01-0.200D-01-0.151D-01 0.504D-01 0.134D+00 Coeff-Com: -0.577D+00 0.365D+00 0.105D+01 Coeff: -0.371D-02 0.130D-01-0.200D-01-0.151D-01 0.504D-01 0.134D+00 Coeff: -0.577D+00 0.365D+00 0.105D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=4.81D-05 DE=-6.26D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.132396374006817 Delta-E= -0.000000012360 Rises=F Damp=F DIIS: error= 9.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.132396374006817 IErMin=10 ErrMin= 9.22D-07 ErrMax= 9.22D-07 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-03 0.139D-02-0.286D-02 0.845D-02-0.279D-01-0.234D-01 Coeff-Com: 0.752D-01-0.223D+00-0.125D+00 0.132D+01 Coeff: -0.532D-03 0.139D-02-0.286D-02 0.845D-02-0.279D-01-0.234D-01 Coeff: 0.752D-01-0.223D+00-0.125D+00 0.132D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=5.84D-05 DE=-1.24D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.132396369782896 Delta-E= -0.000000004224 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.132396369782896 IErMin=11 ErrMin= 7.24D-07 ErrMax= 7.24D-07 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-03 0.224D-02-0.424D-02 0.670D-02-0.114D-01 0.120D-01 Coeff-Com: 0.137D-01-0.147D+00-0.146D+00 0.740D+00 0.535D+00 Coeff: -0.707D-03 0.224D-02-0.424D-02 0.670D-02-0.114D-01 0.120D-01 Coeff: 0.137D-01-0.147D+00-0.146D+00 0.740D+00 0.535D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=5.14D-06 DE=-4.22D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.132396369314392 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.132396369314392 IErMin=12 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.356D-03 0.851D-03-0.188D-02 0.360D-02 0.189D-03 Coeff-Com: -0.656D-02 0.392D-01 0.288D-01-0.265D+00-0.104D+00 0.131D+01 Coeff: 0.110D-03-0.356D-03 0.851D-03-0.188D-02 0.360D-02 0.189D-03 Coeff: -0.656D-02 0.392D-01 0.288D-01-0.265D+00-0.104D+00 0.131D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=4.00D-06 DE=-4.69D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.132396369269259 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.132396369269259 IErMin=13 ErrMin= 5.96D-08 ErrMax= 5.96D-08 EMaxC= 1.00D-01 BMatC= 7.02D-13 BMatP= 5.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.473D-03-0.916D-03 0.110D-02-0.534D-03 0.171D-02 Coeff-Com: -0.171D-02-0.965D-03-0.106D-02 0.954D-02 0.128D-02-0.217D+00 Coeff-Com: 0.121D+01 Coeff: -0.135D-03 0.473D-03-0.916D-03 0.110D-02-0.534D-03 0.171D-02 Coeff: -0.171D-02-0.965D-03-0.106D-02 0.954D-02 0.128D-02-0.217D+00 Coeff: 0.121D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=6.14D-07 DE=-4.51D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.132396369265734 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.10D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.132396369265734 IErMin=14 ErrMin= 2.10D-08 ErrMax= 2.10D-08 EMaxC= 1.00D-01 BMatC= 8.12D-14 BMatP= 7.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04-0.643D-04 0.136D-03-0.158D-03-0.343D-03 0.152D-03 Coeff-Com: 0.578D-03-0.201D-02-0.191D-02 0.141D-01 0.747D-02-0.616D-01 Coeff-Com: -0.321D+00 0.136D+01 Coeff: 0.166D-04-0.643D-04 0.136D-03-0.158D-03-0.343D-03 0.152D-03 Coeff: 0.578D-03-0.201D-02-0.191D-02 0.141D-01 0.747D-02-0.616D-01 Coeff: -0.321D+00 0.136D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=2.87D-07 DE=-3.52D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.132396369266644 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 8.80D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.132396369265734 IErMin=15 ErrMin= 8.80D-09 ErrMax= 8.80D-09 EMaxC= 1.00D-01 BMatC= 9.03D-15 BMatP= 8.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-04 0.604D-04-0.118D-03 0.157D-03 0.458D-04-0.545D-04 Coeff-Com: -0.200D-03 0.762D-03 0.800D-03-0.512D-02-0.344D-02 0.274D-01 Coeff-Com: 0.152D+00-0.846D+00 0.167D+01 Coeff: -0.167D-04 0.604D-04-0.118D-03 0.157D-03 0.458D-04-0.545D-04 Coeff: -0.200D-03 0.762D-03 0.800D-03-0.512D-02-0.344D-02 0.274D-01 Coeff: 0.152D+00-0.846D+00 0.167D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.97D-09 MaxDP=1.36D-07 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=6.97D-09 MaxDP=1.36D-07 DE= 9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.132396369267 A.U. after 16 cycles Convg = 0.6965D-08 -V/T = 1.0009 KE=-1.436117605895D+02 PE=-1.096028519897D+03 EE= 5.902315028102D+02 Leave Link 502 at Thu May 7 18:25:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:25:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 18:25:31 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7904252254 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 18:25:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.732D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 18:25:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:25:31 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. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.907662421761 Leave Link 401 at Thu May 7 18:25:34 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 18:25:36 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000009 CU -0.000010 UV -0.000013 TOTAL -230.570247 ITN= 1 MaxIt= 64 E= -230.5702157311 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702961963 DE=-8.05D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703171436 DE=-2.09D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703264654 DE=-9.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703312221 DE=-4.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5703337835 DE=-2.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5703352466 DE=-1.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5703360827 DE=-8.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5703365707 DE=-4.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5703368535 DE=-2.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5703370183 DE=-1.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5703371135 DE=-9.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5703371683 DE=-5.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5703371996 DE=-3.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5703372173 DE=-1.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5703372271 DE=-9.82D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5705666660 ( 3) 0.8549974 ( 29)-0.2489054 ( 12)-0.2272496 ( 26) 0.1830443 ( 7) 0.1526227 ( 14)-0.1420963 ( 55) 0.1087429 ( 66) 0.0858496 ( 13) 0.0824157 ( 40)-0.0669554 ( 110)-0.0661871 ( 75)-0.0637020 ( 2)-0.0602360 ( 124)-0.0520544 ( 44)-0.0504506 ( 60) 0.0428086 ( 103) 0.0401612 ( 57)-0.0391012 ( 119) 0.0376518 ( 74) 0.0361162 ( 10) 0.0351203 ( 34) 0.0347643 ( 50) 0.0337590 ( 17)-0.0329636 ( 72) 0.0308490 ( 30) 0.0303396 ( 22)-0.0299239 ( 67)-0.0294455 ( 27) 0.0271061 ( 98)-0.0246764 ( 83) 0.0243725 ( 73) 0.0234882 ( 158) 0.0233180 ( 92) 0.0230844 ( 157) 0.0228116 ( 108)-0.0223790 ( 88) 0.0216771 ( 143)-0.0216698 ( 149)-0.0215412 ( 146) 0.0212602 ( 135)-0.0210619 ( 82) 0.0207948 ( 101) 0.0205559 ( 11)-0.0200389 ( 56) 0.0199366 ( 130)-0.0195237 ( 117) 0.0193771 ( 21)-0.0187824 ( 141)-0.0182863 ( 19) 0.0173970 ( ( 2) EIGENVALUE -230.5703372325 ( 2) 0.8750656 ( 8) 0.2446208 ( 5)-0.1996980 ( 24)-0.1439054 ( 35) 0.1047653 ( 79)-0.0996644 ( 51) 0.0984140 ( 28) 0.0877861 ( 36)-0.0792975 ( 107)-0.0788114 ( 46) 0.0776336 ( 90)-0.0770735 ( 61)-0.0764404 ( 42) 0.0752049 ( 63) 0.0696784 ( 59)-0.0652511 ( 3) 0.0588570 ( 38) 0.0563171 ( 120)-0.0517414 ( 4)-0.0471251 ( 37)-0.0432158 ( 53) 0.0402088 ( 48)-0.0352179 ( 16)-0.0321067 ( 62)-0.0299408 ( 150)-0.0273120 ( 128) 0.0259650 ( 112) 0.0255025 ( 93) 0.0244505 ( 134)-0.0233850 ( 126) 0.0221855 ( 52) 0.0220299 ( 47)-0.0214079 ( 58)-0.0211994 ( 105)-0.0205603 ( 129)-0.0197113 ( 174) 0.0183141 ( 137) 0.0171978 ( 125)-0.0171538 ( 29)-0.0171465 ( 25) 0.0166402 ( 76) 0.0165439 ( 33) 0.0161652 ( 12)-0.0155811 ( 43)-0.0154885 ( 118)-0.0150096 ( 170) 0.0145789 ( 145)-0.0145284 ( 136)-0.0144298 ( 132)-0.0142511 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.183196D+01 2 0.198803D-02 0.191874D+01 3 -0.416359D+00 -0.665845D-01 0.103719D+01 4 -0.322865D-01 -0.823578D-03 0.140023D+00 0.979338D+00 5 0.439742D-01 -0.648136D-02 0.205106D-01 -0.355723D+00 0.139440D+00 6 0.680488D-01 0.564239D-03 -0.334025D-01 0.137112D-01 0.327012D-03 6 6 0.933285D-01 Density Matrix for State 1 1 2 3 4 5 1 0.174103D+01 2 -0.198809D-02 0.193813D+01 3 0.416359D+00 0.665846D-01 0.263174D+00 4 0.322866D-01 0.823656D-03 -0.140022D+00 0.183404D+01 5 -0.439746D-01 0.648121D-02 -0.205106D-01 0.355723D+00 0.151612D+00 6 -0.680488D-01 -0.564251D-03 0.334025D-01 -0.137112D-01 -0.327127D-03 6 6 0.720093D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.178650D+01 2 -0.289731D-07 0.192844D+01 3 -0.633666D-07 0.461912D-07 0.650182D+00 4 0.587494D-07 0.391718D-07 0.443095D-06 0.140669D+01 5 -0.215032D-06 -0.759176D-07 -0.270940D-09 -0.183013D-07 0.145526D+00 6 0.292788D-08 -0.607591D-08 0.148965D-09 0.132720D-08 -0.577320D-07 6 6 0.826689D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 18:28:49 2009, MaxMem= 157286400 cpu: 191.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:28:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:28:49 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0002294 Derivative Coupling -0.0000944623 0.0006845336 -0.0007370757 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003408276 0.0019140636 -0.0023693680 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0017931125 0.0341623174 -0.0427590314 -0.0351086357 -0.0504439984 -0.0066194543 0.0375890380 0.0152710885 0.0581310332 0.0215533159 0.0152207016 0.0472077000 0.0022212547 0.0023379342 -0.0028148101 -0.0169157467 -0.0544782444 -0.0099296754 -0.0051584225 0.0007922205 0.0005507671 -0.0064290736 0.0335686069 -0.0380183092 -0.0075845718 0.0020148777 0.0012471589 0.0084750192 -0.0010441012 -0.0038889352 Unscaled Gradient Difference -0.0001271584 -0.0000605075 -0.0004158734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003891888 0.0021071200 0.0006860690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1087271689 0.0340077311 0.0251363358 0.0285758704 -0.1149094846 0.0234222188 0.0303379048 0.0217197508 -0.0915350732 0.0124516044 0.0310791856 0.0329912361 0.0211237901 -0.0161015815 0.0088518047 0.0022159048 0.0087138223 0.0205935947 0.0149031352 0.0103393326 -0.0204711540 0.0155723069 0.0126507000 -0.0099407064 -0.0106976540 0.0063391607 0.0052815069 -0.0060177241 0.0041147707 0.0054000410 Gradient of iOther State 0.0000680342 0.0001897265 0.0003274040 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003141518 -0.0021205105 -0.0012744152 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1010795685 -0.0268707070 -0.0279292276 -0.0307976939 0.1001848481 -0.0224933989 -0.0239414530 -0.0184105386 0.0915555761 -0.0088612410 -0.0268651529 -0.0247489842 -0.0193585638 0.0152439634 -0.0085449845 -0.0039413990 -0.0143268008 -0.0201946872 -0.0143700090 -0.0094359677 0.0190471510 -0.0151141203 -0.0079726359 0.0044880460 0.0089992144 -0.0056550266 -0.0047619742 0.0065518148 -0.0039611979 -0.0054705053 Gradient of iVec State. -0.0000591243 0.0001292190 -0.0000884693 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000750370 -0.0000133906 -0.0005883462 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0076476004 0.0071370241 -0.0027928918 -0.0022218235 -0.0147246365 0.0009288199 0.0063964518 0.0033092122 0.0000205029 0.0035903634 0.0042140326 0.0082422519 0.0017652263 -0.0008576182 0.0003068202 -0.0017254942 -0.0056129785 0.0003989075 0.0005331261 0.0009033649 -0.0014240030 0.0004581866 0.0046780641 -0.0054526605 -0.0016984396 0.0006841341 0.0005195327 0.0005340906 0.0001535728 -0.0000704643 The angle between DerCp and UGrDif has cos= 0.097 and it is: 1.474 rad or : 84.46 degrees. The length**2 of DerCp is:0.0209 and GrDif is:0.0430 But the length of DerCp is:0.1447 and GrDif is:0.2073 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1447) and UGrDif(L=0.2073) is 84.46 degs Angle of Force (L=0.0243) and UGrDif(L=0.2073) is 44.85 degs Angle of Force (L=0.0243) and DerCp (L=0.1447) is 39.74 degs Projected Gradient of iVec State. -0.0000384002 0.0000526483 0.0000300361 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000862462 -0.0003981254 -0.0003590412 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002900811 0.0005401293 0.0003891658 -0.0002040420 -0.0001342645 -0.0000425984 -0.0003313665 -0.0001282712 -0.0000056748 0.0001032718 0.0000809406 0.0001758827 -0.0000813864 0.0000723407 -0.0000231966 0.0001126497 0.0001886433 0.0000317301 0.0000271853 0.0000344679 0.0000452479 0.0000526369 -0.0002475726 -0.0002029447 0.0000021027 -0.0000297774 -0.0000241350 -0.0000189786 -0.0000311591 -0.0000144718 Projected Ivec Gradient: RMS= 0.00010 MAX= 0.00054 Leave Link 1003 at Thu May 7 18:29:57 2009, MaxMem= 157286400 cpu: 67.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.014724637 RMS 0.002213866 Leave Link 716 at Thu May 7 18:29:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 18:29:57 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.445011061 ECS= 2.211571152 EG= 0.230113893 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.886696105 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1711179400 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 Thu May 7 18:30:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 18:30:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:30:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:30:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213204514078683 DIIS: error= 4.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213204514078683 IErMin= 1 ErrMin= 4.60D-04 ErrMax= 4.60D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.42D-04 MaxDP=1.34D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213154705766883 Delta-E= -0.000049808312 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213154705766883 IErMin= 2 ErrMin= 2.18D-04 ErrMax= 2.18D-04 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 1.32D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: -0.540D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.539D+00 0.154D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=1.06D-03 DE=-4.98D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213140460466093 Delta-E= -0.000014245301 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213140460466093 IErMin= 3 ErrMin= 5.16D-05 ErrMax= 5.16D-05 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D+00-0.927D+00 0.166D+01 Coeff: 0.265D+00-0.927D+00 0.166D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.08D-05 MaxDP=4.02D-04 DE=-1.42D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213138812017505 Delta-E= -0.000001648449 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213138812017505 IErMin= 4 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D+00 0.730D+00-0.143D+01 0.190D+01 Coeff: -0.205D+00 0.730D+00-0.143D+01 0.190D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=2.23D-04 DE=-1.65D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213138381568371 Delta-E= -0.000000430449 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213138381568371 IErMin= 5 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 9.89D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D+00-0.945D+00 0.189D+01-0.306D+01 0.286D+01 Coeff: 0.264D+00-0.945D+00 0.189D+01-0.306D+01 0.286D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=2.99D-04 DE=-4.30D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213137985227135 Delta-E= -0.000000396341 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213137985227135 IErMin= 6 ErrMin= 7.34D-06 ErrMax= 7.34D-06 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 9.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-01 0.275D+00-0.573D+00 0.121D+01-0.240D+01 0.257D+01 Coeff: -0.761D-01 0.275D+00-0.573D+00 0.121D+01-0.240D+01 0.257D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.18D-05 MaxDP=3.70D-04 DE=-3.96D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213137732169599 Delta-E= -0.000000253058 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213137732169599 IErMin= 7 ErrMin= 3.38D-06 ErrMax= 3.38D-06 EMaxC= 1.00D-01 BMatC= 9.21D-10 BMatP= 4.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01-0.625D-01 0.111D+00-0.176D+00 0.482D+00-0.999D+00 Coeff-Com: 0.163D+01 Coeff: 0.184D-01-0.625D-01 0.111D+00-0.176D+00 0.482D+00-0.999D+00 Coeff: 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=1.40D-04 DE=-2.53D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213137699425346 Delta-E= -0.000000032744 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213137699425346 IErMin= 8 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 9.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-04-0.193D-02 0.968D-02-0.351D-01 0.606D-01 0.215D-01 Coeff-Com: -0.525D+00 0.147D+01 Coeff: 0.851D-04-0.193D-02 0.968D-02-0.351D-01 0.606D-01 0.215D-01 Coeff: -0.525D+00 0.147D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=3.97D-05 DE=-3.27D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213137696420546 Delta-E= -0.000000003005 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213137696420546 IErMin= 9 ErrMin= 3.69D-07 ErrMax= 3.69D-07 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.763D-02 0.148D-01-0.302D-01 0.399D-01-0.332D-01 Coeff-Com: 0.766D-01-0.419D+00 0.136D+01 Coeff: 0.220D-02-0.763D-02 0.148D-01-0.302D-01 0.399D-01-0.332D-01 Coeff: 0.766D-01-0.419D+00 0.136D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=8.02D-06 DE=-3.00D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213137696239784 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 9.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213137696239784 IErMin=10 ErrMin= 9.51D-08 ErrMax= 9.51D-08 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.640D-02-0.127D-01 0.226D-01-0.239D-01 0.131D-01 Coeff-Com: -0.123D-01 0.950D-01-0.503D+00 0.142D+01 Coeff: -0.180D-02 0.640D-02-0.127D-01 0.226D-01-0.239D-01 0.131D-01 Coeff: -0.123D-01 0.950D-01-0.503D+00 0.142D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=1.37D-06 DE=-1.81D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213137696228841 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213137696228841 IErMin=11 ErrMin= 3.50D-08 ErrMax= 3.50D-08 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-03-0.243D-02 0.487D-02-0.882D-02 0.873D-02-0.328D-02 Coeff-Com: -0.370D-03-0.285D-01 0.184D+00-0.724D+00 0.157D+01 Coeff: 0.684D-03-0.243D-02 0.487D-02-0.882D-02 0.873D-02-0.328D-02 Coeff: -0.370D-03-0.285D-01 0.184D+00-0.724D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.74D-08 MaxDP=4.94D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213137696227733 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213137696227733 IErMin=12 ErrMin= 1.21D-08 ErrMax= 1.21D-08 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 1.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-03 0.161D-02-0.320D-02 0.559D-02-0.529D-02 0.172D-02 Coeff-Com: 0.123D-02 0.134D-01-0.940D-01 0.387D+00-0.103D+01 0.172D+01 Coeff: -0.451D-03 0.161D-02-0.320D-02 0.559D-02-0.529D-02 0.172D-02 Coeff: 0.123D-02 0.134D-01-0.940D-01 0.387D+00-0.103D+01 0.172D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=1.99D-07 DE=-1.11D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213137696227534 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.10D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213137696227534 IErMin=13 ErrMin= 4.10D-09 ErrMax= 4.10D-09 EMaxC= 1.00D-01 BMatC= 1.05D-15 BMatP= 1.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.728D-03 0.145D-02-0.253D-02 0.236D-02-0.724D-03 Coeff-Com: -0.797D-03-0.503D-02 0.392D-01-0.167D+00 0.474D+00-0.104D+01 Coeff-Com: 0.169D+01 Coeff: 0.204D-03-0.728D-03 0.145D-02-0.253D-02 0.236D-02-0.724D-03 Coeff: -0.797D-03-0.503D-02 0.392D-01-0.167D+00 0.474D+00-0.104D+01 Coeff: 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.46D-09 MaxDP=6.66D-08 DE=-1.99D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=8.46D-09 MaxDP=6.66D-08 DE=-1.99D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213137696228 A.U. after 14 cycles Convg = 0.8456D-08 -V/T = 1.0043 KE=-4.945227924618D+01 PE=-1.700114418664D+02 EE= 9.950574086879D+01 Leave Link 502 at Thu May 7 18:30:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:30:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213137696228 ONIOM: gridpoint 2 method: high system: model energy: -230.570337232488 ONIOM: gridpoint 3 method: low system: real energy: 0.132396369267 ONIOM: extrapolated energy = -230.651078559449 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1451) and UGrDif(L=0.2073) is 84.42 degs Angle of Force (L=0.0243) and UGrDif(L=0.2073) is 44.95 degs Angle of Force (L=0.0243) and DerCp (L=0.1451) is 39.56 degs Conical Intersection: SCoef= 0.00221305 EDif= -0.00022943 (' Scaled Projected Gradient of iVec State. ') -0.0000280145 0.0000379757 0.0000210518 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000631247 -0.0002846160 -0.0002586059 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000527092 0.0005112149 0.0003535647 -0.0001332038 -0.0004073717 0.0000141057 -0.0002607499 -0.0000770012 -0.0002292550 0.0001318795 0.0001547103 0.0002522872 -0.0000307488 0.0000334951 -0.0000017476 0.0001190129 0.0002129280 0.0000818382 0.0000633231 0.0000592713 -0.0000039910 0.0000797755 -0.0002047378 -0.0002164778 -0.0000231455 -0.0000146639 -0.0000115167 -0.0000339626 -0.0000212047 -0.0000012537 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:30:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028014 -0.000037976 -0.000021052 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.000063125 0.000284616 0.000258606 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000052709 -0.000511215 -0.000353565 32 6 0.000133204 0.000407372 -0.000014106 33 6 0.000260750 0.000077001 0.000229255 34 6 -0.000131880 -0.000154710 -0.000252287 35 1 0.000030749 -0.000033495 0.000001748 36 6 -0.000119013 -0.000212928 -0.000081838 37 1 -0.000063323 -0.000059271 0.000003991 38 6 -0.000079775 0.000204738 0.000216478 39 1 0.000023146 0.000014664 0.000011517 40 1 0.000033963 0.000021205 0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511215 RMS 0.000097145 Leave Link 716 at Thu May 7 18:30:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263052 RMS 0.000039326 Search for a local minimum. Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 Eigenvalues --- 0.00374 0.00649 0.00726 0.00748 0.00817 Eigenvalues --- 0.00862 0.00928 0.01073 0.01208 0.01269 Eigenvalues --- 0.01517 0.01577 0.01778 0.01898 0.02330 Eigenvalues --- 0.02517 0.03312 0.03578 0.03663 0.03856 Eigenvalues --- 0.03998 0.04053 0.04345 0.04466 0.04833 Eigenvalues --- 0.04957 0.05076 0.05133 0.05162 0.05169 Eigenvalues --- 0.05181 0.05266 0.05419 0.05774 0.06481 Eigenvalues --- 0.06844 0.07219 0.07584 0.08007 0.08086 Eigenvalues --- 0.08102 0.08119 0.08324 0.08407 0.08568 Eigenvalues --- 0.08685 0.08969 0.09177 0.09990 0.10577 Eigenvalues --- 0.11323 0.11947 0.12000 0.12154 0.12196 Eigenvalues --- 0.12376 0.12435 0.12739 0.14179 0.15432 Eigenvalues --- 0.15621 0.15963 0.16012 0.16018 0.18495 Eigenvalues --- 0.20372 0.21831 0.21872 0.21896 0.21916 Eigenvalues --- 0.21941 0.23928 0.26383 0.27327 0.29750 Eigenvalues --- 0.30100 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31293 0.31311 0.31314 Eigenvalues --- 0.31325 0.31327 0.31339 0.31341 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31539 0.31716 0.31958 Eigenvalues --- 0.32020 0.32467 0.32711 0.33167 0.33629 Eigenvalues --- 0.34333 0.36302 0.36508 0.36788 0.37026 Eigenvalues --- 0.38752 0.39987 0.52257 0.537891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 59.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138313 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84926 0.00000 0.00000 0.00002 0.00002 2.84928 R4 2.80333 0.00001 0.00000 -0.00005 -0.00005 2.80327 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.82977 0.00001 0.00000 0.00007 0.00007 2.82984 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80785 0.00002 0.00000 0.00007 0.00007 2.80793 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84509 0.00001 0.00000 0.00007 0.00007 2.84516 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R16 2.82303 0.00002 0.00000 0.00007 0.00007 2.82310 R17 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.83972 0.00000 0.00000 0.00001 0.00001 2.83973 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.81435 0.00001 0.00000 0.00005 0.00005 2.81440 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.83835 0.00000 0.00000 0.00000 0.00000 2.83834 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88234 -0.00001 0.00000 -0.00007 -0.00007 2.88227 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.80590 0.00026 0.00000 0.00108 0.00108 2.80698 R32 2.74823 -0.00023 0.00000 -0.00038 -0.00038 2.74785 R33 2.74794 -0.00017 0.00000 -0.00015 -0.00015 2.74779 R34 2.77044 0.00016 0.00000 0.00024 0.00024 2.77068 R35 2.03539 -0.00001 0.00000 0.00000 0.00000 2.03539 R36 2.77053 0.00012 0.00000 0.00015 0.00015 2.77069 R37 2.03547 -0.00004 0.00000 -0.00007 -0.00007 2.03540 R38 2.63604 -0.00015 0.00000 -0.00034 -0.00034 2.63569 R39 2.02933 -0.00001 0.00000 -0.00004 -0.00004 2.02929 R40 2.63591 -0.00011 0.00000 -0.00014 -0.00014 2.63577 R41 2.02932 -0.00001 0.00000 -0.00004 -0.00004 2.02928 A1 1.88325 -0.00001 0.00000 0.00003 0.00003 1.88328 A2 1.85283 0.00001 0.00000 0.00001 0.00001 1.85285 A3 1.91726 0.00001 0.00000 0.00002 0.00002 1.91728 A4 1.89337 0.00001 0.00000 0.00008 0.00008 1.89345 A5 1.87396 0.00002 0.00000 0.00007 0.00007 1.87403 A6 2.03823 -0.00004 0.00000 -0.00020 -0.00020 2.03804 A7 1.90068 0.00000 0.00000 0.00000 0.00000 1.90067 A8 1.91159 0.00000 0.00000 -0.00003 -0.00003 1.91156 A9 1.92285 0.00000 0.00000 0.00008 0.00008 1.92293 A10 1.88159 0.00000 0.00000 -0.00001 -0.00001 1.88157 A11 1.94959 0.00000 0.00000 -0.00002 -0.00002 1.94957 A12 1.89688 0.00001 0.00000 -0.00001 -0.00001 1.89687 A13 1.91130 0.00000 0.00000 0.00003 0.00003 1.91133 A14 1.90104 0.00000 0.00000 -0.00010 -0.00010 1.90094 A15 1.96808 0.00001 0.00000 0.00016 0.00016 1.96824 A16 1.87419 0.00000 0.00000 -0.00002 -0.00002 1.87416 A17 1.89588 0.00000 0.00000 0.00001 0.00001 1.89590 A18 1.91105 0.00000 0.00000 -0.00009 -0.00009 1.91097 A19 1.91552 0.00000 0.00000 0.00007 0.00007 1.91559 A20 1.89030 0.00000 0.00000 -0.00006 -0.00006 1.89023 A21 1.97967 0.00000 0.00000 -0.00002 -0.00002 1.97965 A22 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A23 1.93269 0.00000 0.00000 0.00008 0.00008 1.93277 A24 1.88294 0.00000 0.00000 -0.00007 -0.00007 1.88287 A25 1.91645 -0.00001 0.00000 -0.00011 -0.00011 1.91634 A26 1.93971 -0.00001 0.00000 0.00001 0.00001 1.93971 A27 1.91537 0.00003 0.00000 0.00023 0.00023 1.91560 A28 1.84970 0.00000 0.00000 -0.00004 -0.00004 1.84967 A29 1.90708 -0.00001 0.00000 -0.00011 -0.00011 1.90697 A30 1.93435 -0.00001 0.00000 0.00001 0.00001 1.93436 A31 1.93235 -0.00001 0.00000 -0.00006 -0.00006 1.93229 A32 1.91584 0.00000 0.00000 0.00002 0.00002 1.91586 A33 1.90362 0.00001 0.00000 0.00008 0.00008 1.90370 A34 1.84845 0.00000 0.00000 -0.00001 -0.00001 1.84843 A35 1.93487 0.00000 0.00000 -0.00007 -0.00007 1.93480 A36 1.92840 0.00000 0.00000 0.00003 0.00003 1.92843 A37 1.92137 -0.00001 0.00000 -0.00011 -0.00011 1.92126 A38 1.90995 0.00000 0.00000 0.00005 0.00005 1.91000 A39 1.94250 0.00002 0.00000 0.00012 0.00012 1.94262 A40 1.86816 0.00000 0.00000 -0.00002 -0.00002 1.86814 A41 1.90168 0.00000 0.00000 -0.00005 -0.00005 1.90163 A42 1.91871 -0.00001 0.00000 0.00000 0.00000 1.91871 A43 1.91223 0.00000 0.00000 0.00020 0.00020 1.91243 A44 1.90415 0.00001 0.00000 -0.00012 -0.00012 1.90403 A45 1.95259 -0.00002 0.00000 -0.00018 -0.00018 1.95241 A46 1.87214 0.00000 0.00000 0.00003 0.00003 1.87217 A47 1.91294 0.00001 0.00000 0.00018 0.00018 1.91313 A48 1.90800 0.00000 0.00000 -0.00010 -0.00010 1.90790 A49 1.92067 0.00000 0.00000 -0.00015 -0.00015 1.92052 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-0.00172 0.95279 D83 2.96121 0.00001 0.00000 -0.00143 -0.00143 2.95978 D84 -1.28062 -0.00001 0.00000 -0.00184 -0.00184 -1.28246 D85 -1.05345 -0.00001 0.00000 -0.00191 -0.00191 -1.05536 D86 0.95326 0.00000 0.00000 -0.00162 -0.00162 0.95163 D87 2.99460 -0.00002 0.00000 -0.00203 -0.00203 2.99258 D88 1.59233 0.00007 0.00000 0.00250 0.00249 1.59482 D89 -2.93966 -0.00007 0.00000 -0.00131 -0.00130 -2.94096 D90 -0.43525 0.00007 0.00000 0.00261 0.00260 -0.43265 D91 1.31594 -0.00006 0.00000 -0.00119 -0.00119 1.31475 D92 -2.65032 0.00006 0.00000 0.00214 0.00213 -2.64819 D93 -0.89912 -0.00008 0.00000 -0.00166 -0.00166 -0.90078 D94 -2.92150 -0.00011 0.00000 -0.00320 -0.00319 -2.92470 D95 0.12689 -0.00012 0.00000 -0.00451 -0.00451 0.12238 D96 1.24989 0.00000 0.00000 0.00007 0.00007 1.24996 D97 -1.98491 0.00000 0.00000 -0.00125 -0.00125 -1.98615 D98 2.92143 0.00012 0.00000 0.00426 0.00426 2.92569 D99 -0.12418 0.00007 0.00000 0.00139 0.00139 -0.12279 D100 -1.25004 -0.00002 0.00000 0.00055 0.00055 -1.24949 D101 1.98753 -0.00006 0.00000 -0.00232 -0.00232 1.98522 D102 -0.72854 -0.00003 0.00000 -0.00128 -0.00128 -0.72983 D103 2.47805 -0.00002 0.00000 -0.00069 -0.00069 2.47735 D104 2.50573 -0.00002 0.00000 0.00004 0.00004 2.50577 D105 -0.57086 -0.00002 0.00000 0.00063 0.00063 -0.57023 D106 0.72897 0.00001 0.00000 0.00035 0.00036 0.72932 D107 -2.47797 0.00001 0.00000 0.00091 0.00091 -2.47706 D108 -2.50811 0.00006 0.00000 0.00324 0.00324 -2.50487 D109 0.56814 0.00006 0.00000 0.00380 0.00380 0.57193 D110 3.08038 -0.00003 0.00000 -0.00241 -0.00241 3.07797 D111 -0.12353 0.00001 0.00000 0.00139 0.00139 -0.12214 D112 -0.12838 -0.00003 0.00000 -0.00302 -0.00303 -0.13140 D113 2.95089 0.00001 0.00000 0.00078 0.00078 2.95167 D114 -3.08051 0.00003 0.00000 0.00271 0.00271 -3.07780 D115 0.12339 -0.00001 0.00000 -0.00108 -0.00107 0.12232 D116 0.12861 0.00003 0.00000 0.00216 0.00216 0.13076 D117 -2.95068 0.00000 0.00000 -0.00163 -0.00163 -2.95231 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007681 0.001800 NO RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-2.357914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 18:30:01 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554635 4.523856 1.317499 2 1 0 2.223174 3.657953 1.952900 3 1 0 1.642005 4.963337 0.828688 4 6 0 3.438858 3.942134 0.243658 5 1 0 3.727900 4.757932 -0.470684 6 1 0 2.867768 3.166983 -0.333416 7 6 0 4.640189 3.293580 0.859007 8 1 0 4.374506 2.901274 1.876441 9 1 0 4.941820 2.415565 0.229605 10 6 0 5.790213 4.224647 0.994776 11 1 0 5.470954 5.143299 1.559664 12 1 0 6.087296 4.569438 -0.030578 13 6 0 6.997011 3.595404 1.638596 14 1 0 7.506523 2.915111 0.906951 15 1 0 6.701649 2.949424 2.506881 16 6 0 7.952361 4.660106 2.069318 17 1 0 8.968186 4.226536 2.263599 18 1 0 8.089088 5.404834 1.241434 19 6 0 7.414167 5.334281 3.299766 20 1 0 6.289697 5.335231 3.278983 21 1 0 7.725591 4.755601 4.208890 22 6 0 7.897330 6.739324 3.402076 23 1 0 9.010664 6.744886 3.537899 24 1 0 7.676331 7.274481 2.440582 25 6 0 7.246919 7.473059 4.539865 26 1 0 6.973863 6.752709 5.355910 27 1 0 8.001072 8.184779 4.969576 28 6 0 6.004646 8.285913 4.190070 29 1 0 5.676006 8.721507 5.173598 30 1 0 6.288549 9.139564 3.516402 31 6 0 5.160781 7.317636 3.443936 32 6 0 4.187262 6.505043 4.155525 33 6 0 3.988756 7.783145 2.720077 34 6 0 3.543540 5.365278 3.495041 35 1 0 3.999283 6.684723 5.200746 36 6 0 3.304339 6.903751 1.767220 37 1 0 3.668915 8.807033 2.817391 38 6 0 3.149633 5.578658 2.174197 39 1 0 3.344046 4.459745 4.036687 40 1 0 2.903541 7.295597 0.851266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124006 0.000000 3 H 1.124711 1.818142 0.000000 4 C 1.507775 2.116637 2.147975 0.000000 5 H 2.151497 3.057436 2.466073 1.122210 0.000000 6 H 2.159786 2.425653 2.465739 1.122505 1.813777 7 C 2.464412 2.677934 3.431926 1.497489 2.178228 8 H 2.501423 2.281806 3.580007 2.150537 3.061744 9 H 3.365570 3.450262 4.211748 2.142314 2.729596 10 C 3.265370 3.736698 4.216738 2.484525 2.585557 11 H 2.991198 3.592904 3.902251 2.702607 2.703527 12 H 3.781412 4.438065 4.544678 2.735496 2.407482 13 C 4.549707 4.784582 5.585990 3.837516 4.060496 14 H 5.222816 5.436874 6.212402 4.247427 4.424010 15 H 4.592514 4.567893 5.698436 4.093099 4.580369 16 C 5.451536 5.817340 6.438300 4.921406 4.930239 17 H 6.489771 6.776061 7.501651 5.893600 5.934584 18 H 5.604648 6.161715 6.475350 4.975911 4.729672 19 C 5.310482 5.618766 6.289808 5.203936 5.304436 20 H 4.296095 4.594384 5.267190 4.391036 4.577781 21 H 5.928965 6.047389 6.962682 5.895836 6.154670 22 C 6.148019 6.617477 6.993250 6.138229 6.025640 23 H 7.179377 7.623084 8.050521 7.053543 6.922740 24 H 5.921066 6.561557 6.659781 5.821271 5.513493 25 C 6.410847 6.818023 7.175417 6.739893 6.697837 26 H 6.387967 6.612643 7.219855 6.821343 6.961654 27 H 7.510240 7.935780 8.243930 7.819728 7.720086 28 C 5.857244 6.381416 6.432032 6.405143 6.273185 29 H 6.498671 6.923477 7.019633 7.221603 7.166796 30 H 6.331038 7.001420 6.801107 6.770885 6.453874 31 C 4.372520 4.924023 4.976347 4.959921 4.891777 32 C 3.826873 4.100625 4.463523 4.736171 4.966409 33 C 3.827125 4.552257 4.127458 4.603086 4.404647 34 C 2.535274 2.652645 3.299520 3.550745 4.016197 35 H 4.672896 4.781674 5.256883 5.692855 5.995940 36 C 2.535391 3.426164 2.722022 3.333244 3.129243 37 H 4.672997 5.417614 4.778839 5.508564 5.216334 38 C 1.483428 2.143923 2.112334 2.547321 2.829025 39 H 2.832183 2.498278 3.666307 3.829358 4.533503 40 H 2.832253 3.861211 2.651682 3.449850 2.977728 6 7 8 9 10 6 H 0.000000 7 C 2.139948 0.000000 8 H 2.687811 1.122347 0.000000 9 H 2.276690 1.121623 1.808266 0.000000 10 C 3.379857 1.485892 2.129056 2.139634 0.000000 11 H 3.777057 2.145356 2.515795 3.080515 1.124699 12 H 3.524763 2.124451 3.058291 2.453361 1.121824 13 C 4.595980 2.500694 2.723219 2.757007 1.505594 14 H 4.808327 2.891610 3.278664 2.699267 2.160629 15 H 4.776324 2.661494 2.411508 2.927113 2.177928 16 C 5.818560 3.781896 3.991459 4.181610 2.453396 17 H 6.714331 4.644873 4.796677 4.860902 3.421904 18 H 5.894940 4.061841 4.524287 4.456997 2.595864 19 C 6.210229 4.220986 4.145470 4.904823 3.030098 20 H 5.427737 3.570084 3.399887 4.431695 2.588529 21 H 6.837741 4.783193 4.484264 5.390720 3.789213 22 C 7.211936 5.380457 5.428488 6.123275 4.069230 23 H 8.094668 6.179728 6.247221 6.800244 4.815640 24 H 6.905714 5.250439 5.508652 5.997919 3.866430 25 C 7.840161 6.149131 6.020449 7.033496 5.024125 26 H 7.879460 6.134636 5.804905 7.015627 5.177994 27 H 8.924731 7.219152 7.115821 8.069088 6.030720 28 C 7.517006 6.154764 6.083139 7.160717 5.172018 29 H 8.310604 7.010778 6.814709 8.046552 6.139817 30 H 7.886354 6.629810 6.728247 7.604530 5.546472 31 C 6.062526 4.811019 4.751792 5.866018 3.995141 32 C 5.747547 4.624464 4.268072 5.718919 4.214261 33 C 5.647068 4.903483 4.969224 5.993471 4.345667 34 C 4.466123 3.527499 3.062954 4.617258 3.549635 35 H 6.654455 5.546288 5.050375 6.620146 5.191300 36 C 4.308910 3.955083 4.144516 5.018906 3.735484 37 H 6.509961 5.931005 6.021731 7.011975 5.368436 38 C 3.490522 3.028707 2.959284 4.122928 3.193282 39 H 4.582126 3.624580 2.856107 4.607106 3.910528 40 H 4.295370 4.362585 4.746030 5.325012 4.217132 11 12 13 14 15 11 H 0.000000 12 H 1.799462 0.000000 13 C 2.175100 2.135993 0.000000 14 H 3.087782 2.372756 1.121475 0.000000 15 H 2.687920 3.072552 1.121806 1.791306 0.000000 16 C 2.578877 2.810028 1.493923 2.143566 2.163833 17 H 3.683288 3.698697 2.162056 2.386794 2.612927 18 H 2.650339 2.514572 2.150443 2.578756 3.091179 19 C 2.615436 3.665619 2.440737 3.403891 2.612258 20 H 1.913958 3.403028 2.493624 3.600581 2.541244 21 H 3.500300 4.548820 2.912610 3.786581 2.684691 22 C 3.439343 4.446093 3.715463 4.582901 4.073619 23 H 4.359822 5.100263 4.193016 4.883800 4.560711 24 H 3.190868 3.993610 3.826259 4.624388 4.434018 25 C 4.178927 5.537571 4.849332 5.834411 4.989350 26 H 4.388670 5.879365 4.877247 5.899502 4.759837 27 H 5.222988 6.460246 5.758987 6.672249 5.929782 28 C 4.132782 5.624312 5.430993 6.471478 5.638888 29 H 5.089807 6.670253 6.365393 7.434333 6.440517 30 H 4.524094 5.788577 5.896252 6.858318 6.285509 31 C 2.893861 4.525844 4.526147 5.596519 4.725846 32 C 3.200110 4.988000 4.763992 5.870122 4.656457 33 C 3.242261 4.722063 5.268432 6.273744 5.547080 34 C 2.740416 4.419733 4.301779 5.329800 4.097128 35 H 4.218920 6.016725 5.587413 6.704281 5.339677 36 C 2.799374 4.052893 4.959590 5.857275 5.265503 37 H 4.272257 5.649487 6.294987 7.286410 6.603445 38 C 2.440435 3.809123 4.361478 5.261453 4.431746 39 H 3.335660 4.907147 4.454445 5.432068 3.986838 40 H 3.424299 4.283209 5.573851 6.354463 6.004657 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121921 1.790537 0.000000 19 C 1.502719 2.171569 2.167308 0.000000 20 H 2.164148 3.071565 2.719239 1.124663 0.000000 21 H 2.153674 2.368144 3.059319 1.121768 1.806237 22 C 2.470308 2.959217 2.546764 1.489315 2.138016 23 H 2.760986 2.822717 2.814035 2.143669 3.075358 24 H 2.654993 3.315144 2.259182 2.138060 2.527125 25 C 3.809719 4.322506 3.983271 2.477941 2.660152 26 H 4.017230 4.463324 4.470952 2.536442 2.605946 27 H 4.564778 4.891351 4.651332 3.355305 3.729188 28 C 4.630082 5.382602 4.619520 3.389916 3.101267 29 H 5.595831 6.285802 5.682006 4.243319 3.928492 30 H 4.992782 5.734790 4.729232 3.974183 3.811735 31 C 4.092061 5.044247 4.133377 3.005368 2.287267 32 C 4.683164 5.623896 4.992658 3.537785 2.560667 33 C 5.087930 6.136169 4.965428 4.250461 3.405729 34 C 4.686967 5.678024 5.073689 3.875674 2.754807 35 H 5.434312 6.273716 5.834448 4.135077 3.280290 36 C 5.170040 6.284348 5.041530 4.658607 3.695679 37 H 6.008705 7.026373 5.796252 5.130265 4.374355 38 C 4.890904 5.974260 5.029760 4.417339 3.337636 39 H 5.014704 5.901625 5.587670 4.227736 3.165036 40 H 5.824092 6.942171 5.533273 5.494330 4.604660 21 22 23 24 25 21 H 0.000000 22 C 2.148395 0.000000 23 H 2.461483 1.121602 0.000000 24 H 3.078002 1.122365 1.806936 0.000000 25 C 2.779074 1.501987 2.155219 2.151933 0.000000 26 H 2.422642 2.161120 2.730162 3.043821 1.122226 27 H 3.523322 2.134751 2.267657 2.707381 1.122473 28 C 3.927482 2.568098 3.440384 2.622639 1.525232 29 H 4.567261 3.464335 4.207432 3.683010 2.104283 30 H 4.665165 2.891782 3.625584 2.561614 2.177887 31 C 3.705055 2.797302 3.893389 2.708611 2.361608 32 C 3.947552 3.793043 4.868695 3.963163 3.232069 33 C 5.034534 4.102638 5.192916 3.732971 3.744785 34 C 4.286121 4.566413 5.638670 4.672997 4.387415 35 H 4.311689 4.293363 5.280400 4.635408 3.406667 36 C 5.488513 4.878048 5.976846 4.439051 4.853412 37 H 5.899746 4.743077 5.771124 4.306982 4.189096 38 C 5.075115 5.039391 6.129557 4.841258 5.096361 39 H 4.394898 5.131433 6.130353 5.407308 4.956376 40 H 6.401358 5.635069 6.694642 5.030497 5.701069 26 27 28 29 30 26 H 0.000000 27 H 1.804228 0.000000 28 C 2.156219 2.145595 0.000000 29 H 2.365129 2.394918 1.124755 0.000000 30 H 3.090392 2.440505 1.123900 1.815566 0.000000 31 C 2.694821 3.338678 1.485390 2.286491 2.143953 32 C 3.044242 4.246097 2.544715 2.857541 3.429954 33 C 4.113427 4.617385 2.545087 3.122035 2.786227 34 C 4.141849 5.476626 3.882037 4.316160 4.666987 35 H 2.979400 4.279945 2.758035 2.638300 3.755530 36 C 5.134873 5.827128 3.882297 4.531275 4.118738 37 H 4.646183 4.877160 2.758886 3.096360 2.731607 38 C 5.111403 6.175960 4.420868 5.025582 4.932988 39 H 4.491504 6.036063 4.662819 4.989310 5.553513 40 H 6.095414 6.613316 4.663174 5.329385 4.686304 31 32 33 34 35 31 C 0.000000 32 C 1.454099 0.000000 33 C 1.454068 1.932216 0.000000 34 C 2.535701 1.466179 2.577764 0.000000 35 H 2.199100 1.077084 2.712999 2.204102 0.000000 36 C 2.535557 2.577309 1.466184 2.325829 3.509989 37 H 2.199210 2.712645 1.077087 3.510072 3.208384 38 C 2.946353 2.420852 2.421131 1.394748 3.332459 39 H 3.437938 2.215486 3.632368 1.073857 2.595167 40 H 3.437667 3.631947 2.215366 3.335458 4.526787 36 37 38 39 40 36 C 0.000000 37 H 2.204146 0.000000 38 C 1.394789 3.332531 0.000000 39 H 3.335449 4.526713 2.181428 0.000000 40 H 1.073850 2.595359 2.181419 4.287541 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6841705 0.4854182 0.3194205 Leave Link 202 at Thu May 7 18:30:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 18:30:05 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= 554.863970248 ECS= 6.563447616 EG= 0.729280097 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.156697961 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.5965494691 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 Thu May 7 18:30:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 18:30:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:30:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu May 7 18:30:06 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.132817323230711 DIIS: error= 2.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.132817323230711 IErMin= 1 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.94D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.74D-05 MaxDP=4.68D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.132806630068671 Delta-E= -0.000010693162 Rises=F Damp=F DIIS: error= 9.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.132806630068671 IErMin= 2 ErrMin= 9.66D-05 ErrMax= 9.66D-05 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D+00 0.155D+01 Coeff: -0.547D+00 0.155D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=3.17D-04 DE=-1.07D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.132804164032109 Delta-E= -0.000002466037 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.132804164032109 IErMin= 3 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 4.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D+00-0.720D+00 0.150D+01 Coeff: 0.216D+00-0.720D+00 0.150D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=8.52D-05 DE=-2.47D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.132804045470039 Delta-E= -0.000000118562 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.132804045470039 IErMin= 4 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-01 0.313D+00-0.770D+00 0.155D+01 Coeff: -0.908D-01 0.313D+00-0.770D+00 0.155D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.49D-05 DE=-1.19D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.132804037638380 Delta-E= -0.000000007832 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.132804037638380 IErMin= 5 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 9.32D-11 BMatP= 9.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.413D-01 0.121D+00-0.511D+00 0.142D+01 Coeff: 0.115D-01-0.413D-01 0.121D+00-0.511D+00 0.142D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.37D-07 MaxDP=9.71D-06 DE=-7.83D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.132804036715015 Delta-E= -0.000000000923 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.132804036715015 IErMin= 6 ErrMin= 3.76D-07 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 9.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.659D-02-0.208D-01 0.134D+00-0.622D+00 0.150D+01 Coeff: -0.180D-02 0.659D-02-0.208D-01 0.134D+00-0.622D+00 0.150D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=3.75D-06 DE=-9.23D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.132804036565517 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.132804036565517 IErMin= 7 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-03 0.221D-02-0.461D-02-0.165D-02 0.942D-01-0.663D+00 Coeff-Com: 0.157D+01 Coeff: -0.679D-03 0.221D-02-0.461D-02-0.165D-02 0.942D-01-0.663D+00 Coeff: 0.157D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=2.34D-06 DE=-1.49D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.132804036516177 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 9.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.132804036516177 IErMin= 8 ErrMin= 9.70D-08 ErrMax= 9.70D-08 EMaxC= 1.00D-01 BMatC= 9.62D-13 BMatP= 2.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.944D-03 0.232D-02-0.400D-02-0.182D-03 0.120D+00 Coeff-Com: -0.702D+00 0.158D+01 Coeff: 0.274D-03-0.944D-03 0.232D-02-0.400D-02-0.182D-03 0.120D+00 Coeff: -0.702D+00 0.158D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.65D-06 DE=-4.93D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.132804036496168 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.53D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.132804036496168 IErMin= 9 ErrMin= 7.53D-08 ErrMax= 7.53D-08 EMaxC= 1.00D-01 BMatC= 5.61D-13 BMatP= 9.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.727D-03-0.180D-02 0.464D-02-0.153D-01 0.545D-01 Coeff-Com: -0.187D-01-0.681D+00 0.166D+01 Coeff: -0.216D-03 0.727D-03-0.180D-02 0.464D-02-0.153D-01 0.545D-01 Coeff: -0.187D-01-0.681D+00 0.166D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.54D-08 MaxDP=1.45D-06 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.132804036480252 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.132804036480252 IErMin=10 ErrMin= 5.87D-08 ErrMax= 5.87D-08 EMaxC= 1.00D-01 BMatC= 3.66D-13 BMatP= 5.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-04 0.117D-03-0.241D-03 0.216D-02-0.132D-01 0.520D-01 Coeff-Com: -0.488D-01-0.816D-01-0.816D+00 0.191D+01 Coeff: -0.403D-04 0.117D-03-0.241D-03 0.216D-02-0.132D-01 0.520D-01 Coeff: -0.488D-01-0.816D-01-0.816D+00 0.191D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.69D-06 DE=-1.59D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.132804036468542 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.132804036468542 IErMin=11 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 3.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.430D-03-0.103D-02 0.335D-02-0.127D-01 0.462D-01 Coeff-Com: -0.782D-01 0.983D-01-0.302D+00-0.127D+00 0.137D+01 Coeff: -0.126D-03 0.430D-03-0.103D-02 0.335D-02-0.127D-01 0.462D-01 Coeff: -0.782D-01 0.983D-01-0.302D+00-0.127D+00 0.137D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.50D-08 MaxDP=1.11D-06 DE=-1.17D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.132804036464108 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.132804036464108 IErMin=12 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 2.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-05-0.339D-04 0.108D-03 0.102D-03-0.181D-02 0.724D-02 Coeff-Com: -0.901D-02 0.252D-01-0.860D-01-0.221D+00-0.128D+00 0.141D+01 Coeff: 0.703D-05-0.339D-04 0.108D-03 0.102D-03-0.181D-02 0.724D-02 Coeff: -0.901D-02 0.252D-01-0.860D-01-0.221D+00-0.128D+00 0.141D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.22D-08 MaxDP=1.07D-06 DE=-4.43D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.132804036462176 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.132804036462176 IErMin=13 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 6.35D-14 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-05-0.238D-04 0.327D-04 0.532D-03-0.380D-02 0.160D-01 Coeff-Com: -0.357D-01 0.319D-01-0.152D-01 0.184D+00-0.575D+00 0.252D+00 Coeff-Com: 0.115D+01 Coeff: 0.739D-05-0.238D-04 0.327D-04 0.532D-03-0.380D-02 0.160D-01 Coeff: -0.357D-01 0.319D-01-0.152D-01 0.184D+00-0.575D+00 0.252D+00 Coeff: 0.115D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=3.49D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.132804036460925 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.88D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.132804036460925 IErMin=14 ErrMin= 5.88D-09 ErrMax= 5.88D-09 EMaxC= 1.00D-01 BMatC= 7.70D-15 BMatP= 6.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.379D-04-0.496D-04-0.240D-03 0.984D-03-0.180D-02 Coeff-Com: 0.309D-02-0.928D-02 0.477D-03-0.265D-01 0.723D-01-0.194D+00 Coeff-Com: -0.133D+00 0.129D+01 Coeff: -0.119D-04 0.379D-04-0.496D-04-0.240D-03 0.984D-03-0.180D-02 Coeff: 0.309D-02-0.928D-02 0.477D-03-0.265D-01 0.723D-01-0.194D+00 Coeff: -0.133D+00 0.129D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.99D-07 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.132804036461153 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.39D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.132804036460925 IErMin=15 ErrMin= 3.39D-09 ErrMax= 3.39D-09 EMaxC= 1.00D-01 BMatC= 3.56D-15 BMatP= 7.70D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-05 0.261D-04-0.418D-04-0.879D-04 0.602D-03-0.119D-02 Coeff-Com: -0.460D-04-0.638D-03 0.159D-02 0.276D-01-0.197D-01-0.742D-01 Coeff-Com: -0.130D+00 0.374D+00 0.822D+00 Coeff: -0.832D-05 0.261D-04-0.418D-04-0.879D-04 0.602D-03-0.119D-02 Coeff: -0.460D-04-0.638D-03 0.159D-02 0.276D-01-0.197D-01-0.742D-01 Coeff: -0.130D+00 0.374D+00 0.822D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=3.57D-08 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.77D-09 MaxDP=3.57D-08 DE= 2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.132804036461 A.U. after 16 cycles Convg = 0.2768D-08 -V/T = 1.0009 KE=-1.436128105887D+02 PE=-1.096136711532D+03 EE= 5.902857766880D+02 Leave Link 502 at Thu May 7 18:30:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:30:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 18:30:06 2009, MaxMem= 157286400 cpu: 0.4 (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 203.7989272127 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 18:30:06 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 1.731D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 18:30:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:30:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.907591818596 Leave Link 401 at Thu May 7 18:30:07 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 18:30:10 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000001 CU -0.000002 UV -0.000001 TOTAL -230.570349 ITN= 1 MaxIt= 64 E= -230.5703451325 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703525485 DE=-7.42D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703533920 DE=-8.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703533159 DE= 7.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703531793 DE= 1.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5703530501 DE= 1.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5703529409 DE= 1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5703528585 DE= 8.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5703527969 DE= 6.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5703527526 DE= 4.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5703527209 DE= 3.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5703526986 DE= 2.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5703526829 DE= 1.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5703526719 DE= 1.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5703526643 DE= 7.66D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703694849 ( 3) 0.7561795 ( 2)-0.4131400 ( 29)-0.2199732 ( 12)-0.2007813 ( 26) 0.1616380 ( 7) 0.1350600 ( 14)-0.1255174 ( 8)-0.1153695 ( 55) 0.0960988 ( 5) 0.0942774 ( 66) 0.0758427 ( 13) 0.0729766 ( 24) 0.0679676 ( 40)-0.0593141 ( 110)-0.0584710 ( 75)-0.0563363 ( 35)-0.0493334 ( 79) 0.0469766 ( 51)-0.0464340 ( 124)-0.0460030 ( 44)-0.0446211 ( 28)-0.0414500 ( 60) 0.0377721 ( 36) 0.0374689 ( 107) 0.0371973 ( 46)-0.0366073 ( 90) 0.0363714 ( 61) 0.0359229 ( 42)-0.0355166 ( 103) 0.0355027 ( 57)-0.0345146 ( 119) 0.0332571 ( 63)-0.0328923 ( 74) 0.0318740 ( 10) 0.0311397 ( 59) 0.0307671 ( 34) 0.0306505 ( 50) 0.0298503 ( 17)-0.0292493 ( 72) 0.0273290 ( 30) 0.0268811 ( 38)-0.0265551 ( 22)-0.0264829 ( 67)-0.0260589 ( 120) 0.0244124 ( 27) 0.0240057 ( 4) 0.0222388 ( 98)-0.0217843 ( 83) 0.0215796 ( 73) 0.0207966 ( ( 2) EIGENVALUE -230.5703526589 ( 2) 0.7739213 ( 3) 0.4036506 ( 8) 0.2160851 ( 5)-0.1766608 ( 24)-0.1272995 ( 29)-0.1174463 ( 12)-0.1071969 ( 35) 0.0923887 ( 79)-0.0880086 ( 51) 0.0869776 ( 26) 0.0862972 ( 28) 0.0776268 ( 7) 0.0721081 ( 36)-0.0701985 ( 107)-0.0696866 ( 46) 0.0685762 ( 90)-0.0681351 ( 61)-0.0673118 ( 14)-0.0670199 ( 42) 0.0665453 ( 63) 0.0616232 ( 59)-0.0576371 ( 55) 0.0512907 ( 38) 0.0497341 ( 120)-0.0457318 ( 4)-0.0416536 ( 66) 0.0405144 ( 13) 0.0389729 ( 37)-0.0382449 ( 53) 0.0355093 ( 40)-0.0316610 ( 110)-0.0312111 ( 48)-0.0311581 ( 75)-0.0300734 ( 16)-0.0283578 ( 62)-0.0264637 ( 124)-0.0245578 ( 150)-0.0241247 ( 44)-0.0238241 ( 128) 0.0229510 ( 112) 0.0225234 ( 93) 0.0216089 ( 134)-0.0206073 ( 60) 0.0201669 ( 126) 0.0195853 ( 52) 0.0195406 ( 103) 0.0189562 ( 47)-0.0188779 ( 58)-0.0187229 ( 57)-0.0184218 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.181241D+01 2 0.117919D-02 0.192303D+01 3 -0.233737D+00 -0.374508D-01 0.867489D+00 4 -0.196329D+00 -0.502606D-02 0.849104D+00 0.116653D+01 5 0.265024D+00 -0.391845D-01 0.124005D+00 -0.200023D+00 0.141913D+00 6 0.382496D-01 0.338090D-03 -0.186793D-01 0.829607D-01 0.195007D-02 6 6 0.886302D-01 Density Matrix for State 1 1 2 3 4 5 1 0.176134D+01 2 -0.117919D-02 0.193392D+01 3 0.233737D+00 0.374508D-01 0.432519D+00 4 0.196329D+00 0.502603D-02 -0.849104D+00 0.164683D+01 5 -0.265024D+00 0.391846D-01 -0.124005D+00 0.200023D+00 0.148756D+00 6 -0.382495D-01 -0.338077D-03 0.186792D-01 -0.829607D-01 -0.195001D-02 6 6 0.766491D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.178687D+01 2 0.837574D-10 0.192847D+01 3 0.784294D-07 -0.516984D-08 0.650004D+00 4 -0.257080D-07 -0.170545D-07 -0.161340D-06 0.140668D+01 5 0.767352D-07 0.481612D-07 0.779346D-08 0.187521D-07 0.145334D+00 6 0.238784D-07 0.621127D-08 -0.385684D-08 0.739352D-08 0.306749D-07 6 6 0.826397D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 18:33:09 2009, MaxMem= 157286400 cpu: 178.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:33:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:33:10 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0000168 Derivative Coupling -0.0000083782 0.0004774384 -0.0003405537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004010690 0.0005161207 -0.0018196783 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0418443644 0.0099732298 -0.0378761163 -0.0340800648 0.0093869433 -0.0131514079 0.0137358915 0.0020014196 0.0728497766 0.0097272283 -0.0014673458 0.0190734228 -0.0063852277 0.0075659871 -0.0051657282 -0.0121347013 -0.0394485742 -0.0142711014 -0.0089865341 -0.0033441926 0.0080193388 -0.0101503642 0.0176207497 -0.0215606762 -0.0010485970 -0.0010286457 -0.0011440741 0.0078874520 -0.0022531303 -0.0046132020 Unscaled Gradient Difference -0.0002421318 0.0009900536 -0.0013749175 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002286676 0.0042708292 -0.0031366432 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0695670538 0.0737532500 -0.0471293169 -0.0337175936 -0.1517335794 0.0058235013 0.0763657216 0.0370569449 0.0258899612 0.0406075820 0.0433658389 0.0923797956 0.0174076041 -0.0072692309 0.0016731549 -0.0238461578 -0.0755198487 -0.0011373964 0.0021909719 0.0080751779 -0.0127457850 0.0008030567 0.0586002354 -0.0634297337 -0.0184228219 0.0072479615 0.0054085521 0.0086494902 0.0011623676 -0.0022211723 Gradient of iOther State 0.0002443172 -0.0003657340 0.0008032961 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000256852 -0.0029686807 0.0008963119 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0813290527 -0.0471725819 0.0078994673 0.0004669316 0.1188468322 -0.0137497286 -0.0466603755 -0.0259922645 0.0328174275 -0.0229894476 -0.0331110810 -0.0546113019 -0.0174580418 0.0108097067 -0.0049386986 0.0090173367 0.0277099899 -0.0092987400 -0.0080844916 -0.0083732244 0.0152195202 -0.0079343702 -0.0308015108 0.0314416775 0.0128513452 -0.0060984622 -0.0048277681 -0.0007565715 -0.0024829893 -0.0016514634 Gradient of iVec State. 0.0000021854 0.0006243196 -0.0005716214 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002543528 0.0013021485 -0.0022403313 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0117619988 0.0265806681 -0.0392298496 -0.0332506619 -0.0328867472 -0.0079262272 0.0297053462 0.0110646804 0.0587073887 0.0176181344 0.0102547580 0.0377684936 -0.0000504377 0.0035404758 -0.0032655437 -0.0148288211 -0.0478098588 -0.0104361364 -0.0058935196 -0.0002980465 0.0024737352 -0.0071313135 0.0277987246 -0.0319880562 -0.0055714768 0.0011494993 0.0005807840 0.0078929187 -0.0013206217 -0.0038726357 The angle between DerCp and UGrDif has cos= 0.312 and it is: 1.254 rad or : 71.83 degrees. The length**2 of DerCp is:0.0138 and GrDif is:0.0715 But the length of DerCp is:0.1176 and GrDif is:0.2674 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1176) and UGrDif(L=0.2674) is 71.83 degs Angle of Force (L=0.1248) and UGrDif(L=0.2674) is 39.74 degs Angle of Force (L=0.1248) and DerCp (L=0.1176) is 32.09 degs Projected Gradient of iVec State. 0.0000713589 0.0000250767 0.0000303386 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000916595 -0.0001809357 -0.0001226045 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000439487 0.0002122022 0.0001108673 -0.0001202743 0.0000114627 -0.0000569106 -0.0000311957 -0.0000354006 -0.0000588775 0.0000757340 -0.0000153877 0.0000419502 -0.0000349292 0.0000360533 -0.0000142536 0.0000579020 0.0000629098 0.0000492322 -0.0000495934 -0.0000180161 0.0000749372 -0.0000942757 -0.0000748429 -0.0000412534 -0.0000148213 -0.0000077134 -0.0000139676 0.0000044864 -0.0000154081 0.0000005419 Projected Ivec Gradient: RMS= 0.00004 MAX= 0.00021 Leave Link 1003 at Thu May 7 18:34:14 2009, MaxMem= 157286400 cpu: 64.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.058707389 RMS 0.011391541 Leave Link 716 at Thu May 7 18:34:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 18:34:15 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.448138461 ECS= 2.211796578 EG= 0.230154638 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.890089677 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1745115117 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 Thu May 7 18:34:18 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 Thu May 7 18:34:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:34:19 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 Thu May 7 18:34:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213425533768984 DIIS: error= 2.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213425533768984 IErMin= 1 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 1.66D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.65D-05 MaxDP=4.33D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213419087396702 Delta-E= -0.000006446372 Rises=F Damp=F DIIS: error= 9.