Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2541476.cx1/Gau-22038.inp -scrdir=/tmp/pbs.2541476.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 22039. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 8-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_peticyclo_fc1_conic_gdv_2.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- #p oniom(casscf(6,6)/6-31g(d):am1) opt=conical Guess=read nosymm ---------------------------------------------------------------- 1/9=11,11=1,14=-1,18=20,19=9,26=1,38=1,52=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 6/7=2,8=2,9=2,10=2/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(-21); 2/9=110,15=1/2; 99//99; Leave Link 1 at Fri May 8 12:47:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. --------------------------------------------------- le bicyclo -2 carbone por avoir un cycle plus tendu --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 -2.9574 0.38506 0.83889 L H 32 0. 0. H 0 -3.25795 0.39238 1.92092 L H 0 -3.67859 -0.35119 0.39383 L C 0 -3.08862 1.81271 0.23937 L H 0 -3.44144 1.62258 -0.80855 L H 0 -3.88018 2.41659 0.75694 L C 0 -1.77873 2.5188 0.12728 L H 0 -1.3255 2.5733 1.15257 L H 0 -1.90079 3.56048 -0.27216 L C 0 -0.8749 1.64455 -0.72732 L H 0 -0.83432 2.19614 -1.70264 L H 0 -1.33997 0.64517 -0.94764 L C 0 0.56982 1.4416 -0.31686 L H 0 0.81274 2.45428 0.09805 L H 0 0.62062 0.76703 0.57998 L C 0 1.76492 1.25144 -1.23321 L H 0 1.47146 0.49049 -2.00525 L H 0 1.92136 2.21633 -1.78447 L C 0 3.10605 0.88283 -0.71893 L H 0 3.93703 1.11237 -1.43737 L H 0 3.30872 1.36152 0.275 L C 0 2.87493 -0.56661 -0.49731 L H 25 0. 0. H 0 3.09521 -1.14362 -1.43473 L H 0 3.49404 -1.05013 0.3052 L C 0 1.42044 -0.41369 -0.16876 H C 0 0.40378 -0.71071 -1.04836 H C 0 0.99174 -0.16067 1.12368 H C 0 -1.00908 -0.66861 -0.47471 H H 0 0.53766 -0.99803 -2.07374 H C 0 -0.46741 -0.17879 1.35685 H H 0 1.64514 0.01844 1.95707 H C 0 -1.42175 0.42189 0.43564 H H 0 -1.59771 -1.56418 -0.55631 H H 0 -0.83135 -0.78422 2.1691 H NAtoms= 34 NQM= 34 NQMF= 0 NMic= 0 NMicF= 0 NTot= 34. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 12 12 12 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 1 1 0 0 0 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri May 8 12:47:44 2009, MaxMem= 157286400 cpu: 0.1 (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) 1.123 estimate D2E/DX2 ! ! R2 R(1,3) 1.1226 estimate D2E/DX2 ! ! R3 R(1,4) 1.554 estimate D2E/DX2 ! ! R4 R(1,32) 1.5881 estimate D2E/DX2 ! ! R5 R(4,5) 1.1219 estimate D2E/DX2 ! ! R6 R(4,6) 1.1221 estimate D2E/DX2 ! ! R7 R(4,7) 1.4923 estimate D2E/DX2 ! ! R8 R(7,8) 1.1223 estimate D2E/DX2 ! ! R9 R(7,9) 1.1223 estimate D2E/DX2 ! ! R10 R(7,10) 1.5204 estimate D2E/DX2 ! ! R11 R(10,11) 1.1212 estimate D2E/DX2 ! ! R12 R(10,12) 1.1241 estimate D2E/DX2 ! ! R13 R(10,13) 1.5155 estimate D2E/DX2 ! ! R14 R(10,32) 1.7738 estimate D2E/DX2 ! ! R15 R(12,32) 1.4036 estimate D2E/DX2 ! ! R16 R(13,14) 1.121 estimate D2E/DX2 ! ! R17 R(13,15) 1.1234 estimate D2E/DX2 ! ! R18 R(13,16) 1.5179 estimate D2E/DX2 ! ! R19 R(15,27) 1.1375 estimate D2E/DX2 ! ! R20 R(16,17) 1.123 estimate D2E/DX2 ! ! R21 R(16,18) 1.1222 estimate D2E/DX2 ! ! R22 R(16,19) 1.4829 estimate D2E/DX2 ! ! R23 R(19,20) 1.1222 estimate D2E/DX2 ! ! R24 R(19,21) 1.1217 estimate D2E/DX2 ! ! R25 R(19,22) 1.4844 estimate D2E/DX2 ! ! R26 R(22,23) 1.1226 estimate D2E/DX2 ! ! R27 R(22,24) 1.123 estimate D2E/DX2 ! ! R28 R(22,25) 1.499 estimate D2E/DX2 ! ! R29 R(25,26) 1.3768 estimate D2E/DX2 ! ! R30 R(25,27) 1.385 estimate D2E/DX2 ! ! R31 R(26,28) 1.5255 estimate D2E/DX2 ! ! R32 R(26,29) 1.0732 estimate D2E/DX2 ! ! R33 R(27,30) 1.4778 estimate D2E/DX2 ! ! R34 R(27,31) 1.074 estimate D2E/DX2 ! ! R35 R(28,32) 1.4793 estimate D2E/DX2 ! ! R36 R(28,33) 1.0748 estimate D2E/DX2 ! ! R37 R(30,32) 1.4561 estimate D2E/DX2 ! ! R38 R(30,34) 1.0765 estimate D2E/DX2 ! ! A1 A(2,1,3) 102.3761 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0676 estimate D2E/DX2 ! ! A3 A(2,1,32) 120.217 estimate D2E/DX2 ! ! A4 A(3,1,4) 113.2858 estimate D2E/DX2 ! ! A5 A(3,1,32) 122.3941 estimate D2E/DX2 ! ! A6 A(4,1,32) 87.8442 estimate D2E/DX2 ! ! A7 A(1,4,5) 103.3686 estimate D2E/DX2 ! ! A8 A(1,4,6) 112.0882 estimate D2E/DX2 ! ! A9 A(1,4,7) 112.9265 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.4684 estimate D2E/DX2 ! ! A11 A(5,4,7) 106.6227 estimate D2E/DX2 ! ! A12 A(6,4,7) 113.5286 estimate D2E/DX2 ! ! A13 A(4,7,8) 107.9894 estimate D2E/DX2 ! ! A14 A(4,7,9) 111.7426 estimate D2E/DX2 ! ! A15 A(4,7,10) 106.975 estimate D2E/DX2 ! ! A16 A(8,7,9) 108.9044 estimate D2E/DX2 ! ! A17 A(8,7,10) 107.539 estimate D2E/DX2 ! ! A18 A(9,7,10) 113.4724 estimate D2E/DX2 ! ! A19 A(7,10,11) 103.1547 estimate D2E/DX2 ! ! A20 A(7,10,12) 112.0513 estimate D2E/DX2 ! ! A21 A(7,10,13) 119.4365 estimate D2E/DX2 ! ! A22 A(7,10,32) 81.057 estimate D2E/DX2 ! ! A23 A(11,10,12) 106.3711 estimate D2E/DX2 ! ! A24 A(11,10,13) 105.4841 estimate D2E/DX2 ! ! A25 A(11,10,32) 157.0083 estimate D2E/DX2 ! ! A26 A(12,10,13) 109.1732 estimate D2E/DX2 ! ! A27 A(13,10,32) 91.3763 estimate D2E/DX2 ! ! A28 A(10,13,14) 100.7103 estimate D2E/DX2 ! ! A29 A(10,13,15) 109.8611 estimate D2E/DX2 ! ! A30 A(10,13,16) 127.143 estimate D2E/DX2 ! ! A31 A(14,13,15) 103.7197 estimate D2E/DX2 ! ! A32 A(14,13,16) 99.5549 estimate D2E/DX2 ! ! A33 A(15,13,16) 111.7846 estimate D2E/DX2 ! ! A34 A(13,15,27) 152.3833 estimate D2E/DX2 ! ! A35 A(13,16,17) 107.107 estimate D2E/DX2 ! ! A36 A(13,16,18) 107.3728 estimate D2E/DX2 ! ! A37 A(13,16,19) 122.2647 estimate D2E/DX2 ! ! A38 A(17,16,18) 106.3388 estimate D2E/DX2 ! ! A39 A(17,16,19) 107.8369 estimate D2E/DX2 ! ! A40 A(18,16,19) 104.9523 estimate D2E/DX2 ! ! A41 A(16,19,20) 113.3795 estimate D2E/DX2 ! ! A42 A(16,19,21) 111.386 estimate D2E/DX2 ! ! A43 A(16,19,22) 98.8408 estimate D2E/DX2 ! ! A44 A(20,19,21) 110.2554 estimate D2E/DX2 ! ! A45 A(20,19,22) 114.2425 estimate D2E/DX2 ! ! A46 A(21,19,22) 108.213 estimate D2E/DX2 ! ! A47 A(19,22,23) 110.2833 estimate D2E/DX2 ! ! A48 A(19,22,24) 116.1858 estimate D2E/DX2 ! ! A49 A(19,22,25) 94.8292 estimate D2E/DX2 ! ! A50 A(23,22,24) 105.5006 estimate D2E/DX2 ! ! A51 A(23,22,25) 115.2061 estimate D2E/DX2 ! ! A52 A(24,22,25) 114.9766 estimate D2E/DX2 ! ! A53 A(22,25,26) 123.675 estimate D2E/DX2 ! ! A54 A(22,25,27) 121.5694 estimate D2E/DX2 ! ! A55 A(26,25,27) 114.0185 estimate D2E/DX2 ! ! A56 A(25,26,28) 115.9583 estimate D2E/DX2 ! ! A57 A(25,26,29) 125.1715 estimate D2E/DX2 ! ! A58 A(28,26,29) 118.8293 estimate D2E/DX2 ! ! A59 A(15,27,25) 78.6933 estimate D2E/DX2 ! ! A60 A(15,27,30) 76.3071 estimate D2E/DX2 ! ! A61 A(15,27,31) 115.6801 estimate D2E/DX2 ! ! A62 A(25,27,30) 116.7846 estimate D2E/DX2 ! ! A63 A(25,27,31) 124.4886 estimate D2E/DX2 ! ! A64 A(30,27,31) 118.7055 estimate D2E/DX2 ! ! A65 A(26,28,32) 120.6739 estimate D2E/DX2 ! ! A66 A(26,28,33) 117.1099 estimate D2E/DX2 ! ! A67 A(32,28,33) 120.5436 estimate D2E/DX2 ! ! A68 A(27,30,32) 122.8385 estimate D2E/DX2 ! ! A69 A(27,30,34) 117.3734 estimate D2E/DX2 ! ! A70 A(32,30,34) 119.1963 estimate D2E/DX2 ! ! A71 A(1,32,10) 118.7223 estimate D2E/DX2 ! ! A72 A(1,32,12) 108.0759 estimate D2E/DX2 ! ! A73 A(1,32,28) 114.1367 estimate D2E/DX2 ! ! A74 A(1,32,30) 117.6159 estimate D2E/DX2 ! ! A75 A(10,32,28) 91.0682 estimate D2E/DX2 ! ! A76 A(10,32,30) 119.8066 estimate D2E/DX2 ! ! A77 A(12,32,28) 59.6354 estimate D2E/DX2 ! ! A78 A(12,32,30) 130.6129 estimate D2E/DX2 ! ! A79 A(28,32,30) 84.3985 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -143.811 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -28.3801 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 101.3687 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -29.8801 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 85.5508 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -144.7004 estimate D2E/DX2 ! ! D7 D(32,1,4,5) 94.6933 estimate D2E/DX2 ! ! D8 D(32,1,4,6) -149.8758 estimate D2E/DX2 ! ! D9 D(32,1,4,7) -20.127 estimate D2E/DX2 ! ! D10 D(2,1,32,10) -128.1251 estimate D2E/DX2 ! ! D11 D(2,1,32,12) -169.5973 estimate D2E/DX2 ! ! D12 D(2,1,32,28) 126.2794 estimate D2E/DX2 ! ! D13 D(2,1,32,30) 29.7507 estimate D2E/DX2 ! ! D14 D(3,1,32,10) 100.3255 estimate D2E/DX2 ! ! D15 D(3,1,32,12) 58.8532 estimate D2E/DX2 ! ! D16 D(3,1,32,28) -5.27 estimate D2E/DX2 ! ! D17 D(3,1,32,30) -101.7988 estimate D2E/DX2 ! ! D18 D(4,1,32,10) -16.0736 estimate D2E/DX2 ! ! D19 D(4,1,32,12) -57.5459 estimate D2E/DX2 ! ! D20 D(4,1,32,28) -121.6691 estimate D2E/DX2 ! ! D21 D(4,1,32,30) 141.8021 estimate D2E/DX2 ! ! D22 D(1,4,7,8) -58.151 estimate D2E/DX2 ! ! D23 D(1,4,7,9) -177.902 estimate D2E/DX2 ! ! D24 D(1,4,7,10) 57.3418 estimate D2E/DX2 ! ! D25 D(5,4,7,8) -170.9977 estimate D2E/DX2 ! ! D26 D(5,4,7,9) 69.2513 estimate D2E/DX2 ! ! D27 D(5,4,7,10) -55.5049 estimate D2E/DX2 ! ! D28 D(6,4,7,8) 70.8599 estimate D2E/DX2 ! ! D29 D(6,4,7,9) -48.8911 estimate D2E/DX2 ! ! D30 D(6,4,7,10) -173.6473 estimate D2E/DX2 ! ! D31 D(4,7,10,11) 106.4303 estimate D2E/DX2 ! ! D32 D(4,7,10,12) -7.5841 estimate D2E/DX2 ! ! D33 D(4,7,10,13) -137.038 estimate D2E/DX2 ! ! D34 D(4,7,10,32) -50.5285 estimate D2E/DX2 ! ! D35 D(8,7,10,11) -137.7763 estimate D2E/DX2 ! ! D36 D(8,7,10,12) 108.2092 estimate D2E/DX2 ! ! D37 D(8,7,10,13) -21.2446 estimate D2E/DX2 ! ! D38 D(8,7,10,32) 65.2648 estimate D2E/DX2 ! ! D39 D(9,7,10,11) -17.267 estimate D2E/DX2 ! ! D40 D(9,7,10,12) -131.2814 estimate D2E/DX2 ! ! D41 D(9,7,10,13) 99.2647 estimate D2E/DX2 ! ! D42 D(9,7,10,32) -174.2258 estimate D2E/DX2 ! ! D43 D(7,10,13,14) -36.2607 estimate D2E/DX2 ! ! D44 D(7,10,13,15) 72.7027 estimate D2E/DX2 ! ! D45 D(7,10,13,16) -147.0662 estimate D2E/DX2 ! ! D46 D(11,10,13,14) 79.0475 estimate D2E/DX2 ! ! D47 D(11,10,13,15) -171.9892 estimate D2E/DX2 ! ! D48 D(11,10,13,16) -31.758 estimate D2E/DX2 ! ! D49 D(12,10,13,14) -167.0004 estimate D2E/DX2 ! ! D50 D(12,10,13,15) -58.0371 estimate D2E/DX2 ! ! D51 D(12,10,13,16) 82.1941 estimate D2E/DX2 ! ! D52 D(32,10,13,14) -116.764 estimate D2E/DX2 ! ! D53 D(32,10,13,15) -7.8007 estimate D2E/DX2 ! ! D54 D(32,10,13,16) 132.4304 estimate D2E/DX2 ! ! D55 D(7,10,32,1) 43.3924 estimate D2E/DX2 ! ! D56 D(7,10,32,28) 161.8551 estimate D2E/DX2 ! ! D57 D(7,10,32,30) -113.9894 estimate D2E/DX2 ! ! D58 D(11,10,32,1) -59.2542 estimate D2E/DX2 ! ! D59 D(11,10,32,28) 59.2085 estimate D2E/DX2 ! ! D60 D(11,10,32,30) 143.3639 estimate D2E/DX2 ! ! D61 D(13,10,32,1) 162.9876 estimate D2E/DX2 ! ! D62 D(13,10,32,28) -78.5497 estimate D2E/DX2 ! ! D63 D(13,10,32,30) 5.6058 estimate D2E/DX2 ! ! D64 D(10,13,15,27) 124.7683 estimate D2E/DX2 ! ! D65 D(14,13,15,27) -128.2786 estimate D2E/DX2 ! ! D66 D(16,13,15,27) -21.924 estimate D2E/DX2 ! ! D67 D(10,13,16,17) -46.7352 estimate D2E/DX2 ! ! D68 D(10,13,16,18) 67.137 estimate D2E/DX2 ! ! D69 D(10,13,16,19) -171.7167 estimate D2E/DX2 ! ! D70 D(14,13,16,17) -158.0765 estimate D2E/DX2 ! ! D71 D(14,13,16,18) -44.2044 estimate D2E/DX2 ! ! D72 D(14,13,16,19) 76.942 estimate D2E/DX2 ! ! D73 D(15,13,16,17) 92.8804 estimate D2E/DX2 ! ! D74 D(15,13,16,18) -153.2475 estimate D2E/DX2 ! ! D75 D(15,13,16,19) -32.1011 estimate D2E/DX2 ! ! D76 D(13,15,27,25) -10.0517 estimate D2E/DX2 ! ! D77 D(13,15,27,30) -131.4991 estimate D2E/DX2 ! ! D78 D(13,15,27,31) 112.9454 estimate D2E/DX2 ! ! D79 D(13,16,19,20) -160.5814 estimate D2E/DX2 ! ! D80 D(13,16,19,21) -35.5263 estimate D2E/DX2 ! ! D81 D(13,16,19,22) 78.09 estimate D2E/DX2 ! ! D82 D(17,16,19,20) 74.7675 estimate D2E/DX2 ! ! D83 D(17,16,19,21) -160.1774 estimate D2E/DX2 ! ! D84 D(17,16,19,22) -46.5611 estimate D2E/DX2 ! ! D85 D(18,16,19,20) -38.2997 estimate D2E/DX2 ! ! D86 D(18,16,19,21) 86.7554 estimate D2E/DX2 ! ! D87 D(18,16,19,22) -159.6283 estimate D2E/DX2 ! ! D88 D(16,19,22,23) 87.6723 estimate D2E/DX2 ! ! D89 D(16,19,22,24) -152.3778 estimate D2E/DX2 ! ! D90 D(16,19,22,25) -31.4629 estimate D2E/DX2 ! ! D91 D(20,19,22,23) -33.0229 estimate D2E/DX2 ! ! D92 D(20,19,22,24) 86.9271 estimate D2E/DX2 ! ! D93 D(20,19,22,25) -152.1581 estimate D2E/DX2 ! ! D94 D(21,19,22,23) -156.2446 estimate D2E/DX2 ! ! D95 D(21,19,22,24) -36.2947 estimate D2E/DX2 ! ! D96 D(21,19,22,25) 84.6202 estimate D2E/DX2 ! ! D97 D(19,22,25,26) 102.789 estimate D2E/DX2 ! ! D98 D(19,22,25,27) -87.6418 estimate D2E/DX2 ! ! D99 D(23,22,25,26) -12.3159 estimate D2E/DX2 ! ! D100 D(23,22,25,27) 157.2533 estimate D2E/DX2 ! ! D101 D(24,22,25,26) -135.3474 estimate D2E/DX2 ! ! D102 D(24,22,25,27) 34.2218 estimate D2E/DX2 ! ! D103 D(22,25,26,28) 172.1612 estimate D2E/DX2 ! ! D104 D(22,25,26,29) -5.4756 estimate D2E/DX2 ! ! D105 D(27,25,26,28) 1.8837 estimate D2E/DX2 ! ! D106 D(27,25,26,29) -175.7531 estimate D2E/DX2 ! ! D107 D(22,25,27,15) 118.4216 estimate D2E/DX2 ! ! D108 D(22,25,27,30) -173.3772 estimate D2E/DX2 ! ! D109 D(22,25,27,31) 4.9183 estimate D2E/DX2 ! ! D110 D(26,25,27,15) -71.0727 estimate D2E/DX2 ! ! D111 D(26,25,27,30) -2.8715 estimate D2E/DX2 ! ! D112 D(26,25,27,31) 175.424 estimate D2E/DX2 ! ! D113 D(25,26,28,32) 42.5692 estimate D2E/DX2 ! ! D114 D(25,26,28,33) -122.7715 estimate D2E/DX2 ! ! D115 D(29,26,28,32) -139.6358 estimate D2E/DX2 ! ! D116 D(29,26,28,33) 55.0235 estimate D2E/DX2 ! ! D117 D(15,27,30,32) 27.4702 estimate D2E/DX2 ! ! D118 D(15,27,30,34) -161.4332 estimate D2E/DX2 ! ! D119 D(25,27,30,32) -42.1011 estimate D2E/DX2 ! ! D120 D(25,27,30,34) 128.9955 estimate D2E/DX2 ! ! D121 D(31,27,30,32) 139.5006 estimate D2E/DX2 ! ! D122 D(31,27,30,34) -49.4028 estimate D2E/DX2 ! ! D123 D(26,28,32,1) 174.9244 estimate D2E/DX2 ! ! D124 D(26,28,32,10) 52.5771 estimate D2E/DX2 ! ! D125 D(26,28,32,12) 77.3661 estimate D2E/DX2 ! ! D126 D(26,28,32,30) -67.272 estimate D2E/DX2 ! ! D127 D(33,28,32,1) -20.2383 estimate D2E/DX2 ! ! D128 D(33,28,32,10) -142.5856 estimate D2E/DX2 ! ! D129 D(33,28,32,12) -117.7966 estimate D2E/DX2 ! ! D130 D(33,28,32,30) 97.5653 estimate D2E/DX2 ! ! D131 D(27,30,32,1) -177.4488 estimate D2E/DX2 ! ! D132 D(27,30,32,10) -19.8216 estimate D2E/DX2 ! ! D133 D(27,30,32,12) 27.0636 estimate D2E/DX2 ! ! D134 D(27,30,32,28) 68.1957 estimate D2E/DX2 ! ! D135 D(34,30,32,1) 11.6096 estimate D2E/DX2 ! ! D136 D(34,30,32,10) 169.2368 estimate D2E/DX2 ! ! D137 D(34,30,32,12) -143.878 estimate D2E/DX2 ! ! D138 D(34,30,32,28) -102.7459 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 204 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:47:44 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 -2.957397 0.385057 0.838894 2 1 0 -3.257947 0.392384 1.920922 3 1 0 -3.678594 -0.351188 0.393834 4 6 0 -3.088620 1.812706 0.239366 5 1 0 -3.441443 1.622577 -0.808550 6 1 0 -3.880183 2.416586 0.756941 7 6 0 -1.778728 2.518799 0.127283 8 1 0 -1.325495 2.573304 1.152566 9 1 0 -1.900789 3.560482 -0.272163 10 6 0 -0.874896 1.644548 -0.727324 11 1 0 -0.834322 2.196141 -1.702644 12 1 0 -1.339970 0.645165 -0.947640 13 6 0 0.569823 1.441602 -0.316864 14 1 0 0.812743 2.454277 0.098047 15 1 0 0.620624 0.767031 0.579976 16 6 0 1.764919 1.251444 -1.233208 17 1 0 1.471459 0.490485 -2.005253 18 1 0 1.921356 2.216327 -1.784474 19 6 0 3.106047 0.882832 -0.718931 20 1 0 3.937025 1.112369 -1.437372 21 1 0 3.308723 1.361516 0.274995 22 6 0 2.874929 -0.566611 -0.497305 23 1 0 3.095213 -1.143615 -1.434725 24 1 0 3.494044 -1.050129 0.305197 25 6 0 1.420442 -0.413686 -0.168755 26 6 0 0.403779 -0.710709 -1.048365 27 6 0 0.991736 -0.160674 1.123683 28 6 0 -1.009078 -0.668610 -0.474713 29 1 0 0.537661 -0.998030 -2.073737 30 6 0 -0.467409 -0.178788 1.356853 31 1 0 1.645139 0.018439 1.957070 32 6 0 -1.421754 0.421891 0.435644 33 1 0 -1.597712 -1.564184 -0.556308 34 1 0 -0.831353 -0.784219 2.169099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123018 0.000000 3 H 1.122613 1.749812 0.000000 4 C 1.553974 2.207627 2.248192 0.000000 5 H 2.116560 2.999510 2.323299 1.121945 0.000000 6 H 2.232792 2.416490 2.798760 1.122108 1.809338 7 C 2.539391 3.150694 3.452154 1.492296 2.107989 8 H 2.747712 3.013495 3.829543 2.126277 3.037613 9 H 3.526215 4.085137 4.348023 2.174241 2.533141 10 C 2.894161 3.776249 3.619486 2.421434 2.567926 11 H 3.774505 4.717810 4.355914 3.000047 2.815219 12 H 2.423929 3.459940 2.874271 2.414521 2.321825 13 C 3.859190 4.556355 4.665644 3.719048 4.045338 14 H 4.363998 4.913735 5.303794 3.956288 4.428515 15 H 3.607655 4.120899 4.446160 3.868843 4.377254 16 C 5.229197 5.992971 5.903180 5.102973 5.236820 17 H 5.264509 6.147500 5.743438 5.251752 5.181731 18 H 5.834196 6.624342 6.534263 5.418367 5.483118 19 C 6.280124 6.907227 6.985156 6.336947 6.589756 20 H 7.296809 7.972712 7.968247 7.256832 7.422770 21 H 6.366766 6.838819 7.195143 6.413333 6.841561 22 C 6.058641 6.661806 6.617341 6.462797 6.692232 23 H 6.643814 7.347265 7.060880 7.055651 7.125432 24 H 6.630662 7.090895 7.207157 7.178553 7.515635 25 C 4.562765 5.186889 5.130359 5.045297 5.309767 26 C 4.007487 4.841665 4.344532 4.496968 4.504161 27 C 3.996821 4.359044 4.730852 4.617960 5.154278 28 C 2.575213 3.452852 2.825145 3.315318 3.358182 29 H 4.755184 5.683062 4.927892 5.138151 4.929660 30 C 2.605042 2.903707 3.356909 3.476431 4.096189 31 H 4.750586 4.917458 5.560797 5.345875 6.007931 32 C 1.588133 2.361890 2.385943 2.179755 2.658723 33 H 2.755880 3.566680 2.589247 3.776147 3.690314 34 H 2.767077 2.708200 3.383174 3.945015 4.633749 6 7 8 9 10 6 H 0.000000 7 C 2.196140 0.000000 8 H 2.589886 1.122317 0.000000 9 H 2.507101 1.122301 1.826290 0.000000 10 C 3.439598 1.520388 2.144671 2.220457 0.000000 11 H 3.921151 2.084381 2.921597 2.246120 1.121227 12 H 3.534998 2.204194 2.851104 3.044645 1.124099 13 C 4.680406 2.621700 2.651830 3.255084 1.515545 14 H 4.739105 2.592439 2.387099 2.953642 2.045733 15 H 4.796834 3.005081 2.716222 3.858372 2.171555 16 C 6.097985 4.001819 4.121879 4.437643 2.716445 17 H 6.322947 4.384687 4.704562 4.878580 2.910386 18 H 6.336935 4.175755 4.392685 4.324654 3.043604 19 C 7.303288 5.220488 5.098898 5.695421 4.053170 20 H 8.223426 6.090650 6.044520 6.436695 4.893053 21 H 7.281883 5.219510 4.869757 5.681008 4.311313 22 C 7.490269 5.618397 5.497700 6.315938 4.359280 23 H 8.132317 6.293524 6.328682 6.959893 4.902656 24 H 8.160969 6.369539 6.088945 7.120063 5.235935 25 C 6.079801 4.349919 4.267103 5.180278 3.133194 26 C 5.602806 4.071266 4.315000 4.914936 2.699132 27 C 5.523800 3.980937 3.583996 4.915495 3.188945 28 C 4.390746 3.333817 3.641176 4.326823 2.330776 29 H 6.260167 4.751656 5.160892 5.474645 3.285021 30 C 4.329306 3.241662 2.889992 4.323241 2.798999 31 H 6.141710 4.617660 3.999904 5.485358 4.025019 32 C 3.182124 2.149312 2.269762 3.252879 1.773820 33 H 4.772926 4.143768 4.484770 5.141478 3.293580 34 H 4.640550 3.997056 3.542665 5.097046 3.780221 11 12 13 14 15 11 H 0.000000 12 H 1.797564 0.000000 13 C 2.112188 2.163215 0.000000 14 H 2.453965 3.000087 1.121014 0.000000 15 H 3.060977 2.488451 1.123365 1.765209 0.000000 16 C 2.805152 3.176391 1.517926 2.031179 2.198114 17 H 2.884001 3.007757 2.137341 2.951992 2.735655 18 H 2.756967 3.715520 2.140262 2.197619 3.063166 19 C 4.268370 4.458235 2.627987 2.897609 2.806759 20 H 4.900070 5.320225 3.563984 3.730867 3.897110 21 H 4.666099 4.859871 2.803263 2.730449 2.769892 22 C 4.779559 4.408693 3.062514 3.705782 2.832142 23 H 5.164010 4.807061 3.782929 4.528122 3.719298 24 H 5.771000 5.273643 3.891883 4.417369 3.410882 25 C 3.774649 3.057401 2.046358 2.943755 1.610714 26 C 3.226570 2.211154 2.279278 3.390966 2.209577 27 C 4.108186 3.221274 2.195558 2.814593 1.137532 28 C 3.121723 1.434975 2.640235 3.660534 2.414407 29 H 3.496109 2.737459 3.006566 4.087877 3.188184 30 C 3.890429 2.598259 2.550067 3.186913 1.637659 31 H 4.927841 4.212007 2.890065 3.175241 1.872541 32 C 2.839950 1.403572 2.360605 3.039332 2.076358 33 H 4.004609 2.258494 3.713528 4.731438 3.412729 34 H 4.885995 3.466395 3.619059 4.180929 2.653286 16 17 18 19 20 16 C 0.000000 17 H 1.123045 0.000000 18 H 1.122215 1.797131 0.000000 19 C 1.482896 2.116705 2.077759 0.000000 20 H 2.186108 2.605426 2.324247 1.122216 0.000000 21 H 2.161047 3.055121 2.626195 1.121653 1.840934 22 C 2.253664 2.315402 3.211051 1.484392 2.197896 23 H 2.747107 2.373260 3.576238 2.149178 2.407928 24 H 3.264016 3.435480 4.184472 2.221648 2.812326 25 C 2.006086 2.047646 3.127048 2.196569 3.204906 26 C 2.395185 1.870412 3.378230 3.154386 3.994843 27 C 2.854264 3.231777 3.869329 2.992397 4.105407 28 C 3.457887 3.136737 4.315759 4.404642 5.344393 29 H 2.696810 1.758507 3.511463 3.459732 4.051471 30 C 3.706382 3.938387 4.616352 4.266791 5.373436 31 H 3.422356 3.994120 4.348121 3.168976 4.239300 32 C 3.691627 3.785943 4.396056 4.695369 5.718519 33 H 4.437707 3.967482 5.308907 5.304685 6.210759 34 H 4.739224 4.934879 5.675511 5.159738 6.272249 21 22 23 24 25 21 H 0.000000 22 C 2.121862 0.000000 23 H 3.040462 1.122593 0.000000 24 H 2.418943 1.122988 1.787494 0.000000 25 C 2.629422 1.498954 2.222686 2.220251 0.000000 26 C 3.805798 2.535944 2.753271 3.390734 1.376786 27 C 2.899269 2.517698 3.454886 2.778956 1.384991 28 C 4.829791 3.885412 4.241752 4.586058 2.461943 29 H 4.331603 2.852031 2.640190 3.795029 2.179384 30 C 4.219257 3.841814 4.627750 4.190266 2.438573 31 H 2.720431 2.806889 3.867474 2.699810 2.180906 32 C 4.825569 4.506552 5.133428 5.133121 3.023502 33 H 5.772685 4.582919 4.792916 5.189646 3.253167 34 H 5.033094 4.570951 5.341782 4.717404 3.267023 26 27 28 29 30 26 C 0.000000 27 C 2.316468 0.000000 28 C 1.525455 2.610771 0.000000 29 H 1.073250 3.336292 2.248955 0.000000 30 C 2.612849 1.477769 1.971792 3.667461 0.000000 31 H 3.332457 1.074035 3.664761 4.301990 2.204998 32 C 2.611060 2.576376 1.479271 3.486040 1.456096 33 H 2.230808 3.390789 1.074803 2.680101 2.618605 34 H 3.447177 2.192112 2.652300 4.463359 1.076450 31 32 33 34 31 H 0.000000 32 C 3.447223 0.000000 33 H 4.397482 2.226976 0.000000 34 H 2.611940 2.192747 2.936579 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6999471 0.5838025 0.5160198 Leave Link 202 at Fri May 8 12:47:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 32 factor= 0.723886 0.723886 ONIOM: Cut between C /H 22 and C 25 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 12:47:44 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= 465.056585082 ECS= 6.121816844 EG= 0.770686440 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 471.949088367 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 547.9571176098 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 12:47:44 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 12:47:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:47:44 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_peticycl o_fc1_conic_gdv_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 12:47:44 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.743648281161086 DIIS: error= 8.52D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.743648281161086 IErMin= 1 ErrMin= 8.52D-08 ErrMax= 8.52D-08 EMaxC= 1.00D-01 BMatC= 8.58D-13 BMatP= 8.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.02D-08 MaxDP=1.60D-07 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.743648281159153 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.743648281159153 IErMin= 2 ErrMin= 2.84D-08 ErrMax= 2.84D-08 EMaxC= 1.00D-01 BMatC= 9.01D-14 BMatP= 8.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D+00 0.139D+01 Coeff: -0.385D+00 0.139D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.02D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.743648281159608 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.98D-09 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= 0.743648281159153 IErMin= 3 ErrMin= 7.98D-09 ErrMax= 7.98D-09 EMaxC= 1.00D-01 BMatC= 6.45D-15 BMatP= 9.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D+00-0.777D+00 0.159D+01 Coeff: 0.185D+00-0.777D+00 0.159D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=6.66D-08 DE= 4.55D-13 OVMax= 0.00D+00 Cycle 4 Pass 2 IDiag 1: RMSDP=6.26D-09 MaxDP=6.66D-08 DE= 4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.743648281160 A.U. after 4 cycles Convg = 0.6258D-08 -V/T = 1.0059 KE=-1.252680153337D+02 PE=-9.179847727082D+02 EE= 4.960393187132D+02 Leave Link 502 at Fri May 8 12:47:45 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 density. ********************************************************************** Alpha occ. eigenvalues -- -1.66135 -1.46591 -1.30638 -1.19938 -1.13670 Alpha occ. eigenvalues -- -1.08581 -1.04951 -0.94960 -0.85160 -0.81086 Alpha occ. eigenvalues -- -0.78972 -0.76961 -0.74754 -0.67168 -0.61920 Alpha occ. eigenvalues -- -0.59769 -0.58522 -0.57115 -0.55627 -0.54782 Alpha occ. eigenvalues -- -0.54323 -0.51028 -0.49808 -0.48074 -0.47364 Alpha occ. eigenvalues -- -0.47010 -0.45805 -0.45435 -0.44751 -0.43069 Alpha occ. eigenvalues -- -0.42309 -0.41522 -0.40012 -0.39505 -0.37541 Alpha occ. eigenvalues -- -0.32637 -0.26766 -0.24446 Alpha virt. eigenvalues -- -0.02824 0.02987 0.08013 0.09383 0.11016 Alpha virt. eigenvalues -- 0.11372 0.12126 0.12630 0.13585 0.14365 Alpha virt. eigenvalues -- 0.14491 0.15066 0.15326 0.15568 0.15859 Alpha virt. eigenvalues -- 0.15972 0.16044 0.16379 0.16586 0.16905 Alpha virt. eigenvalues -- 0.17276 0.17813 0.18378 0.18499 0.18730 Alpha virt. eigenvalues -- 0.18933 0.19046 0.19392 0.20011 0.20227 Alpha virt. eigenvalues -- 0.20414 0.20537 0.20755 0.21119 0.21777 Alpha virt. eigenvalues -- 0.22737 0.24181 0.24847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152323 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890609 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.879386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.194419 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.923300 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.903027 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.291911 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.969286 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.761798 0.000000 0.000000 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0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.060771 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.205622 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.219327 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.412683 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.867933 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208458 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 31 H 0.867666 0.000000 0.000000 0.000000 32 C 0.000000 3.808544 0.000000 0.000000 33 H 0.000000 0.000000 0.855379 0.000000 34 H 0.000000 0.000000 0.000000 0.852282 Mulliken atomic charges: 1 1 C -0.152323 2 H 0.109391 3 H 0.120614 4 C -0.194419 5 H 0.076700 6 H 0.096973 7 C -0.159689 8 H 0.103451 9 H 0.099624 10 C -0.348603 11 H 0.200271 12 H 0.355911 13 C -0.291911 14 H 0.030714 15 H 0.238202 16 C -0.136337 17 H 0.092003 18 H 0.041835 19 C -0.144477 20 H 0.084811 21 H 0.084203 22 C -0.120951 23 H 0.083712 24 H 0.088958 25 C -0.060771 26 C -0.205622 27 C -0.219327 28 C -0.412683 29 H 0.132067 30 C -0.208458 31 H 0.132334 32 C 0.191456 33 H 0.144621 34 H 0.147718 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077681 2 H 0.000000 3 H 0.000000 4 C -0.020746 5 H 0.000000 6 H 0.000000 7 C 0.043386 8 H 0.000000 9 H 0.000000 10 C 0.207579 11 H 0.000000 12 H 0.000000 13 C -0.022994 14 H 0.000000 15 H 0.000000 16 C -0.002499 17 H 0.000000 18 H 0.000000 19 C 0.024537 20 H 0.000000 21 H 0.000000 22 C 0.051719 23 H 0.000000 24 H 0.000000 25 C -0.060771 26 C -0.073555 27 C -0.086993 28 C -0.268062 29 H 0.000000 30 C -0.060740 31 H 0.000000 32 C 0.191456 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9977 Y= 1.8568 Z= -0.1776 Tot= 3.5306 N-N= 5.479571176098D+02 E-N=-9.179847727391D+02 KE=-1.252680153337D+02 Leave Link 601 at Fri May 8 12:47:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.17937761D+00 7.30516980D-01-6.98637402D-02 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:47:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:47:48 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 201.9377800056 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 12:47:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.824D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:47:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:47:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_peticycl o_fc1_conic_gdv_2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 12:47:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 12:47:53 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000048 CU -0.000184 UV -0.000090 TOTAL -230.537033 ITN= 1 MaxIt= 64 E= -230.5367114487 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5372053378 DE=-4.94D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5372890467 DE=-8.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5373185027 DE=-2.95D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5373362047 DE=-1.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5373446690 DE=-8.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5373506881 DE=-6.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5373539817 DE=-3.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5373562113 DE=-2.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5373575179 DE=-1.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5373583724 DE=-8.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5373588939 DE=-5.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5373592306 DE=-3.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5373594418 DE=-2.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5373595782 DE=-1.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5373596655 DE=-8.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5373597223 DE=-5.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5373597593 DE=-3.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5373597837 DE=-2.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5373597998 DE=-1.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5373598105 DE=-1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5373598177 DE=-7.20D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5594334341 ( 4) 0.8529649 ( 6)-0.2545874 ( 20) 0.2331917 ( 47)-0.1543764 ( 37) 0.1257673 ( 22) 0.1208210 ( 1) 0.1193927 ( 5)-0.1023179 ( 137)-0.0888157 ( 7)-0.0880075 ( 58) 0.0858589 ( 24) 0.0798833 ( 21)-0.0647774 ( 113) 0.0643565 ( 71)-0.0635414 ( 70)-0.0583891 ( 106) 0.0573878 ( 32)-0.0484803 ( 45) 0.0383168 ( 26) 0.0365698 ( 66) 0.0358833 ( 76) 0.0331740 ( 19)-0.0313531 ( 166)-0.0305921 ( 125)-0.0291715 ( 9)-0.0290487 ( 3)-0.0288478 ( 107)-0.0275366 ( 149) 0.0265534 ( 39)-0.0258586 ( 108)-0.0255872 ( 99)-0.0254717 ( 109)-0.0242709 ( 154)-0.0238431 ( 72)-0.0228412 ( 63) 0.0225624 ( 68) 0.0224210 ( 28) 0.0214387 ( 52)-0.0213670 ( 173)-0.0205435 ( 132) 0.0195903 ( 64) 0.0180052 ( 168)-0.0174858 ( 103) 0.0174858 ( 56) 0.0173803 ( 86)-0.0173734 ( 31)-0.0169522 ( 74)-0.0162751 ( 123)-0.0158958 ( 150) 0.0150529 ( ( 2) EIGENVALUE -230.5373598226 ( 1) 0.8145802 ( 3)-0.2544999 ( 2) 0.2406636 ( 13)-0.2140073 ( 9)-0.1886808 ( 31)-0.1676157 ( 4)-0.1160021 ( 64) 0.1148996 ( 17) 0.0795586 ( 101)-0.0726987 ( 36) 0.0711368 ( 23) 0.0701915 ( 30)-0.0688803 ( 69)-0.0613150 ( 41) 0.0608905 ( 67) 0.0567156 ( 43)-0.0564463 ( 78)-0.0521000 ( 20)-0.0507117 ( 48)-0.0478693 ( 73) 0.0432973 ( 105)-0.0422004 ( 62)-0.0399187 ( 57)-0.0392093 ( 33) 0.0383886 ( 88) 0.0345203 ( 84) 0.0334797 ( 42)-0.0323130 ( 85) 0.0298198 ( 160) 0.0291947 ( 38)-0.0281257 ( 50)-0.0272353 ( 152) 0.0267638 ( 135) 0.0255138 ( 171) 0.0254946 ( 14)-0.0248330 ( 60)-0.0245144 ( 34)-0.0242059 ( 142)-0.0233332 ( 51)-0.0227904 ( 46) 0.0227078 ( 126)-0.0224490 ( 47) 0.0223617 ( 55)-0.0222708 ( 120)-0.0217618 ( 90)-0.0216264 ( 93) 0.0208810 ( 53)-0.0205067 ( 110) 0.0190234 ( 95)-0.0189733 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193115D+01 2 0.104687D-01 0.175968D+01 3 0.468046D-02 -0.234298D-01 0.170381D+01 4 0.406078D-01 0.255949D+00 0.425913D+00 0.316306D+00 5 -0.677859D-02 0.396265D+00 0.448352D-01 0.629994D-01 0.214173D+00 6 -0.123965D-02 0.256496D-01 -0.595145D-01 0.291490D-01 -0.848695D-03 6 6 0.748855D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191538D+01 2 -0.104687D-01 0.973906D+00 3 -0.468044D-02 0.234298D-01 0.181663D+01 4 -0.406078D-01 -0.255949D+00 -0.425913D+00 0.102765D+01 5 0.677849D-02 -0.396265D+00 -0.448352D-01 -0.629995D-01 0.175847D+00 6 0.123961D-02 -0.256496D-01 0.595145D-01 -0.291490D-01 0.848756D-03 6 6 0.905832D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192327D+01 2 -0.230752D-07 0.136679D+01 3 0.807933D-08 0.132434D-07 0.176022D+01 4 -0.224515D-07 0.280973D-07 0.180649D-07 0.671977D+00 5 -0.452616D-07 -0.979188D-08 0.266013D-07 -0.635384D-08 0.195010D+00 6 -0.167942D-07 0.215666D-09 -0.101052D-07 0.100881D-07 0.302454D-07 6 6 0.827344D-01 MCSCF converged. Leave Link 510 at Fri May 8 12:50:31 2009, MaxMem= 157286400 cpu: 157.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:50:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:50:32 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0220736 Derivative Coupling 0.0007441408 0.0008870242 0.0025815592 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001766800 0.0002356980 0.0007023418 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0132173573 0.0085572483 0.0439279311 -0.0405471636 -0.0084969787 -0.0112382888 0.0382805983 -0.0016017872 -0.0351069409 0.0340162413 -0.0152881748 -0.0323906959 0.0015997258 -0.0053310623 0.0015358079 -0.0646967089 -0.0057494358 -0.0204479322 -0.0007683557 0.0088869620 -0.0014552335 0.0143989094 0.0206612864 0.0463634506 0.0016178582 0.0014857460 0.0046514083 0.0019607170 -0.0042465260 0.0008765924 Unscaled Gradient Difference 0.0011413168 0.0006746989 -0.0019441080 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000428898 0.0009771854 -0.0004915680 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0063861586 -0.0230825007 -0.0135806533 0.0401239227 0.0097363574 -0.0050515139 0.0155180278 0.0070107056 0.0052331557 -0.0199173572 -0.0190500358 0.1086272071 0.0011204224 0.0139747046 -0.0042029534 -0.0272130372 -0.0615582027 -0.0519916999 0.0023479669 0.0086464428 -0.0028567231 -0.0330271370 0.0950298827 -0.0349699433 0.0134630569 -0.0111562495 0.0207890405 0.0000137696 -0.0212029887 -0.0195602404 Gradient of iOther State -0.0425574482 -0.0070255659 0.0092188146 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0071887337 -0.0084622502 0.0028362282 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0178234154 0.0069669087 0.0067127321 0.0285537588 0.0006481372 -0.0017615705 0.0148635115 -0.0045053233 -0.0193983139 -0.0264810536 -0.0112658142 -0.0198157099 -0.0018964877 -0.0000465708 0.0000248367 -0.0126982585 0.0076700204 0.0098604234 -0.0024173247 0.0037955545 0.0008685230 0.0469263748 0.0181087950 0.0096097121 0.0047627463 -0.0017356503 0.0042121461 0.0015788629 -0.0041482411 -0.0023678218 Gradient of iVec State. -0.0414161314 -0.0063508670 0.0072747066 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0072316235 -0.0074850648 0.0023446602 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0114372568 -0.0161155920 -0.0068679212 0.0686776815 0.0103844945 -0.0068130844 0.0303815393 0.0025053822 -0.0141651582 -0.0463984107 -0.0303158499 0.0888114971 -0.0007760653 0.0139281339 -0.0041781167 -0.0399112957 -0.0538881822 -0.0421312765 -0.0000693577 0.0124419972 -0.0019882001 0.0138992378 0.1131386777 -0.0253602312 0.0182258031 -0.0128918997 0.0250011867 0.0015926325 -0.0253512299 -0.0219280622 The angle between DerCp and UGrDif has cos=-0.108 and it is: 1.679 rad or : 96.22 degrees. The length**2 of DerCp is:0.0168 and GrDif is:0.0358 But the length of DerCp is:0.1294 and GrDif is:0.1893 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1294) and UGrDif(L=0.1893) is 96.22 degs Angle of Force (L=0.2046) and UGrDif(L=0.1893) is 26.18 degs Angle of Force (L=0.2046) and DerCp (L=0.1294) is 90.81 degs Projected Gradient of iVec State. -0.0426332634 -0.0071297821 0.0088366220 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0071661286 -0.0084738348 0.0027330024 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0194503529 0.0053641523 0.0006029829 0.0347502251 0.0019734657 -0.0003705991 0.0100914016 -0.0041510078 -0.0146288994 -0.0314020074 -0.0096194277 -0.0133198978 -0.0020863846 0.0009437429 -0.0002640331 -0.0046529972 0.0071911149 0.0115272564 -0.0022678538 0.0027895160 0.0010041738 0.0443468302 0.0172824394 0.0027446271 0.0048196038 -0.0021582372 0.0040139036 0.0013186700 -0.0040121415 -0.0028791389 Projected Ivec Gradient: RMS= 0.00877 MAX= 0.04435 Leave Link 1003 at Fri May 8 12:51:25 2009, MaxMem= 157286400 cpu: 53.1 (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 0.541509 0.000006 -0.000479 0.002881 0.002812 -0.045989 2 H 0.000006 0.481495 0.380601 -0.029819 -0.032055 0.003437 3 C -0.000479 0.380601 4.868393 0.514580 0.526441 -0.056697 4 C 0.002881 -0.029819 0.514580 5.149557 -0.084096 0.449763 5 C 0.002812 -0.032055 0.526441 -0.084096 5.145524 -0.050347 6 C -0.045989 0.003437 -0.056697 0.449763 -0.050347 5.378749 7 H -0.000024 -0.000863 -0.029536 0.391319 0.003065 -0.032724 8 C -0.042015 0.003687 -0.055267 -0.043216 0.449247 -0.161673 9 H -0.000020 -0.000850 -0.029257 0.003102 0.391872 0.000375 10 C 0.388146 -0.000299 0.001274 -0.051768 -0.047878 0.339757 11 H -0.002998 -0.000120 0.002596 -0.037231 0.002595 0.376417 12 H -0.003452 -0.000124 0.002822 0.002228 -0.039437 0.013372 7 8 9 10 11 12 1 H -0.000024 -0.042015 -0.000020 0.388146 -0.002998 -0.003452 2 H -0.000863 0.003687 -0.000850 -0.000299 -0.000120 -0.000124 3 C -0.029536 -0.055267 -0.029257 0.001274 0.002596 0.002822 4 C 0.391319 -0.043216 0.003102 -0.051768 -0.037231 0.002228 5 C 0.003065 0.449247 0.391872 -0.047878 0.002595 -0.039437 6 C -0.032724 -0.161673 0.000375 0.339757 0.376417 0.013372 7 H 0.473514 0.000220 -0.000118 0.001573 -0.000544 0.000004 8 C 0.000220 5.319264 -0.034824 0.362181 0.007622 0.372283 9 H -0.000118 -0.034824 0.475079 0.001580 -0.000004 -0.001233 10 C 0.001573 0.362181 0.001580 5.165979 -0.034083 -0.038492 11 H -0.000544 0.007622 -0.000004 -0.034083 0.485890 -0.002030 12 H 0.000004 0.372283 -0.001233 -0.038492 -0.002030 0.498464 Mulliken atomic charges: 1 1 H 0.159623 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.194906 23 H 0.000000 24 H 0.000000 25 C -0.125470 26 C -0.267299 27 C -0.267743 28 C -0.214439 29 H 0.194116 30 C -0.177508 31 H 0.194298 32 C -0.087970 33 H 0.201891 34 H 0.195597 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.069436 26 C -0.073183 27 C -0.073445 28 C -0.012549 29 H 0.000000 30 C 0.018088 31 H 0.000000 32 C 0.071653 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.4572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9816 Y= -0.7648 Z= 0.6489 Tot= 1.4034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9669 YY= -37.5250 ZZ= -34.9839 XY= 1.1711 XZ= -1.6380 YZ= 0.0794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8583 YY= -2.6998 ZZ= -0.1586 XY= 1.1711 XZ= -1.6380 YZ= 0.0794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0601 YYY= 34.3568 ZZZ= -21.9426 XYY= -2.8406 XXY= 9.2614 XXZ= -5.3182 XZZ= 2.3344 YZZ= 8.3554 YYZ= -8.6033 XYZ= 1.4835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.0013 YYYY= -103.1498 ZZZZ= -232.4138 XXXY= 11.2266 XXXZ= 2.5934 YYYX= 20.2115 YYYZ= -19.1834 ZZZX= 7.2652 ZZZY= -18.4310 XXYY= -69.9197 XXZZ= -90.9546 YYZZ= -57.5741 XXYZ= -3.9537 YYXZ= 1.8275 ZZXY= 6.4805 N-N= 2.019377800056D+02 E-N=-9.406105928745D+02 KE= 2.302251860981D+02 Leave Link 601 at Fri May 8 12:51:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.113138678 RMS 0.020255513 Leave Link 716 at Fri May 8 12:51:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 12:51:28 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.919199034 ECS= 2.135670343 EG= 0.230222683 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.285092060 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 119.5695138948 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 12:51:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 12:51:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:51:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_peticycl o_fc1_conic_gdv_2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 12:51:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.246612528133042 DIIS: error= 1.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.246612528133042 IErMin= 1 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-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=6.46D-04 MaxDP=3.72D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.246235842843589 Delta-E= -0.000376685289 Rises=F Damp=F DIIS: error= 6.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.246235842843589 IErMin= 2 ErrMin= 6.92D-04 ErrMax= 6.92D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.92D-03 Coeff-Com: -0.469D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.466D+00 0.147D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=4.33D-04 MaxDP=2.80D-03 DE=-3.77D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.246153367695527 Delta-E= -0.000082475148 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.246153367695527 IErMin= 3 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 8.73D-07 BMatP= 1.50D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.219D+00-0.825D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.219D+00-0.824D+00 0.161D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=1.00D-03 DE=-8.25D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.246145749457440 Delta-E= -0.000007618238 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.246145749457440 IErMin= 4 ErrMin= 3.69D-05 ErrMax= 3.69D-05 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 8.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.416D+00-0.961D+00 0.165D+01 Coeff: -0.105D+00 0.416D+00-0.961D+00 0.165D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=6.48D-05 MaxDP=2.85D-04 DE=-7.62D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.246144719631189 Delta-E= -0.000001029826 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.246144719631189 IErMin= 5 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-01-0.136D+00 0.351D+00-0.893D+00 0.165D+01 Coeff: 0.332D-01-0.136D+00 0.351D+00-0.893D+00 0.165D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=2.58D-04 DE=-1.03D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.246144218652177 Delta-E= -0.000000500979 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.246144218652177 IErMin= 6 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.947D-01-0.255D+00 0.802D+00-0.247D+01 0.285D+01 Coeff: -0.226D-01 0.947D-01-0.255D+00 0.802D+00-0.247D+01 0.285D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=7.69D-05 MaxDP=4.43D-04 DE=-5.01D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.246143594587466 Delta-E= -0.000000624065 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.246143594587466 IErMin= 7 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.478D-01 0.127D+00-0.452D+00 0.179D+01-0.313D+01 Coeff-Com: 0.270D+01 Coeff: 0.113D-01-0.478D-01 0.127D+00-0.452D+00 0.179D+01-0.313D+01 Coeff: 0.270D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=8.91D-05 MaxDP=5.19D-04 DE=-6.24D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.246143111326546 Delta-E= -0.000000483261 Rises=F Damp=F DIIS: error= 8.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.246143111326546 IErMin= 8 ErrMin= 8.63D-06 ErrMax= 8.63D-06 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 7.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.894D-02-0.176D-01 0.469D-01-0.300D+00 0.715D+00 Coeff-Com: -0.144D+01 0.199D+01 Coeff: -0.216D-02 0.894D-02-0.176D-01 0.469D-01-0.300D+00 0.715D+00 Coeff: -0.144D+01 0.199D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=6.83D-05 MaxDP=3.91D-04 DE=-4.83D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.246142911589715 Delta-E= -0.000000199737 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.246142911589715 IErMin= 9 ErrMin= 3.97D-06 ErrMax= 3.97D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-02-0.202D-01 0.412D-01-0.633D-01 0.107D+00-0.140D+00 Coeff-Com: 0.205D+00-0.785D+00 0.165D+01 Coeff: 0.531D-02-0.202D-01 0.412D-01-0.633D-01 0.107D+00-0.140D+00 Coeff: 0.205D+00-0.785D+00 0.165D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=2.08D-04 DE=-2.00D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.246142866474884 Delta-E= -0.000000045115 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.246142866474884 IErMin=10 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-02 0.877D-02-0.196D-01 0.407D-01-0.135D+00 0.239D+00 Coeff-Com: -0.212D+00 0.141D+00-0.476D+00 0.141D+01 Coeff: -0.221D-02 0.877D-02-0.196D-01 0.407D-01-0.135D+00 0.239D+00 Coeff: -0.212D+00 0.141D+00-0.476D+00 0.141D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=7.18D-05 DE=-4.51D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.246142861378573 Delta-E= -0.000000005096 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.246142861378573 IErMin=11 ErrMin= 6.26D-07 ErrMax= 6.26D-07 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.549D-02 0.119D-01-0.213D-01 0.639D-01-0.118D+00 Coeff-Com: 0.130D+00-0.932D-01 0.841D-01-0.456D+00 0.140D+01 Coeff: 0.139D-02-0.549D-02 0.119D-01-0.213D-01 0.639D-01-0.118D+00 Coeff: 0.130D+00-0.932D-01 0.841D-01-0.456D+00 0.140D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=1.83D-05 DE=-5.10D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.246142860945994 Delta-E= -0.000000000433 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.246142860945994 IErMin=12 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 4.01D-12 BMatP= 3.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-04-0.381D-03 0.135D-02-0.449D-02-0.269D-02 0.284D-01 Coeff-Com: -0.433D-01 0.353D-01-0.348D-01 0.146D+00-0.673D+00 0.155D+01 Coeff: 0.986D-04-0.381D-03 0.135D-02-0.449D-02-0.269D-02 0.284D-01 Coeff: -0.433D-01 0.353D-01-0.348D-01 0.146D+00-0.673D+00 0.155D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=5.18D-06 DE=-4.33D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.246142860897692 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.246142860897692 IErMin=13 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 4.60D-13 BMatP= 4.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.517D-03 0.921D-03-0.590D-03 0.540D-02-0.186D-01 Coeff-Com: 0.265D-01-0.216D-01 0.181D-01-0.791D-01 0.349D+00-0.101D+01 Coeff-Com: 0.173D+01 Coeff: 0.130D-03-0.517D-03 0.921D-03-0.590D-03 0.540D-02-0.186D-01 Coeff: 0.265D-01-0.216D-01 0.181D-01-0.791D-01 0.349D+00-0.101D+01 Coeff: 0.173D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=2.16D-06 DE=-4.83D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.246142860891624 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.246142860891624 IErMin=14 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 3.97D-14 BMatP= 4.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-04 0.113D-03-0.116D-03-0.355D-03-0.191D-02 0.913D-02 Coeff-Com: -0.135D-01 0.106D-01-0.798D-02 0.392D-01-0.179D+00 0.539D+00 Coeff-Com: -0.112D+01 0.173D+01 Coeff: -0.278D-04 0.113D-03-0.116D-03-0.355D-03-0.191D-02 0.913D-02 Coeff: -0.135D-01 0.106D-01-0.798D-02 0.392D-01-0.179D+00 0.539D+00 Coeff: -0.112D+01 0.173D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=4.97D-07 DE=-6.07D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.246142860891069 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.17D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.246142860891069 IErMin=15 ErrMin= 6.17D-09 ErrMax= 6.17D-09 EMaxC= 1.00D-01 BMatC= 3.14D-15 BMatP= 3.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-04-0.851D-04 0.145D-03-0.119D-03 0.131D-02-0.426D-02 Coeff-Com: 0.562D-02-0.423D-02 0.287D-02-0.143D-01 0.670D-01-0.205D+00 Coeff-Com: 0.452D+00-0.908D+00 0.161D+01 Coeff: 0.210D-04-0.851D-04 0.145D-03-0.119D-03 0.131D-02-0.426D-02 Coeff: 0.562D-02-0.423D-02 0.287D-02-0.143D-01 0.670D-01-0.205D+00 Coeff: 0.452D+00-0.908D+00 0.161D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=1.23D-07 DE=-5.54D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.246142860891126 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.93D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.246142860891069 IErMin=16 ErrMin= 1.93D-09 ErrMax= 1.93D-09 EMaxC= 1.00D-01 BMatC= 2.54D-16 BMatP= 3.14D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.06D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.872D-06 0.401D-05-0.186D-04-0.152D-03 0.650D-03-0.840D-03 Coeff-Com: 0.546D-03-0.179D-03 0.183D-02-0.952D-02 0.311D-01-0.745D-01 Coeff-Com: 0.199D+00-0.604D+00 0.146D+01 Coeff: 0.872D-06 0.401D-05-0.186D-04-0.152D-03 0.650D-03-0.840D-03 Coeff: 0.546D-03-0.179D-03 0.183D-02-0.952D-02 0.311D-01-0.745D-01 Coeff: 0.199D+00-0.604D+00 0.146D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=5.30D-09 MaxDP=2.72D-08 DE= 5.68D-14 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.30D-09 MaxDP=2.72D-08 DE= 5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.246142860891 A.U. after 17 cycles Convg = 0.5301D-08 -V/T = 1.0050 KE=-4.937849554878D+01 PE=-1.689421757305D+02 EE= 9.899730024536D+01 Leave Link 502 at Fri May 8 12:51:29 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 -- -1.43116 -1.17801 -1.06746 -0.83233 -0.81204 Alpha occ. eigenvalues -- -0.65152 -0.63672 -0.54501 -0.52540 -0.50044 Alpha occ. eigenvalues -- -0.46335 -0.46051 -0.43061 -0.34980 -0.27866 Alpha virt. eigenvalues -- -0.04094 0.01341 0.07833 0.11944 0.12796 Alpha virt. eigenvalues -- 0.14090 0.15411 0.15841 0.17126 0.17503 Alpha virt. eigenvalues -- 0.17980 0.19702 0.20030 0.21820 0.23014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.873968 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865754 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.013802 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.303229 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.307363 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.046093 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 0.855732 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.082677 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858364 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.063470 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864907 Mulliken atomic charges: 1 1 H 0.126032 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.134246 23 H 0.000000 24 H 0.000000 25 C -0.013802 26 C -0.303229 27 C -0.307363 28 C -0.046093 29 H 0.144268 30 C -0.082677 31 H 0.141636 32 C -0.063470 33 H 0.135358 34 H 0.135093 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.120444 26 C -0.158961 27 C -0.165726 28 C 0.089265 29 H 0.000000 30 C 0.052416 31 H 0.000000 32 C 0.062561 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6432 Y= -1.1883 Z= 0.5167 Tot= 2.0926 N-N= 1.195695138948D+02 E-N=-1.689421757277D+02 KE=-4.937849554878D+01 Leave Link 601 at Fri May 8 12:51:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.46490834D-01-4.67494078D-01 2.03292747D-01 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:51:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.246142860891 ONIOM: gridpoint 2 method: high system: model energy: -230.537359822583 ONIOM: gridpoint 3 method: low system: real energy: 0.743648281160 ONIOM: extrapolated energy = -230.039854402315 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=0.1298) and UGrDif(L=0.1894) is 96.27 degs Angle of Force (L=0.2007) and UGrDif(L=0.1894) is 22.92 degs Angle of Force (L=0.2007) and DerCp (L=0.1298) is 90.94 degs Conical Intersection: SCoef= 0.23312086 EDif= -0.02207361 (' Scaled Projected Gradient of iVec State. ') -0.0306733698 -0.0050494626 0.0060795251 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0051946669 -0.0059732781 0.0018982274 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0160025777 -0.0021441269 -0.0017015036 0.0438092256 0.0041733699 -0.0015314770 0.0136622502 -0.0025613282 -0.0134845460 -0.0358815488 -0.0139635088 0.0113019167 -0.0018300156 0.0041098464 -0.0012163368 -0.0109119476 -0.0067919219 -0.0003021687 -0.0017357406 0.0047636382 0.0003537837 0.0251666112 0.0369572736 -0.0028180562 0.0078782063 -0.0046892453 0.0087395423 0.0013242400 -0.0088312563 -0.0073189069 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:51:30 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 0.030673370 0.005049463 -0.006079525 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 -0.005194667 0.005973278 -0.001898227 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.016002578 0.002144127 0.001701504 26 6 -0.043809226 -0.004173370 0.001531477 27 6 -0.013662250 0.002561328 0.013484546 28 6 0.035881549 0.013963509 -0.011301917 29 1 0.001830016 -0.004109846 0.001216337 30 6 0.010911948 0.006791922 0.000302169 31 1 0.001735741 -0.004763638 -0.000353784 32 6 -0.025166611 -0.036957274 0.002818056 33 1 -0.007878206 0.004689245 -0.008739542 34 1 -0.001324240 0.008831256 0.007318907 ------------------------------------------------------------------- Cartesian Forces: Max 0.043809226 RMS 0.008728555 Leave Link 716 at Fri May 8 12:51:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030645818 RMS 0.003455869 Search for a local minimum. Step number 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00492 0.00538 0.00756 0.00869 0.00979 Eigenvalues --- 0.01201 0.01242 0.01477 0.01500 0.01638 Eigenvalues --- 0.01764 0.01929 0.02117 0.02372 0.02676 Eigenvalues --- 0.03313 0.03344 0.03619 0.03984 0.03992 Eigenvalues --- 0.04008 0.04191 0.04585 0.04663 0.04929 Eigenvalues --- 0.05074 0.05503 0.05704 0.05913 0.06228 Eigenvalues --- 0.06367 0.06522 0.06538 0.06604 0.07072 Eigenvalues --- 0.07262 0.07482 0.07837 0.07949 0.08269 Eigenvalues --- 0.08554 0.09331 0.09583 0.10073 0.10500 Eigenvalues --- 0.10622 0.11522 0.12236 0.12588 0.13771 Eigenvalues --- 0.14856 0.15251 0.15429 0.15831 0.15981 Eigenvalues --- 0.16062 0.16611 0.17971 0.20073 0.21274 Eigenvalues --- 0.22162 0.22550 0.23729 0.25150 0.26173 Eigenvalues --- 0.27927 0.28130 0.28234 0.30170 0.31024 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31430 0.31440 0.31461 Eigenvalues --- 0.31902 0.32351 0.32928 0.33343 0.34787 Eigenvalues --- 0.36427 0.36630 0.36725 0.36822 0.42880 Eigenvalues --- 0.459221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 64.94 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.214 Iteration 1 RMS(Cart)= 0.01646122 RMS(Int)= 0.00048476 Iteration 2 RMS(Cart)= 0.00047424 RMS(Int)= 0.00007637 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12220 0.00000 0.00000 0.00000 0.00000 2.12220 R2 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 R3 2.93659 -0.00057 0.00000 -0.00147 -0.00148 2.93510 R4 3.00114 -0.02717 0.00000 -0.02360 -0.02358 2.97756 R5 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.82003 -0.00405 0.00000 -0.00280 -0.00282 2.81721 R8 2.12087 0.00000 0.00000 0.00000 0.00000 2.12088 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.87312 -0.00227 0.00000 -0.00147 -0.00149 2.87162 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.12424 -0.00005 0.00000 -0.00004 0.00005 2.12429 R13 2.86397 -0.00458 0.00000 -0.00262 -0.00267 2.86130 R14 3.35203 0.00088 0.00000 0.00544 0.00542 3.35745 R15 2.65237 -0.00031 0.00000 -0.00082 -0.00082 2.65155 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.12285 0.00136 0.00000 -0.00004 -0.00005 2.12280 R18 2.86847 -0.00251 0.00000 -0.00170 -0.00174 2.86672 R19 2.14962 -0.00015 0.00000 -0.00028 -0.00031 2.14931 R20 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.80227 -0.00314 0.00000 -0.00199 -0.00202 2.80025 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.80509 -0.00101 0.00000 -0.00048 -0.00049 2.80460 R26 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 R27 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 R28 2.83261 -0.00217 0.00000 -0.00143 -0.00139 2.83122 R29 2.60175 0.01697 0.00000 0.00804 0.00804 2.60979 R30 2.61725 0.00839 0.00000 0.00480 0.00482 2.62208 R31 2.88269 -0.03065 0.00000 -0.02281 -0.02279 2.85990 R32 2.02815 0.00017 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-0.03300 -0.03297 0.16966 D136 2.95374 -0.00301 0.00000 -0.05875 -0.05864 2.89510 D137 -2.51114 -0.00328 0.00000 -0.06412 -0.06419 -2.57533 D138 -1.79325 -0.00448 0.00000 -0.05252 -0.05247 -1.84573 Item Value Threshold Converged? Maximum Force 0.030646 0.000450 NO RMS Force 0.003456 0.000300 NO Maximum Displacement 0.165489 0.001800 NO RMS Displacement 0.016440 0.001200 NO Predicted change in Energy=-6.263329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:51:31 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 -2.942732 0.377610 0.837231 2 1 0 -3.239805 0.382726 1.920231 3 1 0 -3.664495 -0.359590 0.394675 4 6 0 -3.082608 1.804947 0.240956 5 1 0 -3.435965 1.615209 -0.806849 6 1 0 -3.875839 2.404510 0.760991 7 6 0 -1.776357 2.514693 0.129297 8 1 0 -1.322435 2.569186 1.154277 9 1 0 -1.900767 3.556296 -0.269631 10 6 0 -0.873587 1.641271 -0.725874 11 1 0 -0.832941 2.194217 -1.700425 12 1 0 -1.335456 0.640705 -0.947690 13 6 0 0.569999 1.441860 -0.314904 14 1 0 0.811090 2.455683 0.098267 15 1 0 0.620812 0.769708 0.583715 16 6 0 1.763351 1.253342 -1.232332 17 1 0 1.469562 0.492510 -2.004375 18 1 0 1.919423 2.218495 -1.783230 19 6 0 3.103182 0.884107 -0.718198 20 1 0 3.934436 1.112114 -1.436807 21 1 0 3.306633 1.362449 0.275735 22 6 0 2.868358 -0.564497 -0.496723 23 1 0 3.087133 -1.141850 -1.434283 24 1 0 3.488788 -1.048541 0.304444 25 6 0 1.415064 -0.415004 -0.164696 26 6 0 0.397037 -0.723149 -1.045569 27 6 0 0.990566 -0.156380 1.130753 28 6 0 -1.009633 -0.664325 -0.490425 29 1 0 0.538529 -1.031847 -2.063736 30 6 0 -0.464522 -0.167915 1.367354 31 1 0 1.649324 0.020672 1.960350 32 6 0 -1.419922 0.411288 0.433987 33 1 0 -1.638255 -1.522928 -0.643881 34 1 0 -0.827996 -0.732054 2.209406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123017 0.000000 3 H 1.122613 1.748918 0.000000 4 C 1.553190 2.206215 2.246652 0.000000 5 H 2.116111 2.999076 2.322868 1.121944 0.000000 6 H 2.232672 2.415779 2.796266 1.122109 1.809589 7 C 2.535493 3.145538 3.449202 1.490805 2.107069 8 H 2.743882 3.007258 3.826222 2.125188 3.036956 9 H 3.523476 4.081675 4.345826 2.173631 2.532441 10 C 2.884701 3.766271 3.612235 2.416884 2.563790 11 H 3.767091 4.709951 4.350755 2.996914 2.812377 12 H 2.416299 3.452256 2.868267 2.412650 2.319834 13 C 3.846988 4.542268 4.656142 3.712458 4.039778 14 H 4.353807 4.901679 5.295704 3.950279 4.423020 15 H 3.594003 4.103705 4.435640 3.860637 4.371038 16 C 5.215095 5.977307 5.891537 5.094915 5.229232 17 H 5.249406 6.131290 5.730624 5.242734 5.172882 18 H 5.822046 6.610848 6.524564 5.411900 5.476993 19 C 6.263304 6.888119 6.970418 6.327079 6.580488 20 H 7.280535 7.954335 7.953866 7.248021 7.414362 21 H 6.351359 6.820563 7.181657 6.404640 6.833631 22 C 6.036205 6.636909 6.596571 6.447669 6.677708 23 H 6.620258 7.321697 7.038573 7.039584 7.109561 24 H 6.609253 7.066348 7.186951 7.164473 7.502183 25 C 4.541199 5.162471 5.110567 5.032077 5.297793 26 C 3.988818 4.821364 4.324641 4.489359 4.496310 27 C 3.980218 4.337044 4.717276 4.607525 5.146552 28 C 2.566159 3.446918 2.815059 3.305971 3.344171 29 H 4.745667 5.669992 4.915396 5.145060 4.937941 30 C 2.592326 2.882894 3.350026 3.466314 4.090986 31 H 4.740863 4.902681 5.552712 5.341454 6.005006 32 C 1.575655 2.349832 2.373585 2.178088 2.655848 33 H 2.739963 3.573674 2.556874 3.734146 3.620251 34 H 2.754330 2.672673 3.387876 3.923576 4.626980 6 7 8 9 10 6 H 0.000000 7 C 2.195223 0.000000 8 H 2.588758 1.122319 0.000000 9 H 2.507929 1.122301 1.826573 0.000000 10 C 3.436106 1.519598 2.144169 2.220491 0.000000 11 H 3.919442 2.083416 2.920536 2.245592 1.121227 12 H 3.533291 2.205930 2.852626 3.046311 1.124125 13 C 4.674368 2.617951 2.647765 3.252318 1.514133 14 H 4.733828 2.588306 2.383269 2.949723 2.044654 15 H 4.787888 2.999648 2.709220 3.853782 2.169763 16 C 6.090894 3.996820 4.116968 4.433526 2.713011 17 H 6.314769 4.379243 4.699459 4.873935 2.905953 18 H 6.331882 4.171844 4.388801 4.321406 3.041725 19 C 7.294270 5.214112 5.092322 5.690458 4.048215 20 H 8.215900 6.085480 6.039161 6.433189 4.889020 21 H 7.273876 5.214010 4.863777 5.676919 4.307575 22 C 7.475363 5.607735 5.487123 6.306906 4.349721 23 H 8.116581 6.282406 6.317968 6.950406 4.892331 24 H 8.146763 6.359959 6.079312 7.112060 5.227520 25 C 6.066319 4.342203 4.258989 5.174648 3.127477 26 C 5.594943 4.072784 4.316871 4.918906 2.703178 27 C 5.511513 3.974092 3.574805 4.909668 3.186483 28 C 4.381658 3.328375 3.641220 4.319319 2.321577 29 H 6.266919 4.769281 5.175542 5.497275 3.305980 30 C 4.315337 3.232659 2.876307 4.314194 2.796801 31 H 6.135843 4.616079 3.997002 5.484214 4.025819 32 C 3.179842 2.155039 2.277025 3.258430 1.776688 33 H 4.733415 4.113303 4.480905 5.099754 3.256316 34 H 4.607091 3.970845 3.500850 5.068177 3.775000 11 12 13 14 15 11 H 0.000000 12 H 1.797923 0.000000 13 C 2.110438 2.161718 0.000000 14 H 2.450815 2.999305 1.121014 0.000000 15 H 3.059398 2.487735 1.123338 1.764761 0.000000 16 C 2.800908 3.171585 1.517005 2.030497 2.199392 17 H 2.879186 3.001112 2.136538 2.951057 2.737778 18 H 2.753716 3.712383 2.140114 2.196518 3.063953 19 C 4.263124 4.451227 2.625025 2.896576 2.805393 20 H 4.895745 5.313494 3.561859 3.730539 3.896134 21 H 4.661879 4.854552 2.800773 2.730273 2.767640 22 C 4.770640 4.396355 3.056302 3.702412 2.828235 23 H 5.154333 4.793076 3.776842 4.524525 3.716061 24 H 5.763013 5.262578 3.886518 4.414994 3.407244 25 C 3.770945 3.048437 2.045640 2.945298 1.610745 26 C 3.233064 2.207082 2.291517 3.403641 2.221095 27 C 4.106829 3.219573 2.195716 2.814447 1.137368 28 C 3.109112 1.420689 2.638572 3.660061 2.422515 29 H 3.524261 2.748601 3.029626 4.112349 3.203337 30 C 3.889302 2.602273 2.547862 3.181358 1.634373 31 H 4.928205 4.213081 2.891626 3.177935 1.874571 32 C 2.842375 1.403139 2.362774 3.044614 2.077373 33 H 3.947402 2.205742 3.711412 4.730689 3.444786 34 H 4.883632 3.479834 3.612815 4.159950 2.645223 16 17 18 19 20 16 C 0.000000 17 H 1.123045 0.000000 18 H 1.122215 1.797305 0.000000 19 C 1.481829 2.115731 2.077539 0.000000 20 H 2.185261 2.604159 2.324729 1.122216 0.000000 21 H 2.160530 3.054591 2.626119 1.121653 1.841088 22 C 2.250933 2.312338 3.209458 1.484132 2.198022 23 H 2.744108 2.369108 3.574525 2.148845 2.407961 24 H 3.261515 3.432602 4.182680 2.220274 2.810514 25 C 2.011102 2.052065 3.131988 2.200863 3.208986 26 C 2.410023 1.883466 3.393386 3.164438 4.004303 27 C 2.858091 3.237209 3.872222 2.994058 4.107044 28 C 3.452147 3.126775 4.308290 4.400543 5.338089 29 H 2.722777 1.787180 3.542637 3.472579 4.064701 30 C 3.706988 3.942766 4.615661 4.264363 5.371464 31 H 3.424280 3.996747 4.349456 3.167624 4.237176 32 C 3.690380 3.781710 4.396962 4.691435 5.714909 33 H 4.429997 3.946069 5.287100 5.317948 6.215067 34 H 4.743674 4.953210 5.674081 5.161105 6.275077 21 22 23 24 25 21 H 0.000000 22 C 2.121767 0.000000 23 H 3.040370 1.122594 0.000000 24 H 2.418032 1.122988 1.786953 0.000000 25 C 2.632746 1.498216 2.221704 2.218511 0.000000 26 C 3.815929 2.536500 2.750096 3.389298 1.381040 27 C 2.898632 2.518202 3.456321 2.778463 1.387542 28 C 4.829593 3.879281 4.231122 4.584238 2.459150 29 H 4.343752 2.846410 2.627489 3.783198 2.180633 30 C 4.213699 3.839291 4.627308 4.187355 2.437432 31 H 2.717530 2.804581 3.865525 2.696084 2.181859 32 C 4.823907 4.495301 5.120178 5.122824 3.013027 33 H 5.798535 4.609751 4.806168 5.235545 3.283271 34 H 5.022070 4.584130 5.364014 4.729025 3.281494 26 27 28 29 30 26 C 0.000000 27 C 2.325915 0.000000 28 C 1.513396 2.624314 0.000000 29 H 1.073302 3.342983 2.237674 0.000000 30 C 2.621597 1.474243 1.998728 3.677617 0.000000 31 H 3.340216 1.074030 3.680431 4.305221 2.203532 32 C 2.603340 2.572583 1.476421 3.486659 1.455830 33 H 2.223379 3.453618 1.075134 2.644907 2.694211 34 H 3.477881 2.191361 2.706782 4.496333 1.076763 31 32 33 34 31 H 0.000000 32 C 3.450020 0.000000 33 H 4.469104 2.225008 0.000000 34 H 2.601104 2.193108 3.069731 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6961281 0.5853208 0.5183076 Leave Link 202 at Fri May 8 12:51:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 12:51:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 465.270702815 ECS= 6.131965387 EG= 0.767026096 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 472.169694298 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 548.1777235405 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 12:51:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 12:51:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:51:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 12:51:34 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.731680333306031 DIIS: error= 2.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.731680333306031 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 2.46D-03 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.48D-04 MaxDP=9.79D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.730309766446453 Delta-E= -0.001370566860 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.730309766446453 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 6.49D-05 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.668D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.660D+00 0.166D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.35D-04 MaxDP=8.97D-03 DE=-1.37D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.729722360434948 Delta-E= -0.000587406012 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.729722360434948 IErMin= 3 ErrMin= 3.13D-04 ErrMax= 3.13D-04 EMaxC= 1.00D-01 BMatC= 8.64D-06 BMatP= 6.49D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: 0.318D+00-0.101D+01 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.317D+00-0.100D+01 0.169D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.05D-04 MaxDP=4.32D-03 DE=-5.87D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.729584102537501 Delta-E= -0.000138257897 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.729584102537501 IErMin= 4 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 8.64D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: -0.291D-01 0.160D+00-0.700D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.291D-01 0.160D+00-0.699D+00 0.157D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=2.65D-03 DE=-1.38D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.729527421910348 Delta-E= -0.000056680627 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.729527421910348 IErMin= 5 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.81D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.481D-01 0.134D+00-0.258D-01-0.108D+01 0.202D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.481D-01 0.134D+00-0.257D-01-0.108D+01 0.202D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=2.74D-03 DE=-5.67D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.729484128200738 Delta-E= -0.000043293710 Rises=F Damp=F DIIS: error= 8.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.729484128200738 IErMin= 6 ErrMin= 8.49D-05 ErrMax= 8.49D-05 EMaxC= 1.00D-01 BMatC= 7.25D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-01-0.174D+00 0.306D+00-0.104D+00-0.759D+00 0.168D+01 Coeff: 0.543D-01-0.174D+00 0.306D+00-0.104D+00-0.759D+00 0.168D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=1.70D-03 DE=-4.33D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.729462012996919 Delta-E= -0.000022115204 Rises=F Damp=F DIIS: error= 7.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.729462012996919 IErMin= 7 ErrMin= 7.57D-05 ErrMax= 7.57D-05 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 7.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-02-0.182D-01-0.265D-02 0.168D+00-0.205D+00-0.770D+00 Coeff-Com: 0.182D+01 Coeff: 0.747D-02-0.182D-01-0.265D-02 0.168D+00-0.205D+00-0.770D+00 Coeff: 0.182D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=1.59D-03 DE=-2.21D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.729445439075676 Delta-E= -0.000016573921 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.729445439075676 IErMin= 8 ErrMin= 6.13D-05 ErrMax= 6.13D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 4.