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213419087396702 IErMin= 2 ErrMin= 9.77D-05 ErrMax= 9.77D-05 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D+00 0.160D+01 Coeff: -0.601D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.59D-05 MaxDP=3.24D-04 DE=-6.45D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213417388289699 Delta-E= -0.000001699107 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213417388289699 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D+00-0.862D+00 0.158D+01 Coeff: 0.281D+00-0.862D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=8.72D-05 DE=-1.70D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213417299672514 Delta-E= -0.000000088617 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213417299672514 IErMin= 4 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D+00 0.565D+00-0.115D+01 0.177D+01 Coeff: -0.181D+00 0.565D+00-0.115D+01 0.177D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=2.22D-05 DE=-8.86D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213417294343884 Delta-E= -0.000000005329 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213417294343884 IErMin= 5 ErrMin= 7.53D-07 ErrMax= 7.53D-07 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 5.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-01-0.213D+00 0.443D+00-0.818D+00 0.152D+01 Coeff: 0.676D-01-0.213D+00 0.443D+00-0.818D+00 0.152D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=6.02D-06 DE=-5.33D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213417293959523 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213417293959523 IErMin= 6 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 5.43D-12 BMatP= 3.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-01 0.109D+00-0.226D+00 0.442D+00-0.112D+01 0.183D+01 Coeff: -0.345D-01 0.109D+00-0.226D+00 0.442D+00-0.112D+01 0.183D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.37D-07 MaxDP=3.47D-06 DE=-3.84D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213417293880326 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213417293880326 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 8.96D-13 BMatP= 5.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.319D-01 0.672D-01-0.142D+00 0.440D+00-0.101D+01 Coeff-Com: 0.167D+01 Coeff: 0.101D-01-0.319D-01 0.672D-01-0.142D+00 0.440D+00-0.101D+01 Coeff: 0.167D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=1.61D-06 DE=-7.92D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213417293861980 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 7.28D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213417293861980 IErMin= 8 ErrMin= 7.28D-08 ErrMax= 7.28D-08 EMaxC= 1.00D-01 BMatC= 3.96D-13 BMatP= 8.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-02 0.142D-01-0.300D-01 0.681D-01-0.239D+00 0.673D+00 Coeff-Com: -0.167D+01 0.219D+01 Coeff: -0.447D-02 0.142D-01-0.300D-01 0.681D-01-0.239D+00 0.673D+00 Coeff: -0.167D+01 0.219D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=1.52D-06 DE=-1.83D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213417293849574 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213417293849574 IErMin= 9 ErrMin= 5.13D-08 ErrMax= 5.13D-08 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 3.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-04-0.405D-03 0.153D-02-0.112D-01 0.775D-01-0.359D+00 Coeff-Com: 0.132D+01-0.299D+01 0.296D+01 Coeff: 0.706D-04-0.405D-03 0.153D-02-0.112D-01 0.775D-01-0.359D+00 Coeff: 0.132D+01-0.299D+01 0.296D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=2.06D-06 DE=-1.24D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213417293838432 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213417293838432 IErMin=10 ErrMin= 2.64D-08 ErrMax= 2.64D-08 EMaxC= 1.00D-01 BMatC= 6.13D-14 BMatP= 2.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-03 0.235D-02-0.510D-02 0.116D-01-0.399D-01 0.111D+00 Coeff-Com: -0.238D+00 0.648D+00-0.141D+01 0.192D+01 Coeff: -0.735D-03 0.235D-02-0.510D-02 0.116D-01-0.399D-01 0.111D+00 Coeff: -0.238D+00 0.648D+00-0.141D+01 0.192D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=1.33D-06 DE=-1.11D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213417293835434 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.22D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213417293835434 IErMin=11 ErrMin= 9.22D-09 ErrMax= 9.22D-09 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 6.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.135D-02 0.278D-02-0.516D-02 0.113D-01-0.274D-01 Coeff-Com: 0.641D-01-0.556D-01 0.160D+00-0.665D+00 0.152D+01 Coeff: 0.427D-03-0.135D-02 0.278D-02-0.516D-02 0.113D-01-0.274D-01 Coeff: 0.641D-01-0.556D-01 0.160D+00-0.665D+00 0.152D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.75D-08 MaxDP=3.70D-07 DE=-3.00D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213417293835221 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.88D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213417293835221 IErMin=12 ErrMin= 2.88D-09 ErrMax= 2.88D-09 EMaxC= 1.00D-01 BMatC= 1.17D-15 BMatP= 1.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-03 0.785D-03-0.165D-02 0.328D-02-0.895D-02 0.202D-01 Coeff-Com: -0.462D-01 0.581D-01-0.906D-01 0.202D+00-0.550D+00 0.141D+01 Coeff: -0.248D-03 0.785D-03-0.165D-02 0.328D-02-0.895D-02 0.202D-01 Coeff: -0.462D-01 0.581D-01-0.906D-01 0.202D+00-0.550D+00 0.141D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=9.89D-08 DE=-2.13D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213417293835263 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.45D-10 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.213417293835221 IErMin=13 ErrMin= 9.45D-10 ErrMax= 9.45D-10 EMaxC= 1.00D-01 BMatC= 8.01D-17 BMatP= 1.17D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.364D-03 0.770D-03-0.158D-02 0.463D-02-0.107D-01 Coeff-Com: 0.231D-01-0.286D-01 0.357D-01-0.637D-01 0.161D+00-0.527D+00 Coeff-Com: 0.141D+01 Coeff: 0.115D-03-0.364D-03 0.770D-03-0.158D-02 0.463D-02-0.107D-01 Coeff: 0.231D-01-0.286D-01 0.357D-01-0.637D-01 0.161D+00-0.527D+00 Coeff: 0.141D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.87D-09 MaxDP=1.06D-08 DE= 4.26D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=1.87D-09 MaxDP=1.06D-08 DE= 4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213417293835 A.U. after 14 cycles Convg = 0.1868D-08 -V/T = 1.0043 KE=-4.945209058059D+01 PE=-1.700167705723D+02 EE= 9.950776693504D+01 Leave Link 502 at Thu May 7 18:34:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:34:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213417293835 ONIOM: gridpoint 2 method: high system: model energy: -230.570352658930 ONIOM: gridpoint 3 method: low system: real energy: 0.132804036461 ONIOM: extrapolated energy = -230.650965916304 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1178) and UGrDif(L=0.2680) is 71.70 degs Angle of Force (L=0.1251) and UGrDif(L=0.2680) is 39.65 degs Angle of Force (L=0.1251) and DerCp (L=0.1178) is 32.04 degs Conical Intersection: SCoef= 0.00012557 EDif= -0.00001683 (' Scaled Projected Gradient of iVec State. ') 0.0000516219 0.0000182392 0.0000218039 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000663649 -0.0001304238 -0.0000889900 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000487335 0.0001754755 0.0000736719 -0.0001214771 -0.0000201381 -0.0000536396 -0.0000182618 -0.0000283739 -0.0000654655 0.0000822217 -0.0000065517 0.0000572010 -0.0000304496 0.0000333943 -0.0000130906 0.0000551256 0.0000542810 0.0000513030 -0.0000477129 -0.0000158766 0.0000711192 -0.0000727928 -0.0000591002 -0.0000420461 -0.0000183060 -0.0000061105 -0.0000127110 0.0000049326 -0.0000148151 0.0000008437 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:34:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051622 -0.000018239 -0.000021804 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.000066365 0.000130424 0.000088990 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000048733 -0.000175475 -0.000073672 32 6 0.000121477 0.000020138 0.000053640 33 6 0.000018262 0.000028374 0.000065465 34 6 -0.000082222 0.000006552 -0.000057201 35 1 0.000030450 -0.000033394 0.000013091 36 6 -0.000055126 -0.000054281 -0.000051303 37 1 0.000047713 0.000015877 -0.000071119 38 6 0.000072793 0.000059100 0.000042046 39 1 0.000018306 0.000006111 0.000012711 40 1 -0.000004933 0.000014815 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175475 RMS 0.000033503 Leave Link 716 at Thu May 7 18:34:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109636 RMS 0.000018553 Search for a local minimum. Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 Eigenvalues --- 0.00368 0.00614 0.00714 0.00745 0.00815 Eigenvalues --- 0.00852 0.00917 0.01109 0.01241 0.01270 Eigenvalues --- 0.01445 0.01638 0.01801 0.01887 0.02267 Eigenvalues --- 0.02385 0.03295 0.03499 0.03598 0.03854 Eigenvalues --- 0.03972 0.04030 0.04288 0.04454 0.04803 Eigenvalues --- 0.04955 0.05065 0.05104 0.05159 0.05169 Eigenvalues --- 0.05181 0.05230 0.05419 0.05782 0.06481 Eigenvalues --- 0.06843 0.07217 0.07574 0.08007 0.08074 Eigenvalues --- 0.08088 0.08105 0.08325 0.08405 0.08570 Eigenvalues --- 0.08684 0.08965 0.09181 0.09996 0.10735 Eigenvalues --- 0.11436 0.11948 0.12000 0.12155 0.12197 Eigenvalues --- 0.12375 0.12434 0.12740 0.14191 0.15349 Eigenvalues --- 0.15622 0.15961 0.16002 0.16050 0.18585 Eigenvalues --- 0.20371 0.21831 0.21896 0.21914 0.21938 Eigenvalues --- 0.21951 0.23959 0.25753 0.27108 0.29487 Eigenvalues --- 0.29751 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31279 0.31311 0.31314 Eigenvalues --- 0.31325 0.31327 0.31339 0.31341 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31534 0.31708 0.31951 Eigenvalues --- 0.32019 0.32467 0.32721 0.33169 0.33629 Eigenvalues --- 0.34492 0.36302 0.36516 0.36788 0.37034 Eigenvalues --- 0.38739 0.39992 0.52988 0.540051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 60.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131764 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84928 0.00000 0.00000 0.00000 0.00000 2.84928 R4 2.80327 0.00004 0.00000 0.00005 0.00005 2.80332 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.82984 0.00001 0.00000 0.00007 0.00007 2.82991 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80793 0.00001 0.00000 0.00008 0.00008 2.80801 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84516 0.00001 0.00000 0.00007 0.00007 2.84523 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R16 2.82310 0.00001 0.00000 0.00009 0.00009 2.82319 R17 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.83973 0.00000 0.00000 0.00003 0.00003 2.83976 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.81440 0.00001 0.00000 0.00006 0.00006 2.81446 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.83834 0.00000 0.00000 0.00002 0.00002 2.83836 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88227 0.00000 0.00000 -0.00006 -0.00006 2.88221 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.80698 0.00008 0.00000 0.00064 0.00064 2.80762 R32 2.74785 -0.00007 0.00000 -0.00026 -0.00026 2.74759 R33 2.74779 -0.00001 0.00000 0.00007 0.00007 2.74786 R34 2.77068 0.00002 0.00000 0.00022 0.00022 2.77089 R35 2.03539 0.00000 0.00000 0.00002 0.00002 2.03541 R36 2.77069 0.00004 0.00000 0.00011 0.00011 2.77080 R37 2.03540 -0.00001 0.00000 -0.00002 -0.00002 2.03538 R38 2.63569 0.00002 0.00000 -0.00016 -0.00016 2.63553 R39 2.02929 0.00000 0.00000 -0.00002 -0.00002 2.02928 R40 2.63577 -0.00001 0.00000 -0.00008 -0.00008 2.63569 R41 2.02928 0.00001 0.00000 0.00001 0.00001 2.02929 A1 1.88328 0.00000 0.00000 0.00006 0.00006 1.88334 A2 1.85285 0.00001 0.00000 0.00002 0.00002 1.85286 A3 1.91728 0.00001 0.00000 0.00000 0.00000 1.91728 A4 1.89345 0.00001 0.00000 0.00015 0.00015 1.89360 A5 1.87403 0.00001 0.00000 0.00017 0.00017 1.87421 A6 2.03804 -0.00003 0.00000 -0.00037 -0.00037 2.03766 A7 1.90067 0.00000 0.00000 -0.00004 -0.00004 1.90064 A8 1.91156 0.00000 0.00000 0.00005 0.00005 1.91161 A9 1.92293 -0.00001 0.00000 -0.00003 -0.00003 1.92289 A10 1.88157 0.00000 0.00000 0.00001 0.00001 1.88158 A11 1.94957 0.00000 0.00000 -0.00007 -0.00007 1.94951 A12 1.89687 0.00001 0.00000 0.00008 0.00008 1.89695 A13 1.91133 0.00000 0.00000 0.00001 0.00001 1.91134 A14 1.90094 0.00000 0.00000 -0.00005 -0.00005 1.90089 A15 1.96824 0.00000 0.00000 0.00010 0.00010 1.96834 A16 1.87416 0.00000 0.00000 -0.00001 -0.00001 1.87415 A17 1.89590 0.00000 0.00000 -0.00002 -0.00002 1.89588 A18 1.91097 0.00000 0.00000 -0.00003 -0.00003 1.91094 A19 1.91559 0.00000 0.00000 0.00005 0.00005 1.91564 A20 1.89023 0.00000 0.00000 -0.00006 -0.00006 1.89017 A21 1.97965 0.00000 0.00000 0.00002 0.00002 1.97967 A22 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A23 1.93277 0.00000 0.00000 0.00005 0.00005 1.93282 A24 1.88287 0.00000 0.00000 -0.00006 -0.00006 1.88281 A25 1.91634 0.00000 0.00000 -0.00013 -0.00013 1.91621 A26 1.93971 0.00000 0.00000 0.00003 0.00003 1.93974 A27 1.91560 0.00001 0.00000 0.00023 0.00023 1.91583 A28 1.84967 0.00000 0.00000 -0.00004 -0.00004 1.84963 A29 1.90697 0.00000 0.00000 -0.00012 -0.00012 1.90686 A30 1.93436 0.00000 0.00000 0.00001 0.00001 1.93438 A31 1.93229 0.00000 0.00000 -0.00008 -0.00008 1.93221 A32 1.91586 0.00000 0.00000 0.00002 0.00002 1.91588 A33 1.90370 0.00001 0.00000 0.00014 0.00014 1.90384 A34 1.84843 0.00000 0.00000 -0.00002 -0.00002 1.84841 A35 1.93480 0.00000 0.00000 -0.00010 -0.00010 1.93469 A36 1.92843 0.00000 0.00000 0.00004 0.00004 1.92847 A37 1.92126 0.00000 0.00000 -0.00007 -0.00007 1.92119 A38 1.91000 0.00000 0.00000 0.00002 0.00002 1.91002 A39 1.94262 0.00001 0.00000 0.00011 0.00011 1.94272 A40 1.86814 0.00000 0.00000 -0.00002 -0.00002 1.86813 A41 1.90163 0.00000 0.00000 -0.00003 -0.00003 1.90161 A42 1.91871 0.00000 0.00000 -0.00002 -0.00002 1.91869 A43 1.91243 0.00000 0.00000 0.00017 0.00017 1.91260 A44 1.90403 0.00000 0.00000 -0.00012 -0.00012 1.90391 A45 1.95241 -0.00001 0.00000 -0.00012 -0.00012 1.95230 A46 1.87217 0.00000 0.00000 0.00002 0.00002 1.87218 A47 1.91313 0.00000 0.00000 0.00014 0.00014 1.91327 A48 1.90790 0.00000 0.00000 -0.00009 -0.00009 1.90781 A49 1.92052 0.00000 0.00000 -0.00014 -0.00014 1.92038 A50 1.88473 0.00001 0.00000 0.00032 0.00032 1.88505 A51 2.02563 -0.00002 0.00000 -0.00039 -0.00039 2.02524 A52 1.86722 0.00000 0.00000 0.00007 0.00007 1.86729 A53 1.88671 0.00001 0.00000 -0.00012 -0.00012 1.88659 A54 1.87245 0.00001 0.00000 0.00030 0.00030 1.87276 A55 1.81711 0.00002 0.00000 0.00023 0.00023 1.81734 A56 1.91401 0.00001 0.00000 0.00004 0.00004 1.91405 A57 1.80340 -0.00004 0.00000 -0.00077 -0.00077 1.80263 A58 1.87947 -0.00001 0.00000 0.00014 0.00014 1.87961 A59 2.12434 0.00002 0.00000 0.00032 0.00032 2.12465 A60 1.91510 0.00001 0.00000 0.00000 0.00000 1.91510 A61 2.09303 -0.00005 0.00000 -0.00172 -0.00172 2.09130 A62 2.09357 -0.00007 0.00000 -0.00189 -0.00190 2.09167 A63 1.45341 0.00007 0.00000 -0.00022 -0.00022 1.45319 A64 2.10355 -0.00002 0.00000 0.00049 0.00049 2.10405 A65 2.09268 0.00001 0.00000 -0.00024 -0.00024 2.09244 A66 2.08313 0.00001 0.00000 -0.00021 -0.00021 2.08292 A67 2.10339 0.00001 0.00000 0.00055 0.00055 2.10394 A68 2.09290 0.00000 0.00000 -0.00023 -0.00024 2.09266 A69 2.08319 -0.00001 0.00000 -0.00050 -0.00050 2.08269 A70 2.01715 0.00001 0.00000 0.00004 0.00004 2.01719 A71 2.10582 -0.00003 0.00000 -0.00018 -0.00018 2.10564 A72 2.15821 0.00002 0.00000 0.00015 0.00015 2.15836 A73 2.01746 -0.00004 0.00000 -0.00016 -0.00016 2.01730 A74 2.10563 0.00000 0.00000 -0.00006 -0.00006 2.10557 A75 2.15813 0.00003 0.00000 0.00022 0.00022 2.15835 A76 2.15485 -0.00002 0.00000 -0.00006 -0.00006 2.15478 A77 2.15496 -0.00003 0.00000 0.00010 0.00010 2.15507 A78 1.97180 0.00005 0.00000 0.00006 0.00006 1.97186 D1 3.05986 0.00000 0.00000 -0.00030 -0.00030 3.05955 D2 1.00616 0.00000 0.00000 -0.00032 -0.00032 1.00584 D3 -1.07946 0.00000 0.00000 -0.00043 -0.00043 -1.07989 D4 1.03972 0.00000 0.00000 -0.00045 -0.00045 1.03927 D5 -1.01398 0.00000 0.00000 -0.00047 -0.00047 -1.01444 D6 -3.09959 -0.00001 0.00000 -0.00058 -0.00058 -3.10017 D7 -1.07948 0.00000 0.00000 -0.00054 -0.00054 -1.08002 D8 -3.13318 0.00000 0.00000 -0.00056 -0.00056 -3.13374 D9 1.06439 -0.00001 0.00000 -0.00067 -0.00067 1.06372 D10 0.26547 0.00000 0.00000 0.00117 0.00117 0.26665 D11 -2.81152 -0.00001 0.00000 -0.00094 -0.00094 -2.81246 D12 2.30913 0.00001 0.00000 0.00134 0.00134 2.31047 D13 -0.76786 0.00000 0.00000 -0.00077 -0.00077 -0.76863 D14 -1.84468 0.00001 0.00000 0.00142 0.00142 -1.84325 D15 1.36151 0.00000 0.00000 -0.00069 -0.00069 1.36082 D16 0.52681 0.00000 0.00000 0.00019 0.00019 0.52700 D17 2.57161 0.00000 0.00000 0.00015 0.00015 2.57175 D18 -1.58646 0.00000 0.00000 0.00014 0.00014 -1.58632 D19 2.64173 0.00000 0.00000 0.00007 0.00007 2.64181 D20 -1.59665 0.00000 0.00000 0.00003 0.00003 -1.59662 D21 0.52846 0.00000 0.00000 0.00002 0.00002 0.52849 D22 -1.56771 0.00000 0.00000 0.00009 0.00009 -1.56761 D23 0.47709 0.00000 0.00000 0.00005 0.00005 0.47714 D24 2.60221 0.00000 0.00000 0.00004 0.00004 2.60225 D25 0.94839 0.00000 0.00000 0.00019 0.00019 0.94857 D26 -1.07326 0.00000 0.00000 0.00020 0.00020 -1.07306 D27 3.12043 0.00000 0.00000 0.00031 0.00031 3.12074 D28 -1.17364 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0.00036 -0.74360 D47 1.29057 0.00000 0.00000 0.00030 0.00030 1.29086 D48 -2.87745 0.00000 0.00000 0.00045 0.00045 -2.87700 D49 1.28794 0.00000 0.00000 0.00025 0.00025 1.28819 D50 -2.96071 0.00000 0.00000 0.00019 0.00019 -2.96053 D51 -0.84554 0.00000 0.00000 0.00034 0.00034 -0.84520 D52 -0.55095 0.00000 0.00000 -0.00021 -0.00021 -0.55116 D53 1.49759 0.00000 0.00000 -0.00026 -0.00026 1.49733 D54 -2.66133 0.00000 0.00000 -0.00020 -0.00020 -2.66152 D55 -2.68293 0.00000 0.00000 -0.00014 -0.00014 -2.68306 D56 -0.63439 0.00000 0.00000 -0.00018 -0.00018 -0.63457 D57 1.48988 0.00000 0.00000 -0.00012 -0.00012 1.48976 D58 1.55655 0.00000 0.00000 -0.00007 -0.00007 1.55648 D59 -2.67810 0.00000 0.00000 -0.00012 -0.00012 -2.67822 D60 -0.55383 0.00000 0.00000 -0.00006 -0.00006 -0.55389 D61 -1.12835 0.00000 0.00000 -0.00029 -0.00029 -1.12864 D62 0.91645 0.00000 0.00000 -0.00024 -0.00024 0.91621 D63 3.02947 0.00000 0.00000 -0.00051 -0.00051 3.02896 D64 3.03299 0.00000 0.00000 -0.00025 -0.00025 3.03274 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-0.00120 -0.00120 2.95858 D84 -1.28246 0.00000 0.00000 -0.00158 -0.00158 -1.28404 D85 -1.05536 0.00000 0.00000 -0.00167 -0.00167 -1.05703 D86 0.95163 0.00000 0.00000 -0.00137 -0.00137 0.95026 D87 2.99258 -0.00001 0.00000 -0.00175 -0.00175 2.99082 D88 1.59482 -0.00001 0.00000 0.00215 0.00215 1.59697 D89 -2.94096 0.00001 0.00000 -0.00062 -0.00062 -2.94158 D90 -0.43265 0.00000 0.00000 0.00230 0.00229 -0.43036 D91 1.31475 0.00001 0.00000 -0.00048 -0.00048 1.31427 D92 -2.64819 -0.00001 0.00000 0.00180 0.00180 -2.64639 D93 -0.90078 0.00000 0.00000 -0.00098 -0.00098 -0.90176 D94 -2.92470 -0.00011 0.00000 -0.00322 -0.00322 -2.92791 D95 0.12238 -0.00007 0.00000 -0.00272 -0.00272 0.11966 D96 1.24996 -0.00006 0.00000 -0.00051 -0.00051 1.24944 D97 -1.98615 -0.00002 0.00000 -0.00002 -0.00002 -1.98617 D98 2.92569 0.00006 0.00000 0.00277 0.00277 2.92847 D99 -0.12279 0.00006 0.00000 0.00501 0.00501 -0.11778 D100 -1.24949 0.00002 0.00000 0.00023 0.00023 -1.24925 D101 1.98522 0.00003 0.00000 0.00247 0.00247 1.98769 D102 -0.72983 0.00004 0.00000 -0.00026 -0.00026 -0.73008 D103 2.47735 0.00003 0.00000 -0.00040 -0.00040 2.47695 D104 2.50577 0.00000 0.00000 -0.00075 -0.00075 2.50502 D105 -0.57023 -0.00001 0.00000 -0.00089 -0.00089 -0.57113 D106 0.72932 -0.00003 0.00000 0.00053 0.00053 0.72985 D107 -2.47706 -0.00003 0.00000 0.00039 0.00039 -2.47667 D108 -2.50487 -0.00003 0.00000 -0.00169 -0.00169 -2.50655 D109 0.57193 -0.00003 0.00000 -0.00182 -0.00182 0.57011 D110 3.07797 0.00000 0.00000 -0.00125 -0.00125 3.07672 D111 -0.12214 0.00001 0.00000 0.00066 0.00066 -0.12148 D112 -0.13140 0.00001 0.00000 -0.00112 -0.00112 -0.13252 D113 2.95167 0.00002 0.00000 0.00080 0.00080 2.95247 D114 -3.07780 -0.00001 0.00000 0.00110 0.00110 -3.07670 D115 0.12232 -0.00002 0.00000 -0.00081 -0.00081 0.12151 D116 0.13076 -0.00002 0.00000 0.00125 0.00125 0.13202 D117 -2.95231 -0.00003 0.00000 -0.00066 -0.00066 -2.95296 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007881 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-8.431554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 18:34:24 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553491 4.523670 1.317077 2 1 0 2.221782 3.657855 1.952468 3 1 0 1.641048 4.963337 0.828083 4 6 0 3.438013 3.941800 0.243563 5 1 0 3.727034 4.757478 -0.470924 6 1 0 2.867213 3.166376 -0.333431 7 6 0 4.639436 3.293766 0.859368 8 1 0 4.373638 2.901585 1.876821 9 1 0 4.941448 2.415703 0.230217 10 6 0 5.789248 4.225154 0.995229 11 1 0 5.469740 5.143794 1.559996 12 1 0 6.086327 4.569909 -0.030138 13 6 0 6.996213 3.596221 1.639124 14 1 0 7.505636 2.915818 0.907518 15 1 0 6.701030 2.950346 2.507549 16 6 0 7.951774 4.660944 2.069489 17 1 0 8.967658 4.227290 2.263275 18 1 0 8.088192 5.405690 1.241570 19 6 0 7.414348 5.335103 3.300297 20 1 0 6.289868 5.336266 3.280017 21 1 0 7.726052 4.756240 4.209209 22 6 0 7.897787 6.740083 3.402649 23 1 0 9.011148 6.745632 3.538248 24 1 0 7.676580 7.275274 2.441222 25 6 0 7.247418 7.473770 4.540508 26 1 0 6.974988 6.753349 5.356699 27 1 0 8.001100 8.186151 4.969952 28 6 0 6.004318 8.285222 4.190534 29 1 0 5.674077 8.719478 5.174117 30 1 0 6.287479 9.139782 3.517706 31 6 0 5.163083 7.315533 3.442596 32 6 0 4.189378 6.503461 4.154243 33 6 0 3.990925 7.781630 2.719253 34 6 0 3.543948 5.364318 3.494101 35 1 0 4.001946 6.683279 5.199551 36 6 0 3.305014 6.903090 1.766592 37 1 0 3.673085 8.806262 2.815188 38 6 0 3.148863 5.578282 2.173795 39 1 0 3.344438 4.458866 4.035857 40 1 0 2.904304 7.295546 0.850853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124006 0.000000 3 H 1.124711 1.818180 0.000000 4 C 1.507774 2.116648 2.148088 0.000000 5 H 2.151468 3.057415 2.465996 1.122210 0.000000 6 H 2.159825 2.425586 2.466103 1.122505 1.813781 7 C 2.464412 2.678148 3.432022 1.497525 2.178212 8 H 2.501482 2.282138 3.580185 2.150575 3.061755 9 H 3.365580 3.450461 4.211950 2.142305 2.729526 10 C 3.265397 3.736970 4.216683 2.484672 2.585672 11 H 2.991332 3.593227 3.902197 2.702905 2.703867 12 H 3.781277 4.438162 4.544429 2.735507 2.407434 13 C 4.549908 4.785100 5.586107 3.837682 4.060586 14 H 5.222706 5.437063 6.212249 4.247238 4.423759 15 H 4.592892 4.568627 5.698786 4.093397 4.580577 16 C 5.452195 5.818307 6.438773 4.921912 4.930664 17 H 6.490352 6.776998 7.502050 5.893871 5.934735 18 H 5.605049 6.162392 6.475517 4.976259 4.729959 19 C 5.312204 5.620725 6.291347 5.205397 5.305850 20 H 4.298134 4.596605 5.269021 4.392910 4.579593 21 H 5.930759 6.049489 6.964351 5.897198 6.155956 22 C 6.150089 6.619682 6.995141 6.140016 6.027476 23 H 7.181368 7.625258 8.052326 7.055229 6.924456 24 H 5.922927 6.563492 6.661450 5.822989 5.515325 25 C 6.412998 6.820277 7.177448 6.741670 6.699686 26 H 6.390591 6.615424 7.222425 6.823427 6.963756 27 H 7.512237 7.937959 8.245719 7.821446 7.721824 28 C 5.857835 6.381931 6.432661 6.405452 6.273770 29 H 6.497663 6.922239 7.018685 7.220564 7.166234 30 H 6.331976 7.002241 6.801918 6.771889 6.455202 31 C 4.372905 4.924464 4.977273 4.959007 4.890963 32 C 3.826906 4.100819 4.464226 4.734984 4.965319 33 C 3.827090 4.552290 4.128102 4.602069 4.403676 34 C 2.535177 2.652690 3.299919 3.549756 4.015370 35 H 4.672851 4.781812 5.257545 5.691708 5.994879 36 C 2.535446 3.426294 2.722540 3.332648 3.128614 37 H 4.673159 5.418178 4.779732 5.507404 5.214796 38 C 1.483455 2.143946 2.112488 2.547052 2.828876 39 H 2.832236 2.498496 3.666857 3.828525 4.532838 40 H 2.832619 3.861630 2.652459 3.449820 2.977544 6 7 8 9 10 6 H 0.000000 7 C 2.140040 0.000000 8 H 2.687869 1.122347 0.000000 9 H 2.276765 1.121623 1.808257 0.000000 10 C 3.380034 1.485937 2.129082 2.139654 0.000000 11 H 3.777352 2.145434 2.515814 3.080566 1.124699 12 H 3.524852 2.124442 3.058283 2.453392 1.121824 13 C 4.596126 2.500780 2.723402 2.756936 1.505631 14 H 4.808086 2.891412 3.278591 2.698872 2.160565 15 H 4.776608 2.661693 2.411835 2.927151 2.177980 16 C 5.818979 3.782215 3.991932 4.181637 2.453665 17 H 6.714450 4.644989 4.797067 4.860610 3.422022 18 H 5.895233 4.062046 4.524599 4.457000 2.596054 19 C 6.211585 4.222005 4.146590 4.905458 3.030888 20 H 5.429548 3.571452 3.401260 4.432742 2.589488 21 H 6.838973 4.784085 4.485361 5.391151 3.789846 22 C 7.213622 5.381657 5.429718 6.124094 4.070194 23 H 8.096228 6.180910 6.248483 6.801015 4.816680 24 H 6.907369 5.251563 5.509730 5.998743 3.867319 25 C 7.841882 6.150186 6.021521 7.034212 5.024815 26 H 7.881482 6.135919 5.806260 7.016500 5.178820 27 H 8.926410 7.220326 7.117062 8.069983 6.031601 28 C 7.517331 6.154201 6.082428 7.159961 5.171110 29 H 8.309543 7.008986 6.812576 8.044655 6.138022 30 H 7.887398 6.630136 6.728327 7.604776 5.546593 31 C 6.061757 4.808522 4.749507 5.863176 3.991507 32 C 5.746605 4.621785 4.265457 5.716061 4.210658 33 C 5.646430 4.901087 4.966991 5.990990 4.342205 34 C 4.465301 3.525492 3.060888 4.615222 3.547313 35 H 6.653579 5.543679 5.047762 6.617337 5.187789 36 C 4.308688 3.953600 4.143205 5.017470 3.733331 37 H 6.509343 5.928463 6.019677 7.009284 5.364415 38 C 3.490386 3.027959 2.958543 4.122228 3.192429 39 H 4.581370 3.622783 2.854088 4.605198 3.908598 40 H 4.295806 4.361765 4.745361 5.324285 4.215572 11 12 13 14 15 11 H 0.000000 12 H 1.799459 0.000000 13 C 2.175171 2.135977 0.000000 14 H 3.087795 2.372689 1.121475 0.000000 15 H 2.687963 3.072572 1.121806 1.791279 0.000000 16 C 2.579385 2.810092 1.493970 2.143520 2.163885 17 H 3.683750 3.698540 2.162037 2.386534 2.613016 18 H 2.650713 2.514605 2.150499 2.578841 3.091219 19 C 2.616630 3.666192 2.440911 3.403919 2.612343 20 H 1.915236 3.403801 2.493835 3.600751 2.541333 21 H 3.501353 4.549229 2.912670 3.786410 2.684692 22 C 3.440773 4.446917 3.715741 4.583063 4.073762 23 H 4.361301 5.101151 4.193498 4.884136 4.561050 24 H 3.192164 3.994438 3.826447 4.624535 4.434083 25 C 4.179998 5.538172 4.849384 5.834399 4.989270 26 H 4.389920 5.880064 4.877323 5.899444 4.759783 27 H 5.224129 6.460996 5.759486 6.672725 5.930199 28 C 4.132078 5.623553 5.429575 6.470134 5.637263 29 H 5.088137 6.668819 6.363332 7.432425 6.438020 30 H 4.524295 5.788903 5.895969 6.858185 6.284946 31 C 2.890445 4.522247 4.521743 5.592107 4.721700 32 C 3.196583 4.984585 4.759853 5.866002 4.652379 33 C 3.238664 4.718582 5.264607 6.269904 5.543536 34 C 2.738260 4.417583 4.299447 5.327338 4.094840 35 H 4.215542 6.013371 5.583208 6.700086 5.335421 36 C 2.797113 4.050639 4.957478 5.855046 5.263661 37 H 4.268155 5.645025 6.290536 7.281825 6.599609 38 C 2.439672 3.808259 4.360797 5.260574 4.431177 39 H 3.334055 4.905365 4.452410 5.429832 3.984730 40 H 3.422627 4.281415 5.572262 6.352754 6.003377 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121921 1.790522 0.000000 19 C 1.502734 2.171506 2.167351 0.000000 20 H 2.164110 3.071506 2.719201 1.124663 0.000000 21 H 2.153702 2.368129 3.059382 1.121768 1.806226 22 C 2.470436 2.959211 2.546983 1.489348 2.138023 23 H 2.761422 2.823030 2.814609 2.143824 3.075445 24 H 2.654928 3.314929 2.259189 2.137999 2.527113 25 C 3.809730 4.322574 3.983321 2.477878 2.659824 26 H 4.017216 4.463292 4.470984 2.536384 2.605786 27 H 4.565326 4.892128 4.651815 3.355666 3.729080 28 C 4.628910 5.381684 4.618509 3.388790 3.099503 29 H 5.594490 6.284937 5.681027 4.241902 3.925932 30 H 4.992715 5.734940 4.729356 3.974000 3.810936 31 C 4.087672 5.040122 4.128956 3.001756 2.283325 32 C 4.679391 5.620381 4.988940 3.534786 2.557084 33 C 5.084211 6.132627 4.961475 4.247696 3.402852 34 C 4.685423 5.676654 5.072057 3.875359 2.754396 35 H 5.430311 6.269920 5.830545 4.131492 3.276224 36 C 5.168303 6.282685 5.039509 4.658053 3.695233 37 H 6.003908 7.021687 5.790797 5.126531 4.370868 38 C 4.890844 5.974242 5.029494 4.418428 3.338894 39 H 5.013481 5.900532 5.586387 4.227648 3.164915 40 H 5.822642 6.940705 5.531447 5.493961 4.604526 21 22 23 24 25 21 H 0.000000 22 C 2.148410 0.000000 23 H 2.461573 1.121602 0.000000 24 H 3.077947 1.122365 1.806948 0.000000 25 C 2.779175 1.501998 2.155331 2.151878 0.000000 26 H 2.422658 2.161028 2.729976 3.043787 1.122226 27 H 3.524013 2.135000 2.268274 2.707302 1.122473 28 C 3.926630 2.567769 3.440470 2.622316 1.525199 29 H 4.566060 3.464244 4.208108 3.682995 2.104436 30 H 4.665095 2.892211 3.626396 2.562188 2.177890 31 C 3.702227 2.794877 3.891213 2.705926 2.361123 32 C 3.945107 3.791198 4.866987 3.961150 3.231457 33 C 5.032308 4.100660 5.191019 3.730650 3.743861 34 C 4.286156 4.566947 5.639172 4.673217 4.388673 35 H 4.308506 4.290647 5.277870 4.632684 3.404747 36 C 5.488253 4.878198 5.976916 4.438945 4.854157 37 H 5.896822 4.739442 5.767489 4.302528 4.186660 38 C 5.076350 5.041046 6.131136 4.842677 5.098271 39 H 4.395114 5.132045 6.130948 5.407630 4.957577 40 H 6.401241 5.635163 6.694628 5.030338 5.701575 26 27 28 29 30 26 H 0.000000 27 H 1.804273 0.000000 28 C 2.156102 2.145797 0.000000 29 H 2.364608 2.396071 1.124755 0.000000 30 H 3.090247 2.440273 1.123900 1.815658 0.000000 31 C 2.694966 3.338432 1.485727 2.286994 2.144246 32 C 3.044334 4.245710 2.543619 2.855732 3.428905 33 C 4.113164 4.616361 2.544017 3.120724 2.785006 34 C 4.143757 5.477873 3.882026 4.314743 4.667082 35 H 2.978017 4.278384 2.755690 2.634914 3.753221 36 C 5.136147 5.827606 3.882271 4.530227 4.118773 37 H 4.645029 4.874347 2.756394 3.094518 2.727603 38 C 5.113795 6.177676 4.421356 5.024515 4.933689 39 H 4.493347 6.037357 4.662605 4.987551 5.553462 40 H 6.096482 6.613432 4.662940 5.328211 4.686062 31 32 33 34 35 31 C 0.000000 32 C 1.453961 0.000000 33 C 1.454107 1.931915 0.000000 34 C 2.536039 1.466294 2.577514 0.000000 35 H 2.198835 1.077095 2.712632 2.204083 0.000000 36 C 2.536045 2.577340 1.466244 2.325768 3.509877 37 H 2.199093 2.713395 1.077078 3.510638 3.209422 38 C 2.947030 2.420910 2.421020 1.394661 3.332262 39 H 3.438019 2.215470 3.632100 1.073846 2.595094 40 H 3.437967 3.631969 2.215387 3.335498 4.526683 36 37 38 39 40 36 C 0.000000 37 H 2.203882 0.000000 38 C 1.394745 3.332574 0.000000 39 H 3.335468 4.527459 2.181425 0.000000 40 H 1.073857 2.594590 2.181509 4.287741 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6848869 0.4852457 0.3194948 Leave Link 202 at Thu May 7 18:34:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 18:34:43 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= 554.914845658 ECS= 6.563419841 EG= 0.729271151 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.207536651 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.6473881593 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 Thu May 7 18:34:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 18:34:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:34:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu May 7 18:34:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.132996242443483 DIIS: error= 2.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.132996242443483 IErMin= 1 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.79D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.94D-05 MaxDP=3.50D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.132989669766744 Delta-E= -0.000006572677 Rises=F Damp=F DIIS: error= 8.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.132989669766744 IErMin= 2 ErrMin= 8.64D-05 ErrMax= 8.64D-05 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D+00 0.155D+01 Coeff: -0.549D+00 0.155D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=2.38D-04 DE=-6.57D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.132988169539999 Delta-E= -0.000001500227 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.132988169539999 IErMin= 3 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 9.41D-09 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D+00-0.684D+00 0.148D+01 Coeff: 0.205D+00-0.684D+00 0.148D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=6.28D-05 DE=-1.50D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.132988102437139 Delta-E= -0.000000067103 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.132988102437139 IErMin= 4 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 9.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-01 0.266D+00-0.692D+00 0.150D+01 Coeff: -0.765D-01 0.266D+00-0.692D+00 0.150D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.14D-05 DE=-6.71D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.132988096305439 Delta-E= -0.000000006132 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.132988096305439 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 5.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-02-0.209D-01 0.804D-01-0.508D+00 0.144D+01 Coeff: 0.546D-02-0.209D-01 0.804D-01-0.508D+00 0.144D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.43D-05 DE=-6.13D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.132988094035909 Delta-E= -0.000000002270 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.132988094035909 IErMin= 6 ErrMin= 8.12D-07 ErrMax= 8.12D-07 EMaxC= 1.00D-01 BMatC= 6.95D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-02-0.242D-01 0.495D-01 0.385D-01-0.751D+00 0.168D+01 Coeff: 0.745D-02-0.242D-01 0.495D-01 0.385D-01-0.751D+00 0.168D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=1.38D-05 DE=-2.27D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.132988092422124 Delta-E= -0.000000001614 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.132988092422124 IErMin= 7 ErrMin= 6.82D-07 ErrMax= 6.82D-07 EMaxC= 1.00D-01 BMatC= 4.61D-11 BMatP= 6.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.322D-02 0.624D-02 0.427D-01-0.164D+00-0.828D+00 Coeff-Com: 0.195D+01 Coeff: 0.106D-02-0.322D-02 0.624D-02 0.427D-01-0.164D+00-0.828D+00 Coeff: 0.195D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.75D-05 DE=-1.61D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.132988090943513 Delta-E= -0.000000001479 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.132988090943513 IErMin= 8 ErrMin= 5.48D-07 ErrMax= 5.48D-07 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 4.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.447D-02 0.102D-01 0.298D-02-0.323D-01-0.185D+00 Coeff-Com: -0.152D+00 0.136D+01 Coeff: 0.136D-02-0.447D-02 0.102D-01 0.298D-02-0.323D-01-0.185D+00 Coeff: -0.152D+00 0.136D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=1.19D-05 DE=-1.48D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.132988090260824 Delta-E= -0.000000000683 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.132988090260824 IErMin= 9 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-04 0.415D-03-0.116D-02 0.301D-02 0.159D-02-0.334D-02 Coeff-Com: -0.321D+00-0.169D+00 0.149D+01 Coeff: -0.715D-04 0.415D-03-0.116D-02 0.301D-02 0.159D-02-0.334D-02 Coeff: -0.321D+00-0.169D+00 0.149D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.49D-07 MaxDP=1.27D-05 DE=-6.83D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.132988089858259 Delta-E= -0.000000000403 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.132988089858259 IErMin=10 ErrMin= 2.10D-07 ErrMax= 2.10D-07 EMaxC= 1.00D-01 BMatC= 9.52D-12 BMatP= 1.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.774D-03 0.175D-02-0.409D-02-0.706D-02 0.246D-01 Coeff-Com: 0.167D+00-0.636D+00 0.310D+00 0.114D+01 Coeff: 0.281D-03-0.774D-03 0.175D-02-0.409D-02-0.706D-02 0.246D-01 Coeff: 0.167D+00-0.636D+00 0.310D+00 0.114D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=4.78D-06 DE=-4.03D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.132988089757532 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.132988089757532 IErMin=11 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 9.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-04-0.156D-03 0.463D-04-0.111D-02 0.492D-02 0.856D-02 Coeff-Com: -0.677D-01 0.870D-01-0.256D+00-0.109D+00 0.133D+01 Coeff: 0.370D-04-0.156D-03 0.463D-04-0.111D-02 0.492D-02 0.856D-02 Coeff: -0.677D-01 0.870D-01-0.256D+00-0.109D+00 0.133D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=4.96D-06 DE=-1.01D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.132988089724449 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.132988089724449 IErMin=12 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 9.63D-13 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.345D-03 0.549D-03-0.522D-03-0.237D-02 0.488D-02 Coeff-Com: 0.258D-01-0.194D-01-0.105D+00-0.176D+00 0.554D+00 0.718D+00 Coeff: 0.103D-03-0.345D-03 0.549D-03-0.522D-03-0.237D-02 0.488D-02 Coeff: 0.258D-01-0.194D-01-0.105D+00-0.176D+00 0.554D+00 0.718D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=6.48D-07 DE=-3.31D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.132988089719333 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.132988089719333 IErMin=13 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 5.16D-14 BMatP= 9.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-06 0.370D-05 0.174D-04 0.485D-04-0.339D-03-0.240D-02 Coeff-Com: 0.209D-02 0.591D-03 0.262D-01 0.299D-01-0.223D+00-0.115D+00 Coeff-Com: 0.128D+01 Coeff: 0.932D-06 0.370D-05 0.174D-04 0.485D-04-0.339D-03-0.240D-02 Coeff: 0.209D-02 0.591D-03 0.262D-01 0.299D-01-0.223D+00-0.115D+00 Coeff: 0.128D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=4.88D-07 DE=-5.12D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.132988089718651 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.28D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.132988089718651 IErMin=14 ErrMin= 6.28D-09 ErrMax= 6.28D-09 EMaxC= 1.00D-01 BMatC= 7.44D-15 BMatP= 5.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04-0.871D-04 0.233D-03-0.389D-03-0.101D-03 0.438D-03 Coeff-Com: 0.359D-02-0.378D-02 0.832D-05-0.339D-03-0.688D-02-0.198D-02 Coeff-Com: -0.139D+00 0.115D+01 Coeff: 0.257D-04-0.871D-04 0.233D-03-0.389D-03-0.101D-03 0.438D-03 Coeff: 0.359D-02-0.378D-02 0.832D-05-0.339D-03-0.688D-02-0.198D-02 Coeff: -0.139D+00 0.115D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=7.98D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.50D-09 MaxDP=7.98D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.132988089719 A.U. after 15 cycles Convg = 0.4498D-08 -V/T = 1.0009 KE=-1.436136134560D+02 PE=-1.096236795880D+03 EE= 5.903360092665D+02 Leave Link 502 at Thu May 7 18:34:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:34:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 18:34:45 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7989400229 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 18:34:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.731D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 18:34:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:34:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.907649059690 Leave Link 401 at Thu May 7 18:34:46 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 18:34:48 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000001 CU -0.000001 UV -0.000001 TOTAL -230.570361 ITN= 1 MaxIt= 64 E= -230.5703586041 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703578700 DE= 7.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703542222 DE= 3.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703519551 DE= 2.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703506953 DE= 1.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5703499794 DE= 7.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5703495827 DE= 3.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5703493567 DE= 2.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5703492299 DE= 1.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5703491576 DE= 7.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5703491167 DE= 4.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5703490934 DE= 2.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5703490802 DE= 1.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5703490727 DE= 7.52D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5704187856 ( 3) 0.8285606 ( 29)-0.2407428 ( 2) 0.2256971 ( 12)-0.2195615 ( 26) 0.1768700 ( 7) 0.1479978 ( 14)-0.1374744 ( 55) 0.1052509 ( 66) 0.0830601 ( 13) 0.0799783 ( 40)-0.0650166 ( 110)-0.0640174 ( 8) 0.0630684 ( 75)-0.0617061 ( 5)-0.0514074 ( 124)-0.0503739 ( 44)-0.0488507 ( 60) 0.0413155 ( 103) 0.0388429 ( 57)-0.0377738 ( 24)-0.0370885 ( 119) 0.0363903 ( 74) 0.0348709 ( 10) 0.0340795 ( 34) 0.0334831 ( 50) 0.0327061 ( 17)-0.0320732 ( 72) 0.0299539 ( 30) 0.0294550 ( 22)-0.0290175 ( 67)-0.0285638 ( 35) 0.0269486 ( 27) 0.0262901 ( 79)-0.0256151 ( 51) 0.0253923 ( 98)-0.0238383 ( 83) 0.0236433 ( 73) 0.0227603 ( 28) 0.0226190 ( 158) 0.0225386 ( 92) 0.0222410 ( 157) 0.0220318 ( 108)-0.0216228 ( 143)-0.0210218 ( 88) 0.0209009 ( 149)-0.0208426 ( 146) 0.0205661 ( 36)-0.0204793 ( 135)-0.0203921 ( 107)-0.0203169 ( ( 2) EIGENVALUE -230.5703490684 ( 2) 0.8478704 ( 8) 0.2364123 ( 3)-0.2205116 ( 5)-0.1935490 ( 24)-0.1394797 ( 35) 0.1011721 ( 79)-0.0962713 ( 51) 0.0952488 ( 28) 0.0850426 ( 36)-0.0770054 ( 107)-0.0763246 ( 46) 0.0751081 ( 90)-0.0746044 ( 61)-0.0735763 ( 42) 0.0729745 ( 63) 0.0674967 ( 29) 0.0641183 ( 59)-0.0631047 ( 12) 0.0585271 ( 38) 0.0544624 ( 120)-0.0500964 ( 26)-0.0471127 ( 4)-0.0456930 ( 37)-0.0419473 ( 7)-0.0393829 ( 53) 0.0388777 ( 14) 0.0366308 ( 48)-0.0341641 ( 16)-0.0309721 ( 62)-0.0289872 ( 55)-0.0280211 ( 150)-0.0264011 ( 128) 0.0251403 ( 112) 0.0246595 ( 93) 0.0236818 ( 134)-0.0225384 ( 66)-0.0221142 ( 52) 0.0214405 ( 126) 0.0214147 ( 13)-0.0212887 ( 47)-0.0205854 ( 58)-0.0204803 ( 105)-0.0198046 ( 129)-0.0190336 ( 174) 0.0176992 ( 40) 0.0173078 ( 110) 0.0170390 ( 137) 0.0166408 ( 125)-0.0165791 ( 75) 0.0164245 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.182698D+01 2 0.189304D-02 0.192000D+01 3 -0.364003D+00 -0.585527D-01 0.988948D+00 4 0.117326D+00 0.304482D-02 -0.508332D+00 0.103219D+01 5 -0.158541D+00 0.233964D-01 -0.742751D-01 -0.311991D+00 0.139894D+00 6 0.596740D-01 0.539878D-03 -0.289923D-01 -0.496011D-01 -0.117056D-02 6 6 0.919804D-01 Density Matrix for State 1 1 2 3 4 5 1 0.174758D+01 2 -0.189299D-02 0.193699D+01 3 0.364004D+00 0.585527D-01 0.310401D+00 4 -0.117326D+00 -0.304482D-02 0.508332D+00 0.178123D+01 5 0.158541D+00 -0.233965D-01 0.742751D-01 0.311991D+00 0.150548D+00 6 -0.596740D-01 -0.539822D-03 0.289923D-01 0.496011D-01 0.117052D-02 6 6 0.732462D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.178728D+01 2 0.234474D-07 0.192850D+01 3 0.152802D-06 -0.273545D-07 0.649674D+00 4 0.262550D-07 0.206592D-08 0.118552D-06 0.140671D+01 5 -0.495957D-07 -0.488436D-07 -0.626560D-09 0.419608D-07 0.145221D+00 6 0.393235D-07 0.281002D-07 -0.201414D-08 -0.119345D-07 -0.188829D-07 6 6 0.826133D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 18:38:02 2009, MaxMem= 157286400 cpu: 190.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:38:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:38:02 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0000697 Derivative Coupling -0.0001220264 0.0005289998 -0.0007116627 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001198972 0.0021644649 -0.0017228777 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0318472993 0.0375420787 -0.0261219686 -0.0192659575 -0.0750466085 0.0020481481 0.0391769053 0.0186116797 0.0179689058 0.0209830451 0.0215096532 0.0473816797 0.0082407633 -0.0031137967 0.0004743092 -0.0128080080 -0.0404113286 -0.0015800252 0.0004450589 0.0037785046 -0.0057858914 -0.0002829492 0.0304686925 -0.0331515222 -0.0092555606 0.0035501926 0.0026291878 0.0048559256 0.0004174677 -0.0014282829 Unscaled Gradient Difference -0.0000087451 -0.0008831403 0.0005880473 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008379802 -0.0007876446 0.0033956337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0883931689 -0.0147204142 0.0724021265 0.0657409863 -0.0293049894 0.0265468510 -0.0222774150 -0.0013277170 -0.1435394341 -0.0166011979 0.0059335625 -0.0316335319 0.0139167061 -0.0155865209 0.0104082491 0.0226375625 0.0734367772 0.0284075002 0.0180997203 0.0071927233 -0.0169220866 0.0203492011 -0.0311017834 0.0386362106 0.0008097255 0.0025562536 0.0026606637 -0.0151113551 0.0045928931 0.0090497705 Gradient of iOther State 0.0001772500 0.0005437002 -0.0001985731 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006124665 -0.0002699758 -0.0022253101 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0907708507 -0.0032248833 -0.0519847978 -0.0490774426 0.0577387401 -0.0241560915 0.0026306885 -0.0068173784 0.1177022953 0.0055292701 -0.0144427421 0.0072820112 -0.0157102377 0.0149912366 -0.0093006031 -0.0142692220 -0.0468217279 -0.0241356640 -0.0160005924 -0.0079052028 0.0172343175 -0.0177974308 0.0141405331 -0.0194730738 0.0032423923 -0.0037450740 -0.0034515483 0.0111169404 -0.0041872258 -0.0072929624 Gradient of iVec State. 0.0001685049 -0.0003394401 0.0003894742 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002255137 -0.0010576204 0.0011703236 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0023776818 -0.0179452975 0.0204173287 0.0166635437 0.0284337507 0.0023907595 -0.0196467265 -0.0081450953 -0.0258371389 -0.0110719278 -0.0085091796 -0.0243515207 -0.0017935316 -0.0005952843 0.0011076459 0.0083683404 0.0266150494 0.0042718362 0.0020991279 -0.0007124795 0.0003122309 0.0025517704 -0.0169612503 0.0191631368 0.0040521179 -0.0011888204 -0.0007908846 -0.0039944147 0.0004056673 0.0017568081 The angle between DerCp and UGrDif has cos=-0.293 and it is: 1.868 rad or :107.02 degrees. The length**2 of DerCp is:0.0186 and GrDif is:0.0527 But the length of DerCp is:0.1362 and GrDif is:0.2296 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1362) and UGrDif(L=0.2296) is 107.02 degs Angle of Force (L=0.0725) and UGrDif(L=0.2296) is 50.40 degs Angle of Force (L=0.0725) and DerCp (L=0.1362) is 157.42 degs Projected Gradient of iVec State. 0.0001173033 -0.0000007294 0.0000098636 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000679004 -0.0000299257 0.0000013591 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000705218 0.0000140195 0.0000422731 0.0000718255 -0.0000226184 -0.0000961189 -0.0000287275 0.0000016171 0.0000596952 0.0000272864 -0.0000405531 -0.0000304044 -0.0000248709 0.0000455266 -0.0000082978 0.0000084632 -0.0000166877 -0.0000062026 -0.0000042666 -0.0000044113 -0.0000231409 -0.0001488322 0.0000422369 0.0000545730 -0.0000181737 0.0000090587 -0.0000010544 0.0000026140 0.0000024667 -0.0000025450 Projected Ivec Gradient: RMS= 0.00003 MAX= 0.00015 Leave Link 1003 at Thu May 7 18:39:07 2009, MaxMem= 157286400 cpu: 64.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.028433751 RMS 0.006616063 Leave Link 716 at Thu May 7 18:39:07 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 Thu May 7 18:39:08 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.448235616 ECS= 2.211794962 EG= 0.230185172 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.890215749 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1746375842 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 Thu May 7 18:39:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 18:39:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:39:11 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 Thu May 7 18:39:11 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=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213496764779166 DIIS: error= 1.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213496764779166 IErMin= 1 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 8.05D-07 BMatP= 8.05D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.22D-05 MaxDP=3.15D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213493499925463 Delta-E= -0.000003264854 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213493499925463 IErMin= 2 ErrMin= 6.81D-05 ErrMax= 6.81D-05 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 8.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D+00 0.163D+01 Coeff: -0.631D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=2.45D-04 DE=-3.26D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213492605514148 Delta-E= -0.000000894411 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213492605514148 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 5.43D-09 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D+00-0.846D+00 0.156D+01 Coeff: 0.286D+00-0.846D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.30D-05 DE=-8.94D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213492562619166 Delta-E= -0.000000042895 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213492562619166 IErMin= 4 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 5.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D+00 0.496D+00-0.103D+01 0.169D+01 Coeff: -0.164D+00 0.496D+00-0.103D+01 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=1.94D-05 DE=-4.29D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213492558027070 Delta-E= -0.000000004592 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213492558027070 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 9.09D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-01-0.198D+00 0.422D+00-0.914D+00 0.162D+01 Coeff: 0.650D-01-0.198D+00 0.422D+00-0.914D+00 0.162D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=1.39D-05 DE=-4.59D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213492555994790 Delta-E= -0.000000002032 Rises=F Damp=F DIIS: error= 8.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213492555994790 IErMin= 6 ErrMin= 8.00D-07 ErrMax= 8.00D-07 EMaxC= 1.00D-01 BMatC= 5.55D-11 BMatP= 9.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-01 0.890D-01-0.201D+00 0.635D+00-0.246D+01 0.297D+01 Coeff: -0.291D-01 0.890D-01-0.201D+00 0.635D+00-0.246D+01 0.297D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=2.54D-05 DE=-2.03D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213492553506200 Delta-E= -0.000000002489 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213492553506200 IErMin= 7 ErrMin= 5.53D-07 ErrMax= 5.53D-07 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 5.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-02 0.180D-01-0.364D-01-0.150D-01 0.780D+00-0.194D+01 Coeff-Com: 0.220D+01 Coeff: -0.596D-02 0.180D-01-0.364D-01-0.150D-01 0.780D+00-0.194D+01 Coeff: 0.220D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=2.30D-05 DE=-2.49D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213492552352818 Delta-E= -0.000000001153 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213492552352818 IErMin= 8 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 2.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-02 0.212D-01-0.432D-01 0.778D-01-0.872D-01 0.393D+00 Coeff-Com: -0.125D+01 0.190D+01 Coeff: -0.707D-02 0.212D-01-0.432D-01 0.778D-01-0.872D-01 0.393D+00 Coeff: -0.125D+01 0.190D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.22D-05 DE=-1.15D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213492552128130 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 8.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213492552128130 IErMin= 9 ErrMin= 8.88D-08 ErrMax= 8.88D-08 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 5.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.631D-02 0.138D-01-0.311D-01 0.720D-01-0.142D+00 Coeff-Com: 0.292D+00-0.643D+00 0.144D+01 Coeff: 0.205D-02-0.631D-02 0.138D-01-0.311D-01 0.720D-01-0.142D+00 Coeff: 0.292D+00-0.643D+00 0.144D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=2.76D-06 DE=-2.25D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213492552114218 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213492552114218 IErMin=10 ErrMin= 3.34D-08 ErrMax= 3.34D-08 EMaxC= 1.00D-01 BMatC= 9.01D-14 BMatP= 8.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.517D-03-0.130D-02 0.579D-02-0.290D-01 0.571D-01 Coeff-Com: -0.900D-01 0.175D+00-0.551D+00 0.143D+01 Coeff: -0.158D-03 0.517D-03-0.130D-02 0.579D-02-0.290D-01 0.571D-01 Coeff: -0.900D-01 0.175D+00-0.551D+00 0.143D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=6.07D-07 DE=-1.39D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213492552113479 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213492552113479 IErMin=11 ErrMin= 1.26D-08 ErrMax= 1.26D-08 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 9.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-03-0.603D-03 0.145D-02-0.446D-02 0.148D-01-0.251D-01 Coeff-Com: 0.442D-01-0.956D-01 0.274D+00-0.886D+00 0.168D+01 Coeff: 0.190D-03-0.603D-03 0.145D-02-0.446D-02 0.148D-01-0.251D-01 Coeff: 0.442D-01-0.956D-01 0.274D+00-0.886D+00 0.168D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=1.83D-07 DE=-7.39D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213492552113280 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.08D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213492552113280 IErMin=12 ErrMin= 3.08D-09 ErrMax= 3.08D-09 EMaxC= 1.00D-01 BMatC= 8.90D-16 BMatP= 1.09D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-04 0.234D-03-0.590D-03 0.201D-02-0.705D-02 0.116D-01 Coeff-Com: -0.182D-01 0.395D-01-0.122D+00 0.406D+00-0.981D+00 0.167D+01 Coeff: -0.728D-04 0.234D-03-0.590D-03 0.201D-02-0.705D-02 0.116D-01 Coeff: -0.182D-01 0.395D-01-0.122D+00 0.406D+00-0.981D+00 0.167D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.71D-09 MaxDP=4.56D-08 DE=-1.99D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=7.71D-09 MaxDP=4.56D-08 DE=-1.99D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213492552113 A.U. after 13 cycles Convg = 0.7715D-08 -V/T = 1.0043 KE=-4.945172120518D+01 PE=-1.700166121490D+02 EE= 9.950718832207D+01 Leave Link 502 at Thu May 7 18:39:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:39:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213492552113 ONIOM: gridpoint 2 method: high system: model energy: -230.570349068434 ONIOM: gridpoint 3 method: low system: real energy: 0.132988089719 ONIOM: extrapolated energy = -230.650853530829 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1366) and UGrDif(L=0.2299) is 107.16 degs Angle of Force (L=0.0727) and UGrDif(L=0.2299) is 50.33 degs Angle of Force (L=0.0727) and DerCp (L=0.1366) is 157.48 degs Conical Intersection: SCoef= 0.00060652 EDif= -0.00006972 (' Scaled Projected Gradient of iVec State. ') 0.0000849044 -0.0000009070 0.0000073752 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000495300 -0.0000219198 0.0000024558 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001096321 -0.0000011694 0.0000872693 0.0001121256 -0.0000461097 -0.0000791959 -0.0000402264 0.0000020074 -0.0000298888 0.0000181748 -0.0000353794 -0.0000472776 -0.0000155256 0.0000354642 -0.0000016844 0.0000219323 0.0000270818 0.0000116573 0.0000072087 0.0000003869 -0.0000342244 -0.0001035971 0.0000242363 0.0000796281 -0.0000182733 0.0000109099 0.0000008019 -0.0000066213 0.0000053988 0.0000030835 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:39:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084904 0.000000907 -0.000007375 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.000049530 0.000021920 -0.000002456 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000109632 0.000001169 -0.000087269 32 6 -0.000112126 0.000046110 0.000079196 33 6 0.000040226 -0.000002007 0.000029889 34 6 -0.000018175 0.000035379 0.000047278 35 1 0.000015526 -0.000035464 0.000001684 36 6 -0.000021932 -0.000027082 -0.000011657 37 1 -0.000007209 -0.000000387 0.000034224 38 6 0.000103597 -0.000024236 -0.000079628 39 1 0.000018273 -0.000010910 -0.000000802 40 1 0.000006621 -0.000005399 -0.000003084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112126 RMS 0.000025725 Leave Link 716 at Thu May 7 18:39:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074180 RMS 0.000011106 Search for a local minimum. Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 Eigenvalues --- 0.00350 0.00577 0.00701 0.00745 0.00804 Eigenvalues --- 0.00856 0.01002 0.01097 0.01268 0.01306 Eigenvalues --- 0.01469 0.01622 0.01843 0.01871 0.02274 Eigenvalues --- 0.02401 0.03216 0.03380 0.03587 0.03853 Eigenvalues --- 0.03946 0.04023 0.04254 0.04440 0.04784 Eigenvalues --- 0.04954 0.05042 0.05093 0.05158 0.05169 Eigenvalues --- 0.05180 0.05219 0.05422 0.05769 0.06478 Eigenvalues --- 0.06845 0.07247 0.07558 0.07919 0.08009 Eigenvalues --- 0.08087 0.08107 0.08326 0.08404 0.08570 Eigenvalues --- 0.08684 0.08961 0.09164 0.09994 0.10784 Eigenvalues --- 0.11269 0.11948 0.11998 0.12155 0.12194 Eigenvalues --- 0.12375 0.12432 0.12738 0.14184 0.15388 Eigenvalues --- 0.15639 0.15971 0.16018 0.16150 0.18549 Eigenvalues --- 0.20370 0.21831 0.21887 0.21896 0.21917 Eigenvalues --- 0.21941 0.23923 0.26322 0.27220 0.29567 Eigenvalues --- 0.29752 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31311 0.31314 0.31322 Eigenvalues --- 0.31325 0.31327 0.31339 0.31341 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31546 0.31747 0.31994 Eigenvalues --- 0.32050 0.32467 0.32837 0.33175 0.33628 Eigenvalues --- 0.34421 0.36304 0.36521 0.36792 0.37031 Eigenvalues --- 0.39843 0.39994 0.53254 0.542181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 63.