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-02-0.268D-01 0.208D-01 0.393D-01 0.320D-01-0.172D+00 Coeff-Com: -0.792D+00 0.189D+01 Coeff: 0.974D-02-0.268D-01 0.208D-01 0.393D-01 0.320D-01-0.172D+00 Coeff: -0.792D+00 0.189D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.62D-03 DE=-1.66D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.729432973204212 Delta-E= -0.000012465871 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.729432973204212 IErMin= 9 ErrMin= 4.31D-05 ErrMax= 4.31D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-02-0.209D-01 0.227D-01 0.221D-01-0.297D-01 0.193D-01 Coeff-Com: -0.171D+00-0.417D+00 0.157D+01 Coeff: 0.714D-02-0.209D-01 0.227D-01 0.221D-01-0.297D-01 0.193D-01 Coeff: -0.171D+00-0.417D+00 0.157D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=1.28D-03 DE=-1.25D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.729426293234383 Delta-E= -0.000006679970 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.729426293234383 IErMin=10 ErrMin= 2.95D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-03-0.224D-02 0.508D-02-0.886D-02-0.179D-02 0.617D-01 Coeff-Com: 0.692D-02-0.361D+00-0.232D+00 0.153D+01 Coeff: 0.497D-03-0.224D-02 0.508D-02-0.886D-02-0.179D-02 0.617D-01 Coeff: 0.692D-02-0.361D+00-0.232D+00 0.153D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=9.92D-05 MaxDP=1.15D-03 DE=-6.68D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.729422656353222 Delta-E= -0.000003636881 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.729422656353222 IErMin=11 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 8.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-03-0.273D-02 0.396D-02-0.682D-02 0.331D-02 0.126D-01 Coeff-Com: 0.363D-01 0.577D-01-0.494D+00 0.948D-01 0.129D+01 Coeff: 0.926D-03-0.273D-02 0.396D-02-0.682D-02 0.331D-02 0.126D-01 Coeff: 0.363D-01 0.577D-01-0.494D+00 0.948D-01 0.129D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=5.63D-05 MaxDP=6.78D-04 DE=-3.64D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.729421387701677 Delta-E= -0.000001268652 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.729421387701677 IErMin=12 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.467D-02-0.644D-02 0.242D-02-0.315D-02 0.615D-02 Coeff-Com: 0.443D-01-0.374D-01 0.680D-01-0.375D+00-0.176D-01 0.132D+01 Coeff: -0.164D-02 0.467D-02-0.644D-02 0.242D-02-0.315D-02 0.615D-02 Coeff: 0.443D-01-0.374D-01 0.680D-01-0.375D+00-0.176D-01 0.132D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=4.52D-04 DE=-1.27D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.729420886711409 Delta-E= -0.000000500990 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.729420886711409 IErMin=13 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 8.16D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03 0.783D-03-0.273D-02 0.727D-02-0.108D-01-0.337D-03 Coeff-Com: 0.170D-01 0.136D-01-0.245D-01 0.193D-01-0.233D+00-0.197D-01 Coeff-Com: 0.123D+01 Coeff: -0.189D-03 0.783D-03-0.273D-02 0.727D-02-0.108D-01-0.337D-03 Coeff: 0.170D-01 0.136D-01-0.245D-01 0.193D-01-0.233D+00-0.197D-01 Coeff: 0.123D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=2.38D-04 DE=-5.01D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.729420695798467 Delta-E= -0.000000190913 Rises=F Damp=F DIIS: error= 8.31D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.729420695798467 IErMin=14 ErrMin= 8.31D-06 ErrMax= 8.31D-06 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 8.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-03 0.157D-02-0.267D-02 0.608D-02-0.100D-01 0.606D-02 Coeff-Com: -0.136D-02 0.152D-01-0.873D-02 0.155D-01-0.103D-01-0.249D+00 Coeff-Com: -0.671D-01 0.131D+01 Coeff: -0.543D-03 0.157D-02-0.267D-02 0.608D-02-0.100D-01 0.606D-02 Coeff: -0.136D-02 0.152D-01-0.873D-02 0.155D-01-0.103D-01-0.249D+00 Coeff: -0.671D-01 0.131D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.70D-04 DE=-1.91D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.729420585784396 Delta-E= -0.000000110014 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.729420585784396 IErMin=15 ErrMin= 6.47D-06 ErrMax= 6.47D-06 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 4.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-03 0.257D-02-0.562D-02 0.133D-01-0.141D-01-0.111D-02 Coeff-Com: 0.109D-01 0.263D-02-0.909D-02 0.618D-02 0.137D-01-0.147D-01 Coeff-Com: -0.240D+00-0.234D+00 0.147D+01 Coeff: -0.831D-03 0.257D-02-0.562D-02 0.133D-01-0.141D-01-0.111D-02 Coeff: 0.109D-01 0.263D-02-0.909D-02 0.618D-02 0.137D-01-0.147D-01 Coeff: -0.240D+00-0.234D+00 0.147D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.44D-04 DE=-1.10D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.729420510760747 Delta-E= -0.000000075024 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.729420510760747 IErMin=16 ErrMin= 4.83D-06 ErrMax= 4.83D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-03 0.234D-02-0.654D-02 0.142D-01-0.119D-01-0.261D-02 Coeff-Com: 0.339D-02 0.571D-02-0.357D-02 0.535D-03 0.114D-02 0.142D-01 Coeff-Com: -0.150D-01-0.324D+00-0.278D+00 0.160D+01 Coeff: -0.639D-03 0.234D-02-0.654D-02 0.142D-01-0.119D-01-0.261D-02 Coeff: 0.339D-02 0.571D-02-0.357D-02 0.535D-03 0.114D-02 0.142D-01 Coeff: -0.150D-01-0.324D+00-0.278D+00 0.160D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.51D-04 DE=-7.50D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.729420456911385 Delta-E= -0.000000053849 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.729420456911385 IErMin=17 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-03 0.119D-02-0.328D-02 0.105D-01-0.129D-01 0.447D-02 Coeff-Com: 0.113D-02 0.165D-02-0.424D-02 0.465D-02-0.298D-02-0.874D-02 Coeff-Com: 0.207D-02-0.338D-01-0.272D+00 0.907D-01 0.122D+01 Coeff: -0.365D-03 0.119D-02-0.328D-02 0.105D-01-0.129D-01 0.447D-02 Coeff: 0.113D-02 0.165D-02-0.424D-02 0.465D-02-0.298D-02-0.874D-02 Coeff: 0.207D-02-0.338D-01-0.272D+00 0.907D-01 0.122D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=9.76D-05 DE=-5.38D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.729420434968688 Delta-E= -0.000000021943 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.729420434968688 IErMin=18 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 8.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.480D-03-0.839D-03 0.856D-04 0.634D-03 0.246D-02 Coeff-Com: -0.821D-02 0.461D-02 0.163D-02-0.572D-03 0.178D-02 0.133D-01 Coeff-Com: 0.436D-02-0.315D-01 0.417D-01-0.347D+00-0.112D+00 0.143D+01 Coeff: -0.163D-03 0.480D-03-0.839D-03 0.856D-04 0.634D-03 0.246D-02 Coeff: -0.821D-02 0.461D-02 0.163D-02-0.572D-03 0.178D-02 0.133D-01 Coeff: 0.436D-02-0.315D-01 0.417D-01-0.347D+00-0.112D+00 0.143D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=8.19D-05 DE=-2.19D-08 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.729420425544959 Delta-E= -0.000000009424 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.729420425544959 IErMin=19 ErrMin= 7.71D-07 ErrMax= 7.71D-07 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 3.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.448D-03-0.116D-02 0.264D-02-0.224D-02-0.180D-04 Coeff-Com: 0.408D-03 0.327D-03-0.461D-03 0.159D-02-0.405D-02 0.404D-02 Coeff-Com: 0.308D-02-0.247D-01 0.264D-01 0.682D-01-0.357D+00 0.157D+00 Coeff-Com: 0.113D+01 Coeff: -0.148D-03 0.448D-03-0.116D-02 0.264D-02-0.224D-02-0.180D-04 Coeff: 0.408D-03 0.327D-03-0.461D-03 0.159D-02-0.405D-02 0.404D-02 Coeff: 0.308D-02-0.247D-01 0.264D-01 0.682D-01-0.357D+00 0.157D+00 Coeff: 0.113D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.97D-05 DE=-9.42D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.729420423993588 Delta-E= -0.000000001551 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.729420423993588 IErMin=20 ErrMin= 4.49D-07 ErrMax= 4.49D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-05-0.716D-05 0.132D-03-0.436D-03 0.239D-03 0.244D-03 Coeff-Com: -0.491D-03 0.131D-03 0.335D-03 0.115D-03 0.226D-02 0.103D-02 Coeff-Com: -0.359D-02 0.156D-01-0.569D-03-0.253D-01 0.644D-01-0.188D+00 Coeff-Com: -0.181D+00 0.132D+01 Coeff: -0.162D-05-0.716D-05 0.132D-03-0.436D-03 0.239D-03 0.244D-03 Coeff: -0.491D-03 0.131D-03 0.335D-03 0.115D-03 0.226D-02 0.103D-02 Coeff: -0.359D-02 0.156D-01-0.569D-03-0.253D-01 0.644D-01-0.188D+00 Coeff: -0.181D+00 0.132D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=8.07D-07 MaxDP=1.27D-05 DE=-1.55D-09 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.729420423713236 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.729420423713236 IErMin=20 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-05 0.241D-06-0.350D-04 0.128D-03-0.430D-04-0.117D-03 Coeff-Com: 0.340D-04 0.207D-03 0.774D-04-0.854D-03-0.498D-03 0.196D-02 Coeff-Com: -0.184D-02-0.259D-02 0.126D-01-0.216D-01 0.498D-01 0.289D-01 Coeff-Com: -0.495D+00 0.143D+01 Coeff: -0.185D-05 0.241D-06-0.350D-04 0.128D-03-0.430D-04-0.117D-03 Coeff: 0.340D-04 0.207D-03 0.774D-04-0.854D-03-0.498D-03 0.196D-02 Coeff: -0.184D-02-0.259D-02 0.126D-01-0.216D-01 0.498D-01 0.289D-01 Coeff: -0.495D+00 0.143D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=2.71D-06 DE=-2.80D-10 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.729420423671172 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.729420423671172 IErMin=20 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 7.15D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-04-0.123D-03 0.165D-03-0.112D-03 0.155D-03-0.208D-03 Coeff-Com: 0.101D-03-0.278D-04 0.214D-03 0.387D-03-0.767D-03 0.205D-02 Coeff-Com: 0.842D-03-0.580D-02 0.779D-02-0.223D-01-0.372D-02 0.171D+00 Coeff-Com: -0.872D+00 0.172D+01 Coeff: 0.266D-04-0.123D-03 0.165D-03-0.112D-03 0.155D-03-0.208D-03 Coeff: 0.101D-03-0.278D-04 0.214D-03 0.387D-03-0.767D-03 0.205D-02 Coeff: 0.842D-03-0.580D-02 0.779D-02-0.223D-01-0.372D-02 0.171D+00 Coeff: -0.872D+00 0.172D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.79D-06 DE=-4.21D-11 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.729420423657757 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.729420423657757 IErMin=20 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 7.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-04 0.597D-04-0.352D-04-0.570D-04 0.607D-04 0.294D-04 Coeff-Com: -0.398D-04-0.532D-04-0.137D-03 0.153D-03-0.674D-03-0.590D-03 Coeff-Com: 0.265D-02-0.322D-02 0.730D-02 0.264D-02-0.556D-01 0.320D+00 Coeff-Com: -0.999D+00 0.173D+01 Coeff: -0.231D-04 0.597D-04-0.352D-04-0.570D-04 0.607D-04 0.294D-04 Coeff: -0.398D-04-0.532D-04-0.137D-03 0.153D-03-0.674D-03-0.590D-03 Coeff: 0.265D-02-0.322D-02 0.730D-02 0.264D-02-0.556D-01 0.320D+00 Coeff: -0.999D+00 0.173D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=9.00D-07 DE=-1.34D-11 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 3: E= 0.729420423655938 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.729420423655938 IErMin=20 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 1.80D-14 BMatP= 1.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.05D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.05D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.06D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.08D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.08D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.139D-04-0.158D-04 0.378D-04 0.335D-04 0.910D-04 0.138D-04 Coeff-Com: -0.876D-03 0.889D-03-0.101D-02-0.247D-03 0.116D-01-0.655D-01 Coeff-Com: 0.253D+00-0.772D+00 0.157D+01 Coeff: -0.139D-04-0.158D-04 0.378D-04 0.335D-04 0.910D-04 0.138D-04 Coeff: -0.876D-03 0.889D-03-0.101D-02-0.247D-03 0.116D-01-0.655D-01 Coeff: 0.253D+00-0.772D+00 0.157D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=3.14D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 3: E= 0.729420423656961 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.60D-09 at cycle 25 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.729420423655938 IErMin=16 ErrMin= 4.60D-09 ErrMax= 4.60D-09 EMaxC= 1.00D-01 BMatC= 2.21D-15 BMatP= 1.80D-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: 0.127D-04-0.270D-05-0.398D-04-0.444D-04 0.711D-05 0.268D-03 Coeff-Com: -0.150D-03 0.114D-03 0.564D-04-0.282D-02 0.152D-01-0.463D-01 Coeff-Com: 0.152D+00-0.592D+00 0.147D+01 Coeff: 0.127D-04-0.270D-05-0.398D-04-0.444D-04 0.711D-05 0.268D-03 Coeff: -0.150D-03 0.114D-03 0.564D-04-0.282D-02 0.152D-01-0.463D-01 Coeff: 0.152D+00-0.592D+00 0.147D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=8.26D-08 DE= 1.02D-12 OVMax= 0.00D+00 Cycle 26 Pass 2 IDiag 1: RMSDP=5.33D-09 MaxDP=8.26D-08 DE= 1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.729420423657 A.U. after 26 cycles Convg = 0.5330D-08 -V/T = 1.0058 KE=-1.252395258342D+02 PE=-9.184588786068D+02 EE= 4.962501013241D+02 Leave Link 502 at Fri May 8 12:51:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:51:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:51:34 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.8126819841 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 12:51:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.813D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:51:34 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:51:34 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= -230.889094074774 Leave Link 401 at Fri May 8 12:51:35 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 12:51:37 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000374 CU -0.000301 UV -0.000349 TOTAL -230.556037 ITN= 1 MaxIt= 64 E= -230.5550130955 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5567779960 DE=-1.76D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5572695940 DE=-4.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5574810546 DE=-2.11D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5575821437 DE=-1.01D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5576356121 DE=-5.35D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5576643173 DE=-2.87D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5576803224 DE=-1.60D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5576892601 DE=-8.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5576943433 DE=-5.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5576972350 DE=-2.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5576988978 DE=-1.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5576998553 DE=-9.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5577004108 DE=-5.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5577007341 DE=-3.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5577009234 DE=-1.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5577010347 DE=-1.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5577011004 DE=-6.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5577011395 DE=-3.91D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5577011628 DE=-2.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5577011768 DE=-1.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5577011853 DE=-8.45D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5619558811 ( 4) 0.8016616 ( 1) 0.3068790 ( 6)-0.2403895 ( 20) 0.2125973 ( 47)-0.1439597 ( 22) 0.1179873 ( 37) 0.1150609 ( 5)-0.1135175 ( 7)-0.0890863 ( 3)-0.0876549 ( 137)-0.0814617 ( 24) 0.0794914 ( 58) 0.0787551 ( 9)-0.0691012 ( 21)-0.0654387 ( 2) 0.0616505 ( 113) 0.0610895 ( 71)-0.0603643 ( 31)-0.0587902 ( 13)-0.0579410 ( 70)-0.0574240 ( 106) 0.0560524 ( 64) 0.0443273 ( 32)-0.0409094 ( 45) 0.0385046 ( 19)-0.0366422 ( 26) 0.0359906 ( 76) 0.0336035 ( 66) 0.0321160 ( 166)-0.0287765 ( 101)-0.0271320 ( 125)-0.0270509 ( 107)-0.0261631 ( 99)-0.0257519 ( 39)-0.0256192 ( 108)-0.0251648 ( 17) 0.0251373 ( 23) 0.0247305 ( 149) 0.0246748 ( 52)-0.0240180 ( 72)-0.0234551 ( 154)-0.0226253 ( 36) 0.0226145 ( 69)-0.0219988 ( 109)-0.0219511 ( 28) 0.0212110 ( 63) 0.0210996 ( 43)-0.0206312 ( 67) 0.0200657 ( 68) 0.0198804 ( ( 2) EIGENVALUE -230.5577011904 ( 1) 0.7784126 ( 4)-0.3117050 ( 3)-0.2317403 ( 2) 0.2137670 ( 13)-0.1979932 ( 9)-0.1687441 ( 31)-0.1620666 ( 64) 0.1096390 ( 20)-0.0947604 ( 17) 0.0799693 ( 36) 0.0706299 ( 101)-0.0692125 ( 6) 0.0649320 ( 23) 0.0605966 ( 30)-0.0591839 ( 47) 0.0570181 ( 41) 0.0552749 ( 69)-0.0551242 ( 43)-0.0526908 ( 67) 0.0523171 ( 78)-0.0497223 ( 37)-0.0451601 ( 48)-0.0427833 ( 73) 0.0413694 ( 105)-0.0384674 ( 62)-0.0377813 ( 7) 0.0369675 ( 22)-0.0353783 ( 57)-0.0348415 ( 24)-0.0327901 ( 88) 0.0322852 ( 58)-0.0320279 ( 137) 0.0319125 ( 42)-0.0315665 ( 84) 0.0303485 ( 5) 0.0303371 ( 160) 0.0268095 ( 33) 0.0265831 ( 85) 0.0257251 ( 38)-0.0244622 ( 171) 0.0241554 ( 152) 0.0237176 ( 14)-0.0236801 ( 135) 0.0234855 ( 60)-0.0233335 ( 113)-0.0232797 ( 71) 0.0230975 ( 142)-0.0230713 ( 70) 0.0226280 ( 50)-0.0223910 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193067D+01 2 0.992565D-02 0.167732D+01 3 0.556568D-02 -0.125936D+00 0.173751D+01 4 0.410882D-01 0.653564D+00 0.327795D+00 0.374971D+00 5 -0.384016D-01 0.284581D+00 0.215161D+00 0.130434D+00 0.204644D+00 6 -0.390417D-04 0.624990D-01 -0.468002D-01 0.240221D-01 0.230098D-02 6 6 0.748881D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191687D+01 2 -0.992560D-02 0.107554D+01 3 -0.556563D-02 0.125936D+00 0.180253D+01 4 -0.410882D-01 -0.653563D+00 -0.327795D+00 0.934799D+00 5 0.384015D-01 -0.284581D+00 -0.215162D+00 -0.130434D+00 0.181006D+00 6 0.390719D-04 -0.624990D-01 0.468002D-01 -0.240220D-01 -0.230103D-02 6 6 0.892518D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192377D+01 2 0.241880D-07 0.137643D+01 3 0.228636D-07 0.456624D-07 0.177002D+01 4 -0.141227D-07 0.215821D-06 0.870964D-07 0.654885D+00 5 -0.483773D-07 0.628200D-08 -0.102545D-06 -0.413503D-07 0.192825D+00 6 0.151164D-07 0.285716D-07 -0.893588D-08 0.149436D-07 -0.255980D-07 6 6 0.820699D-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 Fri May 8 12:54:28 2009, MaxMem= 157286400 cpu: 170.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 12:54:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:54:29 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0042547 Derivative Coupling 0.0009578870 0.0005673264 0.0019940279 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001391119 0.0004478202 0.0005757561 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0132626375 0.0029624092 0.0355036697 -0.0279529433 -0.0048604080 -0.0111536661 0.0384966270 -0.0004645840 -0.0299288598 0.0281930264 -0.0195348567 -0.0056032032 0.0015836228 -0.0016754849 0.0004535231 -0.0644927765 -0.0198040098 -0.0298277877 -0.0002207060 0.0096109921 -0.0018480196 0.0042919605 0.0435416327 0.0339759867 0.0040188747 -0.0018166232 0.0093158485 0.0017226779 -0.0089742139 -0.0034572757 Unscaled Gradient Difference 0.0002445520 -0.0009522764 -0.0041431906 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002835131 0.0004362013 -0.0011871531 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0071924024 -0.0280885700 -0.0556430273 0.0798974972 0.0156201585 0.0055016152 -0.0248731454 0.0087923495 0.0393536134 -0.0571759373 -0.0007806813 0.1237470607 -0.0006029909 0.0169294448 -0.0054117651 0.0429918656 -0.0483663535 -0.0189086255 0.0026352195 -0.0011432791 -0.0009797650 -0.0433415467 0.0660082034 -0.0791473639 0.0099760274 -0.0129154998 0.0141837925 -0.0022756258 -0.0155396973 -0.0173651914 Gradient of iOther State -0.0378085193 -0.0056272298 0.0096814241 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0070784077 -0.0076059627 0.0030491192 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0090984168 0.0098986521 0.0276562829 0.0042592179 -0.0038852112 -0.0091396994 0.0350203363 -0.0046075322 -0.0319893982 -0.0029749742 -0.0197033089 -0.0284039721 -0.0011408388 -0.0018661366 0.0005678313 -0.0450876441 0.0004714228 -0.0078013680 -0.0024246241 0.0084869615 -0.0000301548 0.0454431044 0.0323887625 0.0323480014 0.0046147013 -0.0013364786 0.0061834488 0.0021192497 -0.0066139387 -0.0021215152 Gradient of iVec State. -0.0375639673 -0.0065795063 0.0055382335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0067948946 -0.0071697614 0.0018619661 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0162908192 -0.0181899180 -0.0279867444 0.0841567151 0.0117349473 -0.0036380842 0.0101471909 0.0041848173 0.0073642152 -0.0601509116 -0.0204839902 0.0953430886 -0.0017438297 0.0150633081 -0.0048439338 -0.0020957784 -0.0478949307 -0.0267099935 0.0002105954 0.0073436824 -0.0010099197 0.0021015577 0.0983969659 -0.0467993624 0.0145907287 -0.0142519784 0.0203672413 -0.0001563761 -0.0221536361 -0.0194867067 The angle between DerCp and UGrDif has cos=-0.364 and it is: 1.943 rad or :111.32 degrees. The length**2 of DerCp is:0.0148 and GrDif is:0.0498 But the length of DerCp is:0.1216 and GrDif is:0.2232 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1216) and UGrDif(L=0.2232) is 111.32 degs Angle of Force (L=0.2010) and UGrDif(L=0.2232) is 30.18 degs Angle of Force (L=0.2010) and DerCp (L=0.1216) is 90.37 degs Projected Gradient of iVec State. -0.0383443971 -0.0060604237 0.0080748020 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0069669070 -0.0078225137 0.0025861889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0176346752 0.0051965381 0.0009637841 0.0290843425 0.0006137138 -0.0020185918 0.0098208387 -0.0034069963 -0.0102853861 -0.0255424196 -0.0083307325 -0.0120557347 -0.0021331055 0.0009033978 -0.0002693682 -0.0027317543 0.0069787401 0.0076932841 -0.0020170344 0.0027305184 0.0009500769 0.0383512729 0.0138242666 0.0040702262 0.0033111434 -0.0016345794 0.0022179815 0.0008688816 -0.0029919292 -0.0019272630 Projected Ivec Gradient: RMS= 0.00754 MAX= 0.03835 Leave Link 1003 at Fri May 8 12:55:23 2009, MaxMem= 157286400 cpu: 53.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.098396966 RMS 0.019901643 Leave Link 716 at Fri May 8 12:55:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 12:55:23 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.854865291 ECS= 2.139696938 EG= 0.228373948 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.222936177 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 119.5073580114 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 12:55:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 12:55:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:55:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 12:55:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.230204620688511 DIIS: error= 2.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.230204620688511 IErMin= 1 ErrMin= 2.67D-03 ErrMax= 2.67D-03 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.67D-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=1.29D-03 MaxDP=8.99D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.228993451639596 Delta-E= -0.001211169049 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.228993451639596 IErMin= 2 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: -0.724D+00 0.172D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.714D+00 0.171D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=8.08D-03 DE=-1.21D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.228530624047735 Delta-E= -0.000462827592 Rises=F Damp=F DIIS: error= 3.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.228530624047735 IErMin= 3 ErrMin= 3.08D-04 ErrMax= 3.08D-04 EMaxC= 1.00D-01 BMatC= 4.46D-06 BMatP= 5.65D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: 0.265D+00-0.795D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.265D+00-0.792D+00 0.153D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=4.99D-04 MaxDP=2.66D-03 DE=-4.63D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.228467540234604 Delta-E= -0.000063083813 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.228467540234604 IErMin= 4 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 4.46D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.154D+00 0.509D+00-0.134D+01 0.199D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D+00 0.508D+00-0.134D+01 0.198D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=2.52D-03 DE=-6.31D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.228434649034909 Delta-E= -0.000032891200 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.228434649034909 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 6.34D-07 BMatP= 1.34D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.337D-01-0.141D+00 0.602D+00-0.171D+01 0.222D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.336D-01-0.141D+00 0.601D+00-0.171D+01 0.222D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.42D-04 MaxDP=2.60D-03 DE=-3.29D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.228411388579801 Delta-E= -0.000023260455 Rises=F Damp=F DIIS: error= 9.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.228411388579801 IErMin= 6 ErrMin= 9.49D-05 ErrMax= 9.49D-05 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 6.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-01 0.155D+00-0.598D+00 0.187D+01-0.334D+01 0.295D+01 Coeff: -0.420D-01 0.155D+00-0.598D+00 0.187D+01-0.334D+01 0.295D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.87D-04 MaxDP=2.92D-03 DE=-2.33D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.228396257505821 Delta-E= -0.000015131074 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.228396257505821 IErMin= 7 ErrMin= 4.16D-05 ErrMax= 4.16D-05 EMaxC= 1.00D-01 BMatC= 9.49D-08 BMatP= 3.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-02-0.148D-01 0.713D-01-0.266D+00 0.736D+00-0.134D+01 Coeff-Com: 0.181D+01 Coeff: 0.344D-02-0.148D-01 0.713D-01-0.266D+00 0.736D+00-0.134D+01 Coeff: 0.181D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=1.58D-03 DE=-1.51D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.228392574570364 Delta-E= -0.000003682935 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.228392574570364 IErMin= 8 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 9.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-03 0.370D-02-0.462D-01 0.163D+00-0.310D+00 0.373D+00 Coeff-Com: -0.867D+00 0.168D+01 Coeff: 0.529D-03 0.370D-02-0.462D-01 0.163D+00-0.310D+00 0.373D+00 Coeff: -0.867D+00 0.168D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=8.34D-04 DE=-3.68D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.228391821959235 Delta-E= -0.000000752611 Rises=F Damp=F DIIS: error= 5.78D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.228391821959235 IErMin= 9 ErrMin= 5.78D-06 ErrMax= 5.78D-06 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.503D-02 0.181D-01-0.471D-01 0.870D-01-0.827D-01 Coeff-Com: 0.167D+00-0.652D+00 0.151D+01 Coeff: 0.148D-02-0.503D-02 0.181D-01-0.471D-01 0.870D-01-0.827D-01 Coeff: 0.167D+00-0.652D+00 0.151D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=2.13D-04 DE=-7.53D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.228391764164215 Delta-E= -0.000000057795 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.228391764164215 IErMin=10 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 3.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03 0.141D-02-0.465D-02 0.116D-01-0.222D-01 0.255D-01 Coeff-Com: -0.465D-01 0.165D+00-0.569D+00 0.144D+01 Coeff: -0.404D-03 0.141D-02-0.465D-02 0.116D-01-0.222D-01 0.255D-01 Coeff: -0.465D-01 0.165D+00-0.569D+00 0.144D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=3.22D-05 DE=-5.78D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.228391761001689 Delta-E= -0.000000003163 Rises=F Damp=F DIIS: error= 6.44D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.228391761001689 IErMin=11 ErrMin= 6.44D-07 ErrMax= 6.44D-07 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-03-0.212D-02 0.485D-02-0.877D-02 0.107D-01-0.828D-02 Coeff-Com: 0.168D-01-0.634D-01 0.213D+00-0.707D+00 0.154D+01 Coeff: 0.700D-03-0.212D-02 0.485D-02-0.877D-02 0.107D-01-0.828D-02 Coeff: 0.168D-01-0.634D-01 0.213D+00-0.707D+00 0.154D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=8.77D-06 DE=-3.16D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.228391760735946 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.228391760735946 IErMin=12 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.844D-03-0.208D-02 0.439D-02-0.574D-02 0.451D-02 Coeff-Com: -0.784D-02 0.283D-01-0.969D-01 0.334D+00-0.925D+00 0.167D+01 Coeff: -0.269D-03 0.844D-03-0.208D-02 0.439D-02-0.574D-02 0.451D-02 Coeff: -0.784D-02 0.283D-01-0.969D-01 0.334D+00-0.925D+00 0.167D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=3.22D-06 DE=-2.66D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.228391760709997 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.228391760709997 IErMin=13 ErrMin= 5.17D-08 ErrMax= 5.17D-08 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 2.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.416D-03 0.100D-02-0.198D-02 0.220D-02-0.151D-02 Coeff-Com: 0.270D-02-0.973D-02 0.343D-01-0.121D+00 0.358D+00-0.839D+00 Coeff-Com: 0.157D+01 Coeff: 0.133D-03-0.416D-03 0.100D-02-0.198D-02 0.220D-02-0.151D-02 Coeff: 0.270D-02-0.973D-02 0.343D-01-0.121D+00 0.358D+00-0.839D+00 Coeff: 0.157D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=5.41D-07 DE=-2.59D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.228391760708135 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.228391760708135 IErMin=14 ErrMin= 1.46D-08 ErrMax= 1.46D-08 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 1.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04 0.828D-04-0.208D-03 0.451D-03-0.471D-03 0.312D-03 Coeff-Com: -0.589D-03 0.209D-02-0.761D-02 0.270D-01-0.852D-01 0.236D+00 Coeff-Com: -0.676D+00 0.150D+01 Coeff: -0.251D-04 0.828D-04-0.208D-03 0.451D-03-0.471D-03 0.312D-03 Coeff: -0.589D-03 0.209D-02-0.761D-02 0.270D-01-0.852D-01 0.236D+00 Coeff: -0.676D+00 0.150D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=1.64D-07 DE=-1.86D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.228391760707808 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.92D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.228391760707808 IErMin=15 ErrMin= 2.92D-09 ErrMax= 2.92D-09 EMaxC= 1.00D-01 BMatC= 7.46D-16 BMatP= 1.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-05-0.126D-04 0.359D-04-0.105D-03 0.120D-03-0.901D-04 Coeff-Com: 0.172D-03-0.596D-03 0.222D-02-0.801D-02 0.259D-01-0.739D-01 Coeff-Com: 0.239D+00-0.716D+00 0.153D+01 Coeff: 0.327D-05-0.126D-04 0.359D-04-0.105D-03 0.120D-03-0.901D-04 Coeff: 0.172D-03-0.596D-03 0.222D-02-0.801D-02 0.259D-01-0.739D-01 Coeff: 0.239D+00-0.716D+00 0.153D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=2.93D-08 DE=-3.27D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.80D-09 MaxDP=2.93D-08 DE=-3.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.228391760708 A.U. after 16 cycles Convg = 0.5804D-08 -V/T = 1.0046 KE=-4.938267601162D+01 PE=-1.688327998710D+02 EE= 9.893650963194D+01 Leave Link 502 at Fri May 8 12:55:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:55:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.228391760708 ONIOM: gridpoint 2 method: high system: model energy: -230.557701190430 ONIOM: gridpoint 3 method: low system: real energy: 0.729420423657 ONIOM: extrapolated energy = -230.056672527480 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=0.1218) and UGrDif(L=0.2236) is 111.50 degs Angle of Force (L=0.1980) and UGrDif(L=0.2236) is 28.09 degs Angle of Force (L=0.1980) and DerCp (L=0.1218) is 90.47 degs Conical Intersection: SCoef= 0.03805820 EDif= -0.00425469 (' Scaled Projected Gradient of iVec State. ') -0.0277546091 -0.0044120106 0.0057383977 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0050359245 -0.0056537747 0.0018414772 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0160197455 0.0020929992 -0.0003601866 0.0318771536 0.0011566480 -0.0017794530 0.0088002131 -0.0031129120 -0.0088277795 -0.0275825561 -0.0082575093 -0.0079214209 -0.0021611483 0.0014736124 -0.0004512299 -0.0009780438 0.0054744542 0.0072172584 -0.0019284789 0.0026438157 0.0009269461 0.0263049034 0.0141105623 0.0034605579 0.0036217512 -0.0020538927 0.0026413229 0.0007846358 -0.0034619926 -0.0024858903 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:55:29 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 0.027754609 0.004412011 -0.005738398 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 -0.005035924 0.005653775 -0.001841477 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.016019745 -0.002092999 0.000360187 26 6 -0.031877154 -0.001156648 0.001779453 27 6 -0.008800213 0.003112912 0.008827780 28 6 0.027582556 0.008257509 0.007921421 29 1 0.002161148 -0.001473612 0.000451230 30 6 0.000978044 -0.005474454 -0.007217258 31 1 0.001928479 -0.002643816 -0.000926946 32 6 -0.026304903 -0.014110562 -0.003460558 33 1 -0.003621751 0.002053893 -0.002641323 34 1 -0.000784636 0.003461993 0.002485890 ------------------------------------------------------------------- Cartesian Forces: Max 0.031877154 RMS 0.006469975 Leave Link 716 at Fri May 8 12:55:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024386094 RMS 0.002501532 Search for a local minimum. Step number 2 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.00491 0.00536 0.00754 0.00935 0.00983 Eigenvalues --- 0.01201 0.01255 0.01484 0.01511 0.01623 Eigenvalues --- 0.01882 0.01933 0.02187 0.02554 0.02820 Eigenvalues --- 0.03353 0.03367 0.03830 0.03988 0.04017 Eigenvalues --- 0.04161 0.04192 0.04585 0.04906 0.04974 Eigenvalues --- 0.05192 0.05535 0.05750 0.06208 0.06357 Eigenvalues --- 0.06479 0.06514 0.06558 0.07072 0.07216 Eigenvalues --- 0.07257 0.07729 0.07943 0.08244 0.08305 Eigenvalues --- 0.08650 0.09530 0.09752 0.10057 0.10478 Eigenvalues --- 0.11382 0.11594 0.12366 0.12588 0.13952 Eigenvalues --- 0.15187 0.15553 0.15611 0.15871 0.15917 Eigenvalues --- 0.16141 0.17127 0.18134 0.20349 0.20838 Eigenvalues --- 0.21616 0.22645 0.23078 0.25066 0.26146 Eigenvalues --- 0.27216 0.28128 0.28292 0.30173 0.30852 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31440 0.31461 0.31465 Eigenvalues --- 0.32334 0.32510 0.33339 0.33684 0.36150 Eigenvalues --- 0.36493 0.36630 0.36725 0.36825 0.43939 Eigenvalues --- 0.475061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 62.69 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.01692349 RMS(Int)= 0.00040755 Iteration 2 RMS(Cart)= 0.00034158 RMS(Int)= 0.00022393 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00022393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12220 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 R3 2.93510 -0.00094 0.00000 -0.00345 -0.00337 2.93173 R4 2.97756 -0.02439 0.00000 -0.06679 -0.06680 2.91076 R5 2.12017 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.81721 -0.00393 0.00000 -0.00659 -0.00653 2.81068 R8 2.12088 0.00000 0.00000 0.00001 0.00001 2.12088 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.87162 -0.00226 0.00000 -0.00341 -0.00348 2.86814 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.12429 0.00012 0.00000 0.00189 0.00191 2.12619 R13 2.86130 -0.00257 0.00000 -0.00637 -0.00638 2.85491 R14 3.35745 0.00117 0.00000 0.00421 0.00408 3.36153 R15 2.65155 0.00011 0.00000 -0.00095 -0.00098 2.65057 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.12280 0.00118 0.00000 0.00388 0.00391 2.12671 R18 2.86672 -0.00163 0.00000 -0.00515 -0.00526 2.86146 R19 2.14931 0.00059 0.00000 0.00306 0.00305 2.15237 R20 2.12225 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.80025 -0.00206 0.00000 -0.00639 -0.00641 2.79384 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.80460 -0.00080 0.00000 -0.00256 -0.00255 2.80205 R26 2.12139 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 R28 2.83122 -0.00306 0.00000 -0.00402 -0.00393 2.82728 R29 2.60979 0.00866 0.00000 0.01136 0.01117 2.62096 R30 2.62208 0.00404 0.00000 0.00739 0.00709 2.62916 R31 2.85990 -0.02022 0.00000 -0.04495 -0.04469 2.81521 R32 2.02825 0.00028 0.00000 0.00052 0.00052 2.02877 R33 2.78592 -0.00301 0.00000 -0.00206 -0.00214 2.78377 R34 2.02962 0.00003 0.00000 0.00006 0.00006 2.02968 R35 2.79003 -0.01152 0.00000 -0.02512 -0.02475 2.76529 R36 2.03171 0.00085 0.00000 0.00150 0.00150 2.03321 R37 2.75112 -0.00245 0.00000 -0.00466 -0.00459 2.74653 R38 2.03479 0.00040 0.00000 0.00062 0.00062 2.03541 A1 1.78553 0.00099 0.00000 -0.00268 -0.00270 1.78283 A2 1.92007 -0.00146 0.00000 -0.00190 -0.00193 1.91814 A3 2.09713 -0.00045 0.00000 -0.00227 -0.00229 2.09484 A4 1.97603 -0.00200 0.00000 -0.00266 -0.00265 1.97338 A5 2.13473 -0.00152 0.00000 -0.00305 -0.00310 2.13163 A6 1.53994 0.00424 0.00000 0.01429 0.01431 1.55425 A7 1.80440 0.00031 0.00000 0.00051 0.00048 1.80488 A8 1.95710 0.00147 0.00000 0.00253 0.00253 1.95963 A9 1.96855 -0.00291 0.00000 -0.00684 -0.00680 1.96175 A10 1.87605 -0.00042 0.00000 0.00105 0.00105 1.87710 A11 1.86139 0.00103 0.00000 0.00106 0.00106 1.86246 A12 1.98202 0.00060 0.00000 0.00192 0.00189 1.98391 A13 1.88504 0.00034 0.00000 0.00015 0.00016 1.88520 A14 1.95125 0.00132 0.00000 0.00307 0.00311 1.95436 A15 1.86403 -0.00278 0.00000 -0.00796 -0.00805 1.85598 A16 1.90117 -0.00048 0.00000 0.00111 0.00109 1.90227 A17 1.87715 0.00025 0.00000 0.00021 0.00021 1.87736 A18 1.98151 0.00128 0.00000 0.00312 0.00316 1.98467 A19 1.80002 0.00021 0.00000 -0.00175 -0.00178 1.79825 A20 1.95902 0.00083 0.00000 0.00495 0.00493 1.96395 A21 2.08215 -0.00150 0.00000 -0.00711 -0.00719 2.07496 A22 1.41805 0.00047 0.00000 0.00586 0.00587 1.42392 A23 1.85703 -0.00009 0.00000 0.00064 0.00062 1.85765 A24 1.84035 0.00059 0.00000 0.00026 0.00034 1.84069 A25 2.73882 -0.00043 0.00000 -0.00049 -0.00046 2.73836 A26 1.90505 0.00009 0.00000 0.00306 0.00310 1.90815 A27 1.59561 -0.00029 0.00000 -0.00040 -0.00048 1.59513 A28 1.75786 0.00063 0.00000 -0.00111 -0.00114 1.75672 A29 1.91671 -0.00020 0.00000 0.00184 0.00182 1.91853 A30 2.21707 -0.00235 0.00000 -0.00917 -0.00915 2.20792 A31 1.80963 -0.00030 0.00000 -0.00064 -0.00064 1.80899 A32 1.73767 0.00031 0.00000 -0.00246 -0.00248 1.73519 A33 1.95394 0.00210 0.00000 0.01030 0.01030 1.96424 A34 2.66087 0.00014 0.00000 0.00205 0.00206 2.66293 A35 1.86936 -0.00043 0.00000 0.00009 0.00005 1.86941 A36 1.87487 0.00006 0.00000 0.00147 0.00151 1.87638 A37 2.13224 0.00064 0.00000 -0.00310 -0.00311 2.12913 A38 1.85622 0.00008 0.00000 0.00047 0.00047 1.85669 A39 1.88204 -0.00019 0.00000 0.00002 0.00002 1.88206 A40 1.83265 -0.00020 0.00000 0.00148 0.00149 1.83415 A41 1.97898 -0.00004 0.00000 -0.00024 -0.00027 1.97871 A42 1.94463 0.00096 0.00000 0.00316 0.00325 1.94789 A43 1.72331 -0.00163 0.00000 -0.00735 -0.00747 1.71584 A44 1.92456 -0.00029 0.00000 0.00110 0.00107 1.92563 A45 1.99442 0.00083 0.00000 0.00135 0.00143 1.99585 A46 1.88885 0.00014 0.00000 0.00147 0.00146 1.89031 A47 1.92466 -0.00039 0.00000 -0.00087 -0.00092 1.92374 A48 2.02613 -0.00074 0.00000 -0.00437 -0.00432 2.02181 A49 1.66007 0.00197 0.00000 0.01414 0.01412 1.67419 A50 1.84054 0.00033 0.00000 -0.00224 -0.00226 1.83828 A51 2.01025 0.00003 0.00000 -0.00052 -0.00048 2.00977 A52 2.00514 -0.00119 0.00000 -0.00527 -0.00532 1.99982 A53 2.15487 0.00262 0.00000 0.00594 0.00609 2.16096 A54 2.12030 0.00302 0.00000 0.01146 0.01145 2.13175 A55 1.99497 -0.00554 0.00000 -0.01618 -0.01633 1.97864 A56 2.02920 0.00184 0.00000 -0.00191 -0.00147 2.02774 A57 2.17982 -0.00303 0.00000 -0.00811 -0.00836 2.17146 A58 2.07338 0.00122 0.00000 0.00950 0.00923 2.08260 A59 1.37166 -0.00169 0.00000 -0.00536 -0.00549 1.36617 A60 1.33120 0.00038 0.00000 0.00261 0.00264 1.33384 A61 2.02270 0.00097 0.00000 0.00776 0.00776 2.03046 A62 2.03794 -0.00187 0.00000 -0.00359 -0.00359 2.03435 A63 2.17029 -0.00064 0.00000 -0.00795 -0.00792 2.16238 A64 2.07454 0.00251 0.00000 0.01136 0.01131 2.08585 A65 2.11331 0.00567 0.00000 0.01686 0.01607 2.12938 A66 2.04886 -0.00075 0.00000 0.00729 0.00525 2.05411 A67 2.10446 -0.00442 0.00000 -0.00608 -0.00822 2.09624 A68 2.14328 0.00050 0.00000 0.00013 -0.00001 2.14328 A69 2.05193 0.00068 0.00000 0.00627 0.00563 2.05756 A70 2.08092 -0.00103 0.00000 0.00000 -0.00068 2.08025 A71 2.07038 0.00061 0.00000 0.00180 0.00174 2.07211 A72 1.88986 0.00068 0.00000 0.00664 0.00654 1.89640 A73 1.99680 0.00154 0.00000 0.01475 0.01454 2.01134 A74 2.05067 -0.00118 0.00000 -0.00473 -0.00479 2.04588 A75 1.58095 -0.00089 0.00000 0.00455 0.00458 1.58553 A76 2.08537 0.00045 0.00000 0.00351 0.00360 2.08898 A77 1.03078 -0.00013 0.00000 0.00927 0.00926 1.04003 A78 2.28745 0.00053 0.00000 -0.00346 -0.00331 2.28413 A79 1.49994 -0.00029 0.00000 -0.02055 -0.02035 1.47959 D1 -2.51208 0.00020 0.00000 -0.00371 -0.00371 -2.51579 D2 -0.49647 0.00056 0.00000 -0.00104 -0.00105 -0.49751 D3 1.76748 0.00015 0.00000 -0.00213 -0.00214 1.76534 D4 -0.52649 -0.00067 0.00000 -0.00979 -0.00979 -0.53628 D5 1.48912 -0.00031 0.00000 -0.00712 -0.00713 1.48199 D6 -2.53011 -0.00072 0.00000 -0.00820 -0.00822 -2.53834 D7 1.64917 -0.00077 0.00000 -0.00674 -0.00675 1.64242 D8 -2.61840 -0.00041 0.00000 -0.00407 -0.00409 -2.62249 D9 -0.35445 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0.00000 -0.00489 -0.00491 -0.97489 D28 1.23551 -0.00004 0.00000 -0.00429 -0.00428 1.23123 D29 -0.85583 -0.00047 0.00000 -0.00761 -0.00762 -0.86346 D30 -3.03307 -0.00099 0.00000 -0.00798 -0.00799 -3.04105 D31 1.86011 0.00074 0.00000 0.00989 0.00987 1.86998 D32 -0.13167 0.00037 0.00000 0.00794 0.00796 -0.12371 D33 -2.39167 0.00083 0.00000 0.00509 0.00516 -2.38651 D34 -0.87851 0.00104 0.00000 0.00930 0.00924 -0.86927 D35 -2.40319 -0.00013 0.00000 0.00622 0.00619 -2.39700 D36 1.88822 -0.00050 0.00000 0.00427 0.00428 1.89250 D37 -0.37178 -0.00004 0.00000 0.00142 0.00148 -0.37030 D38 1.14138 0.00017 0.00000 0.00562 0.00555 1.14693 D39 -0.29854 0.00023 0.00000 0.00971 0.00969 -0.28885 D40 -2.29032 -0.00014 0.00000 0.00776 0.00778 -2.28254 D41 1.73286 0.00033 0.00000 0.00491 0.00499 1.73785 D42 -3.03716 0.00054 0.00000 0.00912 0.00906 -3.02810 D43 -0.63376 0.00007 0.00000 0.01622 0.01617 -0.61760 D44 1.26715 -0.00005 0.00000 0.01561 0.01553 1.28268 D45 -2.56698 0.00024 0.00000 0.02498 0.02488 -2.54210 D46 1.37637 -0.00008 0.00000 0.01012 0.01010 1.38647 D47 -3.00590 -0.00019 0.00000 0.00951 0.00947 -2.99644 D48 -0.55684 0.00010 0.00000 0.01889 0.01881 -0.53803 D49 -2.91792 0.00016 0.00000 0.01239 0.01241 -2.90550 D50 -1.01701 0.00004 0.00000 0.01178 0.01178 -1.00522 D51 1.43205 0.00033 0.00000 0.02115 0.02113 1.45318 D52 -2.04326 -0.00040 0.00000 0.00924 0.00925 -2.03401 D53 -0.14235 -0.00052 0.00000 0.00864 0.00862 -0.13373 D54 2.30671 -0.00023 0.00000 0.01801 0.01796 2.32467 D55 0.75301 0.00078 0.00000 -0.00638 -0.00639 0.74661 D56 2.82029 0.00223 0.00000 0.01442 0.01426 2.83455 D57 -1.96776 0.00138 0.00000 -0.00674 -0.00669 -1.97444 D58 -1.04493 -0.00070 0.00000 -0.01558 -0.01557 -1.06050 D59 1.02235 0.00074 0.00000 0.00523 0.00508 1.02743 D60 2.51748 -0.00011 0.00000 -0.01593 -0.01586 2.50162 D61 2.83756 -0.00071 0.00000 -0.01387 -0.01393 2.82363 D62 -1.37834 0.00073 0.00000 0.00694 0.00672 -1.37162 D63 0.11679 -0.00012 0.00000 -0.01422 -0.01422 0.10258 D64 2.17488 -0.00069 0.00000 -0.01119 -0.01118 2.16371 D65 -2.24201 -0.00019 0.00000 -0.01205 -0.01209 -2.25410 D66 -0.38486 0.00080 0.00000 -0.01134 -0.01139 -0.39624 D67 -0.81393 0.00013 0.00000 -0.00198 -0.00196 -0.81589 D68 1.17422 0.00005 0.00000 -0.00070 -0.00067 1.17354 D69 -2.99378 0.00031 0.00000 0.00042 0.00048 -2.99330 D70 -2.75653 0.00013 0.00000 0.00602 0.00598 -2.75055 D71 -0.76839 0.00005 0.00000 0.00730 0.00727 -0.76112 D72 1.34680 0.00031 0.00000 0.00842 0.00842 1.35522 D73 1.62320 -0.00035 0.00000 0.00465 0.00464 1.62784 D74 -2.67184 -0.00043 0.00000 0.00594 0.00593 -2.66591 D75 -0.55666 -0.00017 0.00000 0.00706 0.00708 -0.54957 D76 -0.17835 0.00002 0.00000 0.00472 0.00474 -0.17361 D77 -2.29861 0.00153 0.00000 0.00748 0.00746 -2.29115 D78 1.96511 -0.00138 0.00000 -0.00597 -0.00603 1.95908 D79 -2.80508 -0.00055 0.00000 -0.00559 -0.00565 -2.81073 D80 -0.62156 -0.00020 0.00000 -0.00176 -0.00179 -0.62336 D81 1.36093 -0.00053 0.00000 -0.00267 -0.00276 1.35817 D82 1.30400 -0.00027 0.00000 -0.00318 -0.00320 1.30081 D83 -2.79566 0.00008 0.00000 0.00065 0.00066 -2.79500 D84 -0.81317 -0.00025 0.00000 -0.00026 -0.00030 -0.81347 D85 -0.67007 -0.00019 0.00000 -0.00442 -0.00443 -0.67450 D86 1.51345 0.00016 0.00000 -0.00058 -0.00057 1.51288 D87 -2.78725 -0.00017 0.00000 -0.00150 -0.00154 -2.78878 D88 1.52974 -0.00034 0.00000 -0.00753 -0.00760 1.52214 D89 -2.66229 -0.00072 0.00000 -0.01425 -0.01430 -2.67659 D90 -0.55134 -0.00118 0.00000 -0.01339 -0.01352 -0.56486 D91 -0.57608 0.00035 0.00000 -0.00334 -0.00333 -0.57941 D92 1.51508 -0.00004 0.00000 -0.01005 -0.01004 1.50504 D93 -2.65716 -0.00050 0.00000 -0.00919 -0.00925 -2.66642 D94 -2.72750 0.00005 0.00000 -0.00681 -0.00682 -2.73432 D95 -0.63635 -0.00034 0.00000 -0.01352 -0.01353 -0.64987 D96 1.47460 -0.00080 0.00000 -0.01266 -0.01274 1.46186 D97 1.80159 0.00032 0.00000 0.00948 0.00937 1.81096 D98 -1.52279 0.00047 0.00000 0.01638 0.01643 -1.50636 D99 -0.20985 -0.00035 0.00000 0.00270 0.00259 -0.20725 D100 2.74896 -0.00020 0.00000 0.00959 0.00965 2.75861 D101 -2.35427 0.00018 0.00000 0.01080 0.01068 -2.34359 D102 0.60454 0.00033 0.00000 0.01769 0.01774 0.62228 D103 3.02211 0.00287 0.00000 0.01596 0.01599 3.03811 D104 -0.07611 0.00190 0.00000 0.02997 0.02982 -0.04629 D105 0.05143 0.00198 0.00000 0.00705 0.00704 0.05848 D106 -3.04679 0.00101 0.00000 0.02106 0.02087 -3.02592 D107 2.06067 -0.00102 0.00000 -0.01779 -0.01774 2.04293 D108 -3.03389 -0.00084 0.00000 -0.01650 -0.01649 -3.05038 D109 0.07655 -0.00103 0.00000 -0.02305 -0.02295 0.05359 D110 -1.24808 -0.00017 0.00000 -0.00960 -0.00948 -1.25756 D111 -0.05945 0.00001 0.00000 -0.00831 -0.00823 -0.06769 D112 3.05098 -0.00019 0.00000 -0.01486 -0.01469 3.03629 D113 0.70377 0.00051 0.00000 0.02191 0.02205 0.72582 D114 -2.24433 -0.00192 0.00000 -0.08168 -0.08225 -2.32658 D115 -2.47841 0.00131 0.00000 0.00836 0.00853 -2.46989 D116 0.85667 -0.00112 0.00000 -0.09524 -0.09577 0.76090 D117 0.49870 -0.00066 0.00000 -0.00651 -0.00658 0.49212 D118 -2.77138 0.00060 0.00000 0.05155 0.05162 -2.71976 D119 -0.71315 0.00030 0.00000 -0.00331 -0.00322 -0.71637 D120 2.29996 0.00156 0.00000 0.05475 0.05497 2.35493 D121 2.45781 0.00054 0.00000 0.00321 0.00329 2.46110 D122 -0.81226 0.00180 0.00000 0.06127 0.06148 -0.75078 D123 3.07234 -0.00118 0.00000 -0.01610 -0.01606 3.05628 D124 0.94211 -0.00185 0.00000 -0.02498 -0.02506 0.91705 D125 1.37159 -0.00113 0.00000 -0.01972 -0.01986 1.35173 D126 -1.14389 -0.00238 0.00000 -0.02874 -0.02893 -1.17282 D127 -0.26888 0.00178 0.00000 0.09236 0.09226 -0.17662 D128 -2.39912 0.00111 0.00000 0.08348 0.08327 -2.31585 D129 -1.96963 0.00183 0.00000 0.08874 0.08846 -1.88116 D130 1.79807 0.00059 0.00000 0.07972 0.07940 1.87747 D131 -3.10246 0.00094 0.00000 0.01357 0.01366 -3.08880 D132 -0.37702 0.00077 0.00000 0.01545 0.01546 -0.36156 D133 0.43573 0.00074 0.00000 0.01760 0.01767 0.45340 D134 1.16534 -0.00045 0.00000 0.00871 0.00877 1.17411 D135 0.16966 -0.00047 0.00000 -0.04585 -0.04570 0.12396 D136 2.89510 -0.00064 0.00000 -0.04397 -0.04390 2.85119 D137 -2.57533 -0.00066 0.00000 -0.04182 -0.04169 -2.61703 D138 -1.84573 -0.00186 0.00000 -0.05071 -0.05059 -1.89632 Item Value Threshold Converged? Maximum Force 0.024386 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.073907 0.001800 NO RMS Displacement 0.016968 0.001200 NO Predicted change in Energy=-4.249103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:55:30 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 -2.910206 0.381388 0.834348 2 1 0 -3.200695 0.391670 1.919095 3 1 0 -3.633082 -0.361474 0.403221 4 6 0 -3.067382 1.802442 0.232052 5 1 0 -3.421904 1.604085 -0.813760 6 1 0 -3.863123 2.399067 0.751632 7 6 0 -1.767301 2.515375 0.114926 8 1 0 -1.313083 2.579446 1.139226 9 1 0 -1.892572 3.552754 -0.294596 10 6 0 -0.869377 1.630012 -0.729732 11 1 0 -0.822510 2.176874 -1.707431 12 1 0 -1.333128 0.628233 -0.947216 13 6 0 0.568149 1.434640 -0.308152 14 1 0 0.801016 2.448279 0.110158 15 1 0 0.615779 0.759095 0.590686 16 6 0 1.760840 1.265173 -1.225556 17 1 0 1.472606 0.511165 -2.006336 18 1 0 1.912523 2.237362 -1.765192 19 6 0 3.097641 0.897181 -0.712411 20 1 0 3.929538 1.133303 -1.427646 21 1 0 3.299091 1.363910 0.287434 22 6 0 2.858069 -0.552069 -0.510121 23 1 0 3.071961 -1.116554 -1.456603 24 1 0 3.485982 -1.046563 0.278738 25 6 0 1.409065 -0.421808 -0.161068 26 6 0 0.374604 -0.732689 -1.031056 27 6 0 0.980474 -0.170523 1.138493 28 6 0 -1.001776 -0.670937 -0.464388 29 1 0 0.511467 -1.055677 -2.045707 30 6 0 -0.474868 -0.183574 1.366220 31 1 0 1.644126 -0.005887 1.966785 32 6 0 -1.422880 0.404242 0.434490 33 1 0 -1.664212 -1.493640 -0.669234 34 1 0 -0.844860 -0.708783 2.230738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122614 1.747014 0.000000 4 C 1.551406 2.203217 2.243178 0.000000 5 H 2.114967 2.997896 2.321435 1.121942 0.000000 6 H 2.232918 2.414835 2.791935 1.122110 1.810283 7 C 2.525412 3.133651 3.441005 1.487347 2.104903 8 H 2.734083 2.992932 3.817474 2.122325 3.035227 9 H 3.516768 4.074809 4.340219 2.172816 2.530948 10 C 2.858391 3.739629 3.589940 2.405408 2.554041 11 H 3.747384 4.689820 4.335594 2.990190 2.807771 12 H 2.392087 3.429214 2.844818 2.403554 2.309347 13 C 3.809672 4.500290 4.624113 3.693803 4.025528 14 H 4.309253 4.849288 5.257549 3.923833 4.404468 15 H 3.554519 4.057727 4.398140 3.844849 4.357678 16 C 5.181019 5.938743 5.864579 5.071982 5.210113 17 H 5.224497 6.104345 5.712749 5.223912 5.154894 18 H 5.784546 6.567005 6.496899 5.383084 5.455490 19 C 6.225169 6.844663 6.937685 6.302302 6.558540 20 H 7.243210 7.911443 7.923361 7.222134 7.392035 21 H 6.310296 6.771617 7.144604 6.381798 6.814843 22 C 5.995993 6.595480 6.557862 6.419151 6.646747 23 H 6.578648 7.281229 6.999049 7.004542 7.070035 24 H 6.577155 7.033558 7.153035 7.146018 7.479196 25 C 4.504673 5.122374 5.073983 5.014020 5.279063 26 C 3.938384 4.769731 4.272762 4.457532 4.463317 27 C 3.941383 4.290406 4.675680 4.593404 5.132393 28 C 2.536969 3.412532 2.787882 3.296871 3.339881 29 H 4.697629 5.620909 4.863789 5.115191 4.905449 30 C 2.555962 2.840196 3.306559 3.457127 4.078365 31 H 4.708964 4.861340 5.515442 5.336446 5.999009 32 C 1.540308 2.316212 2.339293 2.168024 2.644589 33 H 2.707211 3.551707 2.511655 3.693963 3.564586 34 H 2.721035 2.618793 3.351809 3.903921 4.610801 6 7 8 9 10 6 H 0.000000 7 C 2.193488 0.000000 8 H 2.585627 1.122323 0.000000 9 H 2.511704 1.122299 1.827288 0.000000 10 C 3.427594 1.517756 2.142733 2.221082 0.000000 11 H 3.916846 2.080432 2.916535 2.243698 1.121226 12 H 3.524601 2.208610 2.856724 3.048231 1.125134 13 C 4.657192 2.607933 2.635246 3.246805 1.510755 14 H 4.708302 2.569198 2.354910 2.939236 2.040879 15 H 4.772418 2.998323 2.708336 3.857471 2.169721 16 C 6.068274 3.975887 4.094937 4.409891 2.701294 17 H 6.296075 4.360459 4.683205 4.848271 2.892476 18 H 6.302273 4.141647 4.353987 4.286217 3.029855 19 C 7.269891 5.193332 5.070805 5.668232 4.034175 20 H 8.190053 6.061652 6.013754 6.405818 4.874770 21 H 7.251506 5.198457 4.845124 5.664200 4.299018 22 C 7.448197 5.585154 5.470397 6.282086 4.324761 23 H 8.082777 6.251325 6.295026 6.913702 4.858612 24 H 8.130519 6.349112 6.076134 7.100089 5.210587 25 C 6.048663 4.335034 4.255394 5.168731 3.118436 26 C 5.562751 4.055977 4.304491 4.903823 2.687125 27 C 5.496625 3.976432 3.580885 4.916394 3.186557 28 C 4.369318 3.327795 3.637785 4.319943 2.319979 29 H 6.236778 4.755369 5.165936 5.484836 3.294153 30 C 4.304420 3.243524 2.896275 4.327626 2.799598 31 H 6.131085 4.628605 4.014211 5.503273 4.032998 32 C 3.167758 2.162783 2.289152 3.265778 1.778846 33 H 4.691188 4.086287 4.470330 5.065432 3.223760 34 H 4.577816 3.965193 3.496152 5.063172 3.772923 11 12 13 14 15 11 H 0.000000 12 H 1.799151 0.000000 13 C 2.107801 2.161840 0.000000 14 H 2.452168 2.997528 1.121015 0.000000 15 H 3.059430 2.486062 1.125407 1.765946 0.000000 16 C 2.781565 3.171089 1.514219 2.026113 2.205905 17 H 2.851576 3.001263 2.134169 2.946691 2.745933 18 H 2.736312 3.713844 2.138848 2.190176 3.068710 19 C 4.242082 4.445130 2.617368 2.890849 2.806558 20 H 4.873323 5.308631 3.555700 3.725809 3.898038 21 H 4.650590 4.850055 2.796027 2.729040 2.767296 22 C 4.735751 4.376105 3.038344 3.690298 2.821133 23 H 5.106514 4.765350 3.754544 4.507767 3.707058 24 H 5.735722 5.247068 3.874862 4.410372 3.405257 25 C 3.758232 3.039775 2.043324 2.946301 1.609027 26 C 3.218092 2.185288 2.292894 3.406281 2.216671 27 C 4.106131 3.215735 2.199851 2.819185 1.138984 28 C 3.112445 1.425047 2.631070 3.648242 2.403051 29 H 3.513305 2.728510 3.037102 4.124234 3.202319 30 C 3.891002 2.597620 2.551475 3.183115 1.636945 31 H 4.934431 4.213972 2.899687 3.190742 1.880517 32 C 2.844379 1.402619 2.361659 3.037926 2.075198 33 H 3.906276 2.165465 3.699817 4.714184 3.443918 34 H 4.882283 3.482156 3.610654 4.144009 2.641572 16 17 18 19 20 16 C 0.000000 17 H 1.123042 0.000000 18 H 1.122216 1.797620 0.000000 19 C 1.478435 2.112816 2.075798 0.000000 20 H 2.182081 2.599703 2.324055 1.122216 0.000000 21 H 2.159884 3.053621 2.626549 1.121653 1.841777 22 C 2.240117 2.299703 3.201591 1.482782 2.197812 23 H 2.728560 2.347256 3.562061 2.147001 2.407932 24 H 3.253173 3.420784 4.175833 2.216151 2.803623 25 C 2.025533 2.068692 3.146088 2.212465 3.221083 26 C 2.439453 1.924565 3.424231 3.189505 4.034448 27 C 2.873834 3.255279 3.885617 3.008028 4.120924 28 C 3.458315 3.146034 4.317804 4.396103 5.338633 29 H 2.760422 1.838568 3.589674 3.504231 4.105709 30 C 3.716794 3.955938 4.622371 4.272184 5.379465 31 H 3.438060 4.010294 4.362552 3.179045 4.247708 32 C 3.692293 3.788522 4.395890 4.689721 5.713796 33 H 4.433004 3.955592 5.283421 5.328521 6.226239 34 H 4.757325 4.981136 5.678943 5.175380 6.290623 21 22 23 24 25 21 H 0.000000 22 C 2.121690 0.000000 23 H 3.040716 1.122596 0.000000 24 H 2.417723 1.122986 1.785419 0.000000 25 C 2.638587 1.496135 2.219528 2.212992 0.000000 26 C 3.832331 2.543933 2.757567 3.390391 1.386951 27 C 2.907709 2.527621 3.464652 2.790017 1.391292 28 C 4.816979 3.861945 4.216443 4.564351 2.442584 29 H 4.366783 2.849243 2.628094 3.775032 2.181590 30 C 4.219153 3.842513 4.628042 4.197106 2.436917 31 H 2.726806 2.811945 3.871935 2.706463 2.180827 32 C 4.820746 4.487019 5.108096 5.121135 3.009478 33 H 5.806477 4.622001 4.815960 5.255761 3.294250 34 H 5.024422 4.609615 5.394835 4.762415 3.298980 26 27 28 29 30 26 C 0.000000 27 C 2.321648 0.000000 28 C 1.489746 2.597876 0.000000 29 H 1.073579 3.338053 2.222273 0.000000 30 C 2.601934 1.473109 1.966287 3.657139 0.000000 31 H 3.335713 1.074061 3.654271 4.299427 2.209612 32 C 2.582902 2.569453 1.463326 3.467628 1.453401 33 H 2.206067 3.465960 1.075930 2.611526 2.697014 34 H 3.482379 2.194212 2.699956 4.499771 1.077093 31 32 33 34 31 H 0.000000 32 C 3.452921 0.000000 33 H 4.484095 2.208712 0.000000 34 H 2.599767 2.190762 3.114029 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6911968 0.5911766 0.5215390 Leave Link 202 at Fri May 8 12:55:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 12:55:32 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= 466.120440565 ECS= 6.175092250 EG= 0.763937984 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 473.059470800 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 549.0675000426 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 12:55:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 12:55:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:55:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 12:55:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.717479210906618 DIIS: error= 2.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.717479210906618 IErMin= 1 ErrMin= 2.57D-03 ErrMax= 2.57D-03 EMaxC= 1.00D-01 BMatC= 5.51D-04 BMatP= 5.51D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-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=5.83D-04 MaxDP=7.89D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.715589206938830 Delta-E= -0.001890003968 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.715589206938830 IErMin= 2 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 7.65D-05 BMatP= 5.51D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.459D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.455D+00 0.145D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.02D-04 MaxDP=5.66D-03 DE=-1.89D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.715141321080864 Delta-E= -0.000447885858 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.715141321080864 IErMin= 3 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 6.35D-06 BMatP= 7.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.152D+00-0.627D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.152D+00-0.626D+00 0.147D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=2.09D-03 DE=-4.48D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.715069416359825 Delta-E= -0.000071904721 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.715069416359825 IErMin= 4 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 6.35D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: 0.232D-01-0.393D-01-0.331D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.232D-01-0.392D-01-0.330D+00 0.135D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.52D-03 DE=-7.19D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.715039681626536 Delta-E= -0.000029734733 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.715039681626536 IErMin= 5 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.84D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.599D-01 0.217D+00-0.213D+00-0.113D+01 0.219D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.598D-01 0.217D+00-0.213D+00-0.113D+01 0.219D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=2.15D-03 DE=-2.97D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.715009459333146 Delta-E= -0.000030222293 Rises=F Damp=F DIIS: error= 8.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.715009459333146 IErMin= 6 ErrMin= 8.66D-05 ErrMax= 8.66D-05 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-01-0.143D+00 0.208D+00 0.545D+00-0.186D+01 0.221D+01 Coeff: 0.380D-01-0.143D+00 0.208D+00 0.545D+00-0.186D+01 0.221D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=2.04D-03 DE=-3.02D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.714991177983848 Delta-E= -0.000018281349 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.714991177983848 IErMin= 7 ErrMin= 4.88D-05 ErrMax= 4.88D-05 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 4.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-04 0.267D-02-0.346D-01 0.154D+00-0.111D+00-0.690D+00 Coeff-Com: 0.168D+01 Coeff: -0.273D-04 0.267D-02-0.346D-01 0.154D+00-0.111D+00-0.690D+00 Coeff: 0.168D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=1.38D-03 DE=-1.83D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.714983015814028 Delta-E= -0.000008162170 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.714983015814028 IErMin= 8 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.920D-02-0.302D-01 0.383D-01 0.689D-01-0.181D+00 Coeff-Com: -0.447D+00 0.154D+01 Coeff: -0.178D-02 0.920D-02-0.302D-01 0.383D-01 0.689D-01-0.181D+00 Coeff: -0.447D+00 0.154D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=7.89D-05 MaxDP=8.28D-04 DE=-8.16D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.714979547134476 Delta-E= -0.000003468680 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.714979547134476 IErMin= 9 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 5.01D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.640D-02-0.145D-01-0.473D-02 0.644D-01 0.142D-03 Coeff-Com: -0.255D+00-0.205D+00 0.141D+01 Coeff: -0.171D-02 0.640D-02-0.145D-01-0.473D-02 0.644D-01 0.142D-03 Coeff: -0.255D+00-0.205D+00 0.141D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=6.18D-04 DE=-3.47D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.714977985871997 Delta-E= -0.000001561262 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.714977985871997 IErMin=10 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 5.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-03-0.197D-02 0.339D-02-0.745D-02 0.697D-02 0.469D-01 Coeff-Com: -0.154D-01-0.296D+00-0.135D+00 0.140D+01 Coeff: 0.558D-03-0.197D-02 0.339D-02-0.745D-02 0.697D-02 0.469D-01 Coeff: -0.154D-01-0.296D+00-0.135D+00 0.140D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=4.84D-04 DE=-1.56D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.714977166821882 Delta-E= -0.000000819050 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.714977166821882 IErMin=11 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.728D-03-0.278D-02 0.706D-02-0.185D-01 0.173D-01 0.118D-01 Coeff-Com: 0.626D-02 0.164D-01-0.348D+00-0.260D-01 0.134D+01 Coeff: 0.728D-03-0.278D-02 0.706D-02-0.185D-01 0.173D-01 0.118D-01 Coeff: 0.626D-02 0.164D-01-0.348D+00-0.260D-01 0.134D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=3.60D-04 DE=-8.19D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.714976717357217 Delta-E= -0.000000449465 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.714976717357217 IErMin=12 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 9.16D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-03-0.290D-02 0.715D-02-0.965D-02-0.341D-02 0.266D-01 Coeff-Com: -0.229D-01 0.304D-01 0.438D-02-0.355D+00-0.408D-01 0.137D+01 Coeff: 0.720D-03-0.290D-02 0.715D-02-0.965D-02-0.341D-02 0.266D-01 Coeff: -0.229D-01 0.304D-01 0.438D-02-0.355D+00-0.408D-01 0.137D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=3.00D-04 DE=-4.49D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.714976440831720 Delta-E= -0.000000276525 Rises=F Damp=F DIIS: error= 8.41D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.714976440831720 IErMin=13 ErrMin= 8.41D-06 ErrMax= 8.41D-06 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 9.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.403D-02 0.634D-02 0.759D-03-0.117D-01 0.585D-02 Coeff-Com: 0.415D-02 0.925D-02 0.349D-01-0.235D-01-0.350D+00-0.673D-01 Coeff-Com: 0.139D+01 Coeff: 0.115D-02-0.403D-02 0.634D-02 0.759D-03-0.117D-01 0.585D-02 Coeff: 0.415D-02 0.925D-02 0.349D-01-0.235D-01-0.350D+00-0.673D-01 Coeff: 0.139D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.36D-04 DE=-2.77D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.714976275602339 Delta-E= -0.000000165229 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.714976275602339 IErMin=14 ErrMin= 5.46D-06 ErrMax= 5.46D-06 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 5.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-03-0.304D-02 0.743D-02-0.130D-01 0.130D-01-0.144D-01 Coeff-Com: 0.245D-02 0.260D-01 0.173D-01 0.385D-02-0.341D-01-0.355D+00 Coeff-Com: -0.902D-01 0.144D+01 Coeff: 0.794D-03-0.304D-02 0.743D-02-0.130D-01 0.130D-01-0.144D-01 Coeff: 0.245D-02 0.260D-01 0.173D-01 0.385D-02-0.341D-01-0.355D+00 Coeff: -0.902D-01 0.144D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.94D-04 DE=-1.65D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.714976175504148 Delta-E= -0.000000100098 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.714976175504148 IErMin=15 ErrMin= 3.64D-06 ErrMax= 3.64D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-03-0.231D-02 0.681D-02-0.159D-01 0.142D-01-0.165D-02 Coeff-Com: -0.644D-02 0.652D-03-0.115D-02 0.521D-01-0.307D-02-0.435D-01 Coeff-Com: -0.311D+00-0.106D+00 0.142D+01 Coeff: 0.617D-03-0.231D-02 0.681D-02-0.159D-01 0.142D-01-0.165D-02 Coeff: -0.644D-02 0.652D-03-0.115D-02 0.521D-01-0.307D-02-0.435D-01 Coeff: -0.311D+00-0.106D+00 0.142D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.42D-04 DE=-1.00D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.714976124796408 Delta-E= -0.000000050708 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.714976124796408 IErMin=16 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 8.25D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.370D-03 0.146D-02-0.608D-02 0.107D-01-0.103D-01 Coeff-Com: 0.572D-02-0.383D-02 0.737D-02 0.723D-02 0.288D-03-0.118D-01 Coeff-Com: 0.311D-01-0.300D+00-0.156D+00 0.142D+01 Coeff: 0.102D-03-0.370D-03 0.146D-02-0.608D-02 0.107D-01-0.103D-01 Coeff: 0.572D-02-0.383D-02 0.737D-02 0.723D-02 0.288D-03-0.118D-01 Coeff: 0.311D-01-0.300D+00-0.156D+00 0.142D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=1.02D-04 DE=-5.07D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.714976102361561 Delta-E= -0.000000022435 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.714976102361561 IErMin=17 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 8.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.484D-03 0.129D-02-0.297D-02 0.262D-02 0.448D-03 Coeff-Com: -0.202D-02-0.511D-02 0.141D-02 0.165D-01-0.834D-02 0.150D-01 Coeff-Com: -0.200D-01 0.198D-01-0.255D+00-0.922D-01 0.133D+01 Coeff: 0.114D-03-0.484D-03 0.129D-02-0.297D-02 0.262D-02 0.448D-03 Coeff: -0.202D-02-0.511D-02 0.141D-02 0.165D-01-0.834D-02 0.150D-01 Coeff: -0.200D-01 0.198D-01-0.255D+00-0.922D-01 0.133D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=6.20D-05 DE=-2.24D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.714976095336056 Delta-E= -0.000000007026 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.714976095336056 IErMin=18 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-04-0.191D-03 0.326D-03-0.265D-03-0.137D-03 0.110D-02 Coeff-Com: -0.106D-02-0.171D-02 0.267D-02-0.725D-04-0.378D-02 0.995D-02 Coeff-Com: 0.141D-01-0.786D-02 0.255D-02-0.207D+00-0.107D+00 0.130D+01 Coeff: 0.512D-04-0.191D-03 0.326D-03-0.265D-03-0.137D-03 0.110D-02 Coeff: -0.106D-02-0.171D-02 0.267D-02-0.725D-04-0.378D-02 0.995D-02 Coeff: 0.141D-01-0.786D-02 0.255D-02-0.207D+00-0.107D+00 0.130D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.79D-05 DE=-7.03D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.714976093796736 Delta-E= -0.000000001539 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.714976093796736 IErMin=19 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 9.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-04 0.907D-04-0.376D-04-0.634D-03 0.124D-02-0.107D-02 Coeff-Com: 0.148D-03 0.109D-02-0.242D-02 0.211D-02 0.300D-02 0.257D-02 Coeff-Com: -0.304D-02 0.512D-02-0.574D-02 0.321D-01-0.130D+00-0.210D+00 Coeff-Com: 0.131D+01 Coeff: -0.272D-04 0.907D-04-0.376D-04-0.634D-03 0.124D-02-0.107D-02 Coeff: 0.148D-03 0.109D-02-0.242D-02 0.211D-02 0.300D-02 0.257D-02 Coeff: -0.304D-02 0.512D-02-0.574D-02 0.321D-01-0.130D+00-0.210D+00 Coeff: 0.131D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=6.06D-07 MaxDP=9.30D-06 DE=-1.54D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.714976093573000 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.714976093573000 IErMin=20 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.746D-07 0.684D-05-0.794D-04 0.267D-03-0.278D-03 0.190D-03 Coeff-Com: -0.299D-04-0.501D-03 0.451D-03-0.829D-03 0.434D-03-0.196D-03 Coeff-Com: 0.277D-02-0.194D-02 0.358D-02-0.108D-01 0.373D-01 0.695D-02 Coeff-Com: -0.497D+00 0.146D+01 Coeff: 0.746D-07 0.684D-05-0.794D-04 0.267D-03-0.278D-03 0.190D-03 Coeff: -0.299D-04-0.501D-03 0.451D-03-0.829D-03 0.434D-03-0.196D-03 Coeff: 0.277D-02-0.194D-02 0.358D-02-0.108D-01 0.373D-01 0.695D-02 Coeff: -0.497D+00 0.146D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.59D-06 DE=-2.24D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.714976093538780 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.714976093538780 IErMin=20 ErrMin= 7.77D-08 ErrMax= 7.77D-08 EMaxC= 1.00D-01 BMatC= 4.35D-13 BMatP= 2.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-06 0.101D-04-0.520D-04 0.958D-04-0.157D-03 0.134D-03 Coeff-Com: 0.195D-03-0.359D-03 0.412D-03-0.403D-03 0.409D-03-0.627D-03 Coeff-Com: 0.113D-02-0.191D-02 0.425D-02-0.185D-01-0.620D-02 0.225D+00 Coeff-Com: -0.941D+00 0.174D+01 Coeff: -0.168D-06 0.101D-04-0.520D-04 0.958D-04-0.157D-03 0.134D-03 Coeff: 0.195D-03-0.359D-03 0.412D-03-0.403D-03 0.409D-03-0.627D-03 Coeff: 0.113D-02-0.191D-02 0.425D-02-0.185D-01-0.620D-02 0.225D+00 Coeff: -0.941D+00 0.174D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=1.02D-06 DE=-3.42D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.714976093533210 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.714976093533210 IErMin=20 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 5.44D-14 BMatP= 4.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-06-0.329D-05-0.103D-04 0.310D-04-0.770D-05-0.382D-04 Coeff-Com: 0.529D-04-0.917D-04 0.541D-04-0.357D-03 0.328D-03-0.199D-03 Coeff-Com: 0.302D-03-0.123D-02 0.689D-02 0.346D-03-0.673D-01 0.315D+00 Coeff-Com: -0.843D+00 0.159D+01 Coeff: -0.103D-06-0.329D-05-0.103D-04 0.310D-04-0.770D-05-0.382D-04 Coeff: 0.529D-04-0.917D-04 0.541D-04-0.357D-03 0.328D-03-0.199D-03 Coeff: 0.302D-03-0.123D-02 0.689D-02 0.346D-03-0.673D-01 0.315D+00 Coeff: -0.843D+00 0.159D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.88D-07 DE=-5.57D-12 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.714976093531391 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.714976093531391 IErMin=20 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 8.60D-15 BMatP= 5.