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061795 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84928 0.00000 0.00000 -0.00001 -0.00001 2.84927 R4 2.80332 0.00003 0.00000 0.00010 0.00010 2.80342 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.82991 0.00000 0.00000 0.00003 0.00003 2.82994 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80801 0.00001 0.00000 0.00005 0.00005 2.80806 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84523 0.00000 0.00000 0.00003 0.00003 2.84526 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R16 2.82319 0.00001 0.00000 0.00006 0.00006 2.82325 R17 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.83976 0.00000 0.00000 0.00003 0.00003 2.83978 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.81446 0.00001 0.00000 0.00004 0.00004 2.81450 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.83836 0.00000 0.00000 0.00003 0.00003 2.83839 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88221 0.00000 0.00000 -0.00002 -0.00002 2.88218 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.80762 -0.00002 0.00000 0.00011 0.00011 2.80772 R32 2.74759 0.00007 0.00000 0.00012 0.00012 2.74771 R33 2.74786 -0.00004 0.00000 -0.00008 -0.00008 2.74778 R34 2.77089 0.00000 0.00000 0.00005 0.00005 2.77094 R35 2.03541 -0.00001 0.00000 -0.00001 -0.00001 2.03540 R36 2.77080 0.00004 0.00000 0.00018 0.00018 2.77097 R37 2.03538 0.00000 0.00000 0.00001 0.00001 2.03539 R38 2.63553 0.00006 0.00000 0.00004 0.00004 2.63557 R39 2.02928 0.00001 0.00000 0.00001 0.00001 2.02929 R40 2.63569 -0.00001 0.00000 -0.00003 -0.00003 2.63566 R41 2.02929 0.00000 0.00000 -0.00001 -0.00001 2.02929 A1 1.88334 0.00000 0.00000 0.00005 0.00005 1.88339 A2 1.85286 0.00001 0.00000 0.00002 0.00002 1.85288 A3 1.91728 0.00000 0.00000 -0.00001 -0.00001 1.91727 A4 1.89360 0.00000 0.00000 0.00013 0.00013 1.89373 A5 1.87421 0.00001 0.00000 0.00015 0.00015 1.87436 A6 2.03766 -0.00002 0.00000 -0.00032 -0.00032 2.03734 A7 1.90064 0.00000 0.00000 -0.00005 -0.00005 1.90059 A8 1.91161 0.00000 0.00000 0.00010 0.00010 1.91171 A9 1.92289 -0.00001 0.00000 -0.00010 -0.00010 1.92279 A10 1.88158 0.00000 0.00000 0.00002 0.00002 1.88159 A11 1.94951 0.00000 0.00000 -0.00007 -0.00007 1.94944 A12 1.89695 0.00001 0.00000 0.00011 0.00011 1.89706 A13 1.91134 0.00000 0.00000 -0.00001 -0.00001 1.91132 A14 1.90089 0.00000 0.00000 0.00001 0.00001 1.90090 A15 1.96834 -0.00001 0.00000 0.00000 0.00000 1.96834 A16 1.87415 0.00000 0.00000 0.00000 0.00000 1.87415 A17 1.89588 0.00000 0.00000 -0.00004 -0.00004 1.89584 A18 1.91094 0.00000 0.00000 0.00004 0.00004 1.91098 A19 1.91564 0.00000 0.00000 0.00001 0.00001 1.91565 A20 1.89017 0.00000 0.00000 -0.00002 -0.00002 1.89015 A21 1.97967 0.00001 0.00000 0.00003 0.00003 1.97970 A22 1.85792 0.00000 0.00000 -0.00001 -0.00001 1.85791 A23 1.93282 0.00000 0.00000 0.00000 0.00000 1.93283 A24 1.88281 0.00000 0.00000 -0.00002 -0.00002 1.88279 A25 1.91621 0.00000 0.00000 -0.00008 -0.00008 1.91613 A26 1.93974 0.00000 0.00000 0.00002 0.00002 1.93976 A27 1.91583 0.00001 0.00000 0.00013 0.00013 1.91596 A28 1.84963 0.00000 0.00000 -0.00002 -0.00002 1.84961 A29 1.90686 0.00000 0.00000 -0.00006 -0.00006 1.90680 A30 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A31 1.93221 0.00000 0.00000 -0.00007 -0.00007 1.93214 A32 1.91588 0.00000 0.00000 0.00002 0.00002 1.91590 A33 1.90384 0.00001 0.00000 0.00011 0.00011 1.90395 A34 1.84841 0.00000 0.00000 -0.00002 -0.00002 1.84839 A35 1.93469 0.00000 0.00000 -0.00008 -0.00008 1.93461 A36 1.92847 0.00000 0.00000 0.00003 0.00003 1.92850 A37 1.92119 0.00000 0.00000 -0.00001 -0.00001 1.92118 A38 1.91002 0.00000 0.00000 -0.00001 -0.00001 1.91001 A39 1.94272 0.00000 0.00000 0.00006 0.00006 1.94278 A40 1.86813 0.00000 0.00000 -0.00001 -0.00001 1.86812 A41 1.90161 0.00000 0.00000 0.00001 0.00001 1.90161 A42 1.91869 0.00000 0.00000 -0.00003 -0.00003 1.91866 A43 1.91260 0.00000 0.00000 0.00006 0.00006 1.91266 A44 1.90391 0.00000 0.00000 -0.00005 -0.00005 1.90386 A45 1.95230 0.00000 0.00000 -0.00002 -0.00002 1.95227 A46 1.87218 0.00000 0.00000 0.00000 0.00000 1.87219 A47 1.91327 0.00000 0.00000 0.00004 0.00004 1.91331 A48 1.90781 0.00000 0.00000 -0.00003 -0.00003 1.90778 A49 1.92038 0.00000 0.00000 -0.00006 -0.00006 1.92032 A50 1.88505 0.00000 0.00000 0.00014 0.00014 1.88519 A51 2.02524 -0.00001 0.00000 -0.00016 -0.00016 2.02508 A52 1.86729 0.00000 0.00000 0.00003 0.00003 1.86731 A53 1.88659 0.00000 0.00000 -0.00005 -0.00005 1.88653 A54 1.87276 0.00000 0.00000 0.00013 0.00013 1.87289 A55 1.81734 0.00001 0.00000 0.00012 0.00012 1.81747 A56 1.91405 0.00001 0.00000 0.00002 0.00002 1.91407 A57 1.80263 -0.00002 0.00000 -0.00040 -0.00040 1.80223 A58 1.87961 0.00000 0.00000 0.00007 0.00007 1.87968 A59 2.12465 0.00001 0.00000 0.00016 0.00016 2.12481 A60 1.91510 0.00000 0.00000 0.00001 0.00001 1.91511 A61 2.09130 -0.00001 0.00000 -0.00062 -0.00062 2.09068 A62 2.09167 -0.00002 0.00000 -0.00071 -0.00071 2.09097 A63 1.45319 -0.00001 0.00000 -0.00015 -0.00015 1.45304 A64 2.10405 -0.00003 0.00000 -0.00002 -0.00002 2.10403 A65 2.09244 0.00003 0.00000 0.00008 0.00008 2.09251 A66 2.08292 -0.00001 0.00000 -0.00016 -0.00016 2.08276 A67 2.10394 0.00001 0.00000 0.00014 0.00014 2.10408 A68 2.09266 -0.00002 0.00000 -0.00009 -0.00009 2.09257 A69 2.08269 0.00001 0.00000 0.00002 0.00002 2.08271 A70 2.01719 0.00001 0.00000 0.00003 0.00003 2.01722 A71 2.10564 -0.00001 0.00000 -0.00008 -0.00008 2.10556 A72 2.15836 0.00000 0.00000 0.00007 0.00007 2.15842 A73 2.01730 0.00001 0.00000 -0.00003 -0.00003 2.01727 A74 2.10557 0.00000 0.00000 -0.00002 -0.00002 2.10554 A75 2.15835 -0.00001 0.00000 0.00005 0.00005 2.15840 A76 2.15478 0.00002 0.00000 0.00004 0.00004 2.15482 A77 2.15507 0.00000 0.00000 -0.00001 -0.00001 2.15506 A78 1.97186 -0.00002 0.00000 -0.00006 -0.00006 1.97180 D1 3.05955 0.00000 0.00000 -0.00031 -0.00031 3.05924 D2 1.00584 0.00000 0.00000 -0.00035 -0.00035 1.00548 D3 -1.07989 0.00000 0.00000 -0.00049 -0.00049 -1.08038 D4 1.03927 0.00000 0.00000 -0.00044 -0.00044 1.03883 D5 -1.01444 0.00000 0.00000 -0.00048 -0.00048 -1.01493 D6 -3.10017 -0.00001 0.00000 -0.00062 -0.00062 -3.10079 D7 -1.08002 0.00000 0.00000 -0.00052 -0.00052 -1.08054 D8 -3.13374 0.00000 0.00000 -0.00056 -0.00056 -3.13430 D9 1.06372 -0.00001 0.00000 -0.00070 -0.00070 1.06302 D10 0.26665 -0.00002 0.00000 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0.00020 1.29107 D48 -2.87700 0.00000 0.00000 0.00032 0.00032 -2.87668 D49 1.28819 0.00000 0.00000 0.00019 0.00019 1.28838 D50 -2.96053 0.00000 0.00000 0.00014 0.00014 -2.96038 D51 -0.84520 0.00000 0.00000 0.00026 0.00026 -0.84494 D52 -0.55116 0.00000 0.00000 -0.00019 -0.00019 -0.55135 D53 1.49733 0.00000 0.00000 -0.00021 -0.00021 1.49712 D54 -2.66152 0.00000 0.00000 -0.00023 -0.00023 -2.66175 D55 -2.68306 0.00000 0.00000 -0.00013 -0.00013 -2.68319 D56 -0.63457 0.00000 0.00000 -0.00015 -0.00015 -0.63472 D57 1.48976 0.00000 0.00000 -0.00016 -0.00016 1.48960 D58 1.55648 0.00000 0.00000 -0.00008 -0.00008 1.55640 D59 -2.67822 0.00000 0.00000 -0.00010 -0.00010 -2.67832 D60 -0.55389 0.00000 0.00000 -0.00011 -0.00011 -0.55400 D61 -1.12864 0.00000 0.00000 -0.00002 -0.00002 -1.12866 D62 0.91621 0.00000 0.00000 -0.00001 -0.00001 0.91620 D63 3.02896 0.00000 0.00000 -0.00009 -0.00009 3.02887 D64 3.03274 0.00000 0.00000 -0.00004 -0.00004 3.03270 D65 -1.20559 0.00000 0.00000 -0.00004 -0.00004 -1.20563 D66 0.90716 0.00000 0.00000 -0.00012 -0.00012 0.90703 D67 0.99064 0.00000 0.00000 -0.00002 -0.00002 0.99062 D68 3.03549 0.00000 0.00000 -0.00001 -0.00001 3.03548 D69 -1.13494 0.00000 0.00000 -0.00010 -0.00010 -1.13504 D70 0.50783 0.00000 0.00000 0.00030 0.00030 0.50813 D71 2.54034 0.00000 0.00000 0.00038 0.00038 2.54071 D72 -1.64056 0.00000 0.00000 0.00055 0.00055 -1.64002 D73 -1.61737 0.00000 0.00000 0.00021 0.00021 -1.61716 D74 0.41513 0.00000 0.00000 0.00029 0.00029 0.41542 D75 2.51742 0.00000 0.00000 0.00046 0.00046 2.51788 D76 2.61832 0.00000 0.00000 0.00020 0.00020 2.61852 D77 -1.63236 0.00000 0.00000 0.00028 0.00028 -1.63208 D78 0.46993 0.00000 0.00000 0.00045 0.00045 0.47038 D79 3.11726 0.00000 0.00000 -0.00094 -0.00094 3.11632 D80 -1.15864 0.00000 0.00000 -0.00078 -0.00078 -1.15942 D81 0.88193 0.00000 0.00000 -0.00098 -0.00098 0.88095 D82 0.95129 0.00000 0.00000 -0.00069 -0.00069 0.95060 D83 2.95858 0.00000 0.00000 -0.00054 -0.00054 2.95804 D84 -1.28404 0.00000 0.00000 -0.00073 -0.00073 -1.28477 D85 -1.05703 0.00000 0.00000 -0.00076 -0.00076 -1.05779 D86 0.95026 0.00000 0.00000 -0.00061 -0.00061 0.94965 D87 2.99082 0.00000 0.00000 -0.00080 -0.00080 2.99002 D88 1.59697 0.00001 0.00000 0.00124 0.00124 1.59821 D89 -2.94158 -0.00002 0.00000 0.00013 0.00013 -2.94145 D90 -0.43036 0.00002 0.00000 0.00131 0.00131 -0.42905 D91 1.31427 -0.00001 0.00000 0.00020 0.00020 1.31448 D92 -2.64639 0.00001 0.00000 0.00105 0.00105 -2.64534 D93 -0.90176 -0.00002 0.00000 -0.00005 -0.00005 -0.90181 D94 -2.92791 -0.00002 0.00000 -0.00095 -0.00095 -2.92886 D95 0.11966 -0.00004 0.00000 -0.00218 -0.00218 0.11748 D96 1.24944 0.00000 0.00000 0.00010 0.00010 1.24954 D97 -1.98617 -0.00001 0.00000 -0.00114 -0.00114 -1.98731 D98 2.92847 0.00000 0.00000 0.00096 0.00096 2.92942 D99 -0.11778 0.00000 0.00000 0.00016 0.00016 -0.11762 D100 -1.24925 -0.00002 0.00000 -0.00001 -0.00001 -1.24926 D101 1.98769 -0.00002 0.00000 -0.00080 -0.00080 1.98689 D102 -0.73008 -0.00001 0.00000 -0.00022 -0.00022 -0.73030 D103 2.47695 0.00000 0.00000 -0.00054 -0.00054 2.47641 D104 2.50502 0.00001 0.00000 0.00100 0.00100 2.50602 D105 -0.57113 0.00001 0.00000 0.00067 0.00067 -0.57046 D106 0.72985 0.00001 0.00000 -0.00006 -0.00006 0.72979 D107 -2.47667 0.00001 0.00000 -0.00013 -0.00013 -2.47680 D108 -2.50655 0.00002 0.00000 0.00073 0.00073 -2.50583 D109 0.57011 0.00001 0.00000 0.00065 0.00065 0.57076 D110 3.07672 0.00004 0.00000 0.00068 0.00068 3.07740 D111 -0.12148 0.00001 0.00000 0.00007 0.00007 -0.12141 D112 -0.13252 0.00003 0.00000 0.00101 0.00101 -0.13151 D113 2.95247 0.00001 0.00000 0.00040 0.00040 2.95287 D114 -3.07670 -0.00002 0.00000 -0.00051 -0.00051 -3.07721 D115 0.12151 0.00001 0.00000 0.00009 0.00009 0.12160 D116 0.13202 -0.00001 0.00000 -0.00043 -0.00043 0.13158 D117 -2.95296 0.00001 0.00000 0.00017 0.00017 -2.95279 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002317 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-2.129045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 18:39:16 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553213 4.523691 1.316756 2 1 0 2.221149 3.658116 1.952290 3 1 0 1.640965 4.963775 0.827773 4 6 0 3.437551 3.941320 0.243373 5 1 0 3.726603 4.756746 -0.471389 6 1 0 2.866688 3.165731 -0.333336 7 6 0 4.639020 3.293570 0.859428 8 1 0 4.373176 2.901591 1.876946 9 1 0 4.941202 2.415399 0.230509 10 6 0 5.788702 4.225166 0.995245 11 1 0 5.469007 5.143866 1.559809 12 1 0 6.085815 4.569775 -0.030161 13 6 0 6.995744 3.596546 1.639345 14 1 0 7.505225 2.916054 0.907864 15 1 0 6.700632 2.950788 2.507880 16 6 0 7.951310 4.661388 2.069509 17 1 0 8.967244 4.227764 2.263093 18 1 0 8.087553 5.406110 1.241539 19 6 0 7.414227 5.335568 3.300476 20 1 0 6.289743 5.336843 3.280439 21 1 0 7.726062 4.756615 4.209285 22 6 0 7.897842 6.740508 3.402866 23 1 0 9.011228 6.745994 3.538272 24 1 0 7.676492 7.275761 2.441507 25 6 0 7.247652 7.474177 4.540856 26 1 0 6.975537 6.753710 5.357111 27 1 0 8.001215 8.186784 4.970133 28 6 0 6.004202 8.285105 4.190968 29 1 0 5.673349 8.718737 5.174621 30 1 0 6.287020 9.140079 3.518522 31 6 0 5.164120 7.314892 3.442301 32 6 0 4.189983 6.503130 4.153845 33 6 0 3.992151 7.781164 2.718847 34 6 0 3.544420 5.364060 3.493652 35 1 0 4.003117 6.682316 5.199356 36 6 0 3.305957 6.902787 1.766096 37 1 0 3.674162 8.805705 2.815318 38 6 0 3.149464 5.578030 2.173286 39 1 0 3.345022 4.458572 4.035399 40 1 0 2.905304 7.295418 0.850411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124006 0.000000 3 H 1.124711 1.818213 0.000000 4 C 1.507766 2.116656 2.148176 0.000000 5 H 2.151423 3.057384 2.465881 1.122210 0.000000 6 H 2.159890 2.425541 2.466482 1.122505 1.813792 7 C 2.464333 2.678309 3.432043 1.497541 2.178179 8 H 2.501457 2.282373 3.580272 2.150579 3.061754 9 H 3.365608 3.450734 4.212186 2.142328 2.729436 10 C 3.265100 3.736966 4.216316 2.484712 2.585701 11 H 2.990911 3.593059 3.901566 2.702948 2.703997 12 H 3.780950 4.438116 4.544005 2.735521 2.407389 13 C 4.549698 4.785236 5.585842 3.837753 4.060609 14 H 5.222463 5.437182 6.212015 4.247198 4.423627 15 H 4.592808 4.568890 5.698693 4.093512 4.580653 16 C 5.452068 5.818508 6.438462 4.922122 4.930862 17 H 6.490218 6.777234 7.501748 5.893965 5.934774 18 H 5.604752 6.162414 6.474980 4.976390 4.730083 19 C 5.312603 5.621344 6.291506 5.206127 5.306653 20 H 4.298713 4.597343 5.269335 4.393888 4.580657 21 H 5.931218 6.050189 6.964621 5.897837 6.156654 22 C 6.150707 6.620435 6.995456 6.141013 6.028632 23 H 7.181903 7.625975 8.052570 7.056091 6.925442 24 H 5.923423 6.564103 6.661606 5.823994 5.516522 25 C 6.413887 6.821196 7.178025 6.742870 6.701105 26 H 6.391745 6.616623 7.223325 6.824748 6.965260 27 H 7.513065 7.938852 8.246194 7.822611 7.723188 28 C 5.858213 6.382178 6.432741 6.406221 6.274898 29 H 6.497445 6.921776 7.018187 7.220783 7.166912 30 H 6.332467 7.002593 6.802020 6.772973 6.456681 31 C 4.373281 4.924756 4.977563 4.959351 4.891578 32 C 3.827045 4.100885 4.464288 4.735062 4.965619 33 C 3.827210 4.552316 4.128186 4.602168 4.404001 34 C 2.535270 2.652751 3.300043 3.549637 4.015417 35 H 4.672951 4.781698 5.257745 5.691633 5.995134 36 C 2.535474 3.426275 2.722575 3.332609 3.128701 37 H 4.673100 5.417909 4.779608 5.507552 5.215291 38 C 1.483506 2.143986 2.112648 2.546836 2.828763 39 H 2.832353 2.498632 3.667138 3.828259 4.532731 40 H 2.832652 3.861627 2.652475 3.449891 2.977673 6 7 8 9 10 6 H 0.000000 7 C 2.140137 0.000000 8 H 2.687866 1.122347 0.000000 9 H 2.276955 1.121623 1.808256 0.000000 10 C 3.380192 1.485963 2.129075 2.139704 0.000000 11 H 3.777443 2.145462 2.515793 3.080608 1.124699 12 H 3.525058 2.124449 3.058272 2.453451 1.121824 13 C 4.596322 2.500843 2.723469 2.757004 1.505649 14 H 4.808216 2.891367 3.278576 2.698830 2.160523 15 H 4.776802 2.661793 2.411959 2.927227 2.178008 16 C 5.819281 3.782392 3.992118 4.181762 2.453814 17 H 6.714622 4.645054 4.797219 4.860564 3.422072 18 H 5.895503 4.062169 4.524705 4.457136 2.596152 19 C 6.212318 4.222588 4.147128 4.905908 3.031404 20 H 5.430507 3.572275 3.401981 4.433450 2.590170 21 H 6.839578 4.784545 4.485840 5.391419 3.790231 22 C 7.214621 5.382415 5.430377 6.124716 4.070879 23 H 8.097098 6.181557 6.249077 6.801505 4.817285 24 H 6.908423 5.252338 5.510353 5.999454 3.868017 25 C 7.843041 6.151045 6.022256 7.034916 5.025531 26 H 7.882729 6.136859 5.807121 7.017229 5.179574 27 H 8.927549 7.221205 7.117847 8.070725 6.032360 28 C 7.518066 6.154536 6.082530 7.160214 5.171286 29 H 8.309682 7.008792 6.812071 8.044399 6.137807 30 H 7.888493 6.630864 6.728767 7.605497 5.547217 31 C 6.062109 4.808118 4.749017 5.862622 3.990563 32 C 5.746663 4.621266 4.264847 5.715457 4.209725 33 C 5.646655 4.900446 4.966308 5.990322 4.340912 34 C 4.465178 3.524800 3.060120 4.614511 3.546255 35 H 6.653460 5.542829 5.046706 6.616346 5.186565 36 C 4.308846 3.952916 4.142561 5.016842 3.732009 37 H 6.509635 5.927908 6.018948 7.008755 5.363328 38 C 3.490315 3.027169 2.957806 4.121522 3.191175 39 H 4.581057 3.621940 2.853106 4.604295 3.907504 40 H 4.296168 4.361265 4.744907 5.323884 4.214429 11 12 13 14 15 11 H 0.000000 12 H 1.799455 0.000000 13 C 2.175190 2.135977 0.000000 14 H 3.087776 2.372638 1.121475 0.000000 15 H 2.687997 3.072584 1.121806 1.791265 0.000000 16 C 2.579614 2.810174 1.493999 2.143502 2.163912 17 H 3.683954 3.698462 2.162015 2.386363 2.613067 18 H 2.650821 2.514684 2.150539 2.578920 3.091242 19 C 2.617356 3.666642 2.441041 3.403957 2.612394 20 H 1.916094 3.404417 2.494045 3.600935 2.541444 21 H 3.501997 4.549530 2.912682 3.786267 2.684640 22 C 3.441710 4.447607 3.715950 4.583191 4.073855 23 H 4.362162 5.101734 4.193700 4.884213 4.561157 24 H 3.193017 3.995217 3.826683 4.624764 4.434196 25 C 4.180977 5.538918 4.849561 5.834506 4.989315 26 H 4.390983 5.880806 4.877487 5.899489 4.759821 27 H 5.225107 6.461769 5.759810 6.672978 5.930418 28 C 4.132411 5.623902 5.429229 6.469819 5.636731 29 H 5.088058 6.668866 6.362684 7.431832 6.437084 30 H 4.524978 5.789760 5.896130 6.858429 6.284886 31 C 2.889652 4.521414 4.520132 5.590521 4.720108 32 C 3.195704 4.983769 4.758492 5.864669 4.650989 33 C 3.237254 4.717361 5.262881 6.268225 5.541922 34 C 2.737201 4.416655 4.298163 5.326070 4.093569 35 H 4.214495 6.012347 5.581351 6.698239 5.333379 36 C 2.795558 4.049332 4.955989 5.853585 5.262353 37 H 4.266948 5.644105 6.288971 7.280345 6.598037 38 C 2.438264 3.807087 4.359500 5.259284 4.430028 39 H 3.333089 4.904395 4.451061 5.428456 3.983321 40 H 3.421257 4.280209 5.570976 6.351489 6.002293 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121921 1.790511 0.000000 19 C 1.502749 2.171464 2.167386 0.000000 20 H 2.164115 3.071492 2.719197 1.124663 0.000000 21 H 2.153705 2.368096 3.059418 1.121768 1.806220 22 C 2.470515 2.959153 2.547144 1.489370 2.138047 23 H 2.761571 2.823030 2.814862 2.143889 3.075494 24 H 2.654968 3.314839 2.259312 2.137980 2.527109 25 C 3.809787 4.322546 3.983444 2.477890 2.659781 26 H 4.017247 4.463210 4.471078 2.536400 2.605838 27 H 4.565581 4.892353 4.652098 3.355852 3.729124 28 C 4.628515 5.381296 4.618236 3.388351 3.098846 29 H 5.594007 6.284551 5.680758 4.241334 3.924930 30 H 4.992812 5.735027 4.729597 3.973971 3.810681 31 C 4.085838 5.038318 4.127137 3.000137 2.281645 32 C 4.678040 5.619116 4.987588 3.533722 2.555789 33 C 5.082281 6.130735 4.959398 4.246155 3.401326 34 C 4.684294 5.675603 5.070882 3.874731 2.753725 35 H 5.428474 6.268097 5.828863 4.129789 3.274325 36 C 5.166743 6.281156 5.037743 4.657078 3.694373 37 H 6.002132 7.019916 5.788959 5.124970 4.369280 38 C 4.889655 5.973094 5.028164 4.417867 3.338460 39 H 5.012360 5.899469 5.585256 4.227017 3.164287 40 H 5.821211 6.939258 5.529753 5.493107 4.603855 21 22 23 24 25 21 H 0.000000 22 C 2.148407 0.000000 23 H 2.461613 1.121602 0.000000 24 H 3.077921 1.122365 1.806950 0.000000 25 C 2.779202 1.502011 2.155371 2.151868 0.000000 26 H 2.422639 2.160994 2.729885 3.043784 1.122226 27 H 3.524296 2.135117 2.268530 2.707279 1.122473 28 C 3.926243 2.567637 3.440506 2.622202 1.525187 29 H 4.565515 3.464228 4.208419 3.683025 2.104523 30 H 4.665057 2.892415 3.626753 2.562474 2.177891 31 C 3.700892 2.793691 3.890128 2.704650 2.360784 32 C 3.944268 3.790586 4.866448 3.960404 3.231416 33 C 5.031043 4.099423 5.189813 3.729170 3.743293 34 C 4.285703 4.566743 5.638947 4.672861 4.388981 35 H 4.306843 4.289481 5.276783 4.631586 3.404067 36 C 5.487491 4.877577 5.976228 4.438115 4.854146 37 H 5.895437 4.738114 5.766224 4.301059 4.185723 38 C 5.075950 5.040865 6.130873 4.842335 5.098618 39 H 4.394608 5.131813 6.130687 5.407280 4.957810 40 H 6.400568 5.634572 6.693936 5.029534 5.701520 26 27 28 29 30 26 H 0.000000 27 H 1.804292 0.000000 28 C 2.156050 2.145886 0.000000 29 H 2.364388 2.396612 1.124755 0.000000 30 H 3.090182 2.440166 1.123900 1.815705 0.000000 31 C 2.694931 3.338199 1.485784 2.287144 2.144300 32 C 3.044659 4.245763 2.543266 2.855043 3.428513 33 C 4.112990 4.615778 2.543510 3.120304 2.784341 34 C 4.144414 5.478210 3.881917 4.314146 4.666990 35 H 2.977460 4.277938 2.755017 2.633875 3.752602 36 C 5.136480 5.827517 3.882182 4.529930 4.118642 37 H 4.644403 4.873364 2.755454 3.093643 2.726414 38 C 5.114470 6.177980 4.421406 5.024147 4.933773 39 H 4.493909 6.037667 4.662381 4.986777 5.553290 40 H 6.096769 6.613241 4.662829 5.327918 4.685894 31 32 33 34 35 31 C 0.000000 32 C 1.454027 0.000000 33 C 1.454065 1.931768 0.000000 34 C 2.536101 1.466318 2.577436 0.000000 35 H 2.198937 1.077089 2.713027 2.204003 0.000000 36 C 2.536191 2.577319 1.466337 2.325725 3.510259 37 H 2.199001 2.712854 1.077084 3.510255 3.209460 38 C 2.947190 2.420972 2.421065 1.394683 3.332458 39 H 3.437943 2.215448 3.632038 1.073852 2.594788 40 H 3.438099 3.631914 2.215455 3.335467 4.527076 36 37 38 39 40 36 C 0.000000 37 H 2.203983 0.000000 38 C 1.394731 3.332477 0.000000 39 H 3.335483 4.527085 2.181489 0.000000 40 H 1.073854 2.594797 2.181521 4.287796 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6852628 0.4851407 0.3195275 Leave Link 202 at Thu May 7 18:39:19 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 Thu May 7 18:39:19 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= 554.937993651 ECS= 6.563304546 EG= 0.729270921 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.230569117 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.6704206258 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 Thu May 7 18:39:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 18:39:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:39:19 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 Thu May 7 18:39:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.133100760543698 DIIS: error= 8.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.133100760543698 IErMin= 1 ErrMin= 8.79D-05 ErrMax= 8.79D-05 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.21D-05 MaxDP=1.54D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.133099611755142 Delta-E= -0.000001148789 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.133099611755142 IErMin= 2 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D+00 0.152D+01 Coeff: -0.517D+00 0.152D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.91D-06 MaxDP=1.01D-04 DE=-1.15D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.133099374005383 Delta-E= -0.000000237750 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.133099374005383 IErMin= 3 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D+00-0.622D+00 0.144D+01 Coeff: 0.178D+00-0.622D+00 0.144D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.86D-05 DE=-2.38D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.133099364696136 Delta-E= -0.000000009309 Rises=F Damp=F DIIS: error= 7.72D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.133099364696136 IErMin= 4 ErrMin= 7.72D-07 ErrMax= 7.72D-07 EMaxC= 1.00D-01 BMatC= 7.42D-11 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-01 0.294D+00-0.775D+00 0.156D+01 Coeff: -0.820D-01 0.294D+00-0.775D+00 0.156D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=7.33D-06 DE=-9.31D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.133099363955125 Delta-E= -0.000000000741 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.133099363955125 IErMin= 5 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 7.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-01-0.923D-01 0.262D+00-0.833D+00 0.164D+01 Coeff: 0.253D-01-0.923D-01 0.262D+00-0.833D+00 0.164D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=4.40D-06 DE=-7.41D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.133099363772203 Delta-E= -0.000000000183 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.133099363772203 IErMin= 6 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.960D-02-0.312D-01 0.182D+00-0.707D+00 0.155D+01 Coeff: -0.255D-02 0.960D-02-0.312D-01 0.182D+00-0.707D+00 0.155D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.35D-06 DE=-1.83D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.133099363700012 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.133099363700012 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 3.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.764D-02-0.208D-01 0.547D-01-0.386D-01-0.627D+00 Coeff-Com: 0.163D+01 Coeff: -0.208D-02 0.764D-02-0.208D-01 0.547D-01-0.386D-01-0.627D+00 Coeff: 0.163D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.37D-06 DE=-7.22D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.133099363648285 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.133099363648285 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.140D-02 0.315D-02-0.714D-02 0.446D-01-0.204D+00 Coeff-Com: -0.572D+00 0.174D+01 Coeff: 0.425D-03-0.140D-02 0.315D-02-0.714D-02 0.446D-01-0.204D+00 Coeff: -0.572D+00 0.174D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.75D-06 DE=-5.17D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.133099363611791 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 8.56D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.133099363611791 IErMin= 9 ErrMin= 8.56D-08 ErrMax= 8.56D-08 EMaxC= 1.00D-01 BMatC= 8.47D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.593D-03 0.116D-02-0.543D-03 0.179D-02 0.275D-01 Coeff-Com: -0.295D+00-0.138D+00 0.140D+01 Coeff: 0.189D-03-0.593D-03 0.116D-02-0.543D-03 0.179D-02 0.275D-01 Coeff: -0.295D+00-0.138D+00 0.140D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.14D-06 DE=-3.65D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.133099363591327 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 5.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.133099363591327 IErMin=10 ErrMin= 5.44D-08 ErrMax= 5.44D-08 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 8.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-03-0.181D-02 0.479D-02-0.111D-01 0.274D-01-0.111D-01 Coeff-Com: -0.163D-01-0.337D+00-0.961D-01 0.144D+01 Coeff: 0.498D-03-0.181D-02 0.479D-02-0.111D-01 0.274D-01-0.111D-01 Coeff: -0.163D-01-0.337D+00-0.961D-01 0.144D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=2.09D-06 DE=-2.05D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.133099363580868 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.133099363580868 IErMin=11 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 4.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.117D-02 0.285D-02-0.396D-02-0.593D-02 0.208D-01 Coeff-Com: 0.160D-01 0.764D-01-0.483D+00 0.215D+00 0.116D+01 Coeff: 0.340D-03-0.117D-02 0.285D-02-0.396D-02-0.593D-02 0.208D-01 Coeff: 0.160D-01 0.764D-01-0.483D+00 0.215D+00 0.116D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=9.05D-07 DE=-1.05D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.133099363576548 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.133099363576548 IErMin=12 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 4.38D-14 BMatP= 2.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-04 0.189D-03-0.778D-03 0.346D-02-0.909D-02 0.709D-02 Coeff-Com: 0.938D-02-0.797D-02 0.167D-01-0.258D+00-0.672D-01 0.131D+01 Coeff: -0.442D-04 0.189D-03-0.778D-03 0.346D-02-0.909D-02 0.709D-02 Coeff: 0.938D-02-0.797D-02 0.167D-01-0.258D+00-0.672D-01 0.131D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=7.35D-07 DE=-4.32D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.133099363577458 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.133099363576548 IErMin=13 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 2.03D-14 BMatP= 4.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-04 0.192D-03-0.686D-03 0.251D-02-0.559D-02 0.207D-02 Coeff-Com: 0.628D-02 0.314D-01-0.392D-01-0.487D-01-0.165D+00 0.337D+00 Coeff-Com: 0.879D+00 Coeff: -0.457D-04 0.192D-03-0.686D-03 0.251D-02-0.559D-02 0.207D-02 Coeff: 0.628D-02 0.314D-01-0.392D-01-0.487D-01-0.165D+00 0.337D+00 Coeff: 0.879D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=1.22D-07 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=8.31D-09 MaxDP=1.22D-07 DE= 9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.133099363577 A.U. after 14 cycles Convg = 0.8310D-08 -V/T = 1.0009 KE=-1.436139890032D+02 PE=-1.096282525182D+03 EE= 5.903591929235D+02 Leave Link 502 at Thu May 7 18:39:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:39:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 18:39:20 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7976158742 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 18:39:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.731D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 18:39:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:39:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.907608148228 Leave Link 401 at Thu May 7 18:39:21 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 18:39:27 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.570353 ITN= 1 MaxIt= 64 E= -230.5703525119 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703499155 DE= 2.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703490598 DE= 8.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703485505 DE= 5.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703483444 DE= 2.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5703482470 DE= 9.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5703482116 DE= 3.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5703482016 DE= 1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5703482039 DE=-2.37D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703839166 ( 3) 0.7469648 ( 2) 0.4308132 ( 29)-0.2170151 ( 12)-0.1979013 ( 26) 0.1593606 ( 7) 0.1334173 ( 14)-0.1239144 ( 8) 0.1201386 ( 5)-0.0983556 ( 55) 0.0948688 ( 66) 0.0748627 ( 13) 0.0721163 ( 24)-0.0708764 ( 40)-0.0586329 ( 110)-0.0577014 ( 75)-0.0556265 ( 35) 0.0514347 ( 79)-0.0488890 ( 51) 0.0484046 ( 124)-0.0454125 ( 44)-0.0440351 ( 28) 0.0432166 ( 36)-0.0391456 ( 107)-0.0387855 ( 46) 0.0381725 ( 90)-0.0379035 ( 61)-0.0373557 ( 60) 0.0372325 ( 42) 0.0371093 ( 103) 0.0350136 ( 63) 0.0342937 ( 57)-0.0340350 ( 119) 0.0327994 ( 59)-0.0320563 ( 74) 0.0314218 ( 10) 0.0307457 ( 34) 0.0301669 ( 50) 0.0294887 ( 17)-0.0289322 ( 38) 0.0276621 ( 72) 0.0270220 ( 30) 0.0265675 ( 22)-0.0261685 ( 67)-0.0257544 ( 120)-0.0254566 ( 27) 0.0237072 ( 4)-0.0232313 ( 98)-0.0214734 ( 37)-0.0213340 ( 83) 0.0213202 ( ( 2) EIGENVALUE -230.5703482104 ( 2) 0.7643817 ( 3)-0.4209767 ( 8) 0.2130912 ( 5)-0.1744492 ( 24)-0.1257384 ( 29) 0.1223307 ( 12) 0.1115881 ( 35) 0.0911338 ( 26)-0.0899289 ( 79)-0.0867496 ( 51) 0.0858517 ( 28) 0.0766588 ( 7)-0.0752375 ( 14) 0.0698493 ( 36)-0.0694416 ( 107)-0.0688110 ( 46) 0.0676825 ( 90)-0.0672507 ( 61)-0.0662394 ( 42) 0.0657968 ( 63) 0.0608481 ( 59)-0.0568800 ( 55)-0.0534793 ( 38) 0.0490890 ( 120)-0.0451644 ( 66)-0.0422180 ( 4)-0.0411995 ( 13)-0.0406735 ( 37)-0.0378199 ( 53) 0.0350317 ( 40) 0.0330498 ( 110) 0.0325191 ( 75) 0.0313531 ( 48)-0.0308058 ( 16)-0.0278986 ( 62)-0.0261370 ( 124) 0.0255876 ( 44) 0.0248350 ( 150)-0.0237909 ( 128) 0.0226597 ( 112) 0.0222201 ( 93) 0.0213498 ( 60)-0.0209863 ( 134)-0.0203064 ( 103)-0.0197433 ( 52) 0.0193407 ( 126) 0.0193006 ( 57) 0.0191892 ( 47)-0.0185425 ( 119)-0.0184912 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.181104D+01 2 0.114312D-02 0.192344D+01 3 -0.217215D+00 -0.349601D-01 0.852148D+00 4 0.201705D+00 0.523148D-02 -0.874810D+00 0.118318D+01 5 -0.272781D+00 0.402101D-01 -0.127915D+00 -0.186139D+00 0.141992D+00 6 0.355889D-01 0.326347D-03 -0.172719D-01 -0.853663D-01 -0.199822D-02 6 6 0.882042D-01 Density Matrix for State 1 1 2 3 4 5 1 0.176366D+01 2 -0.114295D-02 0.193357D+01 3 0.217216D+00 0.349600D-01 0.447143D+00 4 -0.201705D+00 -0.523132D-02 0.874810D+00 0.163024D+01 5 0.272781D+00 -0.402097D-01 0.127915D+00 0.186139D+00 0.148365D+00 6 -0.355886D-01 -0.326060D-03 0.172720D-01 0.853665D-01 0.199830D-02 6 6 0.770279D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.178735D+01 2 0.866786D-07 0.192850D+01 3 0.706149D-06 -0.172706D-07 0.649646D+00 4 0.118761D-06 0.800818D-07 0.621475D-07 0.140671D+01 5 0.170312D-06 0.212439D-06 0.715542D-07 -0.104580D-07 0.145178D+00 6 0.161709D-06 0.143494D-06 0.318443D-07 0.871861D-07 0.383075D-07 6 6 0.826161D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 18:42:26 2009, MaxMem= 157286400 cpu: 178.