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.21D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.21D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.23D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.24D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.24D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.207D-04-0.279D-04-0.167D-04 0.965D-04-0.104D-03 0.314D-04 Coeff-Com: 0.271D-04 0.283D-03-0.184D-02 0.851D-03 0.143D-01-0.686D-01 Coeff-Com: 0.222D+00-0.750D+00 0.158D+01 Coeff: 0.207D-04-0.279D-04-0.167D-04 0.965D-04-0.104D-03 0.314D-04 Coeff: 0.271D-04 0.283D-03-0.184D-02 0.851D-03 0.143D-01-0.686D-01 Coeff: 0.222D+00-0.750D+00 0.158D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.48D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 3: E= 0.714976093532300 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.27D-09 at cycle 24 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.714976093531391 IErMin=16 ErrMin= 6.27D-09 ErrMax= 6.27D-09 EMaxC= 1.00D-01 BMatC= 1.43D-15 BMatP= 8.60D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.94D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.655D-05-0.219D-04-0.311D-04 0.458D-04 0.202D-05-0.672D-05 Coeff-Com: -0.126D-03 0.707D-03-0.284D-03-0.535D-02 0.224D-01-0.644D-01 Coeff-Com: 0.240D+00-0.850D+00 0.166D+01 Coeff: 0.655D-05-0.219D-04-0.311D-04 0.458D-04 0.202D-05-0.672D-05 Coeff: -0.126D-03 0.707D-03-0.284D-03-0.535D-02 0.224D-01-0.644D-01 Coeff: 0.240D+00-0.850D+00 0.166D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=7.42D-08 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 25 Pass 2 IDiag 1: RMSDP=5.37D-09 MaxDP=7.42D-08 DE= 9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.714976093532 A.U. after 25 cycles Convg = 0.5372D-08 -V/T = 1.0057 KE=-1.252604167581D+02 PE=-9.201579864673D+02 EE= 4.970658792763D+02 Leave Link 502 at Fri May 8 12:55:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:55:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:55:33 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 202.6444548404 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 12:55:33 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 1.780D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:55:34 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:55:34 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= -230.897872621971 Leave Link 401 at Fri May 8 12:55:34 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 12:55:36 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000171 CU -0.000458 UV -0.000289 TOTAL -230.562627 ITN= 1 MaxIt= 64 E= -230.5617092021 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5631023512 DE=-1.39D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5633865767 DE=-2.84D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5634994228 DE=-1.13D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5635458359 DE=-4.64D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5635691671 DE=-2.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5635823914 DE=-1.32D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5635898452 DE=-7.45D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5635942862 DE=-4.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5635969053 DE=-2.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5635984969 DE=-1.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5635994599 DE=-9.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5636000534 DE=-5.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5636004198 DE=-3.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5636006491 DE=-2.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5636007934 DE=-1.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5636008853 DE=-9.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5636009444 DE=-5.91D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5636009828 DE=-3.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5636010080 DE=-2.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5636010247 DE=-1.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5636010359 DE=-1.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5636010435 DE=-7.59D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5662676540 ( 4) 0.8069131 ( 1) 0.3181074 ( 6)-0.2290404 ( 20) 0.2021983 ( 47)-0.1422353 ( 22) 0.1059886 ( 5)-0.1051297 ( 37) 0.1032893 ( 3)-0.0899813 ( 24) 0.0892682 ( 7)-0.0784071 ( 58) 0.0779599 ( 137)-0.0774017 ( 2) 0.0734993 ( 21)-0.0682664 ( 113) 0.0641579 ( 9)-0.0638896 ( 71)-0.0618095 ( 13)-0.0611127 ( 70)-0.0583484 ( 31)-0.0572492 ( 106) 0.0538601 ( 64) 0.0430153 ( 19)-0.0408761 ( 45) 0.0404017 ( 76) 0.0391121 ( 26) 0.0361027 ( 32)-0.0343047 ( 99)-0.0289719 ( 66) 0.0286790 ( 107)-0.0280286 ( 17) 0.0278407 ( 36) 0.0269874 ( 39)-0.0266129 ( 101)-0.0264787 ( 166)-0.0264736 ( 28) 0.0252795 ( 125)-0.0248168 ( 69)-0.0240110 ( 154)-0.0234090 ( 108)-0.0224997 ( 149) 0.0224240 ( 43)-0.0223047 ( 23) 0.0220264 ( 72)-0.0219594 ( 63) 0.0217422 ( 52)-0.0211500 ( 68) 0.0210924 ( 30)-0.0210797 ( 56) 0.0201485 ( ( 2) EIGENVALUE -230.5636010487 ( 1) 0.7881556 ( 4)-0.3236272 ( 3)-0.2276985 ( 2) 0.2062105 ( 13)-0.1756349 ( 9)-0.1581872 ( 31)-0.1478307 ( 64) 0.1055517 ( 20)-0.0855836 ( 6) 0.0795419 ( 17) 0.0763115 ( 36) 0.0738672 ( 101)-0.0657855 ( 30)-0.0629059 ( 69)-0.0592576 ( 47) 0.0571922 ( 43)-0.0555914 ( 23) 0.0547685 ( 41) 0.0536100 ( 67) 0.0454879 ( 73) 0.0443224 ( 78)-0.0436418 ( 37)-0.0416021 ( 22)-0.0381024 ( 24)-0.0364328 ( 105)-0.0363122 ( 48)-0.0361051 ( 62)-0.0360220 ( 5) 0.0354801 ( 57)-0.0354777 ( 7) 0.0322783 ( 58)-0.0317367 ( 42)-0.0316028 ( 137) 0.0311178 ( 84) 0.0295884 ( 33) 0.0288015 ( 88) 0.0277268 ( 38)-0.0269398 ( 113)-0.0255168 ( 60)-0.0250659 ( 71) 0.0246459 ( 21) 0.0246419 ( 160) 0.0238346 ( 50)-0.0236886 ( 70) 0.0235251 ( 14)-0.0232738 ( 85) 0.0228541 ( 34)-0.0224235 ( 135) 0.0223693 ( 171) 0.0220638 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193290D+01 2 0.351101D-02 0.169504D+01 3 0.173342D-02 -0.141880D+00 0.175365D+01 4 0.462410D-01 0.692329D+00 0.306148D+00 0.366719D+00 5 -0.360671D-01 0.275421D+00 0.222646D+00 0.120908D+00 0.177242D+00 6 -0.521785D-03 0.659563D-01 -0.488134D-01 0.222414D-01 0.203161D-02 6 6 0.744494D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191851D+01 2 -0.351100D-02 0.108655D+01 3 -0.173339D-02 0.141881D+00 0.181573D+01 4 -0.462410D-01 -0.692328D+00 -0.306148D+00 0.927618D+00 5 0.360670D-01 -0.275421D+00 -0.222646D+00 -0.120908D+00 0.161590D+00 6 0.521793D-03 -0.659563D-01 0.488134D-01 -0.222414D-01 -0.203161D-02 6 6 0.900122D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192570D+01 2 0.316342D-08 0.139079D+01 3 0.139545D-07 0.335133D-07 0.178469D+01 4 -0.307662D-07 0.119449D-06 0.713630D-07 0.647168D+00 5 -0.488628D-07 0.390313D-07 -0.366986D-07 -0.125802D-07 0.169416D+00 6 0.409635D-08 0.829867D-08 0.791457D-08 -0.540337D-09 -0.268756D-08 6 6 0.822308D-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 Fri May 8 12:58:18 2009, MaxMem= 157286400 cpu: 159.4 (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 Fri May 8 12:58:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 12:58:18 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0026666 Derivative Coupling 0.0010885976 0.0004442861 0.0021951887 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001086805 0.0003628585 0.0006095469 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0138568285 0.0031277838 0.0351311875 -0.0282013985 -0.0045420119 -0.0113113209 0.0389951487 -0.0000871224 -0.0301081009 0.0298985644 -0.0215106271 -0.0006306534 0.0017202429 -0.0016045888 0.0003774591 -0.0651148127 -0.0209767218 -0.0312509534 -0.0001004905 0.0096043659 -0.0017625883 0.0027314448 0.0467465380 0.0315864588 0.0034417451 -0.0016860318 0.0090038153 0.0015754492 -0.0098787284 -0.0038400394 Unscaled Gradient Difference 0.0000253681 -0.0017487170 -0.0044437638 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004034439 0.0001600151 -0.0012508935 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0088990806 -0.0288389435 -0.0623585418 0.0889493655 0.0168099077 0.0056774524 -0.0302650137 0.0096041694 0.0437554658 -0.0658109949 0.0031665990 0.1295720511 -0.0008045784 0.0179191570 -0.0059479636 0.0489343094 -0.0508838584 -0.0176477844 0.0029191024 -0.0022565627 -0.0009198474 -0.0417085359 0.0641547737 -0.0850474037 0.0098155262 -0.0142324882 0.0146189212 -0.0027520243 -0.0138540521 -0.0160076922 Gradient of iOther State -0.0239850333 -0.0046925409 0.0074247845 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0065833953 -0.0065950288 0.0024837563 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007184909 0.0101440153 0.0297769837 -0.0151265747 -0.0047277795 -0.0078334198 0.0337229824 -0.0042242488 -0.0307328807 0.0135690510 -0.0161234695 -0.0257967121 -0.0003173377 -0.0024383426 0.0007980111 -0.0499388470 0.0009138583 -0.0120409437 -0.0014217537 0.0084106363 -0.0006492858 0.0330413681 0.0262256746 0.0329201914 0.0030153248 -0.0004584497 0.0051474396 0.0015759158 -0.0064343245 -0.0014979244 Gradient of iVec State. -0.0239596652 -0.0064412580 0.0029810207 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0061799514 -0.0064350137 0.0012328628 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0096175715 -0.0186949281 -0.0325815581 0.0738227908 0.0120821282 -0.0021559674 0.0034579686 0.0053799206 0.0130225851 -0.0522419439 -0.0129568705 0.1037753389 -0.0011219160 0.0154808144 -0.0051499525 -0.0010045376 -0.0499700001 -0.0296887281 0.0014973487 0.0061540736 -0.0015691333 -0.0086671678 0.0903804482 -0.0521272123 0.0128308510 -0.0146909379 0.0197663608 -0.0011761085 -0.0202883767 -0.0175056167 The angle between DerCp and UGrDif has cos=-0.363 and it is: 1.942 rad or :111.29 degrees. The length**2 of DerCp is:0.0153 and GrDif is:0.0568 But the length of DerCp is:0.1238 and GrDif is:0.2384 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1238) and UGrDif(L=0.2384) is 111.29 degs Angle of Force (L=0.1945) and UGrDif(L=0.2384) is 25.45 degs Angle of Force (L=0.1945) and DerCp (L=0.1238) is 89.85 degs Projected Gradient of iVec State. -0.0246323692 -0.0052213830 0.0054431659 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0064576904 -0.0067880014 0.0019309583 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0103458916 0.0039343776 -0.0006186405 0.0151244554 0.0005180569 -0.0002133169 0.0058444760 -0.0027272178 -0.0061406279 -0.0142160534 -0.0027803289 -0.0059257606 -0.0014673596 0.0012173364 -0.0003226218 -0.0036279381 0.0058059124 0.0039969819 -0.0009224745 0.0023262232 0.0002666307 0.0251326123 0.0079157896 0.0012314016 0.0024333364 -0.0015911724 0.0019611154 0.0002195159 -0.0026095926 -0.0016092861 Projected Ivec Gradient: RMS= 0.00467 MAX= 0.02513 Leave Link 1003 at Fri May 8 12:59:11 2009, MaxMem= 157286400 cpu: 53.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.103775339 RMS 0.019257672 Leave Link 716 at Fri May 8 12:59:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 12:59:12 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.106113892 ECS= 2.170337189 EG= 0.229511922 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.505963003 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 119.7903848375 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 12:59:14 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 Fri May 8 12:59:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:59:14 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 Fri May 8 12:59:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.223327350376081 DIIS: error= 2.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.223327350376081 IErMin= 1 ErrMin= 2.52D-03 ErrMax= 2.52D-03 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-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=1.08D-03 MaxDP=6.69D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.222294369070681 Delta-E= -0.001032981305 Rises=F Damp=F DIIS: error= 8.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.222294369070681 IErMin= 2 ErrMin= 8.94D-04 ErrMax= 8.94D-04 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.94D-03 Coeff-Com: -0.475D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.471D+00 0.147D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.40D-04 MaxDP=4.66D-03 DE=-1.03D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.222058820289988 Delta-E= -0.000235548781 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.222058820289988 IErMin= 3 ErrMin= 1.94D-04 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 4.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.249D+00-0.908D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.249D+00-0.906D+00 0.166D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.12D-04 MaxDP=1.61D-03 DE=-2.36D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.222032477157214 Delta-E= -0.000026343133 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.222032477157214 IErMin= 4 ErrMin= 7.05D-05 ErrMax= 7.05D-05 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-01 0.372D+00-0.845D+00 0.157D+01 Coeff: -0.969D-01 0.372D+00-0.845D+00 0.157D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=7.81D-04 DE=-2.63D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.222026967547222 Delta-E= -0.000005509610 Rises=F Damp=F DIIS: error= 6.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.222026967547222 IErMin= 5 ErrMin= 6.49D-05 ErrMax= 6.49D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-01-0.124D+00 0.354D+00-0.121D+01 0.195D+01 Coeff: 0.300D-01-0.124D+00 0.354D+00-0.121D+01 0.195D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=9.52D-04 DE=-5.51D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.222022795810375 Delta-E= -0.000004171737 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.222022795810375 IErMin= 6 ErrMin= 5.15D-05 ErrMax= 5.15D-05 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02 0.485D-02-0.117D+00 0.111D+01-0.344D+01 0.344D+01 Coeff: 0.151D-02 0.485D-02-0.117D+00 0.111D+01-0.344D+01 0.344D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=1.76D-03 DE=-4.17D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.222018117478271 Delta-E= -0.000004678332 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.222018117478271 IErMin= 7 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 8.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.105D-01-0.698D-02-0.221D+00 0.102D+01-0.161D+01 Coeff-Com: 0.181D+01 Coeff: -0.302D-02 0.105D-01-0.698D-02-0.221D+00 0.102D+01-0.161D+01 Coeff: 0.181D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=8.80D-04 DE=-4.68D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.222017093236858 Delta-E= -0.000001024241 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.222017093236858 IErMin= 8 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-02 0.281D-01-0.652D-01 0.162D+00-0.262D+00 0.281D+00 Coeff-Com: -0.701D+00 0.157D+01 Coeff: -0.747D-02 0.281D-01-0.652D-01 0.162D+00-0.262D+00 0.281D+00 Coeff: -0.701D+00 0.157D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.60D-05 MaxDP=3.36D-04 DE=-1.02D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.222016940035047 Delta-E= -0.000000153202 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.222016940035047 IErMin= 9 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 8.18D-10 BMatP= 5.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.556D-02 0.158D-01-0.653D-01 0.157D+00-0.165D+00 Coeff-Com: 0.185D+00-0.622D+00 0.150D+01 Coeff: 0.149D-02-0.556D-02 0.158D-01-0.653D-01 0.157D+00-0.165D+00 Coeff: 0.185D+00-0.622D+00 0.150D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=1.02D-04 DE=-1.53D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.222016924641551 Delta-E= -0.000000015393 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.222016924641551 IErMin=10 ErrMin= 7.81D-07 ErrMax= 7.81D-07 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 8.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.478D-02-0.121D-01 0.377D-01-0.810D-01 0.868D-01 Coeff-Com: -0.854D-01 0.202D+00-0.634D+00 0.148D+01 Coeff: -0.125D-02 0.478D-02-0.121D-01 0.377D-01-0.810D-01 0.868D-01 Coeff: -0.854D-01 0.202D+00-0.634D+00 0.148D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=1.68D-05 DE=-1.54D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.222016923770497 Delta-E= -0.000000000871 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.222016923770497 IErMin=11 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 7.30D-12 BMatP= 7.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-04-0.210D-03 0.133D-02-0.942D-02 0.284D-01-0.344D-01 Coeff-Com: 0.322D-01-0.659D-01 0.208D+00-0.690D+00 0.153D+01 Coeff: 0.394D-04-0.210D-03 0.133D-02-0.942D-02 0.284D-01-0.344D-01 Coeff: 0.322D-01-0.659D-01 0.208D+00-0.690D+00 0.153D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.22D-07 MaxDP=3.87D-06 DE=-8.71D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.222016923696529 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 9.90D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.222016923696529 IErMin=12 ErrMin= 9.90D-08 ErrMax= 9.90D-08 EMaxC= 1.00D-01 BMatC= 6.01D-13 BMatP= 7.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.439D-03-0.140D-02 0.609D-02-0.157D-01 0.178D-01 Coeff-Com: -0.163D-01 0.331D-01-0.101D+00 0.337D+00-0.930D+00 0.167D+01 Coeff: -0.108D-03 0.439D-03-0.140D-02 0.609D-02-0.157D-01 0.178D-01 Coeff: -0.163D-01 0.331D-01-0.101D+00 0.337D+00-0.930D+00 0.167D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=1.37D-06 DE=-7.40D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.222016923690219 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.222016923690219 IErMin=13 ErrMin= 3.06D-08 ErrMax= 3.06D-08 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 6.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-04-0.205D-03 0.716D-03-0.345D-02 0.920D-02-0.105D-01 Coeff-Com: 0.953D-02-0.194D-01 0.600D-01-0.200D+00 0.563D+00-0.117D+01 Coeff-Com: 0.176D+01 Coeff: 0.492D-04-0.205D-03 0.716D-03-0.345D-02 0.920D-02-0.105D-01 Coeff: 0.953D-02-0.194D-01 0.600D-01-0.200D+00 0.563D+00-0.117D+01 Coeff: 0.176D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=4.05D-07 DE=-6.31D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.222016923689608 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.70D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.222016923689608 IErMin=14 ErrMin= 8.70D-09 ErrMax= 8.70D-09 EMaxC= 1.00D-01 BMatC= 4.10D-15 BMatP= 4.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04 0.939D-04-0.314D-03 0.142D-02-0.371D-02 0.422D-02 Coeff-Com: -0.380D-02 0.781D-02-0.245D-01 0.824D-01-0.236D+00 0.514D+00 Coeff-Com: -0.101D+01 0.167D+01 Coeff: -0.230D-04 0.939D-04-0.314D-03 0.142D-02-0.371D-02 0.422D-02 Coeff: -0.380D-02 0.781D-02-0.245D-01 0.824D-01-0.236D+00 0.514D+00 Coeff: -0.101D+01 0.167D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=1.51D-07 DE=-6.11D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.222016923689594 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.23D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.222016923689594 IErMin=15 ErrMin= 2.23D-09 ErrMax= 2.23D-09 EMaxC= 1.00D-01 BMatC= 4.13D-16 BMatP= 4.10D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.456D-04 0.156D-03-0.726D-03 0.192D-02-0.220D-02 Coeff-Com: 0.198D-02-0.410D-02 0.129D-01-0.434D-01 0.124D+00-0.269D+00 Coeff-Com: 0.546D+00-0.111D+01 0.175D+01 Coeff: 0.111D-04-0.456D-04 0.156D-03-0.726D-03 0.192D-02-0.220D-02 Coeff: 0.198D-02-0.410D-02 0.129D-01-0.434D-01 0.124D+00-0.269D+00 Coeff: 0.546D+00-0.111D+01 0.175D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=4.95D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.61D-09 MaxDP=4.95D-08 DE=-1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.222016923690 A.U. after 16 cycles Convg = 0.5606D-08 -V/T = 1.0045 KE=-4.940787546734D+01 PE=-1.693246653752D+02 EE= 9.916417292880D+01 Leave Link 502 at Fri May 8 12:59:15 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 Fri May 8 12:59:15 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.222016923690 ONIOM: gridpoint 2 method: high system: model energy: -230.563601048715 ONIOM: gridpoint 3 method: low system: real energy: 0.714976093532 ONIOM: extrapolated energy = -230.070641878872 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=0.1241) and UGrDif(L=0.2388) is 111.51 degs Angle of Force (L=0.1930) and UGrDif(L=0.2388) is 24.30 degs Angle of Force (L=0.1930) and DerCp (L=0.1241) is 90.01 degs Conical Intersection: SCoef= 0.02233717 EDif= -0.00266661 (' Scaled Projected Gradient of iVec State. ') -0.0178323829 -0.0038065089 0.0038703629 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0046684319 -0.0049119281 0.0013781394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0087793669 0.0014589744 -0.0014569350 0.0170216684 0.0008748591 -0.0000712249 0.0051340478 -0.0025288989 -0.0051715209 -0.0156396864 -0.0026675183 -0.0032513975 -0.0014877550 0.0015905370 -0.0004461570 -0.0024747158 0.0048025254 0.0037019104 -0.0008620339 0.0022584697 0.0002515460 0.0174643016 0.0076841271 0.0008834960 0.0026282253 -0.0018810555 0.0022428159 0.0001592659 -0.0028735830 -0.0019310353 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 12:59:15 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 0.017832383 0.003806509 -0.003870363 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 -0.004668432 0.004911928 -0.001378139 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.008779367 -0.001458974 0.001456935 26 6 -0.017021668 -0.000874859 0.000071225 27 6 -0.005134048 0.002528899 0.005171521 28 6 0.015639686 0.002667518 0.003251397 29 1 0.001487755 -0.001590537 0.000446157 30 6 0.002474716 -0.004802525 -0.003701910 31 1 0.000862034 -0.002258470 -0.000251546 32 6 -0.017464302 -0.007684127 -0.000883496 33 1 -0.002628225 0.001881056 -0.002242816 34 1 -0.000159266 0.002873583 0.001931035 ------------------------------------------------------------------- Cartesian Forces: Max 0.017832383 RMS 0.003879260 Leave Link 716 at Fri May 8 12:59:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015553561 RMS 0.001480396 Search for a local minimum. Step number 3 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00490 0.00527 0.00722 0.00821 0.00982 Eigenvalues --- 0.01164 0.01207 0.01473 0.01507 0.01614 Eigenvalues --- 0.01875 0.01926 0.02185 0.02545 0.02717 Eigenvalues --- 0.03358 0.03403 0.03821 0.03991 0.04015 Eigenvalues --- 0.04141 0.04163 0.04578 0.04926 0.04981 Eigenvalues --- 0.05206 0.05549 0.05748 0.06204 0.06341 Eigenvalues --- 0.06450 0.06523 0.06554 0.07078 0.07223 Eigenvalues --- 0.07293 0.07672 0.07933 0.08211 0.08306 Eigenvalues --- 0.08614 0.09548 0.09736 0.10027 0.10497 Eigenvalues --- 0.11409 0.11600 0.12370 0.12561 0.14057 Eigenvalues --- 0.15254 0.15560 0.15700 0.15893 0.15975 Eigenvalues --- 0.16104 0.17126 0.17950 0.19661 0.20801 Eigenvalues --- 0.21557 0.22605 0.23124 0.25046 0.26229 Eigenvalues --- 0.27864 0.28151 0.28896 0.30183 0.30765 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31440 0.31461 0.31546 Eigenvalues --- 0.32340 0.32890 0.33401 0.34283 0.36432 Eigenvalues --- 0.36626 0.36724 0.36824 0.36952 0.43911 Eigenvalues --- 0.474351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 64.88 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.01799554 RMS(Int)= 0.00037086 Iteration 2 RMS(Cart)= 0.00034193 RMS(Int)= 0.00016580 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12143 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.93173 -0.00082 0.00000 -0.00373 -0.00365 2.92808 R4 2.91076 -0.01555 0.00000 -0.05289 -0.05287 2.85789 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.81068 -0.00274 0.00000 -0.00686 -0.00682 2.80386 R8 2.12088 0.00000 0.00000 0.00001 0.00001 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.86814 -0.00148 0.00000 -0.00320 -0.00328 2.86486 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.12619 0.00013 0.00000 0.00156 0.00159 2.12779 R13 2.85491 -0.00203 0.00000 -0.00816 -0.00826 2.84665 R14 3.36153 0.00073 0.00000 0.00520 0.00507 3.36660 R15 2.65057 0.00013 0.00000 -0.00123 -0.00125 2.64931 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.12671 0.00101 0.00000 0.00369 0.00373 2.13044 R18 2.86146 -0.00145 0.00000 -0.00637 -0.00650 2.85496 R19 2.15237 0.00065 0.00000 0.00277 0.00276 2.15513 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.79384 -0.00169 0.00000 -0.00756 -0.00764 2.78620 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.80205 -0.00084 0.00000 -0.00274 -0.00275 2.79930 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12214 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.82728 -0.00296 0.00000 -0.00561 -0.00549 2.82179 R29 2.62096 0.00505 0.00000 0.00836 0.00822 2.62918 R30 2.62916 0.00192 0.00000 0.00286 0.00268 2.63185 R31 2.81521 -0.01083 0.00000 -0.02391 -0.02375 2.79147 R32 2.02877 0.00025 0.00000 0.00065 0.00065 2.02941 R33 2.78377 -0.00285 0.00000 -0.00477 -0.00470 2.77907 R34 2.02968 -0.00001 0.00000 -0.00003 -0.00003 2.02965 R35 2.76529 -0.00416 0.00000 -0.00940 -0.00916 2.75613 R36 2.03321 0.00061 0.00000 0.00138 0.00138 2.03459 R37 2.74653 0.00028 0.00000 0.00098 0.00110 2.74763 R38 2.03541 0.00020 0.00000 0.00027 0.00027 2.03568 A1 1.78283 0.00069 0.00000 -0.00278 -0.00280 1.78003 A2 1.91814 -0.00103 0.00000 -0.00175 -0.00178 1.91636 A3 2.09484 -0.00034 0.00000 -0.00232 -0.00233 2.09251 A4 1.97338 -0.00138 0.00000 -0.00314 -0.00314 1.97024 A5 2.13163 -0.00105 0.00000 -0.00352 -0.00358 2.12805 A6 1.55425 0.00296 0.00000 0.01519 0.01523 1.56948 A7 1.80488 0.00018 0.00000 0.00081 0.00078 1.80566 A8 1.95963 0.00098 0.00000 0.00212 0.00213 1.96175 A9 1.96175 -0.00189 0.00000 -0.00656 -0.00652 1.95523 A10 1.87710 -0.00027 0.00000 0.00107 0.00107 1.87818 A11 1.86246 0.00067 0.00000 0.00134 0.00136 1.86381 A12 1.98391 0.00038 0.00000 0.00152 0.00148 1.98539 A13 1.88520 0.00028 0.00000 0.00019 0.00020 1.88540 A14 1.95436 0.00078 0.00000 0.00252 0.00255 1.95692 A15 1.85598 -0.00177 0.00000 -0.00670 -0.00678 1.84921 A16 1.90227 -0.00031 0.00000 0.00093 0.00092 1.90318 A17 1.87736 0.00013 0.00000 0.00031 0.00030 1.87765 A18 1.98467 0.00084 0.00000 0.00248 0.00254 1.98721 A19 1.79825 0.00003 0.00000 -0.00256 -0.00257 1.79567 A20 1.96395 0.00070 0.00000 0.00591 0.00593 1.96988 A21 2.07496 -0.00120 0.00000 -0.00862 -0.00869 2.06627 A22 1.42392 0.00039 0.00000 0.00794 0.00794 1.43186 A23 1.85765 -0.00006 0.00000 0.00069 0.00068 1.85833 A24 1.84069 0.00048 0.00000 0.00037 0.00042 1.84112 A25 2.73836 -0.00026 0.00000 -0.00050 -0.00049 2.73787 A26 1.90815 0.00013 0.00000 0.00415 0.00416 1.91231 A27 1.59513 -0.00023 0.00000 -0.00088 -0.00093 1.59420 A28 1.75672 0.00032 0.00000 -0.00149 -0.00151 1.75521 A29 1.91853 0.00004 0.00000 0.00159 0.00157 1.92010 A30 2.20792 -0.00158 0.00000 -0.00936 -0.00941 2.19851 A31 1.80899 -0.00018 0.00000 -0.00059 -0.00060 1.80840 A32 1.73519 0.00017 0.00000 -0.00274 -0.00276 1.73244 A33 1.96424 0.00131 0.00000 0.01110 0.01116 1.97540 A34 2.66293 0.00003 0.00000 0.00184 0.00183 2.66476 A35 1.86941 -0.00025 0.00000 0.00045 0.00041 1.86982 A36 1.87638 0.00016 0.00000 0.00202 0.00206 1.87844 A37 2.12913 0.00016 0.00000 -0.00495 -0.00494 2.12419 A38 1.85669 0.00002 0.00000 0.00074 0.00073 1.85742 A39 1.88206 0.00004 0.00000 0.00057 0.00056 1.88262 A40 1.83415 -0.00014 0.00000 0.00182 0.00182 1.83597 A41 1.97871 -0.00004 0.00000 -0.00006 -0.00008 1.97863 A42 1.94789 0.00074 0.00000 0.00315 0.00324 1.95113 A43 1.71584 -0.00126 0.00000 -0.00783 -0.00796 1.70788 A44 1.92563 -0.00023 0.00000 0.00114 0.00111 1.92675 A45 1.99585 0.00067 0.00000 0.00171 0.00179 1.99764 A46 1.89031 0.00008 0.00000 0.00129 0.00129 1.89160 A47 1.92374 -0.00043 0.00000 -0.00109 -0.00115 1.92259 A48 2.02181 -0.00060 0.00000 -0.00554 -0.00552 2.01628 A49 1.67419 0.00179 0.00000 0.01772 0.01773 1.69193 A50 1.83828 0.00030 0.00000 -0.00283 -0.00285 1.83543 A51 2.00977 -0.00005 0.00000 -0.00119 -0.00118 2.00859 A52 1.99982 -0.00100 0.00000 -0.00615 -0.00621 1.99361 A53 2.16096 0.00046 0.00000 0.00117 0.00137 2.16233 A54 2.13175 0.00157 0.00000 0.00787 0.00785 2.13960 A55 1.97864 -0.00196 0.00000 -0.00858 -0.00874 1.96990 A56 2.02774 0.00049 0.00000 -0.00100 -0.00084 2.02689 A57 2.17146 -0.00164 0.00000 -0.00768 -0.00777 2.16369 A58 2.08260 0.00118 0.00000 0.00810 0.00798 2.09058 A59 1.36617 -0.00117 0.00000 -0.00416 -0.00428 1.36189 A60 1.33384 0.00040 0.00000 0.00445 0.00451 1.33834 A61 2.03046 0.00061 0.00000 0.00848 0.00848 2.03894 A62 2.03435 -0.00113 0.00000 -0.00601 -0.00596 2.02839 A63 2.16238 -0.00008 0.00000 -0.00198 -0.00200 2.16038 A64 2.08585 0.00120 0.00000 0.00758 0.00748 2.09333 A65 2.12938 0.00252 0.00000 0.00925 0.00877 2.13815 A66 2.05411 0.00020 0.00000 0.00541 0.00403 2.05814 A67 2.09624 -0.00259 0.00000 -0.00797 -0.00935 2.08689 A68 2.14328 0.00001 0.00000 -0.00178 -0.00208 2.14120 A69 2.05756 0.00031 0.00000 0.00344 0.00264 2.06019 A70 2.08025 -0.00026 0.00000 0.00235 0.00154 2.08179 A71 2.07211 0.00007 0.00000 -0.00248 -0.00259 2.06953 A72 1.89640 0.00033 0.00000 0.00627 0.00617 1.90258 A73 2.01134 0.00093 0.00000 0.01417 0.01404 2.02538 A74 2.04588 -0.00050 0.00000 -0.00300 -0.00299 2.04289 A75 1.58553 -0.00050 0.00000 0.00570 0.00579 1.59132 A76 2.08898 0.00023 0.00000 0.00445 0.00454 2.09352 A77 1.04003 -0.00018 0.00000 0.00819 0.00821 1.04825 A78 2.28413 0.00030 0.00000 -0.00335 -0.00326 2.28087 A79 1.47959 0.00009 0.00000 -0.01674 -0.01666 1.46293 D1 -2.51579 0.00014 0.00000 -0.00599 -0.00598 -2.52177 D2 -0.49751 0.00038 0.00000 -0.00329 -0.00329 -0.50080 D3 1.76534 0.00011 0.00000 -0.00505 -0.00506 1.76028 D4 -0.53628 -0.00045 0.00000 -0.01232 -0.01233 -0.54861 D5 1.48199 -0.00022 0.00000 -0.00962 -0.00963 1.47236 D6 -2.53834 -0.00048 0.00000 -0.01138 -0.01141 -2.54975 D7 1.64242 -0.00051 0.00000 -0.00943 -0.00946 1.63296 D8 -2.62249 -0.00028 0.00000 -0.00673 -0.00677 -2.62926 D9 -0.35964 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D46 1.38647 -0.00015 0.00000 0.01056 0.01055 1.39702 D47 -2.99644 -0.00018 0.00000 0.00975 0.00972 -2.98672 D48 -0.53803 0.00009 0.00000 0.01992 0.01986 -0.51817 D49 -2.90550 0.00009 0.00000 0.01345 0.01347 -2.89203 D50 -1.00522 0.00005 0.00000 0.01264 0.01264 -0.99259 D51 1.45318 0.00033 0.00000 0.02282 0.02278 1.47596 D52 -2.03401 -0.00027 0.00000 0.00926 0.00927 -2.02474 D53 -0.13373 -0.00031 0.00000 0.00844 0.00843 -0.12530 D54 2.32467 -0.00003 0.00000 0.01862 0.01858 2.34325 D55 0.74661 0.00038 0.00000 -0.01146 -0.01146 0.73515 D56 2.83455 0.00120 0.00000 0.00818 0.00807 2.84262 D57 -1.97444 0.00101 0.00000 -0.00804 -0.00801 -1.98246 D58 -1.06050 -0.00053 0.00000 -0.02349 -0.02348 -1.08398 D59 1.02743 0.00029 0.00000 -0.00385 -0.00395 1.02349 D60 2.50162 0.00010 0.00000 -0.02006 -0.02003 2.48159 D61 2.82363 -0.00082 0.00000 -0.02048 -0.02052 2.80311 D62 -1.37162 0.00000 0.00000 -0.00084 -0.00099 -1.37261 D63 0.10258 -0.00019 0.00000 -0.01705 -0.01708 0.08550 D64 2.16371 -0.00041 0.00000 -0.00528 -0.00528 2.15842 D65 -2.25410 -0.00011 0.00000 -0.00664 -0.00668 -2.26077 D66 -0.39624 0.00049 0.00000 -0.00591 -0.00594 -0.40218 D67 -0.81589 -0.00008 0.00000 -0.00468 -0.00465 -0.82054 D68 1.17354 -0.00010 0.00000 -0.00265 -0.00262 1.17092 D69 -2.99330 -0.00003 0.00000 -0.00195 -0.00188 -2.99518 D70 -2.75055 0.00006 0.00000 0.00394 0.00391 -2.74664 D71 -0.76112 0.00004 0.00000 0.00597 0.00594 -0.75518 D72 1.35522 0.00012 0.00000 0.00668 0.00668 1.36190 D73 1.62784 -0.00024 0.00000 0.00242 0.00239 1.63023 D74 -2.66591 -0.00026 0.00000 0.00445 0.00443 -2.66149 D75 -0.54957 -0.00019 0.00000 0.00516 0.00516 -0.54441 D76 -0.17361 -0.00015 0.00000 -0.00228 -0.00223 -0.17585 D77 -2.29115 0.00077 0.00000 0.00437 0.00434 -2.28681 D78 1.95908 -0.00073 0.00000 -0.00581 -0.00587 1.95320 D79 -2.81073 -0.00040 0.00000 -0.00663 -0.00670 -2.81744 D80 -0.62336 -0.00013 0.00000 -0.00259 -0.00263 -0.62599 D81 1.35817 -0.00041 0.00000 -0.00397 -0.00407 1.35410 D82 1.30081 -0.00021 0.00000 -0.00380 -0.00382 1.29699 D83 -2.79500 0.00006 0.00000 0.00024 0.00026 -2.79475 D84 -0.81347 -0.00023 0.00000 -0.00114 -0.00118 -0.81465 D85 -0.67450 -0.00019 0.00000 -0.00573 -0.00574 -0.68024 D86 1.51288 0.00008 0.00000 -0.00168 -0.00167 1.51121 D87 -2.78878 -0.00020 0.00000 -0.00306 -0.00311 -2.79189 D88 1.52214 -0.00024 0.00000 -0.00600 -0.00605 1.51609 D89 -2.67659 -0.00059 0.00000 -0.01440 -0.01446 -2.69105 D90 -0.56486 -0.00090 0.00000 -0.01286 -0.01300 -0.57786 D91 -0.57941 0.00029 0.00000 -0.00190 -0.00188 -0.58129 D92 1.50504 -0.00006 0.00000 -0.01030 -0.01028 1.49476 D93 -2.66642 -0.00038 0.00000 -0.00876 -0.00883 -2.67524 D94 -2.73432 0.00005 0.00000 -0.00555 -0.00556 -2.73989 D95 -0.64987 -0.00029 0.00000 -0.01396 -0.01397 -0.66384 D96 1.46186 -0.00061 0.00000 -0.01241 -0.01251 1.44935 D97 1.81096 0.00006 0.00000 0.01660 0.01655 1.82751 D98 -1.50636 0.00040 0.00000 0.01928 0.01933 -1.48703 D99 -0.20725 -0.00044 0.00000 0.00816 0.00809 -0.19916 D100 2.75861 -0.00011 0.00000 0.01084 0.01086 2.76948 D101 -2.34359 0.00003 0.00000 0.01829 0.01822 -2.32537 D102 0.62228 0.00037 0.00000 0.02097 0.02099 0.64327 D103 3.03811 0.00206 0.00000 0.02784 0.02776 3.06587 D104 -0.04629 0.00135 0.00000 0.03946 0.03930 -0.00700 D105 0.05848 0.00145 0.00000 0.02396 0.02382 0.08230 D106 -3.02592 0.00074 0.00000 0.03558 0.03535 -2.99057 D107 2.04293 -0.00097 0.00000 -0.02153 -0.02153 2.02140 D108 -3.05038 -0.00075 0.00000 -0.01625 -0.01627 -3.06665 D109 0.05359 -0.00095 0.00000 -0.02895 -0.02888 0.02472 D110 -1.25756 -0.00049 0.00000 -0.01839 -0.01830 -1.27586 D111 -0.06769 -0.00026 0.00000 -0.01311 -0.01304 -0.08073 D112 3.03629 -0.00046 0.00000 -0.02581 -0.02564 3.01065 D113 0.72582 -0.00022 0.00000 -0.00529 -0.00525 0.72057 D114 -2.32658 -0.00176 0.00000 -0.09109 -0.09149 -2.41807 D115 -2.46989 0.00035 0.00000 -0.01682 -0.01680 -2.48669 D116 0.76090 -0.00119 0.00000 -0.10262 -0.10304 0.65786 D117 0.49212 -0.00048 0.00000 -0.01330 -0.01333 0.47879 D118 -2.71976 0.00067 0.00000 0.05369 0.05369 -2.66607 D119 -0.71637 0.00018 0.00000 -0.01378 -0.01363 -0.73000 D120 2.35493 0.00132 0.00000 0.05322 0.05339 2.40832 D121 2.46110 0.00039 0.00000 -0.00146 -0.00134 2.45976 D122 -0.75078 0.00154 0.00000 0.06554 0.06568 -0.68511 D123 3.05628 -0.00075 0.00000 -0.00456 -0.00444 3.05184 D124 0.91705 -0.00085 0.00000 -0.00946 -0.00944 0.90760 D125 1.35173 -0.00059 0.00000 -0.00800 -0.00802 1.34371 D126 -1.17282 -0.00113 0.00000 -0.01397 -0.01402 -1.18684 D127 -0.17662 0.00098 0.00000 0.08396 0.08385 -0.09276 D128 -2.31585 0.00088 0.00000 0.07905 0.07885 -2.23700 D129 -1.88116 0.00114 0.00000 0.08051 0.08027 -1.80089 D130 1.87747 0.00060 0.00000 0.07454 0.07428 1.95175 D131 -3.08880 0.00103 0.00000 0.02646 0.02653 -3.06227 D132 -0.36156 0.00055 0.00000 0.02317 0.02319 -0.33837 D133 0.45340 0.00053 0.00000 0.02538 0.02545 0.47885 D134 1.17411 0.00000 0.00000 0.01966 0.01974 1.19385 D135 0.12396 -0.00015 0.00000 -0.04141 -0.04133 0.08263 D136 2.85119 -0.00064 0.00000 -0.04470 -0.04466 2.80653 D137 -2.61703 -0.00066 0.00000 -0.04249 -0.04241 -2.65943 D138 -1.89632 -0.00119 0.00000 -0.04821 -0.04812 -1.94444 Item Value Threshold Converged? Maximum Force 0.015554 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.102243 0.001800 NO RMS Displacement 0.018009 0.001200 NO Predicted change in Energy=-2.416265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 12:59:16 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 -2.882887 0.390608 0.834904 2 1 0 -3.164252 0.408943 1.921946 3 1 0 -3.611604 -0.354641 0.417961 4 6 0 -3.052051 1.804936 0.225049 5 1 0 -3.408676 1.598361 -0.818452 6 1 0 -3.847982 2.401936 0.743910 7 6 0 -1.755913 2.516526 0.101997 8 1 0 -1.300637 2.588355 1.125315 9 1 0 -1.879393 3.550223 -0.317260 10 6 0 -0.865153 1.618299 -0.733496 11 1 0 -0.812374 2.160306 -1.713592 12 1 0 -1.331789 0.616168 -0.947525 13 6 0 0.565395 1.426899 -0.302119 14 1 0 0.789239 2.439811 0.122826 15 1 0 0.609908 0.746676 0.595823 16 6 0 1.756628 1.279449 -1.219550 17 1 0 1.475631 0.531829 -2.009060 18 1 0 1.902191 2.258929 -1.747565 19 6 0 3.089889 0.915461 -0.705969 20 1 0 3.922837 1.160207 -1.417070 21 1 0 3.287595 1.371643 0.299475 22 6 0 2.846979 -0.534137 -0.521595 23 1 0 3.059091 -1.086329 -1.475701 24 1 0 3.482854 -1.036274 0.255975 25 6 0 1.402416 -0.430211 -0.158048 26 6 0 0.360108 -0.758345 -1.019231 27 6 0 0.972214 -0.185581 1.143770 28 6 0 -1.001209 -0.685821 -0.450354 29 1 0 0.500182 -1.109782 -2.024306 30 6 0 -0.481884 -0.207712 1.362473 31 1 0 1.636801 -0.032479 1.973504 32 6 0 -1.424776 0.394159 0.433613 33 1 0 -1.696055 -1.468095 -0.704193 34 1 0 -0.853353 -0.694799 2.248587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123015 0.000000 3 H 1.122615 1.745037 0.000000 4 C 1.549472 2.200192 2.239216 0.000000 5 H 2.113932 2.997372 2.320370 1.121940 0.000000 6 H 2.232740 2.413975 2.785827 1.122110 1.810994 7 C 2.515303 3.120503 3.433223 1.483736 2.102826 8 H 2.723591 2.976158 3.808168 2.119357 3.033504 9 H 3.509651 4.066023 4.334636 2.171463 2.529756 10 C 2.835199 3.714804 3.572301 2.395029 2.545019 11 H 3.730106 4.670733 4.324831 2.983416 2.803184 12 H 2.373571 3.410972 2.829237 2.397374 2.301048 13 C 3.775893 4.460154 4.597795 3.675151 4.011139 14 H 4.265067 4.794929 5.221444 3.894742 4.383666 15 H 3.519029 4.014592 4.366428 3.829795 4.344486 16 C 5.151303 5.902698 5.845478 5.048405 5.190660 17 H 5.206222 6.082469 5.705805 5.206913 5.139211 18 H 5.749499 6.523542 6.474734 5.351806 5.431842 19 C 6.190624 6.802705 6.912770 6.275459 6.535316 20 H 7.209823 7.870214 7.901260 7.194532 7.368948 21 H 6.270883 6.722019 7.112879 6.354872 6.792732 22 C 5.960420 6.557072 6.529033 6.389624 6.615806 23 H 6.544260 7.246368 6.972768 6.971228 7.033601 24 H 6.549337 7.003437 7.128969 7.125897 7.455795 25 C 4.474765 5.087732 5.047563 4.998492 5.262874 26 C 3.908315 4.736475 4.242993 4.445387 4.449506 27 C 3.910141 4.250808 4.644003 4.582675 5.121031 28 C 2.520179 3.391913 2.770887 3.296361 3.338994 29 H 4.676688 5.595311 4.841662 5.116008 4.905843 30 C 2.530046 2.808624 3.272436 3.456912 4.072400 31 H 4.680064 4.821579 5.483544 5.330902 5.992620 32 C 1.512328 2.289352 2.311528 2.163750 2.636973 33 H 2.689269 3.546192 2.483613 3.662642 3.514154 34 H 2.701041 2.581705 3.327889 3.895851 4.603802 6 7 8 9 10 6 H 0.000000 7 C 2.191332 0.000000 8 H 2.582478 1.122326 0.000000 9 H 2.513958 1.122298 1.827887 0.000000 10 C 3.419661 1.516019 2.141456 2.221320 0.000000 11 H 3.913134 2.076902 2.912220 2.240567 1.121225 12 H 3.518686 2.211953 2.861321 3.050538 1.125977 13 C 4.639264 2.595972 2.620806 3.238167 1.506383 14 H 4.678781 2.546393 2.322634 2.923745 2.035972 15 H 4.757583 2.995553 2.705979 3.858784 2.168553 16 C 6.043741 3.951556 4.069213 4.380775 2.687900 17 H 6.278296 4.340329 4.664897 4.819655 2.878672 18 H 6.268364 4.107184 4.315097 4.244242 3.016113 19 C 7.241948 5.167013 5.042707 5.637981 4.017101 20 H 8.160720 6.032857 5.982308 6.370842 4.858186 21 H 7.223260 5.175590 4.818119 5.641306 4.286396 22 C 7.419200 5.557160 5.446557 6.249987 4.296255 23 H 8.049989 6.217231 6.267041 6.872279 4.823440 24 H 8.111752 6.331728 6.064278 7.079424 5.189507 25 C 6.033347 4.327346 4.250325 5.161345 3.109567 26 C 5.550141 4.057028 4.307847 4.906311 2.689116 27 C 5.485383 3.978611 3.586211 4.921636 3.186539 28 C 4.366306 3.336120 3.645904 4.328162 2.325435 29 H 6.237124 4.770874 5.180664 5.503820 3.312515 30 C 4.303893 3.260892 2.923112 4.347023 2.806118 31 H 6.125449 4.637938 4.027001 5.517877 4.038897 32 C 3.162180 2.173490 2.303987 3.275855 1.781527 33 H 4.658855 4.065800 4.467465 5.036551 3.196418 34 H 4.563072 3.966745 3.498700 5.065229 3.774040 11 12 13 14 15 11 H 0.000000 12 H 1.800281 0.000000 13 C 2.104374 2.161745 0.000000 14 H 2.452697 2.995009 1.121016 0.000000 15 H 3.058535 2.483776 1.127379 1.767085 0.000000 16 C 2.760391 3.170529 1.510780 2.020955 2.212328 17 H 2.823863 3.002594 2.131508 2.942188 2.753371 18 H 2.716569 3.714478 2.137431 2.183975 3.073820 19 C 4.218128 4.438374 2.607246 2.881586 2.805969 20 H 4.848747 5.303540 3.547768 3.718616 3.898493 21 H 4.635103 4.844013 2.788430 2.722861 2.765577 22 C 4.698058 4.355080 3.016530 3.673410 2.809553 23 H 5.058208 4.738912 3.729896 4.487893 3.694539 24 H 5.704937 5.230656 3.858789 4.399598 3.398268 25 C 3.746438 3.032171 2.042111 2.948204 1.606691 26 C 3.221083 2.181041 2.309044 3.422959 2.221686 27 C 4.105175 3.213214 2.203675 2.822851 1.140445 28 C 3.119594 1.432354 2.634351 3.647439 2.396295 29 H 3.537347 2.737605 3.066746 4.158526 3.213028 30 C 3.896012 2.595613 2.557267 3.187766 1.640311 31 H 4.939782 4.214936 2.907947 3.202434 1.886689 32 C 2.846893 1.401955 2.359795 3.030370 2.071357 33 H 3.868472 2.129802 3.695512 4.704506 3.451480 34 H 4.883868 3.487502 3.608400 4.128286 2.636401 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.798112 0.000000 19 C 1.474394 2.109751 2.073754 0.000000 20 H 2.178461 2.595020 2.323666 1.122215 0.000000 21 H 2.158656 3.052513 2.626212 1.121654 1.842488 22 C 2.228250 2.286795 3.193250 1.481328 2.197760 23 H 2.712734 2.325995 3.550081 2.144901 2.407576 24 H 3.243394 3.408559 4.167857 2.211115 2.795925 25 C 2.043329 2.087373 3.163513 2.226795 3.235288 26 C 2.478508 1.971979 3.465896 3.217370 4.065976 27 C 2.889100 3.272375 3.898756 3.019665 4.132217 28 C 3.472695 3.169695 4.334055 4.400742 5.346830 29 H 2.816862 1.909613 3.659294 3.542062 4.151645 30 C 3.726853 3.968126 4.630385 4.277562 5.385038 31 H 3.454144 4.025572 4.378051 3.192120 4.259631 32 C 3.692969 3.794465 4.393588 4.685361 5.710413 33 H 4.442478 3.970134 5.284573 5.346645 6.244047 34 H 4.768399 5.005630 5.682144 5.183773 6.300006 21 22 23 24 25 21 H 0.000000 22 C 2.121390 0.000000 23 H 3.040574 1.122598 0.000000 24 H 2.416213 1.122984 1.783475 0.000000 25 C 2.647623 1.493227 2.216138 2.206116 0.000000 26 C 3.853053 2.546064 2.756891 3.384515 1.391300 27 C 2.915265 2.531733 3.468145 2.795563 1.392713 28 C 4.815521 3.851835 4.206872 4.552860 2.434788 29 H 4.396260 2.845516 2.617161 3.755185 2.181458 30 C 4.222950 3.838958 4.622305 4.198810 2.431477 31 H 2.738440 2.818104 3.876922 2.713931 2.180973 32 C 4.814552 4.474600 5.093367 5.114932 3.003775 33 H 5.823078 4.641635 4.832431 5.284836 3.313005 34 H 5.021621 4.625167 5.415794 4.784328 3.309138 26 27 28 29 30 26 C 0.000000 27 C 2.319764 0.000000 28 C 1.477181 2.585705 0.000000 29 H 1.073920 3.333716 2.216132 0.000000 30 C 2.585471 1.470620 1.945412 3.639843 0.000000 31 H 3.333660 1.074046 3.641571 4.293596 2.211989 32 C 2.573874 2.566317 1.458480 3.465352 1.453986 33 H 2.197908 3.489910 1.076661 2.587382 2.708114 34 H 3.486425 2.193768 2.703003 4.501320 1.077237 31 32 33 34 31 H 0.000000 32 C 3.453482 0.000000 33 H 4.509876 2.199133 0.000000 34 H 2.591371 2.192370 3.166550 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6789561 0.5966081 0.5242293 Leave Link 202 at Fri May 8 12:59:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 12:59:18 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= 466.638946894 ECS= 6.204681868 EG= 0.759623905 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 473.603252666 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 549.6112819091 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 12:59:18 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 12:59:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:59:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 12:59:19 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.701571060926540 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.701571060926540 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 4.53D-04 BMatP= 4.53D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.51D-04 MaxDP=6.71D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.699914347440767 Delta-E= -0.001656713486 Rises=F Damp=F DIIS: error= 8.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.699914347440767 IErMin= 2 ErrMin= 8.74D-04 ErrMax= 8.74D-04 EMaxC= 1.00D-01 BMatC= 6.81D-05 BMatP= 4.53D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.74D-03 Coeff-Com: -0.506D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.502D+00 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.91D-04 MaxDP=5.06D-03 DE=-1.66D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.699510267695246 Delta-E= -0.000404079746 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.699510267695246 IErMin= 3 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 6.81D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.194D+00-0.714D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.194D+00-0.713D+00 0.152D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=1.74D-03 DE=-4.04D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.699465112510438 Delta-E= -0.000045155185 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.699465112510438 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 8.68D-07 BMatP= 4.34D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.972D-02 0.671D-01-0.405D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.971D-02 0.670D-01-0.404D+00 0.135D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.34D-05 MaxDP=1.22D-03 DE=-4.52D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.699451796852259 Delta-E= -0.000013315658 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.699451796852259 IErMin= 5 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 8.68D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.444D-01 0.152D+00-0.191D+00-0.816D+00 0.190D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.443D-01 0.152D+00-0.191D+00-0.815D+00 0.190D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.48D-03 DE=-1.33D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.699439607209229 Delta-E= -0.000012189643 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.699439607209229 IErMin= 6 ErrMin= 6.22D-05 ErrMax= 6.22D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-01-0.119D+00 0.216D+00 0.253D+00-0.158D+01 0.220D+01 Coeff: 0.337D-01-0.119D+00 0.216D+00 0.253D+00-0.158D+01 0.220D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.56D-03 DE=-1.22D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.699430867599517 Delta-E= -0.000008739610 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.699430867599517 IErMin= 7 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02-0.586D-02-0.734D-02 0.160D+00-0.284D+00-0.376D+00 Coeff-Com: 0.151D+01 Coeff: 0.206D-02-0.586D-02-0.734D-02 0.160D+00-0.284D+00-0.376D+00 Coeff: 0.151D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.64D-05 MaxDP=1.00D-03 DE=-8.74D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.699426874301935 Delta-E= -0.000003993298 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.699426874301935 IErMin= 8 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 6.17D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.723D-02-0.364D-01 0.109D+00-0.199D-01-0.292D+00 Coeff-Com: -0.263D+00 0.150D+01 Coeff: -0.112D-02 0.723D-02-0.364D-01 0.109D+00-0.199D-01-0.292D+00 Coeff: -0.263D+00 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.39D-05 MaxDP=7.65D-04 DE=-3.99D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.699424656773431 Delta-E= -0.000002217529 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.699424656773431 IErMin= 9 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 6.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.431D-02-0.117D-01 0.187D-01 0.250D-01 0.466D-01 Coeff-Com: -0.418D+00 0.630D-01 0.127D+01 Coeff: -0.120D-02 0.431D-02-0.117D-01 0.187D-01 0.250D-01 0.466D-01 Coeff: -0.418D+00 0.630D-01 0.127D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=4.93D-04 DE=-2.22D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.699423709524581 Delta-E= -0.000000947249 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.699423709524581 IErMin=10 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.270D-03 0.524D-03-0.156D-01 0.260D-01 0.461D-01 Coeff-Com: -0.349D-02-0.424D+00-0.363D-01 0.141D+01 Coeff: 0.125D-03-0.270D-03 0.524D-03-0.156D-01 0.260D-01 0.461D-01 Coeff: -0.349D-02-0.424D+00-0.363D-01 0.141D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=4.60D-04 DE=-9.47D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.699423121128461 Delta-E= -0.000000588396 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.699423121128461 IErMin=11 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.991D-04 0.123D-02-0.183D-01 0.293D-01 0.244D-01 Coeff-Com: -0.114D-01-0.713D-01-0.310D+00 0.156D+00 0.120D+01 Coeff: -0.110D-03 0.991D-04 0.123D-02-0.183D-01 0.293D-01 0.244D-01 Coeff: -0.114D-01-0.713D-01-0.310D+00 0.156D+00 0.120D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.00D-04 DE=-5.88D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.699422846482321 Delta-E= -0.000000274646 Rises=F Damp=F DIIS: error= 9.03D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.699422846482321 IErMin=12 ErrMin= 9.03D-06 ErrMax= 9.03D-06 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-03-0.190D-02 0.509D-02-0.121D-01 0.922D-02 0.391D-02 Coeff-Com: -0.530D-02 0.792D-01-0.420D-01-0.459D+00 0.156D-01 0.141D+01 Coeff: 0.510D-03-0.190D-02 0.509D-02-0.121D-01 0.922D-02 0.391D-02 Coeff: -0.530D-02 0.792D-01-0.420D-01-0.459D+00 0.156D-01 0.141D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=2.76D-04 DE=-2.75D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.699422676820291 Delta-E= -0.000000169662 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.699422676820291 IErMin=13 ErrMin= 6.11D-06 ErrMax= 6.11D-06 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-03-0.305D-02 0.662D-02-0.624D-02-0.438D-02 0.132D-01 Coeff-Com: -0.980D-02 0.173D-01 0.101D-01-0.510D-01-0.269D+00 0.122D+00 Coeff-Com: 0.117D+01 Coeff: 0.806D-03-0.305D-02 0.662D-02-0.624D-02-0.438D-02 0.132D-01 Coeff: -0.980D-02 0.173D-01 0.101D-01-0.510D-01-0.269D+00 0.122D+00 Coeff: 0.117D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.52D-04 DE=-1.70D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.699422608746659 Delta-E= -0.000000068074 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.699422608746659 IErMin=14 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 3.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-03-0.213D-02 0.530D-02-0.862D-02 0.524D-02-0.457D-02 Coeff-Com: 0.505D-02 0.136D-01 0.176D-01 0.365D-01-0.349D-01-0.376D+00 Coeff-Com: -0.128D+00 0.147D+01 Coeff: 0.572D-03-0.213D-02 0.530D-02-0.862D-02 0.524D-02-0.457D-02 Coeff: 0.505D-02 0.136D-01 0.176D-01 0.365D-01-0.349D-01-0.376D+00 Coeff: -0.128D+00 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.61D-06 MaxDP=1.26D-04 DE=-6.81D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.699422566306453 Delta-E= -0.000000042440 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.699422566306453 IErMin=15 ErrMin= 2.58D-06 ErrMax= 2.58D-06 EMaxC= 1.00D-01 BMatC= 7.28D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-03-0.244D-02 0.533D-02-0.105D-01 0.119D-01-0.797D-02 Coeff-Com: 0.187D-02-0.150D-02 0.130D-01 0.453D-02-0.119D-01 0.364D-01 Coeff-Com: -0.163D+00-0.386D+00 0.151D+01 Coeff: 0.703D-03-0.244D-02 0.533D-02-0.105D-01 0.119D-01-0.797D-02 Coeff: 0.187D-02-0.150D-02 0.130D-01 0.453D-02-0.119D-01 0.364D-01 Coeff: -0.163D+00-0.386D+00 0.151D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=7.18D-05 DE=-4.24D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.699422547770951 Delta-E= -0.000000018536 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.699422547770951 IErMin=16 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 7.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-03-0.865D-03 0.208D-02-0.403D-02 0.222D-02 0.157D-03 Coeff-Com: -0.231D-02-0.136D-02-0.370D-02 0.225D-01 0.851D-02-0.251D-01 Coeff-Com: 0.419D-01-0.162D+00-0.526D+00 0.165D+01 Coeff: 0.226D-03-0.865D-03 0.208D-02-0.403D-02 0.222D-02 0.157D-03 Coeff: -0.231D-02-0.136D-02-0.370D-02 0.225D-01 0.851D-02-0.251D-01 Coeff: 0.419D-01-0.162D+00-0.526D+00 0.165D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=5.61D-05 DE=-1.85D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.699422538610520 Delta-E= -0.000000009160 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.699422538610520 IErMin=17 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-04-0.176D-03 0.340D-03-0.102D-02 0.215D-02-0.226D-02 Coeff-Com: -0.147D-02 0.369D-02-0.168D-02-0.858D-02 0.291D-02 0.229D-01 Coeff-Com: -0.173D-01 0.272D-01-0.131D+00-0.408D+00 0.151D+01 Coeff: 0.503D-04-0.176D-03 0.340D-03-0.102D-02 0.215D-02-0.226D-02 Coeff: -0.147D-02 0.369D-02-0.168D-02-0.858D-02 0.291D-02 0.229D-01 Coeff: -0.173D-01 0.272D-01-0.131D+00-0.408D+00 0.151D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=3.71D-05 DE=-9.16D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.699422535702183 Delta-E= -0.000000002908 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.699422535702183 IErMin=18 ErrMin= 5.23D-07 ErrMax= 5.23D-07 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-05-0.488D-05 0.154D-04-0.395D-03 0.103D-02-0.864D-03 Coeff-Com: 0.786D-03-0.215D-02-0.174D-03 0.162D-02 0.239D-02-0.131D-02 Coeff-Com: 0.520D-02 0.901D-02-0.519D-02-0.163D+00-0.145D+00 0.130D+01 Coeff: -0.507D-05-0.488D-05 0.154D-04-0.395D-03 0.103D-02-0.864D-03 Coeff: 0.786D-03-0.215D-02-0.174D-03 0.162D-02 0.239D-02-0.131D-02 Coeff: 0.520D-02 0.901D-02-0.519D-02-0.163D+00-0.145D+00 0.130D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.70D-05 DE=-2.91D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.699422535128520 Delta-E= -0.000000000574 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.699422535128520 IErMin=19 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 6.05D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-05-0.918D-05-0.294D-04 0.616D-04 0.478D-04 0.171D-03 Coeff-Com: -0.115D-02 0.119D-02-0.292D-03 0.308D-03 0.604D-04 0.194D-02 Coeff-Com: -0.131D-02 0.462D-02-0.453D-02 0.398D-01-0.130D+00-0.207D+00 Coeff-Com: 0.130D+01 Coeff: 0.708D-05-0.918D-05-0.294D-04 0.616D-04 0.478D-04 0.171D-03 Coeff: -0.115D-02 0.119D-02-0.292D-03 0.308D-03 0.604D-04 0.194D-02 Coeff: -0.131D-02 0.462D-02-0.453D-02 0.398D-01-0.130D+00-0.207D+00 Coeff: 0.130D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=5.28D-06 DE=-5.74D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.699422535063036 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 9.21D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.699422535063036 IErMin=20 ErrMin= 9.21D-08 ErrMax= 9.21D-08 EMaxC= 1.00D-01 BMatC= 8.33D-13 BMatP= 6.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-05 0.193D-04-0.236D-04 0.615D-04-0.168D-03 0.311D-03 Coeff-Com: 0.163D-03-0.590D-03 0.167D-03 0.221D-04 0.700D-04 0.991D-03 Coeff-Com: -0.572D-03 0.121D-02 0.319D-02-0.867D-02 0.323D-01-0.761D-02 Coeff-Com: -0.413D+00 0.139D+01 Coeff: -0.706D-05 0.193D-04-0.236D-04 0.615D-04-0.168D-03 0.311D-03 Coeff: 0.163D-03-0.590D-03 0.167D-03 0.221D-04 0.700D-04 0.991D-03 Coeff: -0.572D-03 0.121D-02 0.319D-02-0.867D-02 0.323D-01-0.761D-02 Coeff: -0.413D+00 0.139D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.19D-08 MaxDP=9.13D-07 DE=-6.55D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.699422535051440 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.699422535051440 IErMin=20 ErrMin= 3.70D-08 ErrMax= 3.70D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 8.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-05-0.246D-04 0.676D-04-0.250D-04-0.124D-03-0.284D-04 Coeff-Com: 0.213D-03-0.358D-04 0.529D-04-0.110D-03 0.457D-04-0.143D-04 Coeff-Com: -0.245D-03-0.322D-03 0.428D-02-0.156D-01 0.258D-02 0.151D+00 Coeff-Com: -0.795D+00 0.165D+01 Coeff: 0.379D-05-0.246D-04 0.676D-04-0.250D-04-0.124D-03-0.284D-04 Coeff: 0.213D-03-0.358D-04 0.529D-04-0.110D-03 0.457D-04-0.143D-04 Coeff: -0.245D-03-0.322D-03 0.428D-02-0.156D-01 0.258D-02 0.151D+00 Coeff: -0.795D+00 0.165D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=5.82D-07 DE=-1.16D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.699422535050417 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.699422535050417 IErMin=20 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 1.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.32D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.32D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.32D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.34D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.41D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.258D-05 0.315D-04-0.891D-04 0.492D-05 0.115D-03-0.310D-04 Coeff-Com: -0.307D-03 0.288D-03-0.125D-02 0.370D-02-0.115D-02-0.309D-01 Coeff-Com: 0.203D+00-0.704D+00 0.153D+01 Coeff: -0.258D-05 0.315D-04-0.891D-04 0.492D-05 0.115D-03-0.310D-04 Coeff: -0.307D-03 0.288D-03-0.125D-02 0.370D-02-0.115D-02-0.309D-01 Coeff: 0.203D+00-0.704D+00 0.153D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.54D-07 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.699422535050189 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.82D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.699422535050189 IErMin=16 ErrMin= 2.82D-09 ErrMax= 2.82D-09 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 1.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.61D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.919D-05 0.206D-04-0.277D-04-0.675D-04 0.307D-04 0.972D-04 Coeff-Com: -0.141D-03 0.120D-03-0.303D-03 0.274D-03 0.453D-02-0.312D-01 Coeff-Com: 0.135D+00-0.543D+00 0.143D+01 Coeff: 0.919D-05 0.206D-04-0.277D-04-0.675D-04 0.307D-04 0.972D-04 Coeff: -0.141D-03 0.120D-03-0.303D-03 0.274D-03 0.453D-02-0.312D-01 Coeff: 0.135D+00-0.543D+00 0.143D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=4.25D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 24 Pass 2 IDiag 1: RMSDP=3.48D-09 MaxDP=4.25D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.699422535050 A.U. after 24 cycles Convg = 0.3483D-08 -V/T = 1.0056 KE=-1.252771092858D+02 PE=-9.211869093162D+02 EE= 4.975521592280D+02 Leave Link 502 at Fri May 8 12:59:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 12:59:19 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 12:59:19 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 203.1311642601 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 12:59:19 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 1.761D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 12:59:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 12:59:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. 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= -230.903682108943 Leave Link 401 at Fri May 8 12:59:20 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 12:59:22 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000199 CU -0.000292 UV -0.000261 TOTAL -230.567365 ITN= 1 MaxIt= 64 E= -230.5666135857 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5679167036 DE=-1.30D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5681279000 DE=-2.11D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5681354093 DE=-7.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5681125460 DE= 2.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5680937052 DE= 1.88D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5680802030 DE= 1.35D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5680719579 DE= 8.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5680668160 DE= 5.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5680636934 DE= 3.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5680617900 DE= 1.90D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5680606353 DE= 1.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5680599323 DE= 7.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5680595035 DE= 4.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5680592407 DE= 2.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5680590788 DE= 1.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5680589785 DE= 1.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5680589158 DE= 6.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5680588764 DE= 3.94D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5680588514 DE= 2.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5680588354 DE= 1.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5680588251 DE= 1.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5680588184 DE= 6.73D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5686244729 ( 1) 0.7961807 ( 4)-0.3265257 ( 3)-0.2259129 ( 2) 0.2010993 ( 13)-0.1598415 ( 9)-0.1497427 ( 31)-0.1384881 ( 64) 0.1029947 ( 6) 0.0887017 ( 20)-0.0781823 ( 36) 0.0761489 ( 17) 0.0736277 ( 30)-0.0639965 ( 101)-0.0632343 ( 69)-0.0617547 ( 43)-0.0572209 ( 47) 0.0566744 ( 41) 0.0518945 ( 23) 0.0503435 ( 73) 0.0461438 ( 67) 0.0413425 ( 5) 0.0401299 ( 22)-0.0392699 ( 78)-0.0391652 ( 24)-0.0390785 ( 37)-0.0382832 ( 57)-0.0354915 ( 105)-0.0350446 ( 62)-0.0342625 ( 48)-0.0320093 ( 42)-0.0316884 ( 58)-0.0310630 ( 33) 0.0301586 ( 137) 0.0297786 ( 7) 0.0287331 ( 84) 0.0285173 ( 38)-0.0281606 ( 21) 0.0279432 ( 60)-0.0265416 ( 113)-0.0265034 ( 71) 0.0250118 ( 50)-0.0245068 ( 88) 0.0243694 ( 70) 0.0238358 ( 14)-0.0228398 ( 34)-0.0227433 ( 160) 0.0217392 ( 135) 0.0216671 ( 46) 0.0213309 ( 85) 0.0212199 ( ( 2) EIGENVALUE -230.5680588139 ( 4) 0.8119178 ( 1) 0.3198014 ( 6)-0.2214568 ( 20) 0.1944414 ( 47)-0.1402997 ( 5)-0.1000499 ( 22) 0.0974811 ( 24) 0.0966804 ( 37) 0.0954654 ( 3)-0.0911657 ( 2) 0.0806543 ( 58) 0.0768803 ( 137)-0.0740780 ( 7)-0.0723532 ( 21)-0.0700560 ( 113) 0.0659622 ( 13)-0.0643129 ( 71)-0.0623500 ( 9)-0.0607904 ( 70)-0.0591909 ( 31)-0.0559099 ( 106) 0.0525689 ( 19)-0.0439377 ( 76) 0.0436773 ( 64) 0.0414612 ( 45) 0.0414338 ( 26) 0.0362468 ( 99)-0.0315195 ( 36) 0.0308772 ( 32)-0.0296534 ( 17) 0.0296070 ( 107)-0.0291413 ( 28) 0.0281918 ( 39)-0.0273050 ( 66) 0.0260765 ( 30)-0.0257224 ( 101)-0.0253798 ( 69)-0.0248898 ( 166)-0.0248199 ( 154)-0.0237794 ( 125)-0.0232988 ( 43)-0.0229982 ( 63) 0.0220046 ( 68) 0.0215486 ( 56) 0.0215118 ( 72)-0.0211740 ( 41) 0.0209460 ( 149) 0.0207835 ( 23) 0.0205597 ( 108)-0.0205542 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191982D+01 2 0.216484D-02 0.109098D+01 3 0.558586D-03 0.150910D+00 0.182246D+01 4 -0.493929D-01 -0.708479D+00 -0.292689D+00 0.926446D+00 5 0.338471D-01 -0.268425D+00 -0.227458D+00 -0.113351D+00 0.149701D+00 6 0.661311D-03 -0.672353D-01 0.506299D-01 -0.204608D-01 -0.198222D-02 6 6 0.905899D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193471D+01 2 -0.216481D-02 0.170992D+01 3 -0.558574D-03 -0.150910D+00 0.176284D+01 4 0.493929D-01 0.708479D+00 0.292689D+00 0.359339D+00 5 -0.338471D-01 0.268425D+00 0.227458D+00 0.113351D+00 0.159241D+00 6 -0.661317D-03 0.672353D-01 -0.506299D-01 0.204607D-01 0.198219D-02 6 6 0.739480D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192726D+01 2 0.156041D-07 0.140045D+01 3 0.586961D-08 0.207474D-07 0.179265D+01 4 -0.227389D-07 0.105090D-06 0.502429D-07 0.642893D+00 5 -0.223137D-07 0.362383D-07 -0.486222D-07 -0.841562D-08 0.154471D+00 6 -0.338724D-08 0.660141D-08 0.705818D-08 -0.480767D-08 -0.181214D-07 6 6 0.822690D-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 Fri May 8 13:02:02 2009, MaxMem= 157286400 cpu: 159.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:02:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:02:02 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0005657 Derivative Coupling 0.0011858111 0.0001560008 0.0024253022 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000825994 0.0002975002 0.0006401843 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0141803962 0.0037702006 0.0350894744 -0.0285338150 -0.0042766278 -0.0113532050 0.0394587677 0.0000706849 -0.0304591017 0.0312788024 -0.0229351911 0.0029860566 0.0017611046 -0.0016891085 0.0004132313 -0.0656634638 -0.0218740201 -0.0326298193 -0.0000790027 0.0096150758 -0.0016203057 0.0020815300 0.0489563643 0.0297277493 0.0028613539 -0.0016578313 0.0087677628 0.0013859161 -0.0104330478 -0.0039873291 Unscaled Gradient Difference 0.0001827070 0.0022411704 0.0047963052 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005146243 0.0002278628 0.0012582616 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0100989006 0.0286529600 0.0666332372 -0.0957456282 -0.0174303322 -0.0055057134 0.0335670586 -0.0104107997 -0.0467697418 0.0721032506 -0.0069255096 -0.1323538715 0.0008439212 -0.0178562310 0.0065221070 -0.0519260260 0.0535832843 0.0170243291 -0.0031123575 0.0030794553 0.0008771879 0.0393955413 -0.0626953839 0.0873886772 -0.0090962619 0.0152065473 -0.0145805284 0.0031742698 0.0123269764 0.0147097498 Gradient of iOther State -0.0116666935 -0.0060387909 0.0007954791 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0049436948 -0.0054673136 0.0008644086 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0055938518 -0.0176474598 -0.0347306255 0.0687704249 0.0115314634 -0.0015326976 -0.0003779570 0.0064046839 0.0169716166 -0.0474652130 -0.0087501926 0.1088297656 -0.0002991350 0.0145506776 -0.0055158729 0.0010694575 -0.0538790518 -0.0329421942 0.0021382208 0.0050214238 -0.0016622926 -0.0203803032 0.0869179499 -0.0537566952 0.0104406514 -0.0143876609 0.0182461794 -0.0015792960 -0.0182557291 -0.0155670713 Gradient of iVec State. -0.0114839864 -0.0037976206 0.0055917843 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0054583191 -0.0052394507 0.0021226702 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0045050489 0.0110055002 0.0319026117 -0.0269752033 -0.0058988688 -0.0070384110 0.0331891016 -0.0040061158 -0.0297981252 0.0246380376 -0.0156757022 -0.0235241059 0.0005447862 -0.0033055534 0.0010062341 -0.0508565685 -0.0002957675 -0.0159178650 -0.0009741367 0.0081008790 -0.0007851047 0.0190152381 0.0242225659 0.0336319820 0.0013443896 0.0008188864 0.0036656509 0.0015949738 -0.0059287527 -0.0008573215 The angle between DerCp and UGrDif has cos= 0.360 and it is: 1.203 rad or : 68.90 degrees. The length**2 of DerCp is:0.0159 and GrDif is:0.0613 But the length of DerCp is:0.1260 and GrDif is:0.2477 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1260) and UGrDif(L=0.2477) is 68.90 degs Angle of Force (L=0.1033) and UGrDif(L=0.2477) is 47.58 degs Angle of Force (L=0.1033) and DerCp (L=0.1260) is 26.43 degs Projected Gradient of iVec State. -0.0122440603 -0.0042718611 0.0032906992 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0053206557 -0.0054608660 0.0015165866 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0059200845 0.0038503900 -0.0009237785 0.0067337981 -0.0003266818 0.0008727752 0.0032572548 -0.0022922610 -0.0031721764 -0.0067682479 -0.0004023324 -0.0030193426 -0.0006806851 0.0007472888 -0.0003488084 -0.0017107721 0.0041112474 0.0012746810 -0.0004001927 0.0016681306 0.0000632601 0.0110852749 0.0046989427 0.0005993896 0.0011201869 -0.0007284409 0.0007349431 0.0002068721 -0.0015935563 -0.0008882290 Projected Ivec Gradient: RMS= 0.00241 MAX= 0.01224 Leave Link 1003 at Fri May 8 13:02:55 2009, MaxMem= 157286400 cpu: 52.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.050856569 RMS 0.010230289 Leave Link 716 at Fri May 8 13:02:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:02:56 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.250969932 ECS= 2.189746290 EG= 0.230450701 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.671166923 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 119.9555887572 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:03:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:03:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:03:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:03:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.219441103258575 DIIS: error= 1.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.219441103258575 IErMin= 1 ErrMin= 1.98D-03 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 2.16D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-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=1.02D-03 MaxDP=5.85D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.218586169567345 Delta-E= -0.000854933691 Rises=F Damp=F DIIS: error= 8.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.218586169567345 IErMin= 2 ErrMin= 8.71D-04 ErrMax= 8.71D-04 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 2.16D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.71D-03 Coeff-Com: -0.566D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.561D+00 0.156D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=7.84D-04 MaxDP=4.47D-03 DE=-8.55D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.218350031912621 Delta-E= -0.000236137655 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.218350031912621 IErMin= 3 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 3.