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:42:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:42:26 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0000357 Derivative Coupling -0.0001099528 0.0002483296 -0.0004784641 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001004652 0.0017034458 -0.0006914041 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0492671368 0.0292770519 -0.0052967356 -0.0009505017 -0.0727366777 0.0082528736 0.0288678862 0.0159288480 -0.0191049106 0.0143226228 0.0202529715 0.0337723393 0.0105849707 -0.0065119784 0.0029344883 -0.0056999678 -0.0175283278 0.0054984033 0.0047744536 0.0050505674 -0.0091524252 0.0046905045 0.0191138921 -0.0196242132 -0.0078934733 0.0037233441 0.0029440920 0.0005801295 0.0014785336 0.0009459563 Unscaled Gradient Difference 0.0001170597 -0.0012879116 0.0012024098 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008728831 -0.0028094382 0.0046320020 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0465062523 -0.0492646462 0.0886769905 0.0762773501 0.0471317243 0.0212596387 -0.0574648149 -0.0191515404 -0.1429980220 -0.0348818810 -0.0156943343 -0.0736201072 0.0041470030 -0.0106052137 0.0086290519 0.0322420076 0.1034055229 0.0263724513 0.0153866048 0.0026286505 -0.0091804243 0.0180537348 -0.0567620680 0.0659487615 0.0096789617 -0.0012061395 -0.0002223714 -0.0179226567 0.0036153942 0.0092996192 Gradient of iOther State 0.0000790695 0.0007336787 -0.0005177178 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006720613 0.0007783342 -0.0028096626 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0698573170 0.0140038078 -0.0602319674 -0.0544122949 0.0195811190 -0.0214615774 0.0203273158 0.0021298149 0.1174636234 0.0146656848 -0.0036203020 0.0282854891 -0.0108011110 0.0124656229 -0.0083974273 -0.0191132284 -0.0618639601 -0.0231376573 -0.0146558955 -0.0056262981 0.0133895793 -0.0166164644 0.0269839310 -0.0331624138 -0.0011827789 -0.0018670065 -0.0020030944 0.0125244473 -0.0036987418 -0.0074171737 Gradient of iVec State. 0.0001961291 -0.0005542329 0.0006846920 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002008218 -0.0020311040 0.0018223394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0233510647 -0.0352608384 0.0284450231 0.0218650553 0.0667128433 -0.0002019388 -0.0371374991 -0.0170217255 -0.0255343985 -0.0202161962 -0.0193146363 -0.0453346181 -0.0066541080 0.0018604092 0.0002316246 0.0131287792 0.0415415628 0.0032347939 0.0007307093 -0.0029976475 0.0042091550 0.0014372705 -0.0297781370 0.0327863477 0.0084961828 -0.0030731460 -0.0022254659 -0.0053982094 -0.0000833476 0.0018824454 The angle between DerCp and UGrDif has cos=-0.300 and it is: 1.875 rad or :107.45 degrees. The length**2 of DerCp is:0.0134 and GrDif is:0.0734 But the length of DerCp is:0.1158 and GrDif is:0.2708 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1158) and UGrDif(L=0.2708) is 107.45 degs Angle of Force (L=0.1295) and UGrDif(L=0.2708) is 38.98 degs Angle of Force (L=0.1295) and DerCp (L=0.1158) is 146.43 degs Projected Gradient of iVec State. 0.0000826465 -0.0000143294 -0.0000011554 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000330159 0.0000029703 0.0000292540 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000782995 -0.0000300400 -0.0000300371 0.0000293697 0.0000384279 -0.0000093041 0.0000638152 0.0000261609 0.0000052809 0.0000063122 -0.0000373154 -0.0000418365 -0.0000008581 -0.0000011373 0.0000037185 -0.0000064063 -0.0000305576 -0.0000195913 -0.0000133306 -0.0000031648 0.0000065206 -0.0001076624 0.0000386732 0.0000479090 -0.0000040543 0.0000055747 0.0000062747 -0.0000045484 0.0000047376 0.0000029667 Projected Ivec Gradient: RMS= 0.00002 MAX= 0.00011 Leave Link 1003 at Thu May 7 18:43:35 2009, MaxMem= 157286400 cpu: 67.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.066712843 RMS 0.011817797 Leave Link 716 at Thu May 7 18:43:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 18:43:36 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.448005106 ECS= 2.211695095 EG= 0.230203019 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.889903220 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1743250547 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 Thu May 7 18:43:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 18:43:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:43:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:43:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213567954159956 DIIS: error= 4.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213567954159956 IErMin= 1 ErrMin= 4.06D-05 ErrMax= 4.06D-05 EMaxC= 1.00D-01 BMatC= 7.14D-08 BMatP= 7.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.82D-05 MaxDP=9.18D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213567678347431 Delta-E= -0.000000275813 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213567678347431 IErMin= 2 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 7.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D+00 0.155D+01 Coeff: -0.552D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=6.66D-05 DE=-2.76D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213567607108644 Delta-E= -0.000000071239 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213567607108644 IErMin= 3 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D+00-0.869D+00 0.161D+01 Coeff: 0.263D+00-0.869D+00 0.161D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=1.84D-05 DE=-7.12D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213567601906846 Delta-E= -0.000000005202 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213567601906846 IErMin= 4 ErrMin= 7.14D-07 ErrMax= 7.14D-07 EMaxC= 1.00D-01 BMatC= 4.20D-11 BMatP= 6.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D+00 0.601D+00-0.125D+01 0.182D+01 Coeff: -0.177D+00 0.601D+00-0.125D+01 0.182D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=9.11D-06 DE=-5.20D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213567601411882 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213567601411882 IErMin= 5 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 4.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-01-0.274D+00 0.584D+00-0.104D+01 0.165D+01 Coeff: 0.802D-01-0.274D+00 0.584D+00-0.104D+01 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=3.59D-06 DE=-4.95D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213567601318047 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213567601318047 IErMin= 6 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 5.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-01 0.124D+00-0.270D+00 0.545D+00-0.135D+01 0.198D+01 Coeff: -0.361D-01 0.124D+00-0.270D+00 0.545D+00-0.135D+01 0.198D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=2.70D-06 DE=-9.38D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213567601261417 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213567601261417 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-01-0.707D-01 0.153D+00-0.345D+00 0.116D+01-0.274D+01 Coeff-Com: 0.282D+01 Coeff: 0.206D-01-0.707D-01 0.153D+00-0.345D+00 0.116D+01-0.274D+01 Coeff: 0.282D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=3.66D-06 DE=-5.66D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213567601211935 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213567601211935 IErMin= 8 ErrMin= 7.29D-08 ErrMax= 7.29D-08 EMaxC= 1.00D-01 BMatC= 4.25D-13 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-03 0.210D-02-0.170D-02 0.869D-02-0.149D+00 0.795D+00 Coeff-Com: -0.184D+01 0.219D+01 Coeff: -0.870D-03 0.210D-02-0.170D-02 0.869D-02-0.149D+00 0.795D+00 Coeff: -0.184D+01 0.219D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=3.26D-06 DE=-4.95D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213567601190604 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213567601190604 IErMin= 9 ErrMin= 4.03D-08 ErrMax= 4.03D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 4.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-02-0.793D-02 0.165D-01-0.184D-01-0.421D-02 0.862D-01 Coeff-Com: 0.718D-01-0.814D+00 0.167D+01 Coeff: 0.234D-02-0.793D-02 0.165D-01-0.184D-01-0.421D-02 0.862D-01 Coeff: 0.718D-01-0.814D+00 0.167D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=1.56D-06 DE=-2.13D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213567601187094 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213567601187094 IErMin=10 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 1.39D-14 BMatP= 1.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.495D-02 0.108D-01-0.209D-01 0.409D-01-0.694D-01 Coeff-Com: 0.240D-01 0.145D+00-0.537D+00 0.141D+01 Coeff: 0.142D-02-0.495D-02 0.108D-01-0.209D-01 0.409D-01-0.694D-01 Coeff: 0.240D-01 0.145D+00-0.537D+00 0.141D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=3.70D-07 DE=-3.51D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213567601186881 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.86D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213567601186881 IErMin=11 ErrMin= 3.86D-09 ErrMax= 3.86D-09 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 1.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-03 0.194D-02-0.428D-02 0.836D-02-0.185D-01 0.333D-01 Coeff-Com: -0.171D-01-0.324D-01 0.131D+00-0.535D+00 0.143D+01 Coeff: -0.554D-03 0.194D-02-0.428D-02 0.836D-02-0.185D-01 0.333D-01 Coeff: -0.171D-01-0.324D-01 0.131D+00-0.535D+00 0.143D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=6.48D-08 DE=-2.13D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213567601186853 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.16D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213567601186853 IErMin=12 ErrMin= 1.16D-09 ErrMax= 1.16D-09 EMaxC= 1.00D-01 BMatC= 1.16D-16 BMatP= 1.47D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.123D-02 0.264D-02-0.487D-02 0.958D-02-0.147D-01 Coeff-Com: 0.899D-02 0.746D-02-0.424D-01 0.172D+00-0.621D+00 0.148D+01 Coeff: 0.357D-03-0.123D-02 0.264D-02-0.487D-02 0.958D-02-0.147D-01 Coeff: 0.899D-02 0.746D-02-0.424D-01 0.172D+00-0.621D+00 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=1.53D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.77D-09 MaxDP=1.53D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213567601187 A.U. after 13 cycles Convg = 0.2772D-08 -V/T = 1.0043 KE=-4.945151156996D+01 PE=-1.700160706063D+02 EE= 9.950682472281D+01 Leave Link 502 at Thu May 7 18:43:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:43:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213567601187 ONIOM: gridpoint 2 method: high system: model energy: -230.570348210374 ONIOM: gridpoint 3 method: low system: real energy: 0.133099363577 ONIOM: extrapolated energy = -230.650816447983 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1159) and UGrDif(L=0.2715) is 107.59 degs Angle of Force (L=0.1298) and UGrDif(L=0.2715) is 38.88 degs Angle of Force (L=0.1298) and DerCp (L=0.1159) is 146.46 degs Conical Intersection: SCoef= 0.00026304 EDif= -0.00003571 (' Scaled Projected Gradient of iVec State. ') 0.0000598462 -0.0000106069 -0.0000006228 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000240637 0.0000016626 0.0000220222 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000823847 -0.0000412311 0.0000009433 0.0000488913 0.0000485193 -0.0000036305 0.0000498774 0.0000216881 -0.0000318869 -0.0000022357 -0.0000407841 -0.0000597804 0.0000004938 -0.0000040329 0.0000060100 0.0000017007 -0.0000045369 -0.0000126827 -0.0000092571 -0.0000023532 0.0000039179 -0.0000800803 0.0000206032 0.0000640359 -0.0000017895 0.0000053674 0.0000062981 -0.0000091256 0.0000057045 0.0000053758 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:43:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059846 0.000010607 0.000000623 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.000024064 -0.000001663 -0.000022022 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000082385 0.000041231 -0.000000943 32 6 -0.000048891 -0.000048519 0.000003630 33 6 -0.000049877 -0.000021688 0.000031887 34 6 0.000002236 0.000040784 0.000059780 35 1 -0.000000494 0.000004033 -0.000006010 36 6 -0.000001701 0.000004537 0.000012683 37 1 0.000009257 0.000002353 -0.000003918 38 6 0.000080080 -0.000020603 -0.000064036 39 1 0.000001789 -0.000005367 -0.000006298 40 1 0.000009126 -0.000005704 -0.000005376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082385 RMS 0.000017963 Leave Link 716 at Thu May 7 18:43:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041026 RMS 0.000006859 Search for a local minimum. Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 Eigenvalues --- 0.00323 0.00545 0.00689 0.00744 0.00786 Eigenvalues --- 0.00857 0.01013 0.01115 0.01257 0.01350 Eigenvalues --- 0.01386 0.01565 0.01854 0.01973 0.02381 Eigenvalues --- 0.02483 0.02868 0.03475 0.03620 0.03851 Eigenvalues --- 0.03920 0.04020 0.04233 0.04449 0.04771 Eigenvalues --- 0.04952 0.05010 0.05090 0.05159 0.05168 Eigenvalues --- 0.05180 0.05214 0.05421 0.05766 0.06478 Eigenvalues --- 0.06848 0.07204 0.07505 0.07738 0.08010 Eigenvalues --- 0.08086 0.08108 0.08326 0.08404 0.08570 Eigenvalues --- 0.08685 0.08960 0.09163 0.09992 0.10796 Eigenvalues --- 0.11147 0.11948 0.11997 0.12155 0.12193 Eigenvalues --- 0.12374 0.12431 0.12738 0.14192 0.15480 Eigenvalues --- 0.15637 0.15971 0.16020 0.16238 0.18740 Eigenvalues --- 0.20368 0.21832 0.21896 0.21915 0.21940 Eigenvalues --- 0.22240 0.23843 0.26526 0.27740 0.29750 Eigenvalues --- 0.30125 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31307 0.31311 0.31314 Eigenvalues --- 0.31325 0.31327 0.31339 0.31341 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31542 0.31728 0.31971 Eigenvalues --- 0.32023 0.32467 0.32685 0.33162 0.33627 Eigenvalues --- 0.34426 0.36307 0.36532 0.36791 0.37031 Eigenvalues --- 0.39387 0.40189 0.52605 0.543321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 64.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054065 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84927 0.00000 0.00000 -0.00002 -0.00002 2.84925 R4 2.80342 0.00001 0.00000 0.00007 0.00007 2.80349 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.82994 0.00000 0.00000 0.00002 0.00002 2.82997 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80806 0.00000 0.00000 0.00004 0.00004 2.80811 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84526 0.00000 0.00000 0.00002 0.00002 2.84529 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R16 2.82325 0.00000 0.00000 0.00005 0.00005 2.82330 R17 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.83978 0.00000 0.00000 0.00003 0.00003 2.83982 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.81450 0.00000 0.00000 0.00004 0.00004 2.81454 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.83839 0.00000 0.00000 0.00003 0.00003 2.83842 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88218 0.00000 0.00000 -0.00002 -0.00002 2.88217 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.80772 -0.00003 0.00000 -0.00001 -0.00001 2.80771 R32 2.74771 0.00004 0.00000 0.00010 0.00010 2.74781 R33 2.74778 0.00000 0.00000 -0.00003 -0.00003 2.74776 R34 2.77094 -0.00003 0.00000 -0.00001 -0.00001 2.77093 R35 2.03540 -0.00001 0.00000 -0.00002 -0.00002 2.03538 R36 2.77097 -0.00001 0.00000 0.00003 0.00003 2.77100 R37 2.03539 0.00000 0.00000 -0.00001 -0.00001 2.03538 R38 2.63557 0.00004 0.00000 0.00005 0.00005 2.63562 R39 2.02929 0.00000 0.00000 0.00001 0.00001 2.02929 R40 2.63566 -0.00001 0.00000 -0.00005 -0.00005 2.63561 R41 2.02929 0.00000 0.00000 -0.00001 -0.00001 2.02928 A1 1.88339 0.00000 0.00000 0.00005 0.00005 1.88344 A2 1.85288 0.00000 0.00000 0.00002 0.00002 1.85290 A3 1.91727 0.00000 0.00000 -0.00001 -0.00001 1.91726 A4 1.89373 0.00000 0.00000 0.00012 0.00012 1.89385 A5 1.87436 0.00001 0.00000 0.00016 0.00016 1.87452 A6 2.03734 -0.00001 0.00000 -0.00032 -0.00032 2.03703 A7 1.90059 0.00000 0.00000 -0.00006 -0.00006 1.90053 A8 1.91171 0.00000 0.00000 0.00011 0.00011 1.91182 A9 1.92279 0.00000 0.00000 -0.00012 -0.00012 1.92267 A10 1.88159 0.00000 0.00000 0.00002 0.00002 1.88161 A11 1.94944 0.00000 0.00000 -0.00007 -0.00007 1.94937 A12 1.89706 0.00000 0.00000 0.00013 0.00013 1.89719 A13 1.91132 0.00000 0.00000 -0.00002 -0.00002 1.91131 A14 1.90090 0.00000 0.00000 0.00003 0.00003 1.90093 A15 1.96834 -0.00001 0.00000 -0.00002 -0.00002 1.96832 A16 1.87415 0.00000 0.00000 0.00000 0.00000 1.87415 A17 1.89584 0.00000 0.00000 -0.00004 -0.00004 1.89580 A18 1.91098 0.00000 0.00000 0.00005 0.00005 1.91103 A19 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A20 1.89015 0.00000 0.00000 -0.00002 -0.00002 1.89013 A21 1.97970 0.00001 0.00000 0.00004 0.00004 1.97974 A22 1.85791 0.00000 0.00000 -0.00001 -0.00001 1.85791 A23 1.93283 0.00000 0.00000 -0.00001 -0.00001 1.93282 A24 1.88279 0.00000 0.00000 -0.00001 -0.00001 1.88277 A25 1.91613 0.00000 0.00000 -0.00007 -0.00007 1.91606 A26 1.93976 0.00000 0.00000 0.00002 0.00002 1.93978 A27 1.91596 0.00000 0.00000 0.00010 0.00010 1.91606 A28 1.84961 0.00000 0.00000 -0.00002 -0.00002 1.84959 A29 1.90680 0.00000 0.00000 -0.00005 -0.00005 1.90675 A30 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A31 1.93214 0.00000 0.00000 -0.00006 -0.00006 1.93208 A32 1.91590 0.00000 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-0.00051 -1.28528 D85 -1.05779 0.00000 0.00000 -0.00054 -0.00054 -1.05833 D86 0.94965 0.00000 0.00000 -0.00041 -0.00041 0.94923 D87 2.99002 0.00000 0.00000 -0.00056 -0.00056 2.98946 D88 1.59821 0.00001 0.00000 0.00088 0.00088 1.59909 D89 -2.94145 -0.00001 0.00000 0.00020 0.00020 -2.94125 D90 -0.42905 0.00001 0.00000 0.00094 0.00094 -0.42810 D91 1.31448 0.00000 0.00000 0.00027 0.00027 1.31474 D92 -2.64534 0.00000 0.00000 0.00074 0.00074 -2.64460 D93 -0.90181 -0.00001 0.00000 0.00006 0.00006 -0.90175 D94 -2.92886 -0.00001 0.00000 -0.00064 -0.00064 -2.92950 D95 0.11748 0.00000 0.00000 -0.00087 -0.00087 0.11661 D96 1.24954 0.00000 0.00000 -0.00001 -0.00001 1.24953 D97 -1.98731 0.00001 0.00000 -0.00023 -0.00023 -1.98754 D98 2.92942 -0.00001 0.00000 0.00014 0.00014 2.92956 D99 -0.11762 0.00000 0.00000 0.00080 0.00080 -0.11682 D100 -1.24926 -0.00001 0.00000 -0.00028 -0.00028 -1.24954 D101 1.98689 0.00001 0.00000 0.00038 0.00038 1.98727 D102 -0.73030 0.00000 0.00000 0.00018 0.00018 -0.73012 D103 2.47641 0.00001 0.00000 -0.00003 -0.00003 2.47638 D104 2.50602 -0.00001 0.00000 0.00040 0.00040 2.50642 D105 -0.57046 0.00000 0.00000 0.00019 0.00019 -0.57027 D106 0.72979 0.00002 0.00000 0.00034 0.00034 0.73013 D107 -2.47680 0.00001 0.00000 0.00026 0.00026 -2.47655 D108 -2.50583 0.00000 0.00000 -0.00032 -0.00032 -2.50614 D109 0.57076 0.00000 0.00000 -0.00040 -0.00040 0.57036 D110 3.07740 0.00002 0.00000 0.00096 0.00096 3.07836 D111 -0.12141 0.00000 0.00000 -0.00021 -0.00021 -0.12161 D112 -0.13151 0.00002 0.00000 0.00118 0.00118 -0.13034 D113 2.95287 0.00000 0.00000 0.00001 0.00001 2.95287 D114 -3.07721 -0.00002 0.00000 -0.00115 -0.00115 -3.07836 D115 0.12160 0.00000 0.00000 0.00002 0.00002 0.12162 D116 0.13158 -0.00002 0.00000 -0.00106 -0.00106 0.13052 D117 -2.95279 0.00000 0.00000 0.00010 0.00010 -2.95268 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-1.042044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 18:43:44 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553118 4.523757 1.316478 2 1 0 2.220633 3.658430 1.952130 3 1 0 1.641093 4.964375 0.827560 4 6 0 3.437166 3.940842 0.243166 5 1 0 3.726266 4.756011 -0.471868 6 1 0 2.866161 3.165133 -0.333243 7 6 0 4.638669 3.293307 0.859408 8 1 0 4.372797 2.901522 1.876993 9 1 0 4.940977 2.415031 0.230695 10 6 0 5.788235 4.225091 0.995170 11 1 0 5.468360 5.143854 1.559529 12 1 0 6.085382 4.569551 -0.030276 13 6 0 6.995344 3.596790 1.639487 14 1 0 7.504909 2.916217 0.908141 15 1 0 6.700296 2.951147 2.508130 16 6 0 7.950868 4.661780 2.069466 17 1 0 8.966863 4.228223 2.262883 18 1 0 8.086935 5.406472 1.241439 19 6 0 7.414067 5.335982 3.300563 20 1 0 6.289579 5.337320 3.280761 21 1 0 7.726053 4.756973 4.209285 22 6 0 7.897804 6.740902 3.402960 23 1 0 9.011221 6.746346 3.538108 24 1 0 7.676248 7.276214 2.441681 25 6 0 7.247878 7.474546 4.541136 26 1 0 6.976104 6.754036 5.357466 27 1 0 8.001405 8.187319 4.970201 28 6 0 6.004119 8.285089 4.191488 29 1 0 5.672955 8.718268 5.175236 30 1 0 6.286583 9.140358 3.519269 31 6 0 5.164827 7.314490 3.442449 32 6 0 4.190406 6.502747 4.153734 33 6 0 3.992917 7.780721 2.718902 34 6 0 3.544856 5.363768 3.493386 35 1 0 4.003454 6.681749 5.199250 36 6 0 3.307048 6.902460 1.765789 37 1 0 3.675125 8.805342 2.815139 38 6 0 3.150382 5.577709 2.172844 39 1 0 3.345270 4.458285 4.035076 40 1 0 2.906693 7.295199 0.850024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124006 0.000000 3 H 1.124711 1.818245 0.000000 4 C 1.507756 2.116663 2.148259 0.000000 5 H 2.151372 3.057349 2.465741 1.122210 0.000000 6 H 2.159961 2.425485 2.466886 1.122505 1.813806 7 C 2.464233 2.678480 3.432047 1.497553 2.178137 8 H 2.501411 2.282622 3.580347 2.150577 3.061746 9 H 3.365638 3.451036 4.212439 2.142359 2.729342 10 C 3.264725 3.736932 4.215854 2.484720 2.585691 11 H 2.990357 3.592819 3.900765 2.702924 2.704050 12 H 3.780574 4.438058 4.543510 2.735525 2.407322 13 C 4.549393 4.785332 5.585474 3.837801 4.060601 14 H 5.222180 5.437313 6.211746 4.247186 4.423507 15 H 4.592627 4.569109 5.698503 4.093601 4.580696 16 C 5.451766 5.818597 6.437947 4.922259 4.930976 17 H 6.489927 6.777377 7.501265 5.894013 5.934752 18 H 5.604280 6.162324 6.474228 4.976442 4.730112 19 C 5.312733 5.621762 6.291349 5.206711 5.307305 20 H 4.299005 4.597853 5.269318 4.394701 4.581564 21 H 5.931441 6.050719 6.964612 5.898366 6.157231 22 C 6.151001 6.620937 6.995368 6.141818 6.029578 23 H 7.182106 7.626443 8.052408 7.056741 6.926189 24 H 5.923560 6.564431 6.661312 5.824774 5.517476 25 C 6.414542 6.821941 7.178275 6.743970 6.702417 26 H 6.392694 6.617673 7.223938 6.825995 6.966684 27 H 7.513668 7.939579 8.246357 7.823663 7.724429 28 C 5.858559 6.382434 6.432662 6.407104 6.276137 29 H 6.497486 6.921625 7.017828 7.221348 7.167905 30 H 6.332777 7.002814 6.801817 6.773995 6.458088 31 C 4.373668 4.925048 4.977689 4.960013 4.892561 32 C 3.827158 4.100879 4.464193 4.735322 4.966157 33 C 3.827223 4.552166 4.127960 4.602478 4.404656 34 C 2.535368 2.652775 3.300069 3.549682 4.015659 35 H 4.672935 4.781495 5.257547 5.691750 5.995572 36 C 2.535453 3.426186 2.722472 3.332641 3.128913 37 H 4.672992 5.417659 4.779203 5.507724 5.215756 38 C 1.483544 2.144010 2.112799 2.546612 2.828663 39 H 2.832414 2.498648 3.667221 3.828155 4.532808 40 H 2.832576 3.861529 2.652355 3.449840 2.977680 6 7 8 9 10 6 H 0.000000 7 C 2.140241 0.000000 8 H 2.687859 1.122347 0.000000 9 H 2.277178 1.121623 1.808259 0.000000 10 C 3.380342 1.485986 2.129064 2.139762 0.000000 11 H 3.777481 2.145479 2.515769 3.080650 1.124699 12 H 3.525275 2.124456 3.058259 2.453512 1.121824 13 C 4.596536 2.500908 2.723520 2.757113 1.505661 14 H 4.808428 2.891350 3.278570 2.698864 2.160485 15 H 4.777005 2.661891 2.412063 2.927342 2.178034 16 C 5.819554 3.782541 3.992261 4.181914 2.453933 17 H 6.714804 4.645112 4.797342 4.860577 3.422101 18 H 5.895737 4.062260 4.524769 4.457283 2.596215 19 C 6.212937 4.223102 4.147587 4.906345 3.031872 20 H 5.431318 3.573016 3.402607 4.434118 2.590816 21 H 6.840107 4.784970 4.486269 5.391708 3.790590 22 C 7.215453 5.383078 5.430939 6.125296 4.071491 23 H 8.097790 6.182081 6.249556 6.801923 4.817769 24 H 6.909278 5.253001 5.510861 6.000105 3.868635 25 C 7.844109 6.151898 6.022981 7.035651 5.026270 26 H 7.883909 6.137815 5.807992 7.018011 5.180369 27 H 8.928583 7.222047 7.118594 8.071458 6.033096 28 C 7.518904 6.155087 6.082836 7.160707 5.171715 29 H 8.310159 7.009017 6.812001 8.044568 6.137987 30 H 7.889515 6.631628 6.729244 7.606273 5.547908 31 C 6.062745 4.808207 4.748921 5.862607 3.990263 32 C 5.746847 4.621042 4.264463 5.715156 4.209193 33 C 5.647019 4.900164 4.965855 5.990044 4.340153 34 C 4.465166 3.524354 3.059554 4.614038 3.545478 35 H 6.653458 5.542496 5.046179 6.615918 5.186030 36 C 4.309052 3.952307 4.141944 5.016299 3.730745 37 H 6.509891 5.927548 6.018468 7.008409 5.362483 38 C 3.490240 3.026319 2.956992 4.120765 3.189790 39 H 4.580829 3.621453 2.852480 4.603746 3.906851 40 H 4.296418 4.360616 4.744316 5.323337 4.213066 11 12 13 14 15 11 H 0.000000 12 H 1.799450 0.000000 13 C 2.175196 2.135978 0.000000 14 H 3.087751 2.372593 1.121475 0.000000 15 H 2.688024 3.072597 1.121806 1.791253 0.000000 16 C 2.579782 2.810242 1.494025 2.143489 2.163937 17 H 3.684102 3.698379 2.161994 2.386209 2.613120 18 H 2.650865 2.514739 2.150573 2.578995 3.091261 19 C 2.617993 3.667057 2.441166 3.403998 2.612443 20 H 1.916891 3.405016 2.494259 3.601124 2.541548 21 H 3.502579 4.549814 2.912700 3.786138 2.684607 22 C 3.442528 4.448230 3.716142 4.583307 4.073941 23 H 4.362868 5.102189 4.193831 4.884218 4.561224 24 H 3.193731 3.995929 3.826918 4.625005 4.434309 25 C 4.181960 5.539693 4.849776 5.834645 4.989399 26 H 4.392073 5.881592 4.877698 5.899575 4.759911 27 H 5.226058 6.462520 5.760101 6.673182 5.930613 28 C 4.132990 5.624511 5.429123 6.469740 5.636426 29 H 5.088382 6.669281 6.362371 7.431552 6.436503 30 H 4.525717 5.790685 5.896360 6.858735 6.284894 31 C 2.889495 4.521276 4.519154 5.589590 4.719044 32 C 3.195255 4.983385 4.757488 5.863703 4.649884 33 C 3.236379 4.716780 5.261652 6.267085 5.540678 34 C 2.736427 4.416022 4.297094 5.325037 4.092465 35 H 4.214100 6.011968 5.580348 6.697241 5.332211 36 C 2.794014 4.048143 4.954486 5.852157 5.260996 37 H 4.265998 5.643373 6.287687 7.279126 6.596780 38 C 2.436679 3.805831 4.358008 5.257844 4.428671 39 H 3.332544 4.903844 4.450175 5.427550 3.982364 40 H 3.419623 4.278803 5.569430 6.349997 6.000961 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121921 1.790500 0.000000 19 C 1.502766 2.171425 2.167420 0.000000 20 H 2.164133 3.071485 2.719210 1.124663 0.000000 21 H 2.153701 2.368051 3.059443 1.121768 1.806216 22 C 2.470581 2.959091 2.547282 1.489391 2.138074 23 H 2.761643 2.822961 2.815005 2.143934 3.075535 24 H 2.655038 3.314801 2.259464 2.137970 2.527096 25 C 3.809856 4.322495 3.983585 2.477922 2.659815 26 H 4.017294 4.463104 4.471191 2.536442 2.605975 27 H 4.565769 4.892456 4.652321 3.356006 3.729215 28 C 4.628302 5.381035 4.618154 3.388058 3.098428 29 H 5.593728 6.284277 5.680674 4.240959 3.924293 30 H 4.992939 5.735110 4.729871 3.973956 3.810511 31 C 4.084603 5.037053 4.125978 2.998951 2.280442 32 C 4.677009 5.618124 4.986604 3.532879 2.554766 33 C 5.080841 6.129302 4.957917 4.244921 3.400082 34 C 4.683298 5.674659 5.069869 3.874113 2.753074 35 H 5.427514 6.267174 5.827986 4.128969 3.273295 36 C 5.165069 6.279503 5.035896 4.655856 3.693278 37 H 6.000592 7.018368 5.787306 5.123649 4.367991 38 C 4.888177 5.971655 5.026569 4.416921 3.337638 39 H 5.011643 5.898805 5.584519 4.226698 3.163961 40 H 5.819419 6.937447 5.527695 5.491821 4.602793 21 22 23 24 25 21 H 0.000000 22 C 2.148402 0.000000 23 H 2.461654 1.121602 0.000000 24 H 3.077902 1.122365 1.806949 0.000000 25 C 2.779206 1.502026 2.155394 2.151870 0.000000 26 H 2.422603 2.160971 2.729803 3.043793 1.122226 27 H 3.524498 2.135205 2.268705 2.707259 1.122473 28 C 3.925937 2.567554 3.440538 2.622150 1.525178 29 H 4.565100 3.464231 4.208645 3.683073 2.104592 30 H 4.665004 2.892568 3.627024 2.562694 2.177895 31 C 3.699840 2.792799 3.889304 2.703745 2.360473 32 C 3.943554 3.790142 4.866065 3.959857 3.231502 33 C 5.029971 4.098451 5.188874 3.728043 3.742866 34 C 4.285222 4.566490 5.638676 4.672465 4.389252 35 H 4.306105 4.289070 5.276485 4.631090 3.404104 36 C 5.486474 4.876626 5.975206 4.436940 4.853862 37 H 5.894315 4.736925 5.765073 4.299614 4.185049 38 C 5.075181 5.040260 6.130179 4.841555 5.098653 39 H 4.394409 5.131811 6.130677 5.407125 4.958253 40 H 6.399490 5.633465 6.692705 5.028160 5.701084 26 27 28 29 30 26 H 0.000000 27 H 1.804305 0.000000 28 C 2.156011 2.145951 0.000000 29 H 2.364237 2.397004 1.124755 0.000000 30 H 3.090136 2.440103 1.123900 1.815744 0.000000 31 C 2.694833 3.337968 1.485777 2.287212 2.144302 32 C 3.045034 4.245952 2.543171 2.854812 3.428337 33 C 4.112847 4.615370 2.543193 3.120112 2.783901 34 C 4.145010 5.478526 3.881937 4.313942 4.666944 35 H 2.977735 4.278179 2.754804 2.633481 3.752303 36 C 5.136551 5.827187 3.881993 4.529791 4.118314 37 H 4.644109 4.872673 2.754852 3.093374 2.725389 38 C 5.114852 6.178001 4.421385 5.024027 4.933669 39 H 4.494680 6.038191 4.662443 4.986536 5.553305 40 H 6.096721 6.612702 4.662544 5.327738 4.685418 31 32 33 34 35 31 C 0.000000 32 C 1.454080 0.000000 33 C 1.454051 1.931570 0.000000 34 C 2.536182 1.466311 2.577256 0.000000 35 H 2.198977 1.077078 2.712928 2.203942 0.000000 36 C 2.536198 2.577280 1.466351 2.325665 3.510321 37 H 2.198946 2.712801 1.077079 3.510187 3.209585 38 C 2.947252 2.421006 2.421014 1.394708 3.332532 39 H 3.438009 2.215437 3.631852 1.073855 2.594668 40 H 3.438053 3.631859 2.215473 3.335422 4.527138 36 37 38 39 40 36 C 0.000000 37 H 2.203990 0.000000 38 C 1.394706 3.332493 0.000000 39 H 3.335434 4.527025 2.181514 0.000000 40 H 1.073850 2.594744 2.181516 4.287773 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6855773 0.4850489 0.3195533 Leave Link 202 at Thu May 7 18:43:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 18:43:46 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= 554.956544311 ECS= 6.563303994 EG= 0.729273788 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.249122094 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.6889736026 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 Thu May 7 18:43:46 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 18:43:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:43:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 18:43:47 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=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.133170515078405 DIIS: error= 7.