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.289D+00-0.943D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.288D+00-0.942D+00 0.165D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.98D-04 MaxDP=1.49D-03 DE=-2.36D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.218327358103025 Delta-E= -0.000022673810 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.218327358103025 IErMin= 4 ErrMin= 6.97D-05 ErrMax= 6.97D-05 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D+00 0.580D+00-0.115D+01 0.174D+01 Coeff: -0.173D+00 0.580D+00-0.115D+01 0.174D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=8.34D-04 DE=-2.27D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.218322103237995 Delta-E= -0.000005254865 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.218322103237995 IErMin= 5 ErrMin= 6.12D-05 ErrMax= 6.12D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D+00-0.429D+00 0.889D+00-0.188D+01 0.230D+01 Coeff: 0.127D+00-0.429D+00 0.889D+00-0.188D+01 0.230D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=1.10D-03 DE=-5.25D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.218317708670725 Delta-E= -0.000004394567 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.218317708670725 IErMin= 6 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 6.82D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-01 0.114D+00-0.258D+00 0.905D+00-0.262D+01 0.289D+01 Coeff: -0.328D-01 0.114D+00-0.258D+00 0.905D+00-0.262D+01 0.289D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=1.69D-03 DE=-4.39D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.218313880903125 Delta-E= -0.000003827768 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.218313880903125 IErMin= 7 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 6.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.446D-01-0.940D-01 0.121D+00 0.321D+00-0.107D+01 Coeff-Com: 0.169D+01 Coeff: -0.136D-01 0.446D-01-0.940D-01 0.121D+00 0.321D+00-0.107D+01 Coeff: 0.169D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=7.65D-04 DE=-3.83D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.218313212217325 Delta-E= -0.000000668686 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.218313212217325 IErMin= 8 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 3.00D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02-0.729D-02 0.186D-01-0.375D-01 0.398D-01 0.682D-01 Coeff-Com: -0.583D+00 0.150D+01 Coeff: 0.206D-02-0.729D-02 0.186D-01-0.375D-01 0.398D-01 0.682D-01 Coeff: -0.583D+00 0.150D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=2.37D-04 DE=-6.69D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.218313144451045 Delta-E= -0.000000067766 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.218313144451045 IErMin= 9 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 3.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.904D-02-0.199D-01 0.320D-01-0.569D-02-0.429D-01 Coeff-Com: 0.134D+00-0.518D+00 0.141D+01 Coeff: -0.259D-02 0.904D-02-0.199D-01 0.320D-01-0.569D-02-0.429D-01 Coeff: 0.134D+00-0.518D+00 0.141D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=4.76D-05 DE=-6.78D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.218313140112628 Delta-E= -0.000000004338 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.218313140112628 IErMin=10 ErrMin= 4.72D-07 ErrMax= 4.72D-07 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 3.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.162D-02 0.434D-02-0.904D-02 0.985D-03 0.162D-01 Coeff-Com: -0.435D-01 0.165D+00-0.639D+00 0.151D+01 Coeff: 0.427D-03-0.162D-02 0.434D-02-0.904D-02 0.985D-03 0.162D-01 Coeff: -0.435D-01 0.165D+00-0.639D+00 0.151D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=7.95D-06 DE=-4.34D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.218313139807592 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.218313139807592 IErMin=11 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-03 0.125D-02-0.294D-02 0.621D-02-0.307D-02-0.585D-02 Coeff-Com: 0.176D-01-0.633D-01 0.249D+00-0.788D+00 0.159D+01 Coeff: -0.351D-03 0.125D-02-0.294D-02 0.621D-02-0.307D-02-0.585D-02 Coeff: 0.176D-01-0.633D-01 0.249D+00-0.788D+00 0.159D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=2.52D-06 DE=-3.05D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.218313139781955 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.218313139781955 IErMin=12 ErrMin= 4.07D-08 ErrMax= 4.07D-08 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 2.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.529D-03 0.124D-02-0.266D-02 0.142D-02 0.219D-02 Coeff-Com: -0.663D-02 0.241D-01-0.967D-01 0.324D+00-0.813D+00 0.157D+01 Coeff: 0.149D-03-0.529D-03 0.124D-02-0.266D-02 0.142D-02 0.219D-02 Coeff: -0.663D-02 0.241D-01-0.967D-01 0.324D+00-0.813D+00 0.157D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.17D-08 MaxDP=6.54D-07 DE=-2.56D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.218313139780463 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.218313139780463 IErMin=13 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 1.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-04 0.189D-03-0.435D-03 0.961D-03-0.577D-03-0.664D-03 Coeff-Com: 0.220D-02-0.767D-02 0.307D-01-0.107D+00 0.284D+00-0.732D+00 Coeff-Com: 0.153D+01 Coeff: -0.533D-04 0.189D-03-0.435D-03 0.961D-03-0.577D-03-0.664D-03 Coeff: 0.220D-02-0.767D-02 0.307D-01-0.107D+00 0.284D+00-0.732D+00 Coeff: 0.153D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=1.80D-07 DE=-1.49D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.218313139780491 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.32D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.218313139780463 IErMin=14 ErrMin= 3.32D-09 ErrMax= 3.32D-09 EMaxC= 1.00D-01 BMatC= 6.29D-16 BMatP= 1.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.476D-04 0.102D-03-0.219D-03 0.162D-03 0.580D-04 Coeff-Com: -0.303D-03 0.971D-03-0.384D-02 0.151D-01-0.422D-01 0.151D+00 Coeff-Com: -0.548D+00 0.143D+01 Coeff: 0.138D-04-0.476D-04 0.102D-03-0.219D-03 0.162D-03 0.580D-04 Coeff: -0.303D-03 0.971D-03-0.384D-02 0.151D-01-0.422D-01 0.151D+00 Coeff: -0.548D+00 0.143D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=2.61D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.82D-09 MaxDP=2.61D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.218313139780 A.U. after 15 cycles Convg = 0.4815D-08 -V/T = 1.0044 KE=-4.942236895622D+01 PE=-1.696122439773D+02 EE= 9.929733731602D+01 Leave Link 502 at Fri May 8 13:03:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:03:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.218313139780 ONIOM: gridpoint 2 method: high system: model energy: -230.568058813930 ONIOM: gridpoint 3 method: low system: real energy: 0.699422535050 ONIOM: extrapolated energy = -230.086949418660 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=0.1262) and UGrDif(L=0.2481) is 68.66 degs Angle of Force (L=0.1026) and UGrDif(L=0.2481) is 46.84 degs Angle of Force (L=0.1026) and DerCp (L=0.1262) is 25.22 degs Conical Intersection: SCoef= 0.00456030 EDif= -0.00056566 (' Scaled Projected Gradient of iVec State. ') -0.0088624737 -0.0030855310 0.0023971471 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0038531213 -0.0039522857 0.0011017864 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0044036685 0.0024636745 -0.0002141084 0.0063249635 -0.0004008149 0.0008461492 0.0034100380 -0.0023356970 -0.0033771849 -0.0064572248 -0.0004386016 -0.0035708798 -0.0006765971 0.0006722081 -0.0003214501 -0.0019486013 0.0043279054 0.0013352767 -0.0004132102 0.0016840707 0.0000664019 0.0078699514 0.0032760130 0.0018880742 0.0010831338 -0.0006654949 0.0006768919 0.0002205674 -0.0015454466 -0.0008281043 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:03:01 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 0.008862474 0.003085531 -0.002397147 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 -0.003853121 0.003952286 -0.001101786 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.004403668 -0.002463674 0.000214108 26 6 -0.006324964 0.000400815 -0.000846149 27 6 -0.003410038 0.002335697 0.003377185 28 6 0.006457225 0.000438602 0.003570880 29 1 0.000676597 -0.000672208 0.000321450 30 6 0.001948601 -0.004327905 -0.001335277 31 1 0.000413210 -0.001684071 -0.000066402 32 6 -0.007869951 -0.003276013 -0.001888074 33 1 -0.001083134 0.000665495 -0.000676892 34 1 -0.000220567 0.001545447 0.000828104 ------------------------------------------------------------------- Cartesian Forces: Max 0.008862474 RMS 0.001942241 Leave Link 716 at Fri May 8 13:03:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007587826 RMS 0.000771922 Search for a local minimum. Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- 0.00490 0.00514 0.00721 0.00899 0.00980 Eigenvalues --- 0.01131 0.01209 0.01479 0.01506 0.01610 Eigenvalues --- 0.01893 0.01924 0.02183 0.02547 0.02689 Eigenvalues --- 0.03375 0.03443 0.03837 0.03995 0.04015 Eigenvalues --- 0.04132 0.04143 0.04576 0.04948 0.04973 Eigenvalues --- 0.05191 0.05550 0.05746 0.06202 0.06324 Eigenvalues --- 0.06395 0.06539 0.06572 0.07058 0.07233 Eigenvalues --- 0.07340 0.07592 0.07917 0.08170 0.08263 Eigenvalues --- 0.08547 0.09566 0.09719 0.09981 0.10464 Eigenvalues --- 0.11403 0.11582 0.12354 0.12513 0.14141 Eigenvalues --- 0.15281 0.15529 0.15797 0.15987 0.16012 Eigenvalues --- 0.16127 0.17145 0.18040 0.20092 0.21231 Eigenvalues --- 0.21911 0.22719 0.23228 0.25016 0.26285 Eigenvalues --- 0.27945 0.28097 0.29212 0.30192 0.30720 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31440 0.31461 0.31623 Eigenvalues --- 0.32346 0.32724 0.33367 0.34845 0.36449 Eigenvalues --- 0.36626 0.36724 0.36822 0.37575 0.43888 Eigenvalues --- 0.486701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 62.41 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.02273435 RMS(Int)= 0.00031996 Iteration 2 RMS(Cart)= 0.00037262 RMS(Int)= 0.00016060 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12143 R3 2.92808 -0.00071 0.00000 -0.00490 -0.00475 2.92332 R4 2.85789 -0.00759 0.00000 -0.04416 -0.04412 2.81377 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.80386 -0.00168 0.00000 -0.00838 -0.00834 2.79551 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.86486 -0.00081 0.00000 -0.00352 -0.00364 2.86122 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.12779 0.00012 0.00000 0.00216 0.00219 2.12997 R13 2.84665 -0.00150 0.00000 -0.01102 -0.01119 2.83546 R14 3.36660 0.00037 0.00000 0.00496 0.00475 3.37135 R15 2.64931 0.00017 0.00000 -0.00158 -0.00165 2.64767 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.13044 0.00086 0.00000 0.00556 0.00556 2.13600 R18 2.85496 -0.00109 0.00000 -0.00907 -0.00925 2.84571 R19 2.15513 0.00065 0.00000 0.00432 0.00427 2.15940 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.78620 -0.00129 0.00000 -0.01078 -0.01085 2.77535 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.79930 -0.00075 0.00000 -0.00384 -0.00379 2.79551 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.82179 -0.00249 0.00000 -0.00695 -0.00679 2.81500 R29 2.62918 0.00121 0.00000 0.00544 0.00537 2.63455 R30 2.63185 0.00150 0.00000 0.00600 0.00589 2.63774 R31 2.79147 -0.00415 0.00000 -0.01790 -0.01770 2.77377 R32 2.02941 0.00001 0.00000 0.00004 0.00004 2.02945 R33 2.77907 -0.00197 0.00000 -0.00678 -0.00668 2.77239 R34 2.02965 -0.00004 0.00000 -0.00015 -0.00015 2.02950 R35 2.75613 -0.00234 0.00000 -0.00990 -0.00971 2.74642 R36 2.03459 0.00038 0.00000 0.00152 0.00152 2.03612 R37 2.74763 0.00097 0.00000 0.00422 0.00435 2.75198 R38 2.03568 0.00006 0.00000 0.00021 0.00021 2.03589 A1 1.78003 0.00042 0.00000 -0.00339 -0.00342 1.77661 A2 1.91636 -0.00066 0.00000 -0.00198 -0.00200 1.91435 A3 2.09251 -0.00024 0.00000 -0.00275 -0.00274 2.08977 A4 1.97024 -0.00084 0.00000 -0.00405 -0.00405 1.96619 A5 2.12805 -0.00063 0.00000 -0.00448 -0.00457 2.12348 A6 1.56948 0.00184 0.00000 0.01848 0.01851 1.58798 A7 1.80566 0.00008 0.00000 0.00134 0.00130 1.80696 A8 1.96175 0.00053 0.00000 0.00213 0.00217 1.96392 A9 1.95523 -0.00100 0.00000 -0.00772 -0.00772 1.94751 A10 1.87818 -0.00014 0.00000 0.00131 0.00131 1.87948 A11 1.86381 0.00036 0.00000 0.00191 0.00196 1.86578 A12 1.98539 0.00020 0.00000 0.00148 0.00142 1.98682 A13 1.88540 0.00022 0.00000 0.00041 0.00040 1.88580 A14 1.95692 0.00032 0.00000 0.00222 0.00229 1.95921 A15 1.84921 -0.00090 0.00000 -0.00649 -0.00658 1.84263 A16 1.90318 -0.00016 0.00000 0.00092 0.00090 1.90408 A17 1.87765 0.00004 0.00000 0.00057 0.00054 1.87819 A18 1.98721 0.00045 0.00000 0.00214 0.00221 1.98942 A19 1.79567 -0.00015 0.00000 -0.00410 -0.00410 1.79157 A20 1.96988 0.00056 0.00000 0.00800 0.00804 1.97792 A21 2.06627 -0.00075 0.00000 -0.01128 -0.01138 2.05489 A22 1.43186 0.00038 0.00000 0.01126 0.01126 1.44312 A23 1.85833 -0.00001 0.00000 0.00062 0.00060 1.85893 A24 1.84112 0.00037 0.00000 0.00046 0.00052 1.84164 A25 2.73787 -0.00007 0.00000 -0.00006 -0.00006 2.73781 A26 1.91231 0.00003 0.00000 0.00598 0.00595 1.91826 A27 1.59420 -0.00026 0.00000 -0.00171 -0.00178 1.59242 A28 1.75521 0.00021 0.00000 -0.00148 -0.00153 1.75369 A29 1.92010 0.00010 0.00000 0.00321 0.00316 1.92326 A30 2.19851 -0.00118 0.00000 -0.01407 -0.01409 2.18443 A31 1.80840 -0.00009 0.00000 -0.00055 -0.00055 1.80785 A32 1.73244 0.00008 0.00000 -0.00377 -0.00380 1.72863 A33 1.97540 0.00094 0.00000 0.01482 0.01487 1.99027 A34 2.66476 -0.00009 0.00000 0.00198 0.00198 2.66673 A35 1.86982 -0.00017 0.00000 0.00036 0.00028 1.87011 A36 1.87844 0.00012 0.00000 0.00311 0.00320 1.88163 A37 2.12419 0.00009 0.00000 -0.00692 -0.00695 2.11724 A38 1.85742 0.00001 0.00000 0.00102 0.00102 1.85844 A39 1.88262 0.00008 0.00000 0.00029 0.00028 1.88290 A40 1.83597 -0.00013 0.00000 0.00306 0.00308 1.83905 A41 1.97863 -0.00002 0.00000 -0.00017 -0.00022 1.97841 A42 1.95113 0.00054 0.00000 0.00486 0.00498 1.95611 A43 1.70788 -0.00092 0.00000 -0.01199 -0.01215 1.69573 A44 1.92675 -0.00017 0.00000 0.00174 0.00169 1.92844 A45 1.99764 0.00048 0.00000 0.00246 0.00258 2.00022 A46 1.89160 0.00008 0.00000 0.00215 0.00212 1.89372 A47 1.92259 -0.00036 0.00000 -0.00182 -0.00188 1.92071 A48 2.01628 -0.00046 0.00000 -0.00754 -0.00750 2.00878 A49 1.69193 0.00142 0.00000 0.02461 0.02457 1.71649 A50 1.83543 0.00024 0.00000 -0.00395 -0.00401 1.83142 A51 2.00859 -0.00008 0.00000 -0.00153 -0.00152 2.00707 A52 1.99361 -0.00076 0.00000 -0.00878 -0.00884 1.98477 A53 2.16233 -0.00026 0.00000 -0.00051 -0.00032 2.16201 A54 2.13960 0.00111 0.00000 0.00860 0.00847 2.14807 A55 1.96990 -0.00079 0.00000 -0.00594 -0.00609 1.96381 A56 2.02689 0.00007 0.00000 -0.00627 -0.00613 2.02076 A57 2.16369 -0.00071 0.00000 -0.00361 -0.00374 2.15994 A58 2.09058 0.00066 0.00000 0.00869 0.00852 2.09909 A59 1.36189 -0.00076 0.00000 -0.00690 -0.00703 1.35485 A60 1.33834 0.00035 0.00000 0.00557 0.00564 1.34398 A61 2.03894 0.00038 0.00000 0.01307 0.01305 2.05199 A62 2.02839 -0.00050 0.00000 -0.00379 -0.00371 2.02468 A63 2.16038 -0.00004 0.00000 -0.00251 -0.00253 2.15785 A64 2.09333 0.00054 0.00000 0.00564 0.00548 2.09881 A65 2.13815 0.00087 0.00000 -0.00010 -0.00069 2.13746 A66 2.05814 0.00025 0.00000 0.00593 0.00471 2.06285 A67 2.08689 -0.00112 0.00000 -0.00562 -0.00677 2.08012 A68 2.14120 -0.00044 0.00000 -0.00647 -0.00677 2.13442 A69 2.06019 0.00055 0.00000 0.00593 0.00510 2.06529 A70 2.08179 -0.00011 0.00000 0.00073 -0.00006 2.08173 A71 2.06953 -0.00048 0.00000 -0.00815 -0.00830 2.06123 A72 1.90258 -0.00012 0.00000 0.00508 0.00496 1.90753 A73 2.02538 0.00055 0.00000 0.01599 0.01598 2.04136 A74 2.04289 -0.00011 0.00000 -0.00113 -0.00107 2.04182 A75 1.59132 0.00016 0.00000 0.00838 0.00844 1.59976 A76 2.09352 0.00044 0.00000 0.00673 0.00681 2.10033 A77 1.04825 0.00027 0.00000 0.00900 0.00901 1.05726 A78 2.28087 0.00032 0.00000 -0.00291 -0.00285 2.27802 A79 1.46293 -0.00022 0.00000 -0.01661 -0.01659 1.44633 D1 -2.52177 0.00010 0.00000 -0.00899 -0.00899 -2.53075 D2 -0.50080 0.00022 0.00000 -0.00568 -0.00568 -0.50648 D3 1.76028 0.00009 0.00000 -0.00850 -0.00853 1.75174 D4 -0.54861 -0.00026 0.00000 -0.01667 -0.01668 -0.56528 D5 1.47236 -0.00014 0.00000 -0.01336 -0.01337 1.45899 D6 -2.54975 -0.00028 0.00000 -0.01618 -0.01622 -2.56597 D7 1.63296 -0.00027 0.00000 -0.01339 -0.01346 1.61949 D8 -2.62926 -0.00015 0.00000 -0.01008 -0.01016 -2.63942 D9 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0.04109 -2.47338 D46 1.39702 -0.00015 0.00000 0.01759 0.01759 1.41461 D47 -2.98672 -0.00012 0.00000 0.01734 0.01731 -2.96941 D48 -0.51817 0.00011 0.00000 0.03025 0.03014 -0.48803 D49 -2.89203 0.00004 0.00000 0.02132 0.02134 -2.87070 D50 -0.99259 0.00007 0.00000 0.02107 0.02106 -0.97153 D51 1.47596 0.00030 0.00000 0.03398 0.03389 1.50985 D52 -2.02474 -0.00014 0.00000 0.01612 0.01612 -2.00862 D53 -0.12530 -0.00011 0.00000 0.01588 0.01584 -0.10946 D54 2.34325 0.00012 0.00000 0.02878 0.02867 2.37192 D55 0.73515 0.00007 0.00000 -0.01728 -0.01721 0.71795 D56 2.84262 0.00066 0.00000 0.00433 0.00432 2.84694 D57 -1.98246 0.00048 0.00000 -0.01031 -0.01027 -1.99273 D58 -1.08398 -0.00040 0.00000 -0.03342 -0.03341 -1.11739 D59 1.02349 0.00019 0.00000 -0.01182 -0.01188 1.01161 D60 2.48159 0.00001 0.00000 -0.02646 -0.02647 2.45512 D61 2.80311 -0.00067 0.00000 -0.02898 -0.02897 2.77414 D62 -1.37261 -0.00008 0.00000 -0.00737 -0.00744 -1.38005 D63 0.08550 -0.00026 0.00000 -0.02201 -0.02204 0.06346 D64 2.15842 -0.00030 0.00000 -0.01774 -0.01774 2.14068 D65 -2.26077 -0.00007 0.00000 -0.01849 -0.01856 -2.27933 D66 -0.40218 0.00034 0.00000 -0.01750 -0.01756 -0.41975 D67 -0.82054 -0.00012 0.00000 -0.00175 -0.00168 -0.82222 D68 1.17092 -0.00013 0.00000 0.00110 0.00117 1.17209 D69 -2.99518 -0.00014 0.00000 0.00304 0.00317 -2.99201 D70 -2.74664 0.00006 0.00000 0.00957 0.00951 -2.73713 D71 -0.75518 0.00005 0.00000 0.01242 0.01236 -0.74281 D72 1.36190 0.00005 0.00000 0.01436 0.01437 1.37627 D73 1.63023 -0.00018 0.00000 0.00735 0.00730 1.63753 D74 -2.66149 -0.00019 0.00000 0.01020 0.01015 -2.65134 D75 -0.54441 -0.00020 0.00000 0.01214 0.01215 -0.53226 D76 -0.17585 -0.00003 0.00000 0.00164 0.00168 -0.17416 D77 -2.28681 0.00036 0.00000 0.00519 0.00514 -2.28167 D78 1.95320 -0.00040 0.00000 -0.00352 -0.00363 1.94957 D79 -2.81744 -0.00026 0.00000 -0.00974 -0.00986 -2.82729 D80 -0.62599 -0.00006 0.00000 -0.00356 -0.00364 -0.62962 D81 1.35410 -0.00026 0.00000 -0.00551 -0.00570 1.34841 D82 1.29699 -0.00016 0.00000 -0.00491 -0.00493 1.29206 D83 -2.79475 0.00003 0.00000 0.00127 0.00129 -2.79346 D84 -0.81465 -0.00017 0.00000 -0.00068 -0.00077 -0.81543 D85 -0.68024 -0.00015 0.00000 -0.00764 -0.00766 -0.68790 D86 1.51121 0.00005 0.00000 -0.00145 -0.00144 1.50977 D87 -2.79189 -0.00015 0.00000 -0.00340 -0.00350 -2.79538 D88 1.51609 -0.00016 0.00000 -0.00985 -0.00992 1.50617 D89 -2.69105 -0.00044 0.00000 -0.02150 -0.02156 -2.71261 D90 -0.57786 -0.00064 0.00000 -0.01965 -0.01985 -0.59771 D91 -0.58129 0.00022 0.00000 -0.00343 -0.00341 -0.58469 D92 1.49476 -0.00005 0.00000 -0.01508 -0.01505 1.47971 D93 -2.67524 -0.00026 0.00000 -0.01323 -0.01334 -2.68858 D94 -2.73989 0.00005 0.00000 -0.00907 -0.00909 -2.74897 D95 -0.66384 -0.00023 0.00000 -0.02072 -0.02073 -0.68457 D96 1.44935 -0.00043 0.00000 -0.01887 -0.01901 1.43033 D97 1.82751 -0.00004 0.00000 0.01357 0.01354 1.84106 D98 -1.48703 0.00034 0.00000 0.02929 0.02940 -1.45763 D99 -0.19916 -0.00042 0.00000 0.00194 0.00185 -0.19731 D100 2.76948 -0.00004 0.00000 0.01766 0.01772 2.78719 D101 -2.32537 -0.00004 0.00000 0.01591 0.01580 -2.30958 D102 0.64327 0.00034 0.00000 0.03163 0.03166 0.67492 D103 3.06587 0.00140 0.00000 0.02426 0.02422 3.09009 D104 -0.00700 0.00101 0.00000 0.04406 0.04387 0.03687 D105 0.08230 0.00088 0.00000 0.00864 0.00860 0.09090 D106 -2.99057 0.00049 0.00000 0.02844 0.02824 -2.96233 D107 2.02140 -0.00084 0.00000 -0.03066 -0.03070 1.99070 D108 -3.06665 -0.00068 0.00000 -0.02665 -0.02671 -3.09336 D109 0.02472 -0.00081 0.00000 -0.04183 -0.04178 -0.01706 D110 -1.27586 -0.00048 0.00000 -0.01619 -0.01612 -1.29197 D111 -0.08073 -0.00031 0.00000 -0.01219 -0.01212 -0.09285 D112 3.01065 -0.00045 0.00000 -0.02736 -0.02719 2.98346 D113 0.72057 0.00036 0.00000 0.02112 0.02109 0.74166 D114 -2.41807 -0.00080 0.00000 -0.06198 -0.06235 -2.48042 D115 -2.48669 0.00068 0.00000 0.00172 0.00169 -2.48500 D116 0.65786 -0.00048 0.00000 -0.08139 -0.08175 0.57611 D117 0.47879 -0.00037 0.00000 -0.00619 -0.00622 0.47257 D118 -2.66607 0.00044 0.00000 0.06082 0.06086 -2.60521 D119 -0.73000 0.00010 0.00000 -0.00301 -0.00289 -0.73290 D120 2.40832 0.00091 0.00000 0.06399 0.06419 2.47251 D121 2.45976 0.00024 0.00000 0.01178 0.01187 2.47162 D122 -0.68511 0.00106 0.00000 0.07878 0.07895 -0.60615 D123 3.05184 -0.00106 0.00000 -0.02524 -0.02516 3.02667 D124 0.90760 -0.00079 0.00000 -0.02617 -0.02622 0.88139 D125 1.34371 -0.00075 0.00000 -0.02697 -0.02698 1.31673 D126 -1.18684 -0.00122 0.00000 -0.03264 -0.03271 -1.21955 D127 -0.09276 0.00012 0.00000 0.05921 0.05909 -0.03367 D128 -2.23700 0.00039 0.00000 0.05828 0.05804 -2.17896 D129 -1.80089 0.00043 0.00000 0.05748 0.05728 -1.74361 D130 1.95175 -0.00004 0.00000 0.05180 0.05155 2.00329 D131 -3.06227 0.00096 0.00000 0.02794 0.02798 -3.03429 D132 -0.33837 0.00047 0.00000 0.01938 0.01938 -0.31899 D133 0.47885 0.00069 0.00000 0.02329 0.02333 0.50219 D134 1.19385 0.00047 0.00000 0.01859 0.01855 1.21240 D135 0.08263 0.00014 0.00000 -0.03986 -0.03973 0.04291 D136 2.80653 -0.00036 0.00000 -0.04843 -0.04832 2.75821 D137 -2.65943 -0.00013 0.00000 -0.04451 -0.04437 -2.70380 D138 -1.94444 -0.00035 0.00000 -0.04922 -0.04915 -1.99359 Item Value Threshold Converged? Maximum Force 0.007588 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.085938 0.001800 NO RMS Displacement 0.022758 0.001200 NO Predicted change in Energy=-1.106993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:03:02 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 -2.856825 0.406946 0.838453 2 1 0 -3.128882 0.443140 1.927416 3 1 0 -3.594520 -0.340864 0.442410 4 6 0 -3.034385 1.809349 0.210113 5 1 0 -3.390729 1.587611 -0.830370 6 1 0 -3.830580 2.412030 0.721951 7 6 0 -1.740858 2.515292 0.080401 8 1 0 -1.286908 2.600109 1.103313 9 1 0 -1.859236 3.542848 -0.355110 10 6 0 -0.857349 1.597866 -0.738269 11 1 0 -0.796246 2.130316 -1.723109 12 1 0 -1.326590 0.594196 -0.945367 13 6 0 0.563464 1.415260 -0.291809 14 1 0 0.772426 2.427429 0.142384 15 1 0 0.605528 0.728041 0.604620 16 6 0 1.752612 1.300898 -1.208618 17 1 0 1.481426 0.565040 -2.012479 18 1 0 1.890385 2.291679 -1.717285 19 6 0 3.080144 0.939010 -0.695163 20 1 0 3.915006 1.197220 -1.399222 21 1 0 3.273100 1.375898 0.319728 22 6 0 2.829662 -0.510906 -0.542212 23 1 0 3.037424 -1.041485 -1.509448 24 1 0 3.475994 -1.028471 0.216390 25 6 0 1.392086 -0.442663 -0.157857 26 6 0 0.342609 -0.778515 -1.011926 27 6 0 0.963449 -0.210148 1.150024 28 6 0 -1.002378 -0.710374 -0.428106 29 1 0 0.480976 -1.146942 -2.011157 30 6 0 -0.487458 -0.236465 1.365704 31 1 0 1.631602 -0.077955 1.980382 32 6 0 -1.423573 0.379784 0.435813 33 1 0 -1.720044 -1.461484 -0.713979 34 1 0 -0.861362 -0.678170 2.274422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122615 1.742620 0.000000 4 C 1.546956 2.196495 2.234083 0.000000 5 H 2.112816 2.997292 2.319593 1.121941 0.000000 6 H 2.232070 2.412894 2.777102 1.122110 1.811860 7 C 2.503027 3.103528 3.424140 1.479321 2.100516 8 H 2.710120 2.953731 3.796206 2.115841 3.031557 9 H 3.500523 4.053408 4.327871 2.169210 2.528695 10 C 2.811094 3.687700 3.555950 2.384038 2.535074 11 H 3.711818 4.649095 4.315847 2.974833 2.796936 12 H 2.357689 3.394695 2.818469 2.393386 2.293636 13 C 3.740663 4.416265 4.572951 3.654004 3.994420 14 H 4.211689 4.726938 5.179158 3.857255 4.356995 15 H 3.485063 3.971999 4.336965 3.817568 4.332219 16 C 5.122164 5.865104 5.832075 5.018631 5.165194 17 H 5.193576 6.065688 5.710724 5.184666 5.116730 18 H 5.711393 6.472556 6.455908 5.310448 5.401157 19 C 6.154890 6.758388 6.890812 6.242153 6.504703 20 H 7.175613 7.826335 7.883546 7.159518 7.338240 21 H 6.227674 6.666339 7.080009 6.323311 6.765661 22 C 5.923244 6.520238 6.501423 6.351112 6.571154 23 H 6.507900 7.213839 6.948619 6.924667 6.978140 24 H 6.523188 6.979802 7.107465 7.101992 7.422363 25 C 4.446089 5.056892 5.023636 4.980020 5.239236 26 C 3.881442 4.709927 4.219907 4.426568 4.423723 27 C 3.882315 4.216431 4.614421 4.576513 5.110064 28 C 2.508297 3.376552 2.759264 3.299300 3.338678 29 H 4.655723 5.574207 4.824875 5.102103 4.884888 30 C 2.511149 2.784691 3.243024 3.465196 4.071729 31 H 4.656727 4.789212 5.454065 5.335467 5.991514 32 C 1.488982 2.266489 2.287441 2.165482 2.632825 33 H 2.682041 3.548152 2.471170 3.644143 3.478751 34 H 2.687257 2.553310 3.307596 3.895016 4.601216 6 7 8 9 10 6 H 0.000000 7 C 2.188421 0.000000 8 H 2.578968 1.122325 0.000000 9 H 2.514957 1.122299 1.828473 0.000000 10 C 3.411043 1.514094 2.140195 2.221159 0.000000 11 H 3.907028 2.071991 2.906908 2.235311 1.121226 12 H 3.514889 2.216852 2.867464 3.053960 1.127134 13 C 4.618321 2.580410 2.602712 3.224921 1.500461 14 H 4.639375 2.515584 2.279048 2.901259 2.029752 15 H 4.746435 2.995764 2.708256 3.862549 2.167938 16 C 6.011136 3.916715 4.033814 4.335927 2.668579 17 H 6.253471 4.308915 4.638247 4.772236 2.856608 18 H 6.220434 4.058030 4.259823 4.180981 2.998315 19 C 7.206671 5.131104 5.006487 5.594022 3.992468 20 H 8.122146 5.992946 5.940597 6.319337 4.834537 21 H 7.190107 5.147356 4.786061 5.611769 4.269571 22 C 7.382445 5.516809 5.415932 6.201104 4.251988 23 H 8.004711 6.165247 6.227967 6.806313 4.767614 24 H 8.091889 6.308114 6.052971 7.048989 5.156247 25 C 6.016608 4.315276 4.245706 5.147261 3.092020 26 C 5.531854 4.047614 4.306351 4.894252 2.676186 27 C 5.481038 3.985649 3.600532 4.931324 3.185886 28 C 4.367010 3.347963 3.658620 4.339290 2.333496 29 H 6.222996 4.766877 5.183216 5.496655 3.308372 30 C 4.313399 3.285602 2.958736 4.373349 2.815722 31 H 6.133442 4.659222 4.056967 5.545330 4.048990 32 C 3.163161 2.188009 2.322515 3.289428 1.784041 33 H 4.639005 4.055394 4.470647 5.019113 3.178750 34 H 4.558043 3.973089 3.507092 5.072197 3.775799 11 12 13 14 15 11 H 0.000000 12 H 1.801614 0.000000 13 C 2.099700 2.161848 0.000000 14 H 2.455418 2.991624 1.121015 0.000000 15 H 3.057723 2.480615 1.130320 1.769022 0.000000 16 C 2.729343 3.170207 1.505885 2.013714 2.220766 17 H 2.778780 3.004086 2.127495 2.935065 2.764593 18 H 2.691479 3.718364 2.135606 2.174081 3.080108 19 C 4.183573 4.427279 2.592911 2.870965 2.803153 20 H 4.813676 5.295654 3.536487 3.710226 3.897199 21 H 4.615400 4.834116 2.778067 2.718555 2.759860 22 C 4.638727 4.319515 2.984706 3.651671 2.792308 23 H 4.980262 4.694492 3.693064 4.460059 3.676224 24 H 5.656115 5.200725 3.835742 4.388394 3.387570 25 C 3.722772 3.014373 2.038733 2.951533 1.603306 26 C 3.203759 2.162172 2.319481 3.434421 2.225321 27 C 4.102340 3.206541 2.209257 2.829954 1.142703 28 C 3.128745 1.440338 2.643626 3.649821 2.391845 29 H 3.529120 2.726676 3.086720 4.183158 3.220770 30 C 3.903559 2.595224 2.565147 3.190635 1.644426 31 H 4.948410 4.214581 2.921209 3.223875 1.896096 32 C 2.849359 1.401084 2.355835 3.016846 2.065678 33 H 3.843536 2.105745 3.697065 4.697809 3.455576 34 H 4.885907 3.493192 3.605290 4.106043 2.630101 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.798796 0.000000 19 C 1.468652 2.105012 2.071224 0.000000 20 H 2.173253 2.588059 2.323380 1.122215 0.000000 21 H 2.157163 3.050701 2.626781 1.121654 1.843573 22 C 2.210604 2.266514 3.180805 1.479322 2.197757 23 H 2.688494 2.292399 3.531129 2.141786 2.407094 24 H 3.229033 3.389017 4.156518 2.204225 2.785074 25 C 2.067386 2.112598 3.186964 2.246611 3.255047 26 C 2.520071 2.025624 3.509876 3.247204 4.100677 27 C 2.910195 3.297066 3.916606 3.034086 4.146207 28 C 3.499198 3.210327 4.363757 4.411210 5.363082 29 H 2.872812 1.982873 3.727856 3.583115 4.202633 30 C 3.742798 3.991370 4.642248 4.284472 5.392770 31 H 3.476435 4.047090 4.399417 3.207964 4.273375 32 C 3.693339 3.803613 4.390158 4.677104 5.704032 33 H 4.464837 4.005286 5.303588 5.366986 6.268338 34 H 4.783423 5.041006 5.685581 5.193186 6.310820 21 22 23 24 25 21 H 0.000000 22 C 2.121228 0.000000 23 H 3.040587 1.122597 0.000000 24 H 2.415126 1.122985 1.780738 0.000000 25 C 2.659599 1.489635 2.211905 2.196794 0.000000 26 C 3.873316 2.545128 2.752946 3.374810 1.394142 27 C 2.922229 2.537099 3.473512 2.802536 1.395831 28 C 4.815755 3.838924 4.195108 4.535678 2.424491 29 H 4.426478 2.842300 2.607348 3.734453 2.181938 30 C 4.223219 3.836502 4.619454 4.202041 2.428259 31 H 2.750632 2.826000 3.883766 2.723405 2.182303 32 C 4.802547 4.454196 5.069964 5.102654 2.992790 33 H 5.835304 4.651121 4.841764 5.296404 3.321539 34 H 5.013362 4.645973 5.445200 4.813612 3.324074 26 27 28 29 30 26 C 0.000000 27 C 2.320023 0.000000 28 C 1.467813 2.570057 0.000000 29 H 1.073940 3.332181 2.212912 0.000000 30 C 2.576034 1.467086 1.925484 3.629053 0.000000 31 H 3.332596 1.073964 3.624724 4.289413 2.212096 32 C 2.560664 2.560466 1.453343 3.456278 1.456287 33 H 2.193116 3.498783 1.077466 2.574121 2.710170 34 H 3.501385 2.193912 2.706396 4.515286 1.077346 31 32 33 34 31 H 0.000000 32 C 3.453884 0.000000 33 H 4.517440 2.190932 0.000000 34 H 2.581005 2.194500 3.206471 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6624150 0.6032719 0.5273860 Leave Link 202 at Fri May 8 13:03:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 13:03:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 467.215494532 ECS= 6.235085991 EG= 0.754947967 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.205528491 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.2135577335 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:03:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:03:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:03:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:03:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.688431721796860 DIIS: error= 2.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.688431721796860 IErMin= 1 ErrMin= 2.78D-03 ErrMax= 2.78D-03 EMaxC= 1.00D-01 BMatC= 6.77D-04 BMatP= 6.77D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.47D-04 MaxDP=6.28D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.686049045962704 Delta-E= -0.002382675834 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.686049045962704 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 9.86D-05 BMatP= 6.77D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: -0.508D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.502D+00 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.44D-04 MaxDP=4.40D-03 DE=-2.38D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.685505848627486 Delta-E= -0.000543197335 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.685505848627486 IErMin= 3 ErrMin= 1.73D-04 ErrMax= 1.73D-04 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 9.86D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: 0.191D+00-0.690D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.190D+00-0.689D+00 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=1.76D-03 DE=-5.43D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.685456307190520 Delta-E= -0.000049541437 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.685456307190520 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 9.16D-07 BMatP= 5.00D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.381D-01 0.160D+00-0.566D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.380D-01 0.160D+00-0.565D+00 0.144D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.00D-05 MaxDP=1.38D-03 DE=-4.95D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.685441676209962 Delta-E= -0.000014630981 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.685441676209962 IErMin= 5 ErrMin= 7.16D-05 ErrMax= 7.16D-05 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 9.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-01 0.828D-01-0.950D-01-0.757D+00 0.179D+01 Coeff: -0.246D-01 0.828D-01-0.950D-01-0.757D+00 0.179D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.50D-03 DE=-1.46D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.685429947104126 Delta-E= -0.000011729106 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.685429947104126 IErMin= 6 ErrMin= 5.32D-05 ErrMax= 5.32D-05 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 4.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-01-0.945D-01 0.205D+00-0.353D-01-0.903D+00 0.180D+01 Coeff: 0.266D-01-0.945D-01 0.205D+00-0.353D-01-0.903D+00 0.180D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.14D-05 MaxDP=1.28D-03 DE=-1.17D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.685422346525456 Delta-E= -0.000007600579 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.685422346525456 IErMin= 7 ErrMin= 4.54D-05 ErrMax= 4.54D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-02-0.141D-01 0.204D-01 0.100D+00-0.314D+00-0.306D+00 Coeff-Com: 0.151D+01 Coeff: 0.430D-02-0.141D-01 0.204D-01 0.100D+00-0.314D+00-0.306D+00 Coeff: 0.151D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.79D-05 MaxDP=1.13D-03 DE=-7.60D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.685417453421792 Delta-E= -0.000004893104 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.685417453421792 IErMin= 8 ErrMin= 3.79D-05 ErrMax= 3.79D-05 EMaxC= 1.00D-01 BMatC= 9.56D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.886D-02-0.344D-01 0.975D-01 0.819D-03-0.447D+00 Coeff-Com: -0.647D-01 0.144D+01 Coeff: -0.177D-02 0.886D-02-0.344D-01 0.975D-01 0.819D-03-0.447D+00 Coeff: -0.647D-01 0.144D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.28D-05 MaxDP=1.08D-03 DE=-4.89D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.685414027810225 Delta-E= -0.000003425612 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.685414027810225 IErMin= 9 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 9.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.115D-01-0.301D-01 0.570D-01 0.874D-02-0.390D-01 Coeff-Com: -0.463D+00 0.223D+00 0.123D+01 Coeff: -0.286D-02 0.115D-01-0.301D-01 0.570D-01 0.874D-02-0.390D-01 Coeff: -0.463D+00 0.223D+00 0.123D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.73D-05 MaxDP=8.74D-04 DE=-3.43D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.685412022468313 Delta-E= -0.000002005342 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.685412022468313 IErMin=10 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.545D-02-0.159D-01-0.265D-02 0.773D-01-0.360D-01 Coeff-Com: -0.347D-01-0.473D+00 0.713D-01 0.141D+01 Coeff: -0.129D-02 0.545D-02-0.159D-01-0.265D-02 0.773D-01-0.360D-01 Coeff: -0.347D-01-0.473D+00 0.713D-01 0.141D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=9.00D-04 DE=-2.01D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.685410655528472 Delta-E= -0.000001366940 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.685410655528472 IErMin=11 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.401D-02-0.966D-02-0.959D-02 0.602D-01-0.330D-01 Coeff-Com: 0.248D-01-0.115D+00-0.378D+00 0.386D+00 0.107D+01 Coeff: -0.101D-02 0.401D-02-0.966D-02-0.959D-02 0.602D-01-0.330D-01 Coeff: 0.248D-01-0.115D+00-0.378D+00 0.386D+00 0.107D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=5.14D-04 DE=-1.37D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.685410136742235 Delta-E= -0.000000518786 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.685410136742235 IErMin=12 ErrMin= 7.32D-06 ErrMax= 7.32D-06 EMaxC= 1.00D-01 BMatC= 8.23D-09 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.563D-03-0.204D-02 0.594D-02-0.658D-02 0.109D-01 Coeff-Com: 0.104D-01 0.187D-01-0.367D-01-0.404D+00 0.191D-01 0.138D+01 Coeff: -0.193D-03 0.563D-03-0.204D-02 0.594D-02-0.658D-02 0.109D-01 Coeff: 0.104D-01 0.187D-01-0.367D-01-0.404D+00 0.191D-01 0.138D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=4.98D-04 DE=-5.19D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.685409893683755 Delta-E= -0.000000243058 Rises=F Damp=F DIIS: error= 5.35D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.685409893683755 IErMin=13 ErrMin= 5.35D-06 ErrMax= 5.35D-06 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 8.