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.133170515078405 IErMin= 1 ErrMin= 7.83D-05 ErrMax= 7.83D-05 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.09D-05 MaxDP=1.22D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.133169577821150 Delta-E= -0.000000937257 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.133169577821150 IErMin= 2 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D+00 0.152D+01 Coeff: -0.521D+00 0.152D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=8.30D-05 DE=-9.37D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.133169380286972 Delta-E= -0.000000197534 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.133169380286972 IErMin= 3 ErrMin= 4.10D-06 ErrMax= 4.10D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D+00-0.645D+00 0.146D+01 Coeff: 0.186D+00-0.645D+00 0.146D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.47D-05 DE=-1.98D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.133169371794565 Delta-E= -0.000000008492 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.133169371794565 IErMin= 4 ErrMin= 7.53D-07 ErrMax= 7.53D-07 EMaxC= 1.00D-01 BMatC= 7.81D-11 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.369D+00-0.933D+00 0.167D+01 Coeff: -0.104D+00 0.369D+00-0.933D+00 0.167D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=8.75D-06 DE=-8.49D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.133169370831411 Delta-E= -0.000000000963 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.133169370831411 IErMin= 5 ErrMin= 4.47D-07 ErrMax= 4.47D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 7.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-01-0.114D+00 0.312D+00-0.854D+00 0.162D+01 Coeff: 0.316D-01-0.114D+00 0.312D+00-0.854D+00 0.162D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=6.46D-06 DE=-9.63D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.133169370480459 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.133169370480459 IErMin= 6 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D-01 BMatC= 9.08D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02 0.138D-01-0.386D-01 0.179D+00-0.816D+00 0.167D+01 Coeff: -0.373D-02 0.138D-01-0.386D-01 0.179D+00-0.816D+00 0.167D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=5.14D-06 DE=-3.51D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.133169370272071 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.133169370272071 IErMin= 7 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 5.85D-12 BMatP= 9.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-02 0.265D-01-0.657D-01 0.167D+00-0.295D+00-0.683D+00 Coeff-Com: 0.186D+01 Coeff: -0.745D-02 0.265D-01-0.657D-01 0.167D+00-0.295D+00-0.683D+00 Coeff: 0.186D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=6.17D-06 DE=-2.08D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.133169370089263 Delta-E= -0.000000000183 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.133169370089263 IErMin= 8 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 5.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.214D-01-0.518D-01 0.103D+00-0.110D+00-0.129D+00 Coeff-Com: -0.258D+00 0.143D+01 Coeff: -0.603D-02 0.214D-01-0.518D-01 0.103D+00-0.110D+00-0.129D+00 Coeff: -0.258D+00 0.143D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=4.44D-06 DE=-1.83D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.133169370001724 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.133169370001724 IErMin= 9 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 3.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-03 0.258D-02-0.490D-02 0.357D-02 0.181D-01-0.595D-01 Coeff-Com: -0.225D+00-0.170D+00 0.144D+01 Coeff: -0.755D-03 0.258D-02-0.490D-02 0.357D-02 0.181D-01-0.595D-01 Coeff: -0.225D+00-0.170D+00 0.144D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=4.14D-06 DE=-8.75D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.133169369950792 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.133169369950792 IErMin=10 ErrMin= 7.00D-08 ErrMax= 7.00D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-03 0.182D-02-0.286D-02 0.144D-02 0.382D-02-0.314D-01 Coeff-Com: 0.234D+00-0.645D+00 0.181D+00 0.126D+01 Coeff: -0.546D-03 0.182D-02-0.286D-02 0.144D-02 0.382D-02-0.314D-01 Coeff: 0.234D+00-0.645D+00 0.181D+00 0.126D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=2.10D-06 DE=-5.09D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.133169369935445 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.23D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.133169369935445 IErMin=11 ErrMin= 3.23D-08 ErrMax= 3.23D-08 EMaxC= 1.00D-01 BMatC= 2.49D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.511D-03-0.126D-02 0.434D-02-0.158D-01 0.289D-01 Coeff-Com: 0.121D-01-0.259D-01-0.290D+00 0.780D-02 0.128D+01 Coeff: -0.152D-03 0.511D-03-0.126D-02 0.434D-02-0.158D-01 0.289D-01 Coeff: 0.121D-01-0.259D-01-0.290D+00 0.780D-02 0.128D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.59D-06 DE=-1.53D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.133169369931807 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.133169369931807 IErMin=12 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 2.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-04 0.172D-03-0.222D-03 0.202D-02-0.124D-01 0.936D-02 Coeff-Com: 0.630D-01-0.634D-01-0.382D-01-0.192D+00 0.240D+00 0.992D+00 Coeff: -0.516D-04 0.172D-03-0.222D-03 0.202D-02-0.124D-01 0.936D-02 Coeff: 0.630D-01-0.634D-01-0.382D-01-0.192D+00 0.240D+00 0.992D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=3.21D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.133169369933739 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 7.72D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.133169369931807 IErMin=13 ErrMin= 7.72D-09 ErrMax= 7.72D-09 EMaxC= 1.00D-01 BMatC= 6.16D-15 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-04-0.141D-03 0.342D-03-0.984D-03 0.827D-03-0.209D-02 Coeff-Com: -0.716D-02 0.125D-01 0.129D-01 0.283D-01-0.113D+00-0.173D+00 Coeff-Com: 0.124D+01 Coeff: 0.408D-04-0.141D-03 0.342D-03-0.984D-03 0.827D-03-0.209D-02 Coeff: -0.716D-02 0.125D-01 0.129D-01 0.283D-01-0.113D+00-0.173D+00 Coeff: 0.124D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=7.44D-08 DE= 1.93D-12 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.83D-09 MaxDP=7.44D-08 DE= 1.93D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.133169369934 A.U. after 14 cycles Convg = 0.5833D-08 -V/T = 1.0009 KE=-1.436143807654D+02 PE=-1.096319210702D+03 EE= 5.903777872346D+02 Leave Link 502 at Thu May 7 18:43:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:43:47 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 18:43:48 2009, MaxMem= 157286400 cpu: 0.4 (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 203.7990366389 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 18:43:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.731D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 18:43:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:43:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.907586284450 Leave Link 401 at Thu May 7 18:43:49 2009, MaxMem= 157286400 cpu: 0.8 (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 Thu May 7 18:43:52 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.570339 ITN= 1 MaxIt= 64 E= -230.5703388717 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703396410 DE=-7.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703399918 DE=-3.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703401681 DE=-1.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703402503 DE=-8.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5703402838 DE=-3.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5703402922 DE=-8.41D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703597595 ( 2) 0.8721795 ( 8) 0.2431246 ( 5)-0.1990294 ( 24)-0.1434686 ( 35) 0.1039563 ( 79)-0.0989323 ( 51) 0.0979274 ( 3)-0.0939760 ( 28) 0.0874672 ( 36)-0.0792674 ( 107)-0.0785229 ( 46) 0.0772286 ( 90)-0.0767200 ( 61)-0.0755179 ( 42) 0.0751105 ( 63) 0.0694247 ( 59)-0.0648899 ( 38) 0.0559920 ( 120)-0.0515466 ( 4)-0.0470185 ( 37)-0.0431638 ( 53) 0.0399648 ( 48)-0.0351576 ( 16)-0.0318280 ( 62)-0.0298327 ( 29) 0.0272974 ( 150)-0.0271367 ( 128) 0.0258563 ( 112) 0.0253448 ( 12) 0.0248929 ( 93) 0.0243655 ( 134)-0.0231541 ( 52) 0.0220779 ( 126) 0.0220172 ( 47)-0.0211483 ( 58)-0.0210543 ( 105)-0.0203460 ( 26)-0.0200528 ( 129)-0.0195599 ( 174) 0.0181947 ( 137) 0.0171224 ( 125)-0.0170371 ( 7)-0.0167886 ( 76) 0.0165397 ( 25) 0.0163823 ( 33) 0.0161350 ( 14) 0.0155775 ( 43)-0.0153719 ( 118)-0.0149047 ( 170) 0.0145027 ( ( 2) EIGENVALUE -230.5703402896 ( 3) 0.8522821 ( 29)-0.2476250 ( 12)-0.2258313 ( 26) 0.1818096 ( 7) 0.1522328 ( 14)-0.1413373 ( 55) 0.1082229 ( 2) 0.0961633 ( 66) 0.0854287 ( 13) 0.0823233 ( 40)-0.0669251 ( 110)-0.0658181 ( 75)-0.0634732 ( 124)-0.0518153 ( 44)-0.0502397 ( 60) 0.0424596 ( 103) 0.0399575 ( 57)-0.0388085 ( 119) 0.0374179 ( 74) 0.0358572 ( 10) 0.0351097 ( 34) 0.0344082 ( 50) 0.0336374 ( 17)-0.0330487 ( 72) 0.0308464 ( 30) 0.0303296 ( 22)-0.0298654 ( 67)-0.0293890 ( 27) 0.0270655 ( 8) 0.0267922 ( 98)-0.0244854 ( 83) 0.0243296 ( 73) 0.0234285 ( 158) 0.0231792 ( 92) 0.0228694 ( 157) 0.0226455 ( 108)-0.0222287 ( 5)-0.0219648 ( 143)-0.0216346 ( 88) 0.0214641 ( 149)-0.0214468 ( 146) 0.0211446 ( 135)-0.0209814 ( 82) 0.0205420 ( 101) 0.0204821 ( 11)-0.0201583 ( 56) 0.0198970 ( 130)-0.0194645 ( 117) 0.0192888 ( 21)-0.0184602 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.174269D+01 2 -0.219229D-02 0.193805D+01 3 0.409484D+00 0.659597D-01 0.268000D+00 4 -0.513580D-01 -0.133230D-02 0.222808D+00 0.182804D+01 5 0.694326D-01 -0.102248D-01 0.325764D-01 0.350919D+00 0.151135D+00 6 -0.671463D-01 -0.618152D-03 0.325633D-01 0.217487D-01 0.507320D-03 6 6 0.720809D-01 Density Matrix for State 1 1 2 3 4 5 1 0.183210D+01 2 0.219262D-02 0.191897D+01 3 -0.409481D+00 -0.659597D-01 0.103129D+01 4 0.513582D-01 0.133227D-02 -0.222807D+00 0.985422D+00 5 -0.694326D-01 0.102245D-01 -0.325762D-01 -0.350919D+00 0.139073D+00 6 0.671468D-01 0.618919D-03 -0.325633D-01 -0.217491D-01 -0.507364D-03 6 6 0.931520D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.178740D+01 2 0.164831D-06 0.192851D+01 3 0.149936D-05 -0.245606D-08 0.649643D+00 4 0.922150D-07 -0.185788D-07 0.358135D-06 0.140673D+01 5 -0.188207D-08 -0.134012D-06 0.955237D-07 0.687981D-07 0.145104D+00 6 0.234233D-06 0.383636D-06 0.271153D-07 -0.199281D-06 -0.219631D-07 6 6 0.826165D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 18:46:46 2009, MaxMem= 157286400 cpu: 172.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 18:46:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 18:46:47 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0000195 Derivative Coupling -0.0001165656 0.0006360259 -0.0007650311 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002470597 0.0021959397 -0.0021541209 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0172685342 0.0380374781 -0.0356868513 -0.0282282670 -0.0673254771 -0.0019724413 0.0407301979 0.0179208891 0.0384267525 0.0224917418 0.0196849019 0.0499554062 0.0058270250 -0.0006770416 -0.0010841956 -0.0155829276 -0.0494673428 -0.0057300291 -0.0022614083 0.0025398649 -0.0030079889 -0.0032652697 0.0337259365 -0.0373948212 -0.0089509503 0.0030108587 0.0021136975 0.0068720176 -0.0002820332 -0.0027003769 Unscaled Gradient Difference 0.0000740553 0.0005325586 -0.0001382508 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007582298 -0.0005100029 -0.0021987095 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1033491835 -0.0082249845 -0.0536740840 -0.0513800615 0.0725146632 -0.0266541444 -0.0019892576 -0.0098029864 0.1265470789 0.0034189383 -0.0183987038 0.0021189922 -0.0181444082 0.0167388003 -0.0102042546 -0.0140603196 -0.0462032185 -0.0261829125 -0.0175371890 -0.0091099351 0.0195617438 -0.0192402780 0.0116431745 -0.0172836738 0.0047077569 -0.0045438645 -0.0040969533 0.0115598097 -0.0046355009 -0.0077948320 Gradient of iOther State 0.0000497843 -0.0001760800 0.0001480623 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001118089 -0.0003544543 0.0005993062 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0050319450 -0.0065217006 0.0109178010 0.0093988764 0.0068900210 0.0025170129 -0.0074372650 -0.0025551164 -0.0172569058 -0.0044963978 -0.0022379352 -0.0095670973 0.0003529373 -0.0012159004 0.0010148788 0.0040385347 0.0129222731 0.0031375093 0.0018176684 0.0002454667 -0.0009915740 0.0021012075 -0.0072199453 0.0084152567 0.0013067016 -0.0002027279 -0.0000654947 -0.0022119114 0.0004260993 0.0011312444 Gradient of iVec State. 0.0001238396 0.0003564786 0.0000098115 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006464208 -0.0008644572 -0.0015994032 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0983172385 -0.0147466851 -0.0427562830 -0.0419811851 0.0794046842 -0.0241371315 -0.0094265226 -0.0123581028 0.1092901731 -0.0010774595 -0.0206366390 -0.0074481051 -0.0177914709 0.0155228999 -0.0091893758 -0.0100217849 -0.0332809455 -0.0230454032 -0.0157195206 -0.0088644684 0.0185701698 -0.0171390705 0.0044232292 -0.0088684171 0.0060144585 -0.0047465923 -0.0041624479 0.0093478983 -0.0042094017 -0.0066635876 The angle between DerCp and UGrDif has cos= 0.149 and it is: 1.421 rad or : 81.42 degrees. The length**2 of DerCp is:0.0207 and GrDif is:0.0443 But the length of DerCp is:0.1438 and GrDif is:0.2105 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1438) and UGrDif(L=0.2105) is 81.42 degs Angle of Force (L=0.1916) and UGrDif(L=0.2105) is 8.00 degs Angle of Force (L=0.1916) and DerCp (L=0.1438) is 89.42 degs Projected Gradient of iVec State. 0.0000338143 -0.0000144835 -0.0000063782 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000052072 0.0000167612 0.0000206017 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000541521 -0.0000431824 -0.0000406527 0.0000213386 0.0000304825 0.0000282773 0.0000418747 0.0000259172 0.0000083809 -0.0000072046 -0.0000094545 -0.0000315609 0.0000031574 -0.0000121920 0.0000003899 -0.0000011363 -0.0000262457 -0.0000183468 -0.0000004939 -0.0000024850 -0.0000005278 -0.0000405758 0.0000295500 0.0000294182 0.0000025639 0.0000006182 0.0000051531 -0.0000043934 0.0000047139 0.0000052453 Projected Ivec Gradient: RMS= 0.00001 MAX= 0.00005 Leave Link 1003 at Thu May 7 18:47:51 2009, MaxMem= 157286400 cpu: 64.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.109290173 RMS 0.017488898 Leave Link 716 at Thu May 7 18:47:51 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 Thu May 7 18:47:52 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.448534866 ECS= 2.211702261 EG= 0.230219197 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.890456324 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1748781583 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 Thu May 7 18:47:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 18:47:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 18:47:55 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. Leave Link 401 at Thu May 7 18:47:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213619430971193 DIIS: error= 3.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213619430971193 IErMin= 1 ErrMin= 3.59D-05 ErrMax= 3.59D-05 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 6.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.69D-05 MaxDP=1.05D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213619184677370 Delta-E= -0.000000246294 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213619184677370 IErMin= 2 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 6.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D+00 0.156D+01 Coeff: -0.561D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=8.12D-05 DE=-2.46D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213619120889476 Delta-E= -0.000000063788 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213619120889476 IErMin= 3 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D+00-0.866D+00 0.160D+01 Coeff: 0.265D+00-0.866D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=2.50D-05 DE=-6.38D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213619116127546 Delta-E= -0.000000004762 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213619116127546 IErMin= 4 ErrMin= 6.60D-07 ErrMax= 6.60D-07 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 5.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D+00 0.615D+00-0.127D+01 0.184D+01 Coeff: -0.185D+00 0.615D+00-0.127D+01 0.184D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=9.33D-06 DE=-4.76D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213619115391822 Delta-E= -0.000000000736 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213619115391822 IErMin= 5 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 4.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D+00-0.528D+00 0.112D+01-0.187D+01 0.212D+01 Coeff: 0.158D+00-0.528D+00 0.112D+01-0.187D+01 0.212D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=7.42D-06 DE=-7.36D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213619115015916 Delta-E= -0.000000000376 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213619115015916 IErMin= 6 ErrMin= 2.84D-07 ErrMax= 2.84D-07 EMaxC= 1.00D-01 BMatC= 7.18D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D+00 0.523D+00-0.112D+01 0.200D+01-0.331D+01 0.307D+01 Coeff: -0.155D+00 0.523D+00-0.112D+01 0.200D+01-0.331D+01 0.307D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=1.08D-05 DE=-3.76D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213619114664994 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213619114664994 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 7.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-01-0.708D-01 0.157D+00-0.331D+00 0.880D+00-0.161D+01 Coeff-Com: 0.196D+01 Coeff: 0.208D-01-0.708D-01 0.157D+00-0.331D+00 0.880D+00-0.161D+01 Coeff: 0.196D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=7.25D-06 DE=-3.51D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213619114547868 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213619114547868 IErMin= 8 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D-01 BMatC= 6.87D-13 BMatP= 2.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-02-0.288D-01 0.590D-01-0.892D-01 0.162D+00 0.400D-01 Coeff-Com: -0.952D+00 0.180D+01 Coeff: 0.889D-02-0.288D-01 0.590D-01-0.892D-01 0.162D+00 0.400D-01 Coeff: -0.952D+00 0.180D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.32D-07 MaxDP=3.71D-06 DE=-1.17D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213619114523269 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213619114523269 IErMin= 9 ErrMin= 2.90D-08 ErrMax= 2.90D-08 EMaxC= 1.00D-01 BMatC= 9.74D-14 BMatP= 6.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-02 0.245D-01-0.538D-01 0.884D-01-0.971D-01 0.175D-02 Coeff-Com: 0.228D+00-0.655D+00 0.147D+01 Coeff: -0.728D-02 0.245D-01-0.538D-01 0.884D-01-0.971D-01 0.175D-02 Coeff: 0.228D+00-0.655D+00 0.147D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.03D-06 DE=-2.46D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213619114521364 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213619114521364 IErMin=10 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 9.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-02-0.764D-02 0.170D-01-0.282D-01 0.246D-01 0.158D-01 Coeff-Com: -0.876D-01 0.193D+00-0.609D+00 0.148D+01 Coeff: 0.225D-02-0.764D-02 0.170D-01-0.282D-01 0.246D-01 0.158D-01 Coeff: -0.876D-01 0.193D+00-0.609D+00 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.79D-08 MaxDP=2.31D-07 DE=-1.90D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213619114521094 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.06D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213619114521094 IErMin=11 ErrMin= 4.06D-09 ErrMax= 4.06D-09 EMaxC= 1.00D-01 BMatC= 1.08D-15 BMatP= 1.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-03 0.324D-02-0.698D-02 0.112D-01-0.869D-02-0.617D-02 Coeff-Com: 0.290D-01-0.524D-01 0.163D+00-0.609D+00 0.148D+01 Coeff: -0.965D-03 0.324D-02-0.698D-02 0.112D-01-0.869D-02-0.617D-02 Coeff: 0.290D-01-0.524D-01 0.163D+00-0.609D+00 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.50D-09 MaxDP=4.72D-08 DE=-2.70D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=7.50D-09 MaxDP=4.72D-08 DE=-2.70D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213619114521 A.U. after 12 cycles Convg = 0.7502D-08 -V/T = 1.0043 KE=-4.945143217141D+01 PE=-1.700170812340D+02 EE= 9.950725436161D+01 Leave Link 502 at Thu May 7 18:47:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 18:47:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213619114521 ONIOM: gridpoint 2 method: high system: model energy: -230.570340289628 ONIOM: gridpoint 3 method: low system: real energy: 0.133169369934 ONIOM: extrapolated energy = -230.650790034215 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1442) and UGrDif(L=0.2105) is 81.35 degs Angle of Force (L=0.1916) and UGrDif(L=0.2105) is 8.02 degs Angle of Force (L=0.1916) and DerCp (L=0.1442) is 89.37 degs Conical Intersection: SCoef= 0.00018496 EDif= -0.00001947 (' Scaled Projected Gradient of iVec State. ') 0.0000244875 -0.0000104080 -0.0000046392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000036632 0.0000120710 0.0000145998 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000330406 -0.0000399498 -0.0000455626 0.0000113396 0.0000440178 0.0000231584 0.0000417126 0.0000241349 0.0000328407 -0.0000064283 -0.0000128747 -0.0000308860 -0.0000002887 -0.0000089876 -0.0000015717 -0.0000039148 -0.0000353669 -0.0000233956 -0.0000038671 -0.0000042172 0.0000032051 -0.0000349405 0.0000279930 0.0000241350 0.0000034180 -0.0000002365 0.0000043793 -0.0000021410 0.0000038240 0.0000037368 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 18:47:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024488 0.000010408 0.000004639 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.000003663 -0.000012071 -0.000014600 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000033041 0.000039950 0.000045563 32 6 -0.000011340 -0.000044018 -0.000023158 33 6 -0.000041713 -0.000024135 -0.000032841 34 6 0.000006428 0.000012875 0.000030886 35 1 0.000000289 0.000008988 0.000001572 36 6 0.000003915 0.000035367 0.000023396 37 1 0.000003867 0.000004217 -0.000003205 38 6 0.000034940 -0.000027993 -0.000024135 39 1 -0.000003418 0.000000236 -0.000004379 40 1 0.000002141 -0.000003824 -0.000003737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045563 RMS 0.000012118 Leave Link 716 at Thu May 7 18:47:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028299 RMS 0.000004486 Search for a local minimum. Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 Eigenvalues --- 0.00313 0.00535 0.00678 0.00744 0.00768 Eigenvalues --- 0.00857 0.00960 0.01084 0.01254 0.01345 Eigenvalues --- 0.01368 0.01546 0.01845 0.02079 0.02335 Eigenvalues --- 0.02366 0.02684 0.03446 0.03606 0.03851 Eigenvalues --- 0.03918 0.04020 0.04236 0.04447 0.04772 Eigenvalues --- 0.04952 0.05007 0.05091 0.05159 0.05168 Eigenvalues --- 0.05180 0.05214 0.05419 0.05764 0.06479 Eigenvalues --- 0.06850 0.07197 0.07534 0.07880 0.08011 Eigenvalues --- 0.08085 0.08109 0.08327 0.08404 0.08570 Eigenvalues --- 0.08685 0.08959 0.09161 0.09993 0.10990 Eigenvalues --- 0.11076 0.11948 0.11998 0.12155 0.12193 Eigenvalues --- 0.12375 0.12430 0.12737 0.14202 0.15421 Eigenvalues --- 0.15642 0.15976 0.16024 0.16299 0.18964 Eigenvalues --- 0.20360 0.21832 0.21896 0.21915 0.21940 Eigenvalues --- 0.22674 0.23810 0.26204 0.27432 0.29751 Eigenvalues --- 0.29949 0.31086 0.31091 0.31092 0.31096 Eigenvalues --- 0.31161 0.31172 0.31305 0.31311 0.31314 Eigenvalues --- 0.31325 0.31327 0.31339 0.31341 0.31370 Eigenvalues --- 0.31380 0.31381 0.31385 0.31400 0.31402 Eigenvalues --- 0.31415 0.31418 0.31542 0.31732 0.31975 Eigenvalues --- 0.32025 0.32467 0.32639 0.33157 0.33626 Eigenvalues --- 0.34449 0.36309 0.36542 0.36794 0.37035 Eigenvalues --- 0.39750 0.40966 0.52976 0.549821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 67.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026722 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.84925 0.00000 0.00000 -0.00001 -0.00001 2.84923 R4 2.80349 0.00000 0.00000 0.00001 0.00001 2.80351 R5 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.82997 0.00000 0.00000 0.00001 0.00001 2.82997 R8 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.80811 0.00000 0.00000 0.00002 0.00002 2.80813 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.84529 0.00000 0.00000 0.00001 0.00001 2.84530 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R16 2.82330 0.00000 0.00000 0.00002 0.00002 2.82332 R17 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.83982 0.00000 0.00000 0.00002 0.00002 2.83983 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.81454 0.00000 0.00000 0.00002 0.00002 2.81456 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.83842 0.00000 0.00000 0.00002 0.00002 2.83843 R26 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.88217 0.00000 0.00000 0.00000 0.00000 2.88217 R29 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R30 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 R31 2.80771 -0.00002 0.00000 -0.00008 -0.00008 2.80763 R32 2.74781 0.00001 0.00000 0.00005 0.00005 2.74786 R33 2.74776 0.00003 0.00000 0.00004 0.00004 2.74780 R34 2.77093 -0.00002 0.00000 -0.00002 -0.00002 2.77090 R35 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 R36 2.77100 -0.00003 0.00000 -0.00007 -0.00007 2.77093 R37 2.03538 0.00000 0.00000 0.00000 0.00000 2.03539 R38 2.63562 0.00001 0.00000 0.00002 0.00002 2.63564 R39 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R40 2.63561 0.00001 0.00000 0.00000 0.00000 2.63561 R41 2.02928 0.00000 0.00000 0.00000 0.00000 2.02929 A1 1.88344 0.00000 0.00000 0.00003 0.00003 1.88346 A2 1.85290 0.00000 0.00000 0.00001 0.00001 1.85291 A3 1.91726 0.00000 0.00000 -0.00001 -0.00001 1.91725 A4 1.89385 0.00000 0.00000 0.00007 0.00007 1.89392 A5 1.87452 0.00000 0.00000 0.00008 0.00008 1.87460 A6 2.03703 0.00000 0.00000 -0.00017 -0.00017 2.03686 A7 1.90053 0.00000 0.00000 -0.00003 -0.00003 1.90050 A8 1.91182 0.00000 0.00000 0.00007 0.00007 1.91188 A9 1.92267 0.00000 0.00000 -0.00008 -0.00008 1.92260 A10 1.88161 0.00000 0.00000 0.00001 0.00001 1.88163 A11 1.94937 0.00000 0.00000 -0.00004 -0.00004 1.94933 A12 1.89719 0.00000 0.00000 0.00007 0.00007 1.89726 A13 1.91131 0.00000 0.00000 -0.00001 -0.00001 1.91129 A14 1.90093 0.00000 0.00000 0.00003 0.00003 1.90095 A15 1.96832 0.00000 0.00000 -0.00002 -0.00002 1.96829 A16 1.87415 0.00000 0.00000 0.00000 0.00000 1.87415 A17 1.89580 0.00000 0.00000 -0.00003 -0.00003 1.89577 A18 1.91103 0.00000 0.00000 0.00004 0.00004 1.91107 A19 1.91565 0.00000 0.00000 -0.00001 -0.00001 1.91564 A20 1.89013 0.00000 0.00000 0.00000 0.00000 1.89013 A21 1.97974 0.00000 0.00000 0.00002 0.00002 1.97977 A22 1.85791 0.00000 0.00000 0.00000 0.00000 1.85790 A23 1.93282 0.00000 0.00000 -0.00001 -0.00001 1.93281 A24 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A25 1.91606 0.00000 0.00000 -0.00003 -0.00003 1.91603 A26 1.93978 0.00000 0.00000 0.00001 0.00001 1.93979 A27 1.91606 0.00000 0.00000 0.00004 0.00004 1.91610 A28 1.84959 0.00000 0.00000 -0.00001 -0.00001 1.84958 A29 1.90675 0.00000 0.00000 -0.00002 -0.00002 1.90673 A30 1.93438 0.00000 0.00000 0.00000 0.00000 1.93438 A31 1.93208 0.00000 0.00000 -0.00003 -0.00003 1.93205 A32 1.91592 0.00000 0.00000 0.00001 0.00001 1.91593 A33 1.90405 0.00000 0.00000 0.00005 0.00005 1.90410 A34 1.84838 0.00000 0.00000 -0.00001 -0.00001 1.84837 A35 1.93454 0.00000 0.00000 -0.00004 -0.00004 1.93450 A36 1.92853 0.00000 0.00000 0.00001 0.00001 1.92854 A37 1.92118 0.00000 0.00000 0.00001 0.00001 1.92120 A38 1.90998 0.00000 0.00000 -0.00002 -0.00002 1.90996 A39 1.94282 0.00000 0.00000 0.00001 0.00001 1.94283 A40 1.86811 0.00000 0.00000 0.00000 0.00000 1.86811 A41 1.90162 0.00000 0.00000 0.00001 0.00001 1.90164 A42 1.91863 0.00000 0.00000 -0.00002 -0.00002 1.91861 A43 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A44 1.90382 0.00000 0.00000 -0.00001 -0.00001 1.90381 A45 1.95228 0.00000 0.00000 0.00002 0.00002 1.95229 A46 1.87219 0.00000 0.00000 0.00000 0.00000 1.87218 A47 1.91332 0.00000 0.00000 -0.00001 -0.00001 1.91331 A48 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A49 1.92027 0.00000 0.00000 -0.00002 -0.00002 1.92026 A50 1.88529 0.00000 0.00000 0.00003 0.00003 1.88532 A51 2.02497 0.00000 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1.29135 D48 -2.87638 0.00000 0.00000 0.00014 0.00014 -2.87624 D49 1.28857 0.00000 0.00000 0.00009 0.00009 1.28867 D50 -2.96024 0.00000 0.00000 0.00007 0.00007 -2.96017 D51 -0.84469 0.00000 0.00000 0.00012 0.00012 -0.84457 D52 -0.55151 0.00000 0.00000 -0.00009 -0.00009 -0.55160 D53 1.49694 0.00000 0.00000 -0.00010 -0.00010 1.49684 D54 -2.66196 0.00000 0.00000 -0.00012 -0.00012 -2.66208 D55 -2.68329 0.00000 0.00000 -0.00006 -0.00006 -2.68336 D56 -0.63485 0.00000 0.00000 -0.00007 -0.00007 -0.63492 D57 1.48944 0.00000 0.00000 -0.00010 -0.00010 1.48935 D58 1.55634 0.00000 0.00000 -0.00004 -0.00004 1.55631 D59 -2.67840 0.00000 0.00000 -0.00004 -0.00004 -2.67844 D60 -0.55411 0.00000 0.00000 -0.00007 -0.00007 -0.55418 D61 -1.12859 0.00000 0.00000 0.00008 0.00008 -1.12851 D62 0.91627 0.00000 0.00000 0.00007 0.00007 0.91634 D63 3.02889 0.00000 0.00000 0.00008 0.00008 3.02897 D64 3.03272 0.00000 0.00000 0.00005 0.00005 3.03277 D65 -1.20561 0.00000 0.00000 0.00004 0.00004 -1.20557 D66 0.90702 0.00000 0.00000 0.00005 0.00005 0.90706 D67 0.99067 0.00000 0.00000 0.00005 0.00005 0.99072 D68 3.03553 0.00000 0.00000 0.00005 0.00005 3.03557 D69 -1.13504 0.00000 0.00000 0.00005 0.00005 -1.13499 D70 0.50835 0.00000 0.00000 0.00006 0.00006 0.50841 D71 2.54099 0.00000 0.00000 0.00007 0.00007 2.54106 D72 -1.63961 0.00000 0.00000 0.00011 0.00011 -1.63950 D73 -1.61699 0.00000 0.00000 0.00005 0.00005 -1.61695 D74 0.41564 0.00000 0.00000 0.00006 0.00006 0.41571 D75 2.51823 0.00000 0.00000 0.00010 0.00010 2.51833 D76 2.61869 0.00000 0.00000 0.00006 0.00006 2.61874 D77 -1.63186 0.00000 0.00000 0.00007 0.00007 -1.63179 D78 0.47073 0.00000 0.00000 0.00011 0.00011 0.47083 D79 3.11566 0.00000 0.00000 -0.00020 -0.00020 3.11546 D80 -1.15996 0.00000 0.00000 -0.00016 -0.00016 -1.16012 D81 0.88026 0.00000 0.00000 -0.00021 -0.00021 0.88005 D82 0.95011 0.00000 0.00000 -0.00015 -0.00015 0.94996 D83 2.95768 0.00000 0.00000 -0.00011 -0.00011 2.95757 D84 -1.28528 0.00000 0.00000 -0.00016 -0.00016 -1.28544 D85 -1.05833 0.00000 0.00000 -0.00016 -0.00016 -1.05849 D86 0.94923 0.00000 0.00000 -0.00012 -0.00012 0.94912 D87 2.98946 0.00000 0.00000 -0.00017 -0.00017 2.98929 D88 1.59909 0.00000 0.00000 0.00020 0.00020 1.59929 D89 -2.94125 0.00000 0.00000 0.00027 0.00027 -2.94098 D90 -0.42810 0.00000 0.00000 0.00023 0.00023 -0.42788 D91 1.31474 0.00000 0.00000 0.00029 0.00029 1.31504 D92 -2.64460 0.00000 0.00000 0.00015 0.00015 -2.64445 D93 -0.90175 0.00000 0.00000 0.00022 0.00022 -0.90154 D94 -2.92950 0.00000 0.00000 -0.00002 -0.00002 -2.92953 D95 0.11661 0.00001 0.00000 0.00005 0.00005 0.11666 D96 1.24953 -0.00001 0.00000 -0.00009 -0.00009 1.24944 D97 -1.98754 0.00000 0.00000 -0.00002 -0.00002 -1.98756 D98 2.92956 0.00000 0.00000 -0.00013 -0.00013 2.92943 D99 -0.11682 0.00000 0.00000 -0.00001 -0.00001 -0.11683 D100 -1.24954 0.00001 0.00000 0.00000 0.00000 -1.24953 D101 1.98727 0.00001 0.00000 0.00012 0.00012 1.98739 D102 -0.73012 0.00000 0.00000 0.00014 0.00014 -0.72998 D103 2.47638 0.00000 0.00000 0.00016 0.00016 2.47655 D104 2.50642 -0.00001 0.00000 0.00007 0.00007 2.50649 D105 -0.57027 0.00000 0.00000 0.00010 0.00010 -0.57017 D106 0.73013 0.00000 0.00000 0.00001 0.00001 0.73014 D107 -2.47655 0.00000 0.00000 0.00001 0.00001 -2.47654 D108 -2.50614 0.00000 0.00000 -0.00011 -0.00011 -2.50626 D109 0.57036 0.00000 0.00000 -0.00011 -0.00011 0.57025 D110 3.07836 0.00001 0.00000 0.00074 0.00074 3.07911 D111 -0.12161 0.00000 0.00000 -0.00015 -0.00015 -0.12176 D112 -0.13034 0.00001 0.00000 0.00072 0.00072 -0.12962 D113 2.95287 0.00000 0.00000 -0.00017 -0.00017 2.95270 D114 -3.07836 -0.00001 0.00000 -0.00080 -0.00080 -3.07916 D115 0.12162 0.00000 0.00000 0.00009 0.00009 0.12171 D116 0.13052 -0.00001 0.00000 -0.00080 -0.00080 0.12972 D117 -2.95268 0.00000 0.00000 0.00009 0.00009 -2.95260 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-3.301211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.124 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1247 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5078 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4835 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1222 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1225 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4976 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1223 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1216 -DE/DX = 0.0 ! ! R10 R(7,10) 1.486 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1247 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1218 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5057 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1215 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1218 -DE/DX = 0.0 ! ! R16 R(13,16) 1.494 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1214 -DE/DX = 0.0 ! ! R18 R(16,18) 1.1219 -DE/DX = 0.0 ! ! R19 R(16,19) 1.5028 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1247 -DE/DX = 0.0 ! ! R21 R(19,21) 1.1218 -DE/DX = 0.0 ! ! R22 R(19,22) 1.4894 -DE/DX = 0.0 ! ! R23 R(22,23) 1.1216 -DE/DX = 0.0 ! ! R24 R(22,24) 1.1224 -DE/DX = 0.0 ! ! R25 R(22,25) 1.502 -DE/DX = 0.0 ! ! R26 R(25,26) 1.1222 -DE/DX = 0.0 ! ! R27 R(25,27) 1.1225 -DE/DX = 0.0 ! ! R28 R(25,28) 1.5252 -DE/DX = 0.0 ! ! R29 R(28,29) 1.1248 -DE/DX = 0.0 ! ! R30 R(28,30) 1.1239 -DE/DX = 0.0 ! ! R31 R(28,31) 1.4858 -DE/DX = 0.0 ! ! R32 R(31,32) 1.4541 -DE/DX = 0.0 ! ! R33 R(31,33) 1.4541 -DE/DX = 0.0 ! ! R34 R(32,34) 1.4663 -DE/DX = 0.0 ! ! R35 R(32,35) 1.0771 -DE/DX = 0.0 ! ! R36 R(33,36) 1.4664 -DE/DX = 0.0 ! ! R37 R(33,37) 1.0771 -DE/DX = 0.0 ! ! R38 R(34,38) 1.3947 -DE/DX = 0.0 ! ! R39 R(34,39) 1.0739 -DE/DX = 0.0 ! ! R40 R(36,38) 1.3947 -DE/DX = 0.0 ! ! R41 R(36,40) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9129 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.1633 -DE/DX = 0.0 ! ! A3 A(2,1,38) 109.8509 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5098 -DE/DX = 0.0 ! ! A5 A(3,1,38) 107.402 -DE/DX = 0.0 ! ! A6 A(4,1,38) 116.713 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.8923 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.539 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.1611 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8085 -DE/DX = 0.0 ! ! A11 A(5,4,7) 111.6906 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.7007 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.5098 -DE/DX = 0.0 ! ! A14 A(4,7,9) 108.9151 -DE/DX = 0.0 ! ! A15 A(4,7,10) 112.7763 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.381 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6214 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.494 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.7585 -DE/DX = 0.0 ! ! A20 A(7,10,12) 108.2966 -DE/DX = 0.0 ! ! A21 A(7,10,13) 113.431 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.4501 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.7426 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8749 -DE/DX = 0.0 ! ! A25 A(10,13,14) 109.7822 -DE/DX = 0.0 ! ! A26 A(10,13,15) 111.141 -DE/DX = 0.0 ! ! A27 A(10,13,16) 109.7822 -DE/DX = 0.0 ! ! A28 A(14,13,15) 105.9737 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.2487 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.8318 -DE/DX = 0.0 ! ! A31 A(13,16,17) 110.7002 -DE/DX = 0.0 ! ! A32 A(13,16,18) 109.7741 -DE/DX = 0.0 ! ! A33 A(13,16,19) 109.094 -DE/DX = 0.0 ! ! A34 A(17,16,18) 105.9043 -DE/DX = 0.0 ! ! A35 A(17,16,19) 110.8411 -DE/DX = 0.0 ! ! A36 A(18,16,19) 110.4965 -DE/DX = 0.0 ! ! A37 A(16,19,20) 110.0758 -DE/DX = 0.0 ! ! A38 A(16,19,21) 109.4339 -DE/DX = 0.0 ! ! A39 A(16,19,22) 111.3154 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.0349 -DE/DX = 0.0 ! ! A41 A(20,19,22) 108.955 -DE/DX = 0.0 ! ! A42 A(21,19,22) 109.9293 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.5896 -DE/DX = 0.0 ! ! A44 A(19,22,24) 109.0809 -DE/DX = 0.0 ! ! A45 A(19,22,25) 111.8573 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.2683 -DE/DX = 0.0 ! ! A47 A(23,22,25) 109.6252 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.3069 -DE/DX = 0.0 ! ! A49 A(22,25,26) 110.0234 -DE/DX = 0.0 ! ! A50 A(22,25,27) 108.0192 -DE/DX = 0.0 ! ! A51 A(22,25,28) 116.0222 -DE/DX = 0.0 ! ! A52 A(26,25,27) 106.9904 -DE/DX = 0.0 ! ! A53 A(26,25,28) 108.088 -DE/DX = 0.0 ! ! A54 A(27,25,28) 107.314 -DE/DX = 0.0 ! ! A55 A(25,28,29) 104.1387 -DE/DX = 0.0 ! ! A56 A(25,28,30) 109.6689 -DE/DX = 0.0 ! ! A57 A(25,28,31) 103.2417 -DE/DX = 0.0 ! ! A58 A(29,28,30) 107.7009 -DE/DX = 0.0 ! ! A59 A(29,28,31) 121.7497 -DE/DX = 0.0 ! ! A60 A(30,28,31) 109.7281 -DE/DX = 0.0 ! ! A61 A(28,31,32) 119.7767 -DE/DX = 0.0 ! ! A62 A(28,31,33) 119.7803 -DE/DX = 0.0 ! ! A63 A(32,31,33) 83.2414 -DE/DX = 0.0 ! ! A64 A(31,32,34) 120.5549 -DE/DX = 0.0 ! ! A65 A(31,32,35) 119.8923 -DE/DX = 0.0 ! ! A66 A(34,32,35) 119.3291 -DE/DX = 0.0 ! ! A67 A(31,33,36) 120.5555 -DE/DX = 0.0 ! ! A68 A(31,33,37) 119.8918 -DE/DX = 0.0 ! ! A69 A(36,33,37) 119.3302 -DE/DX = 0.0 ! ! A70 A(32,34,38) 115.5797 -DE/DX = 0.0 ! ! A71 A(32,34,39) 120.6391 -DE/DX = 0.0 ! ! A72 A(38,34,39) 123.6685 -DE/DX = 0.0 ! ! A73 A(33,36,38) 115.5779 -DE/DX = 0.0 ! ! A74 A(33,36,40) 120.6395 -DE/DX = 0.0 ! ! A75 A(38,36,40) 123.6693 -DE/DX = 0.0 ! ! A76 A(1,38,34) 123.4658 -DE/DX = 0.0 ! ! A77 A(1,38,36) 123.4731 -DE/DX = 0.0 ! ! A78 A(34,38,36) 112.9711 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 175.2615 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 57.5866 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -61.9331 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 59.4934 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -58.1816 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -177.7012 -DE/DX = 0.0 ! ! D7 D(38,1,4,5) -61.9427 -DE/DX = 0.0 ! ! D8 D(38,1,4,6) -179.6177 -DE/DX = 0.0 ! ! D9 D(38,1,4,7) 60.8627 -DE/DX = 0.0 ! ! D10 D(2,1,38,34) 15.2173 -DE/DX = 0.0 ! ! D11 D(2,1,38,36) -161.09 -DE/DX = 0.0 ! ! D12 D(3,1,38,34) 132.3363 -DE/DX = 0.0 ! ! D13 D(3,1,38,36) -43.971 -DE/DX = 0.0 ! ! D14 D(4,1,38,34) -105.6469 -DE/DX = 0.0 ! ! D15 D(4,1,38,36) 78.0458 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 30.2356 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 147.3921 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) -90.8407 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 151.3835 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) -91.46 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) 30.3071 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) -89.7921 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) 27.3645 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 149.1316 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 54.346 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -61.4832 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) 178.8052 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -67.2348 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 176.936 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) 57.2243 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) 175.7854 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) 59.9562 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) -59.7554 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) 75.0191 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) -41.8941 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) -164.8697 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) -161.0561 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 82.0307 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -40.9449 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) -44.9327 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -161.8459 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 75.1785 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -163.0123 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) -46.4515 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) 74.7604 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -42.5772 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) 73.9837 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) -164.8045 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 73.8299 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -169.6093 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -48.3974 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -31.599 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) 85.7683 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) -152.5188 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -153.7414 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -36.374 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) 85.3388 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) 89.1718 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) -153.4608 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -31.748 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) -64.6634 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) 52.4983 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) 173.5426 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) 173.7621 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) -69.0762 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) 51.9682 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) 56.7611 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) 173.9228 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) -65.0329 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 29.1266 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) 145.5882 -DE/DX = 0.0 ! ! D72 D(19,22,25,28) -93.9427 -DE/DX = 0.0 ! ! D73 D(23,22,25,26) -92.647 -DE/DX = 0.0 ! ! D74 D(23,22,25,27) 23.8147 -DE/DX = 0.0 ! ! D75 D(23,22,25,28) 144.2838 -DE/DX = 0.0 ! ! D76 D(24,22,25,26) 150.0398 -DE/DX = 0.0 ! ! D77 D(24,22,25,27) -93.4985 -DE/DX = 0.0 ! ! D78 D(24,22,25,28) 26.9706 -DE/DX = 0.0 ! ! D79 D(22,25,28,29) 178.5141 -DE/DX = 0.0 ! ! D80 D(22,25,28,30) -66.4609 -DE/DX = 0.0 ! ! D81 D(22,25,28,31) 50.4352 -DE/DX = 0.0 ! ! D82 D(26,25,28,29) 54.4376 -DE/DX = 0.0 ! ! D83 D(26,25,28,30) 169.4625 -DE/DX = 0.0 ! ! D84 D(26,25,28,31) -73.6413 -DE/DX = 0.0 ! ! D85 D(27,25,28,29) -60.6379 -DE/DX = 0.0 ! ! D86 D(27,25,28,30) 54.3871 -DE/DX = 0.0 ! ! D87 D(27,25,28,31) 171.2833 -DE/DX = 0.0 ! ! D88 D(25,28,31,32) 91.6213 -DE/DX = 0.0 ! ! D89 D(25,28,31,33) -168.521 -DE/DX = 0.0 ! ! D90 D(29,28,31,32) -24.5284 -DE/DX = 0.0 ! ! D91 D(29,28,31,33) 75.3292 -DE/DX = 0.0 ! ! D92 D(30,28,31,32) -151.5244 -DE/DX = 0.0 ! ! D93 D(30,28,31,33) -51.6667 -DE/DX = 0.0 ! ! D94 D(28,31,32,34) -167.8482 -DE/DX = 0.0 ! ! D95 D(28,31,32,35) 6.6813 -DE/DX = 0.0 ! ! D96 D(33,31,32,34) 71.5928 -DE/DX = 0.0 ! ! D97 D(33,31,32,35) -113.8777 -DE/DX = 0.0 ! ! D98 D(28,31,33,36) 167.8514 -DE/DX = 0.0 ! ! D99 D(28,31,33,37) -6.6933 -DE/DX = 0.0 ! ! D100 D(32,31,33,36) -71.5931 -DE/DX = 0.0 ! ! D101 D(32,31,33,37) 113.8622 -DE/DX = 0.0 ! ! D102 D(31,32,34,38) -41.8327 -DE/DX = 0.0 ! ! D103 D(31,32,34,39) 141.8863 -DE/DX = 0.0 ! ! D104 D(35,32,34,38) 143.6072 -DE/DX = 0.0 ! ! D105 D(35,32,34,39) -32.6738 -DE/DX = 0.0 ! ! D106 D(31,33,36,38) 41.8334 -DE/DX = 0.0 ! ! D107 D(31,33,36,40) -141.8957 -DE/DX = 0.0 ! ! D108 D(37,33,36,38) -143.5915 -DE/DX = 0.0 ! ! D109 D(37,33,36,40) 32.6793 -DE/DX = 0.0 ! ! D110 D(32,34,38,1) 176.3772 -DE/DX = 0.0 ! ! D111 D(32,34,38,36) -6.968 -DE/DX = 0.0 ! ! D112 D(39,34,38,1) -7.4678 -DE/DX = 0.0 ! ! D113 D(39,34,38,36) 169.1871 -DE/DX = 0.0 ! ! D114 D(33,36,38,1) -176.3772 -DE/DX = 0.0 ! ! D115 D(33,36,38,34) 6.9682 -DE/DX = 0.0 ! ! D116 D(40,36,38,1) 7.4782 -DE/DX = 0.0 ! ! D117 D(40,36,38,34) -169.1764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 40 0.315 Angstoms. Leave Link 103 at Thu May 7 18:47:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553118 4.523757 1.316478 2 1 0 2.220633 3.658430 1.952130 3 1 0 1.641093 4.964375 0.827560 4 6 0 3.437166 3.940842 0.243166 5 1 0 3.726266 4.756011 -0.471868 6 1 0 2.866161 3.165133 -0.333243 7 6 0 4.638669 3.293307 0.859408 8 1 0 4.372797 2.901522 1.876993 9 1 0 4.940977 2.415031 0.230695 10 6 0 5.788235 4.225091 0.995170 11 1 0 5.468360 5.143854 1.559529 12 1 0 6.085382 4.569551 -0.030276 13 6 0 6.995344 3.596790 1.639487 14 1 0 7.504909 2.916217 0.908141 15 1 0 6.700296 2.951147 2.508130 16 6 0 7.950868 4.661780 2.069466 17 1 0 8.966863 4.228223 2.262883 18 1 0 8.086935 5.406472 1.241439 19 6 0 7.414067 5.335982 3.300563 20 1 0 6.289579 5.337320 3.280761 21 1 0 7.726053 4.756973 4.209285 22 6 0 7.897804 6.740902 3.402960 23 1 0 9.011221 6.746346 3.538108 24 1 0 7.676248 7.276214 2.441681 25 6 0 7.247878 7.474546 4.541136 26 1 0 6.976104 6.754036 5.357466 27 1 0 8.001405 8.187319 4.970201 28 6 0 6.004119 8.285089 4.191488 29 1 0 5.672955 8.718268 5.175236 30 1 0 6.286583 9.140358 3.519269 31 6 0 5.164827 7.314490 3.442449 32 6 0 4.190406 6.502747 4.153734 33 6 0 3.992917 7.780721 2.718902 34 6 0 3.544856 5.363768 3.493386 35 1 0 4.003454 6.681749 5.199250 36 6 0 3.307048 6.902460 1.765789 37 1 0 3.675125 8.805342 2.815139 38 6 0 3.150382 5.577709 2.172844 39 1 0 3.345270 4.458285 4.035076 40 1 0 2.906693 7.295199 0.850024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124006 0.000000 3 H 1.124711 1.818245 0.000000 4 C 1.507756 2.116663 2.148259 0.000000 5 H 2.151372 3.057349 2.465741 1.122210 0.000000 6 H 2.159961 2.425485 2.466886 1.122505 1.813806 7 C 2.464233 2.678480 3.432047 1.497553 2.178137 8 H 2.501411 2.282622 3.580347 2.150577 3.061746 9 H 3.365638 3.451036 4.212439 2.142359 2.729342 10 C 3.264725 3.736932 4.215854 2.484720 2.585691 11 H 2.990357 3.592819 3.900765 2.702924 2.704050 12 H 3.780574 4.438058 4.543510 2.735525 2.407322 13 C 4.549393 4.785332 5.585474 3.837801 4.060601 14 H 5.222180 5.437313 6.211746 4.247186 4.423507 15 H 4.592627 4.569109 5.698503 4.093601 4.580696 16 C 5.451766 5.818597 6.437947 4.922259 4.930976 17 H 6.489927 6.777377 7.501265 5.894013 5.934752 18 H 5.604280 6.162324 6.474228 4.976442 4.730112 19 C 5.312733 5.621762 6.291349 5.206711 5.307305 20 H 4.299005 4.597853 5.269318 4.394701 4.581564 21 H 5.931441 6.050719 6.964612 5.898366 6.157231 22 C 6.151001 6.620937 6.995368 6.141818 6.029578 23 H 7.182106 7.626443 8.052408 7.056741 6.926189 24 H 5.923560 6.564431 6.661312 5.824774 5.517476 25 C 6.414542 6.821941 7.178275 6.743970 6.702417 26 H 6.392694 6.617673 7.223938 6.825995 6.966684 27 H 7.513668 7.939579 8.246357 7.823663 7.724429 28 C 5.858559 6.382434 6.432662 6.407104 6.276137 29 H 6.497486 6.921625 7.017828 7.221348 7.167905 30 H 6.332777 7.002814 6.801817 6.773995 6.458088 31 C 4.373668 4.925048 4.977689 4.960013 4.892561 32 C 3.827158 4.100879 4.464193 4.735322 4.966157 33 C 3.827223 4.552166 4.127960 4.602478 4.404656 34 C 2.535368 2.652775 3.300069 3.549682 4.015659 35 H 4.672935 4.781495 5.257547 5.691750 5.995572 36 C 2.535453 3.426186 2.722472 3.332641 3.128913 37 H 4.672992 5.417659 4.779203 5.507724 5.215756 38 C 1.483544 2.144010 2.112799 2.546612 2.828663 39 H 2.832414 2.498648 3.667221 3.828155 4.532808 40 H 2.832576 3.861529 2.652355 3.449840 2.977680 6 7 8 9 10 6 H 0.000000 7 C 2.140241 0.000000 8 H 2.687859 1.122347 0.000000 9 H 2.277178 1.121623 1.808259 0.000000 10 C 3.380342 1.485986 2.129064 2.139762 0.000000 11 H 3.777481 2.145479 2.515769 3.080650 1.124699 12 H 3.525275 2.124456 3.058259 2.453512 1.121824 13 C 4.596536 2.500908 2.723520 2.757113 1.505661 14 H 4.808428 2.891350 3.278570 2.698864 2.160485 15 H 4.777005 2.661891 2.412063 2.927342 2.178034 16 C 5.819554 3.782541 3.992261 4.181914 2.453933 17 H 6.714804 4.645112 4.797342 4.860577 3.422101 18 H 5.895737 4.062260 4.524769 4.457283 2.596215 19 C 6.212937 4.223102 4.147587 4.906345 3.031872 20 H 5.431318 3.573016 3.402607 4.434118 2.590816 21 H 6.840107 4.784970 4.486269 5.391708 3.790590 22 C 7.215453 5.383078 5.430939 6.125296 4.071491 23 H 8.097790 6.182081 6.249556 6.801923 4.817769 24 H 6.909278 5.253001 5.510861 6.000105 3.868635 25 C 7.844109 6.151898 6.022981 7.035651 5.026270 26 H 7.883909 6.137815 5.807992 7.018011 5.180369 27 H 8.928583 7.222047 7.118594 8.071458 6.033096 28 C 7.518904 6.155087 6.082836 7.160707 5.171715 29 H 8.310159 7.009017 6.812001 8.044568 6.137987 30 H 7.889515 6.631628 6.729244 7.606273 5.547908 31 C 6.062745 4.808207 4.748921 5.862607 3.990263 32 C 5.746847 4.621042 4.264463 5.715156 4.209193 33 C 5.647019 4.900164 4.965855 5.990044 4.340153 34 C 4.465166 3.524354 3.059554 4.614038 3.545478 35 H 6.653458 5.542496 5.046179 6.615918 5.186030 36 C 4.309052 3.952307 4.141944 5.016299 3.730745 37 H 6.509891 5.927548 6.018468 7.008409 5.362483 38 C 3.490240 3.026319 2.956992 4.120765 3.189790 39 H 4.580829 3.621453 2.852480 4.603746 3.906851 40 H 4.296418 4.360616 4.744316 5.323337 4.213066 11 12 13 14 15 11 H 0.000000 12 H 1.799450 0.000000 13 C 2.175196 2.135978 0.000000 14 H 3.087751 2.372593 1.121475 0.000000 15 H 2.688024 3.072597 1.121806 1.791253 0.000000 16 C 2.579782 2.810242 1.494025 2.143489 2.163937 17 H 3.684102 3.698379 2.161994 2.386209 2.613120 18 H 2.650865 2.514739 2.150573 2.578995 3.091261 19 C 2.617993 3.667057 2.441166 3.403998 2.612443 20 H 1.916891 3.405016 2.494259 3.601124 2.541548 21 H 3.502579 4.549814 2.912700 3.786138 2.684607 22 C 3.442528 4.448230 3.716142 4.583307 4.073941 23 H 4.362868 5.102189 4.193831 4.884218 4.561224 24 H 3.193731 3.995929 3.826918 4.625005 4.434309 25 C 4.181960 5.539693 4.849776 5.834645 4.989399 26 H 4.392073 5.881592 4.877698 5.899575 4.759911 27 H 5.226058 6.462520 5.760101 6.673182 5.930613 28 C 4.132990 5.624511 5.429123 6.469740 5.636426 29 H 5.088382 6.669281 6.362371 7.431552 6.436503 30 H 4.525717 5.790685 5.896360 6.858735 6.284894 31 C 2.889495 4.521276 4.519154 5.589590 4.719044 32 C 3.195255 4.983385 4.757488 5.863703 4.649884 33 C 3.236379 4.716780 5.261652 6.267085 5.540678 34 C 2.736427 4.416022 4.297094 5.325037 4.092465 35 H 4.214100 6.011968 5.580348 6.697241 5.332211 36 C 2.794014 4.048143 4.954486 5.852157 5.260996 37 H 4.265998 5.643373 6.287687 7.279126 6.596780 38 C 2.436679 3.805831 4.358008 5.257844 4.428671 39 H 3.332544 4.903844 4.450175 5.427550 3.982364 40 H 3.419623 4.278803 5.569430 6.349997 6.000961 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121921 1.790500 0.000000 19 C 1.502766 2.171425 2.167420 0.000000 20 H 2.164133 3.071485 2.719210 1.124663 0.000000 21 H 2.153701 2.368051 3.059443 1.121768 1.806216 22 C 2.470581 2.959091 2.547282 1.489391 2.138074 23 H 2.761643 2.822961 2.815005 2.143934 3.075535 24 H 2.655038 3.314801 2.259464 2.137970 2.527096 25 C 3.809856 4.322495 3.983585 2.477922 2.659815 26 H 4.017294 4.463104 4.471191 2.536442 2.605975 27 H 4.565769 4.892456 4.652321 3.356006 3.729215 28 C 4.628302 5.381035 4.618154 3.388058 3.098428 29 H 5.593728 6.284277 5.680674 4.240959 3.924293 30 H 4.992939 5.735110 4.729871 3.973956 3.810511 31 C 4.084603 5.037053 4.125978 2.998951 2.280442 32 C 4.677009 5.618124 4.986604 3.532879 2.554766 33 C 5.080841 6.129302 4.957917 4.244921 3.400082 34 C 4.683298 5.674659 5.069869 3.874113 2.753074 35 H 5.427514 6.267174 5.827986 4.128969 3.273295 36 C 5.165069 6.279503 5.035896 4.655856 3.693278 37 H 6.000592 7.018368 5.787306 5.123649 4.367991 38 C 4.888177 5.971655 5.026569 4.416921 3.337638 39 H 5.011643 5.898805 5.584519 4.226698 3.163961 40 H 5.819419 6.937447 5.527695 5.491821 4.602793 21 22 23 24 25 21 H 0.000000 22 C 2.148402 0.000000 23 H 2.461654 1.121602 0.000000 24 H 3.077902 1.122365 1.806949 0.000000 25 C 2.779206 1.502026 2.155394 2.151870 0.000000 26 H 2.422603 2.160971 2.729803 3.043793 1.122226 27 H 3.524498 2.135205 2.268705 2.707259 1.122473 28 C 3.925937 2.567554 3.440538 2.622150 1.525178 29 H 4.565100 3.464231 4.208645 3.683073 2.104592 30 H 4.665004 2.892568 3.627024 2.562694 2.177895 31 C 3.699840 2.792799 3.889304 2.703745 2.360473 32 C 3.943554 3.790142 4.866065 3.959857 3.231502 33 C 5.029971 4.098451 5.188874 3.728043 3.742866 34 C 4.285222 4.566490 5.638676 4.672465 4.389252 35 H 4.306105 4.289070 5.276485 4.631090 3.404104 36 C 5.486474 4.876626 5.975206 4.436940 4.853862 37 H 5.894315 4.736925 5.765073 4.299614 4.185049 38 C 5.075181 5.040260 6.130179 4.841555 5.098653 39 H 4.394409 5.131811 6.130677 5.407125 4.958253 40 H 6.399490 5.633465 6.692705 5.028160 5.701084 26 27 28 29 30 26 H 0.000000 27 H 1.804305 0.000000 28 C 2.156011 2.145951 0.000000 29 H 2.364237 2.397004 1.124755 0.000000 30 H 3.090136 2.440103 1.123900 1.815744 0.000000 31 C 2.694833 3.337968 1.485777 2.287212 2.144302 32 C 3.045034 4.245952 2.543171 2.854812 3.428337 33 C 4.112847 4.615370 2.543193 3.120112 2.783901 34 C 4.145010 5.478526 3.881937 4.313942 4.666944 35 H 2.977735 4.278179 2.754804 2.633481 3.752303 36 C 5.136551 5.827187 3.881993 4.529791 4.118314 37 H 4.644109 4.872673 2.754852 3.093374 2.725389 38 C 5.114852 6.178001 4.421385 5.024027 4.933669 39 H 4.494680 6.038191 4.662443 4.986536 5.553305 40 H 6.096721 6.612702 4.662544 5.327738 4.685418 31 32 33 34 35 31 C 0.000000 32 C 1.454080 0.000000 33 C 1.454051 1.931570 0.000000 34 C 2.536182 1.466311 2.577256 0.000000 35 H 2.198977 1.077078 2.712928 2.203942 0.000000 36 C 2.536198 2.577280 1.466351 2.325665 3.510321 37 H 2.198946 2.712801 1.077079 3.510187 3.209585 38 C 2.947252 2.421006 2.421014 1.394708 3.332532 39 H 3.438009 2.215437 3.631852 1.073855 2.594668 40 H 3.438053 3.631859 2.215473 3.335422 4.527138 36 37 38 39 40 36 C 0.000000 37 H 2.203990 0.000000 38 C 1.394706 3.332493 0.000000 39 H 3.335434 4.527025 2.181514 0.000000 40 H 1.073850 2.594744 2.181516 4.287773 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6855773 0.4850489 0.3195533 Leave Link 202 at Thu May 7 18:47:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C16H24\ALASO RO\07-May-2009\0\\#p oniom(casscf(6,6)/6-31g(d):am1) opt=conical Guess =read nosymm\\essai oniom 3 --- > calcul des orbitale en vue du cass\\ 0,1\C,2.5531175144,4.5237568926,1.3164781613\H,2.2206331684,3.65843023 16,1.9521299749\H,1.6410926884,4.964375334,0.8275604164\C,3.4371656926 ,3.940841601,0.2431664728\H,3.7262661545,4.7560113198,-0.4718683721\H, 2.8661607108,3.1651334642,-0.3332426111\C,4.6386691192,3.2933069166,0. 8594081365\H,4.3727967472,2.9015215019,1.8769934562\H,4.9409769631,2.4 150313212,0.2306953085\C,5.7882353368,4.2250906543,0.9951702541\H,5.46 83599122,5.1438537411,1.5595290874\H,6.0853824916,4.5695505317,-0.0302 760741\C,6.9953435575,3.5967902712,1.6394873478\H,7.5049094823,2.91621 66733,0.9081410861\H,6.7002956052,2.9511468886,2.5081300708\C,7.950868 147,4.6617799756,2.0694655763\H,8.9668628044,4.2282225707,2.2628825043 \H,8.0869353815,5.4064719915,1.2414394199\C,7.4140673985,5.3359820532, 3.300562937\H,6.2895794392,5.3373197599,3.2807613407\H,7.7260534822,4. 7569726718,4.209284834\C,7.8978041551,6.7409019726,3.4029602255\H,9.01 12212409,6.7463456462,3.538107836\H,7.676247836,7.276213645,2.44168124 1\C,7.2478776173,7.4745463678,4.5411357667\H,6.9761042228,6.7540355802 ,5.3574663843\H,8.0014049595,8.1873185759,4.9702014022\C,6.0041186948, 8.2850888103,4.191488423\H,5.6729548958,8.7182681692,5.1752361062\H,6. 2865832786,9.1403580674,3.5192693835\C,5.1648270173,7.3144902613,3.442 4486431\C,4.1904062267,6.502747374,4.153734078\C,3.9929169462,7.780721 4419,2.718902355\C,3.5448561399,5.3637681419,3.4933855987\H,4.00345413 19,6.6817485129,5.1992504874\C,3.3070475475,6.9024604925,1.7657891891\ H,3.6751253575,8.8053415444,2.8151393696\C,3.1503822667,5.5777090599,2 .1728439474\H,3.3452699799,4.4582846298,4.0350763029\H,2.9066926887,7. 295199341,0.8500239326\\Version=EM64L-GDVRevH.01\HF=0.2136191\RMSD=7.5 02e-09\RMSF=1.212e-05\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 53 minutes 13.0 seconds. File lengths (MBytes): RWF= 419 Int= 0 D2E= 0 Chk= 141 Scr= 1 Normal termination of Gaussian DV at Thu May 7 18:48:02 2009.