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.387D-03-0.558D-04-0.203D-02 0.423D-02 0.135D-01 Coeff-Com: -0.174D-01 0.106D-01-0.123D-01-0.232D-01-0.284D+00 0.342D+00 Coeff-Com: 0.969D+00 Coeff: 0.119D-03-0.387D-03-0.558D-04-0.203D-02 0.423D-02 0.135D-01 Coeff: -0.174D-01 0.106D-01-0.123D-01-0.232D-01-0.284D+00 0.342D+00 Coeff: 0.969D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.45D-04 DE=-2.43D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.685409853274337 Delta-E= -0.000000040409 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.685409853274337 IErMin=14 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 4.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-04 0.614D-05 0.490D-03-0.582D-03-0.268D-02-0.942D-03 Coeff-Com: 0.944D-02 0.122D-01 0.916D-02-0.575D-02 0.337D-01-0.261D+00 Coeff-Com: -0.127D+00 0.133D+01 Coeff: -0.176D-04 0.614D-05 0.490D-03-0.582D-03-0.268D-02-0.942D-03 Coeff: 0.944D-02 0.122D-01 0.916D-02-0.575D-02 0.337D-01-0.261D+00 Coeff: -0.127D+00 0.133D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=6.47D-05 DE=-4.04D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.685409845405161 Delta-E= -0.000000007869 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.685409845405161 IErMin=15 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 6.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-04-0.203D-03 0.381D-03-0.103D-02 0.121D-02 0.637D-03 Coeff-Com: -0.213D-02 0.146D-02-0.129D-02 0.209D-02-0.151D-01 0.551D-01 Coeff-Com: -0.164D-01-0.355D+00 0.133D+01 Coeff: 0.633D-04-0.203D-03 0.381D-03-0.103D-02 0.121D-02 0.637D-03 Coeff: -0.213D-02 0.146D-02-0.129D-02 0.209D-02-0.151D-01 0.551D-01 Coeff: -0.164D-01-0.355D+00 0.133D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.47D-07 MaxDP=7.70D-06 DE=-7.87D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.685409844477022 Delta-E= -0.000000000928 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.685409844477022 IErMin=16 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04-0.399D-04-0.512D-05 0.904D-03-0.214D-02 0.189D-02 Coeff-Com: -0.284D-03-0.645D-03 0.195D-03 0.256D-02 0.197D-02-0.146D-01 Coeff-Com: 0.166D-01 0.238D-01-0.502D+00 0.147D+01 Coeff: 0.143D-04-0.399D-04-0.512D-05 0.904D-03-0.214D-02 0.189D-02 Coeff: -0.284D-03-0.645D-03 0.195D-03 0.256D-02 0.197D-02-0.146D-01 Coeff: 0.166D-01 0.238D-01-0.502D+00 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=3.92D-06 DE=-9.28D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.685409844235778 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.685409844235778 IErMin=17 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 4.56D-12 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-05 0.226D-04-0.812D-04-0.184D-06 0.245D-03-0.381D-03 Coeff-Com: -0.484D-03 0.507D-03-0.140D-03-0.136D-02-0.197D-02 0.888D-02 Coeff-Com: -0.885D-02-0.235D-01 0.330D+00-0.130D+01 0.200D+01 Coeff: -0.535D-05 0.226D-04-0.812D-04-0.184D-06 0.245D-03-0.381D-03 Coeff: -0.484D-03 0.507D-03-0.140D-03-0.136D-02-0.197D-02 0.888D-02 Coeff: -0.885D-02-0.235D-01 0.330D+00-0.130D+01 0.200D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=3.51D-06 DE=-2.41D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.685409844145966 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.685409844145966 IErMin=18 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 4.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-05 0.226D-04-0.119D-03 0.652D-03-0.110D-02 0.931D-03 Coeff-Com: -0.237D-03-0.714D-04 0.163D-03 0.482D-03 0.241D-03-0.198D-02 Coeff-Com: 0.310D-02 0.450D-02-0.112D+00 0.540D+00-0.121D+01 0.178D+01 Coeff: -0.371D-05 0.226D-04-0.119D-03 0.652D-03-0.110D-02 0.931D-03 Coeff: -0.237D-03-0.714D-04 0.163D-03 0.482D-03 0.241D-03-0.198D-02 Coeff: 0.310D-02 0.450D-02-0.112D+00 0.540D+00-0.121D+01 0.178D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.55D-06 DE=-8.98D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.685409844117771 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.685409844117771 IErMin=19 ErrMin= 5.31D-08 ErrMax= 5.31D-08 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-05 0.273D-04-0.392D-04-0.729D-04 0.195D-03-0.201D-03 Coeff-Com: 0.996D-04-0.639D-05-0.323D-06 0.100D-03 0.406D-03-0.716D-03 Coeff-Com: -0.892D-03 0.312D-02-0.225D-02-0.288D-01 0.200D+00-0.958D+00 Coeff-Com: 0.179D+01 Coeff: -0.842D-05 0.273D-04-0.392D-04-0.729D-04 0.195D-03-0.201D-03 Coeff: 0.996D-04-0.639D-05-0.323D-06 0.100D-03 0.406D-03-0.716D-03 Coeff: -0.892D-03 0.312D-02-0.225D-02-0.288D-01 0.200D+00-0.958D+00 Coeff: 0.179D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.25D-06 DE=-2.82D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.685409844106175 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.685409844106175 IErMin=20 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 2.14D-13 BMatP= 5.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-06 0.582D-05-0.470D-04 0.198D-03-0.294D-03 0.260D-03 Coeff-Com: -0.168D-03-0.396D-04 0.233D-04 0.258D-03-0.320D-03 0.501D-03 Coeff-Com: -0.218D-03-0.278D-02 0.128D-01-0.457D-01 0.104D+00-0.865D-01 Coeff-Com: -0.707D+00 0.172D+01 Coeff: -0.313D-06 0.582D-05-0.470D-04 0.198D-03-0.294D-03 0.260D-03 Coeff: -0.168D-03-0.396D-04 0.233D-04 0.258D-03-0.320D-03 0.501D-03 Coeff: -0.218D-03-0.278D-02 0.128D-01-0.457D-01 0.104D+00-0.865D-01 Coeff: -0.707D+00 0.172D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=1.10D-06 DE=-1.16D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.685409844098672 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.685409844098672 IErMin=20 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 7.13D-14 BMatP= 2.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-06-0.608D-05 0.276D-04-0.170D-04-0.529D-04 0.250D-04 Coeff-Com: -0.645D-04 0.122D-03 0.364D-04-0.647D-04-0.146D-04-0.448D-03 Coeff-Com: 0.248D-03 0.468D-02-0.276D-01 0.627D-01-0.991D-02-0.126D+00 Coeff-Com: -0.375D+00 0.147D+01 Coeff: 0.611D-06-0.608D-05 0.276D-04-0.170D-04-0.529D-04 0.250D-04 Coeff: -0.645D-04 0.122D-03 0.364D-04-0.647D-04-0.146D-04-0.448D-03 Coeff: 0.248D-03 0.468D-02-0.276D-01 0.627D-01-0.991D-02-0.126D+00 Coeff: -0.375D+00 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=6.61D-07 DE=-7.50D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.685409844098899 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.685409844098672 IErMin=20 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 7.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-05-0.674D-05 0.142D-05 0.219D-04-0.293D-04 0.114D-04 Coeff-Com: -0.127D-04-0.272D-04-0.461D-04 0.174D-03 0.599D-04-0.712D-03 Coeff-Com: 0.273D-02-0.860D-02 0.143D-01-0.123D-01 0.595D-01-0.157D+00 Coeff-Com: -0.280D+00 0.138D+01 Coeff: 0.189D-05-0.674D-05 0.142D-05 0.219D-04-0.293D-04 0.114D-04 Coeff: -0.127D-04-0.272D-04-0.461D-04 0.174D-03 0.599D-04-0.712D-03 Coeff: 0.273D-02-0.860D-02 0.143D-01-0.123D-01 0.595D-01-0.157D+00 Coeff: -0.280D+00 0.138D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=3.31D-07 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.685409844097762 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.40D-09 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.685409844097762 IErMin=20 ErrMin= 5.40D-09 ErrMax= 5.40D-09 EMaxC= 1.00D-01 BMatC= 2.51D-15 BMatP= 1.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-2.52D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.52D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.52D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.52D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.52D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.839D-06 0.848D-05 0.443D-05-0.518D-04-0.369D-04 0.182D-03 Coeff-Com: -0.755D-03 0.263D-02-0.513D-02 0.114D-01-0.960D-02 0.221D-01 Coeff-Com: -0.391D-01-0.292D+00 0.131D+01 Coeff: 0.839D-06 0.848D-05 0.443D-05-0.518D-04-0.369D-04 0.182D-03 Coeff: -0.755D-03 0.263D-02-0.513D-02 0.114D-01-0.960D-02 0.221D-01 Coeff: -0.391D-01-0.292D+00 0.131D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.47D-09 MaxDP=9.99D-08 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 24 Pass 2 IDiag 1: RMSDP=6.47D-09 MaxDP=9.99D-08 DE=-1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.685409844098 A.U. after 24 cycles Convg = 0.6474D-08 -V/T = 1.0055 KE=-1.253095500781D+02 PE=-9.223066788193D+02 EE= 4.980880810080D+02 Leave Link 502 at Fri May 8 13:03:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:03:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 13:03:05 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5917798716 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:03:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.744D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 13:03:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:03:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.906570415939 Leave Link 401 at Fri May 8 13:03:06 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:03:08 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000159 CU -0.000262 UV -0.000235 TOTAL -230.569025 ITN= 1 MaxIt= 64 E= -230.5683691032 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5693322558 DE=-9.63D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5693454534 DE=-1.32D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5693121716 DE= 3.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5692861172 DE= 2.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5692682618 DE= 1.79D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5692568446 DE= 1.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5692497736 DE= 7.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5692453983 DE= 4.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5692427423 DE= 2.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5692411210 DE= 1.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5692401402 DE= 9.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5692395436 DE= 5.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5692391817 DE= 3.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5692389609 DE= 2.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5692388261 DE= 1.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5692387433 DE= 8.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5692386922 DE= 5.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5692386605 DE= 3.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5692386406 DE= 1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5692386281 DE= 1.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5692386202 DE= 7.94D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5699948253 ( 1) 0.8503581 ( 3)-0.2409228 ( 2) 0.2144150 ( 13)-0.1599106 ( 9)-0.1525926 ( 4) 0.1464580 ( 31)-0.1397284 ( 64) 0.1069241 ( 36) 0.0840709 ( 17) 0.0760040 ( 30)-0.0708973 ( 69)-0.0679656 ( 101)-0.0646578 ( 43)-0.0623124 ( 41) 0.0547238 ( 73) 0.0505864 ( 23) 0.0500422 ( 67) 0.0407918 ( 6)-0.0385985 ( 57)-0.0384801 ( 78)-0.0374571 ( 105)-0.0363815 ( 62)-0.0344024 ( 42)-0.0343599 ( 33) 0.0342934 ( 20) 0.0342195 ( 48)-0.0317230 ( 38)-0.0313576 ( 84) 0.0301797 ( 60)-0.0295016 ( 50)-0.0271485 ( 47)-0.0245703 ( 34)-0.0245076 ( 46) 0.0239250 ( 14)-0.0233891 ( 88) 0.0232486 ( 90)-0.0227457 ( 29)-0.0226415 ( 135) 0.0226073 ( 85) 0.0218435 ( 160) 0.0218026 ( 142)-0.0216619 ( 53)-0.0215794 ( 93) 0.0212959 ( 171) 0.0208912 ( 40)-0.0202694 ( 126)-0.0198996 ( 110) 0.0198934 ( 152) 0.0195907 ( 10)-0.0188476 ( ( 2) EIGENVALUE -230.5692386151 ( 4) 0.8670940 ( 6)-0.2334897 ( 20) 0.1985857 ( 47)-0.1472294 ( 1)-0.1434918 ( 24) 0.1089145 ( 5)-0.1024426 ( 22) 0.0973299 ( 37) 0.0950055 ( 58) 0.0806913 ( 21)-0.0763050 ( 137)-0.0756896 ( 113) 0.0717255 ( 7)-0.0706488 ( 71)-0.0665645 ( 70)-0.0634803 ( 106) 0.0548482 ( 76) 0.0508905 ( 19)-0.0492739 ( 45) 0.0445821 ( 3) 0.0408596 ( 26) 0.0388094 ( 2)-0.0358479 ( 99)-0.0357690 ( 28) 0.0322709 ( 107)-0.0317209 ( 39)-0.0298243 ( 32)-0.0288016 ( 13) 0.0271780 ( 66) 0.0265333 ( 9) 0.0261140 ( 154)-0.0256467 ( 166)-0.0248298 ( 56) 0.0243091 ( 125)-0.0235682 ( 31) 0.0234782 ( 68) 0.0233042 ( 63) 0.0232285 ( 72)-0.0220081 ( 149) 0.0211040 ( 108)-0.0205146 ( 52)-0.0194760 ( 103) 0.0189884 ( 64)-0.0184555 ( 173)-0.0177068 ( 86)-0.0174392 ( 102)-0.0170867 ( 124) 0.0170848 ( 150) 0.0170459 ( 132) 0.0168925 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191901D+01 2 -0.260705D-02 0.997891D+00 3 0.352005D-02 -0.727899D-01 0.183673D+01 4 -0.703730D-01 0.340710D+00 -0.383573D+00 0.101493D+01 5 -0.138992D-01 -0.342093D+00 0.104557D+00 0.513075D-01 0.137630D+00 6 0.112350D-02 0.325657D-01 0.679587D-01 -0.274125D-01 0.883663D-03 6 6 0.938077D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193797D+01 2 0.260703D-02 0.181614D+01 3 -0.352004D-02 0.727899D-01 0.175628D+01 4 0.703730D-01 -0.340710D+00 0.383573D+00 0.269257D+00 5 0.138991D-01 0.342093D+00 -0.104557D+00 -0.513075D-01 0.148829D+00 6 -0.112354D-02 -0.325657D-01 -0.679587D-01 0.274125D-01 -0.883645D-03 6 6 0.715269D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192849D+01 2 -0.955802D-08 0.140702D+01 3 0.225682D-08 0.375663D-08 0.179650D+01 4 -0.229091D-07 -0.258806D-07 0.418292D-07 0.642094D+00 5 -0.784193D-08 0.391269D-07 0.201360D-07 0.668711D-08 0.143229D+00 6 -0.184746D-07 -0.437911D-08 0.337035D-08 -0.418963D-08 0.901263D-08 6 6 0.826673D-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 Fri May 8 13:05:48 2009, MaxMem= 157286400 cpu: 156.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:05:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:05:49 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 34. State 2 State 1 Energy difference= -0.0007562 Derivative Coupling 0.0007241653 0.0012467429 0.0033469497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002919256 0.0002807969 0.0008598520 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0114054487 0.0144726072 0.0465774203 -0.0571673525 -0.0100530973 -0.0075655699 0.0336409058 -0.0047729194 -0.0355362983 0.0474670111 -0.0147711227 -0.0583055519 0.0013112965 -0.0088287392 0.0032785950 -0.0532184952 0.0156793721 -0.0063270147 -0.0014461050 0.0058991815 -0.0002283648 0.0176237198 -0.0058397803 0.0523294574 -0.0027795393 0.0064352894 -0.0028297919 0.0021470192 0.0002516689 0.0044003171 Unscaled Gradient Difference -0.0021395374 0.0010004184 -0.0023958774 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001327605 -0.0001598712 -0.0006641048 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0209456618 0.0048371154 -0.0322737313 0.0074463009 -0.0007240046 0.0183932476 -0.0562932612 -0.0053302708 0.0343702963 -0.0240178490 0.0395722023 -0.0711077221 -0.0028315720 -0.0048500684 0.0023102106 0.0960100550 0.0645314848 0.0678783897 -0.0014216664 -0.0155577269 0.0029239871 0.0126160086 -0.1171985679 -0.0109279654 -0.0081839971 0.0095634796 -0.0215145414 -0.0003715801 0.0243158092 0.0130078111 Gradient of iOther State 0.0010030158 -0.0048820702 0.0022862619 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0034181353 -0.0040476701 0.0012644796 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0140752878 -0.0056927323 0.0137528532 0.0100750620 0.0034713170 -0.0141410824 0.0412121625 0.0049694295 -0.0209841980 0.0082550915 -0.0303275685 0.0831683066 0.0020599810 0.0073558217 -0.0032868235 -0.0718799357 -0.0626785724 -0.0597610727 0.0016328440 0.0134514559 -0.0026481506 -0.0181349550 0.1115426209 -0.0067023287 0.0084126820 -0.0105950508 0.0203341278 -0.0001293710 -0.0225669808 -0.0132823732 Gradient of iVec State. -0.0011365216 -0.0038816518 -0.0001096154 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0035508958 -0.0042075413 0.0006003748 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0068703740 -0.0008556168 -0.0185208781 0.0175213629 0.0027473125 0.0042521651 -0.0150810987 -0.0003608413 0.0133860983 -0.0157627575 0.0092446338 0.0120605844 -0.0007715911 0.0025057534 -0.0009766128 0.0241301193 0.0018529124 0.0081173171 0.0002111775 -0.0021062710 0.0002758365 -0.0055189464 -0.0056559471 -0.0176302941 0.0002286849 -0.0010315712 -0.0011804135 -0.0005009511 0.0017488284 -0.0002745621 The angle between DerCp and UGrDif has cos=-0.222 and it is: 1.795 rad or :102.84 degrees. The length**2 of DerCp is:0.0206 and GrDif is:0.0472 But the length of DerCp is:0.1437 and GrDif is:0.2172 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1437) and UGrDif(L=0.2172) is 102.84 degs Angle of Force (L=0.0520) and UGrDif(L=0.2172) is 57.95 degs Angle of Force (L=0.0520) and DerCp (L=0.1437) is 158.11 degs Projected Gradient of iVec State. -0.0007386643 -0.0035792302 0.0011172690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0036299966 -0.0041079696 0.0009195373 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0016456458 0.0032084045 -0.0015343311 -0.0007003018 -0.0002909612 0.0004189796 -0.0001186440 -0.0013960690 -0.0003698590 0.0008236080 0.0014616733 -0.0000961581 -0.0001363167 0.0001816907 -0.0001551409 -0.0001079986 0.0014134288 0.0006242217 -0.0001182646 0.0009819123 -0.0000333295 -0.0011193652 0.0021165459 -0.0006148545 0.0000406938 0.0001701086 -0.0002951652 0.0001909025 -0.0001595342 0.0000188308 Projected Ivec Gradient: RMS= 0.00086 MAX= 0.00411 Leave Link 1003 at Fri May 8 13:06:42 2009, MaxMem= 157286400 cpu: 53.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.024130119 RMS 0.005144874 Leave Link 716 at Fri May 8 13:06:42 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:06:43 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.391152174 ECS= 2.206691820 EG= 0.231309078 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.829153072 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 120.1135749071 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:06:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:06:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:06:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:06:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.218263953864877 DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.218263953864877 IErMin= 1 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.73D-04 MaxDP=5.67D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.217468129768605 Delta-E= -0.000795824096 Rises=F Damp=F DIIS: error= 7.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.217468129768605 IErMin= 2 ErrMin= 7.84D-04 ErrMax= 7.84D-04 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.84D-03 Coeff-Com: -0.551D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.547D+00 0.155D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.31D-04 MaxDP=3.99D-03 DE=-7.96D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.217255264356524 Delta-E= -0.000212865412 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.217255264356524 IErMin= 3 ErrMin= 1.90D-04 ErrMax= 1.90D-04 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 3.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.288D+00-0.957D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.287D+00-0.955D+00 0.167D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=1.19D-03 DE=-2.13D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.217238074145001 Delta-E= -0.000017190212 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.217238074145001 IErMin= 4 ErrMin= 3.42D-05 ErrMax= 3.42D-05 EMaxC= 1.00D-01 BMatC= 9.33D-08 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D+00 0.482D+00-0.962D+00 0.162D+01 Coeff: -0.140D+00 0.482D+00-0.962D+00 0.162D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.94D-05 MaxDP=2.78D-04 DE=-1.72D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.217237170338350 Delta-E= -0.000000903807 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.217237170338350 IErMin= 5 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 8.96D-09 BMatP= 9.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-01-0.151D+00 0.312D+00-0.716D+00 0.151D+01 Coeff: 0.435D-01-0.151D+00 0.312D+00-0.716D+00 0.151D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=1.04D-04 DE=-9.04D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.217237054293548 Delta-E= -0.000000116045 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.217237054293548 IErMin= 6 ErrMin= 6.60D-06 ErrMax= 6.60D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 8.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.221D-01-0.525D-01 0.208D+00-0.895D+00 0.172D+01 Coeff: -0.611D-02 0.221D-01-0.525D-01 0.208D+00-0.895D+00 0.172D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=7.92D-05 DE=-1.16D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.217237009077081 Delta-E= -0.000000045216 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.217237009077081 IErMin= 7 ErrMin= 4.98D-06 ErrMax= 4.98D-06 EMaxC= 1.00D-01 BMatC= 9.71D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-02-0.777D-02 0.216D-01-0.125D+00 0.709D+00-0.184D+01 Coeff-Com: 0.224D+01 Coeff: 0.197D-02-0.777D-02 0.216D-01-0.125D+00 0.709D+00-0.184D+01 Coeff: 0.224D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=8.41D-05 DE=-4.52D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.217236977991206 Delta-E= -0.000000031086 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.217236977991206 IErMin= 8 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 9.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-03 0.130D-02-0.662D-02 0.852D-01-0.639D+00 0.191D+01 Coeff-Com: -0.352D+01 0.316D+01 Coeff: -0.190D-03 0.130D-02-0.662D-02 0.852D-01-0.639D+00 0.191D+01 Coeff: -0.352D+01 0.316D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=1.32D-04 DE=-3.11D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.217236950288694 Delta-E= -0.000000027703 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.217236950288694 IErMin= 9 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.453D-02 0.110D-01-0.392D-01 0.182D+00-0.437D+00 Coeff-Com: 0.924D+00-0.158D+01 0.194D+01 Coeff: 0.122D-02-0.453D-02 0.110D-01-0.392D-01 0.182D+00-0.437D+00 Coeff: 0.924D+00-0.158D+01 0.194D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=8.64D-05 DE=-2.77D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.217236943578953 Delta-E= -0.000000006710 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.217236943578953 IErMin=10 ErrMin= 5.04D-07 ErrMax= 5.04D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-03 0.291D-02-0.622D-02 0.242D-01-0.117D+00 0.281D+00 Coeff-Com: -0.333D+00 0.247D+00-0.390D+00 0.129D+01 Coeff: -0.834D-03 0.291D-02-0.622D-02 0.242D-01-0.117D+00 0.281D+00 Coeff: -0.333D+00 0.247D+00-0.390D+00 0.129D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=1.77D-05 DE=-6.71D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.217236943234099 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.217236943234099 IErMin=11 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-04 0.315D-03-0.457D-03-0.413D-02 0.367D-01-0.107D+00 Coeff-Com: 0.133D+00-0.889D-01 0.940D-01-0.489D+00 0.143D+01 Coeff: -0.971D-04 0.315D-03-0.457D-03-0.413D-02 0.367D-01-0.107D+00 Coeff: 0.133D+00-0.889D-01 0.940D-01-0.489D+00 0.143D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.22D-07 MaxDP=4.89D-06 DE=-3.45D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.217236943205009 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.217236943205009 IErMin=12 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-04 0.173D-03-0.415D-03 0.273D-02-0.156D-01 0.401D-01 Coeff-Com: -0.435D-01 0.286D-01-0.411D-01 0.176D+00-0.643D+00 0.150D+01 Coeff: -0.486D-04 0.173D-03-0.415D-03 0.273D-02-0.156D-01 0.401D-01 Coeff: -0.435D-01 0.286D-01-0.411D-01 0.176D+00-0.643D+00 0.150D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=9.76D-07 DE=-2.91D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.217236943202906 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.94D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.217236943202906 IErMin=13 ErrMin= 1.94D-08 ErrMax= 1.94D-08 EMaxC= 1.00D-01 BMatC= 2.03D-14 BMatP= 1.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.376D-04-0.463D-04-0.820D-03 0.666D-02-0.186D-01 Coeff-Com: 0.215D-01-0.141D-01 0.185D-01-0.789D-01 0.295D+00-0.865D+00 Coeff-Com: 0.164D+01 Coeff: -0.114D-04 0.376D-04-0.463D-04-0.820D-03 0.666D-02-0.186D-01 Coeff: 0.215D-01-0.141D-01 0.185D-01-0.789D-01 0.295D+00-0.865D+00 Coeff: 0.164D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=2.72D-07 DE=-2.10D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.217236943202607 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.44D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.217236943202607 IErMin=14 ErrMin= 6.44D-09 ErrMax= 6.44D-09 EMaxC= 1.00D-01 BMatC= 2.28D-15 BMatP= 2.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-05 0.858D-05-0.290D-04 0.482D-03-0.333D-02 0.903D-02 Coeff-Com: -0.102D-01 0.626D-02-0.884D-02 0.395D-01-0.150D+00 0.463D+00 Coeff-Com: -0.113D+01 0.178D+01 Coeff: -0.242D-05 0.858D-05-0.290D-04 0.482D-03-0.333D-02 0.903D-02 Coeff: -0.102D-01 0.626D-02-0.884D-02 0.395D-01-0.150D+00 0.463D+00 Coeff: -0.113D+01 0.178D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.14D-07 DE=-2.98D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.217236943202479 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.58D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.217236943202479 IErMin=15 ErrMin= 1.58D-09 ErrMax= 1.58D-09 EMaxC= 1.00D-01 BMatC= 1.69D-16 BMatP= 2.28D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-05 0.364D-05-0.359D-05-0.138D-03 0.109D-02-0.302D-02 Coeff-Com: 0.337D-02-0.189D-02 0.286D-02-0.135D-01 0.519D-01-0.163D+00 Coeff-Com: 0.430D+00-0.896D+00 0.159D+01 Coeff: -0.105D-05 0.364D-05-0.359D-05-0.138D-03 0.109D-02-0.302D-02 Coeff: 0.337D-02-0.189D-02 0.286D-02-0.135D-01 0.519D-01-0.163D+00 Coeff: 0.430D+00-0.896D+00 0.159D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=2.97D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=3.82D-09 MaxDP=2.97D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.217236943202 A.U. after 16 cycles Convg = 0.3823D-08 -V/T = 1.0044 KE=-4.943475066466D+01 PE=-1.698908683884D+02 EE= 9.942928108909D+01 Leave Link 502 at Fri May 8 13:06:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:06:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.217236943202 ONIOM: gridpoint 2 method: high system: model energy: -230.569238615103 ONIOM: gridpoint 3 method: low system: real energy: 0.685409844098 ONIOM: extrapolated energy = -230.101065714208 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=0.1441) and UGrDif(L=0.2170) is 103.02 degs Angle of Force (L=0.0518) and UGrDif(L=0.2170) is 57.14 degs Angle of Force (L=0.0518) and DerCp (L=0.1441) is 158.66 degs Conical Intersection: SCoef= 0.00696866 EDif= -0.00075621 (' Scaled Projected Gradient of iVec State. ') -0.0005434638 -0.0025890039 0.0007955416 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0026277907 -0.0029746616 0.0006620636 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007697866 0.0020710189 -0.0015308446 -0.0005561229 -0.0002758162 0.0005254594 -0.0004641188 -0.0014139144 -0.0001309118 0.0006143497 0.0016879466 -0.0003442482 -0.0001529827 0.0001738328 -0.0001496668 0.0004734543 0.0017081308 0.0009768372 -0.0001227009 0.0008927817 -0.0000182225 -0.0012962420 0.0005515053 -0.0004640300 0.0000047969 0.0002061022 -0.0003978967 0.0001850261 -0.0000379222 0.0000759188 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:06:46 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 0.000543464 0.002589004 -0.000795542 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 -0.002627791 0.002974662 -0.000662064 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000769787 -0.002071019 0.001530845 26 6 0.000556123 0.000275816 -0.000525459 27 6 0.000464119 0.001413914 0.000130912 28 6 -0.000614350 -0.001687947 0.000344248 29 1 0.000152983 -0.000173833 0.000149667 30 6 -0.000473454 -0.001708131 -0.000976837 31 1 0.000122701 -0.000892782 0.000018222 32 6 0.001296242 -0.000551505 0.000464030 33 1 -0.000004797 -0.000206102 0.000397897 34 1 -0.000185026 0.000037922 -0.000075919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974662 RMS 0.000662092 Leave Link 716 at Fri May 8 13:06:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001666061 RMS 0.000333811 Search for a local minimum. Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00474 0.00501 0.00710 0.00945 0.00977 Eigenvalues --- 0.01122 0.01224 0.01469 0.01506 0.01609 Eigenvalues --- 0.01901 0.01924 0.02168 0.02498 0.02606 Eigenvalues --- 0.03383 0.03487 0.03825 0.03989 0.04010 Eigenvalues --- 0.04110 0.04131 0.04568 0.04948 0.04973 Eigenvalues --- 0.05166 0.05530 0.05729 0.06180 0.06294 Eigenvalues --- 0.06328 0.06542 0.06616 0.07019 0.07189 Eigenvalues --- 0.07409 0.07526 0.07893 0.08114 0.08203 Eigenvalues --- 0.08470 0.09590 0.09712 0.09915 0.10403 Eigenvalues --- 0.11379 0.11577 0.12335 0.12433 0.14063 Eigenvalues --- 0.15199 0.15460 0.15905 0.15976 0.16006 Eigenvalues --- 0.16072 0.17163 0.18148 0.20156 0.21359 Eigenvalues --- 0.22407 0.23130 0.24164 0.25009 0.26341 Eigenvalues --- 0.27930 0.28064 0.29489 0.30188 0.30705 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31440 0.31461 0.31666 Eigenvalues --- 0.32343 0.32966 0.33498 0.35379 0.36454 Eigenvalues --- 0.36628 0.36724 0.36823 0.38988 0.44132 Eigenvalues --- 0.499321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 59.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02151255 RMS(Int)= 0.00018674 Iteration 2 RMS(Cart)= 0.00029679 RMS(Int)= 0.00007473 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12143 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.92332 -0.00064 0.00000 -0.00474 -0.00462 2.91870 R4 2.81377 -0.00018 0.00000 -0.01791 -0.01785 2.79592 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.79551 -0.00067 0.00000 -0.00753 -0.00753 2.78798 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.86122 -0.00014 0.00000 -0.00273 -0.00282 2.85841 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.12997 0.00012 0.00000 0.00140 0.00144 2.13142 R13 2.83546 -0.00093 0.00000 -0.01150 -0.01168 2.82378 R14 3.37135 0.00021 0.00000 0.00548 0.00534 3.37668 R15 2.64767 0.00021 0.00000 -0.00158 -0.00166 2.64600 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.13600 0.00040 0.00000 0.00447 0.00443 2.14042 R18 2.84571 -0.00079 0.00000 -0.00931 -0.00946 2.83625 R19 2.15940 0.00043 0.00000 0.00341 0.00333 2.16273 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.77535 -0.00083 0.00000 -0.01077 -0.01085 2.76450 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.79551 -0.00063 0.00000 -0.00345 -0.00339 2.79212 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.81500 -0.00167 0.00000 -0.00556 -0.00541 2.80959 R29 2.63455 -0.00044 0.00000 0.00480 0.00483 2.63938 R30 2.63774 -0.00082 0.00000 0.00026 0.00028 2.63802 R31 2.77377 0.00025 0.00000 -0.00711 -0.00699 2.76678 R32 2.02945 -0.00006 0.00000 -0.00016 -0.00016 2.02929 R33 2.77239 0.00027 0.00000 -0.00193 -0.00182 2.77057 R34 2.02950 -0.00002 0.00000 -0.00011 -0.00011 2.02939 R35 2.74642 0.00080 0.00000 -0.00049 -0.00040 2.74602 R36 2.03612 0.00004 0.00000 0.00073 0.00073 2.03685 R37 2.75198 0.00001 0.00000 -0.00012 -0.00007 2.75192 R38 2.03589 -0.00002 0.00000 0.00016 0.00016 2.03605 A1 1.77661 0.00017 0.00000 -0.00317 -0.00320 1.77341 A2 1.91435 -0.00028 0.00000 -0.00160 -0.00161 1.91275 A3 2.08977 -0.00015 0.00000 -0.00234 -0.00232 2.08745 A4 1.96619 -0.00032 0.00000 -0.00396 -0.00395 1.96223 A5 2.12348 -0.00020 0.00000 -0.00425 -0.00433 2.11916 A6 1.58798 0.00073 0.00000 0.01677 0.01677 1.60475 A7 1.80696 -0.00001 0.00000 0.00163 0.00161 1.80857 A8 1.96392 0.00010 0.00000 0.00130 0.00136 1.96528 A9 1.94751 -0.00014 0.00000 -0.00640 -0.00647 1.94104 A10 1.87948 -0.00002 0.00000 0.00113 0.00112 1.88060 A11 1.86578 0.00004 0.00000 0.00198 0.00205 1.86783 A12 1.98682 0.00003 0.00000 0.00085 0.00082 1.98764 A13 1.88580 0.00017 0.00000 0.00049 0.00045 1.88625 A14 1.95921 -0.00015 0.00000 0.00107 0.00112 1.96033 A15 1.84263 -0.00003 0.00000 -0.00380 -0.00384 1.83879 A16 1.90408 -0.00001 0.00000 0.00053 0.00053 1.90461 A17 1.87819 -0.00004 0.00000 0.00066 0.00062 1.87881 A18 1.98942 0.00007 0.00000 0.00096 0.00101 1.99043 A19 1.79157 -0.00028 0.00000 -0.00436 -0.00435 1.78722 A20 1.97792 0.00040 0.00000 0.00822 0.00829 1.98621 A21 2.05489 -0.00034 0.00000 -0.01111 -0.01119 2.04370 A22 1.44312 0.00031 0.00000 0.01181 0.01182 1.45494 A23 1.85893 0.00005 0.00000 0.00063 0.00061 1.85954 A24 1.84164 0.00019 0.00000 0.00022 0.00025 1.84189 A25 2.73781 0.00004 0.00000 -0.00021 -0.00025 2.73756 A26 1.91826 -0.00001 0.00000 0.00590 0.00585 1.92412 A27 1.59242 -0.00014 0.00000 -0.00161 -0.00162 1.59080 A28 1.75369 0.00000 0.00000 -0.00147 -0.00150 1.75218 A29 1.92326 0.00019 0.00000 0.00276 0.00272 1.92597 A30 2.18443 -0.00054 0.00000 -0.01297 -0.01302 2.17141 A31 1.80785 0.00005 0.00000 -0.00052 -0.00052 1.80733 A32 1.72863 0.00001 0.00000 -0.00350 -0.00350 1.72513 A33 1.99027 0.00032 0.00000 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-2.70380 0.00014 0.00000 -0.02160 -0.02152 -2.72532 D138 -1.99359 0.00040 0.00000 -0.02080 -0.02076 -2.01435 Item Value Threshold Converged? Maximum Force 0.001666 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.085023 0.001800 NO RMS Displacement 0.021550 0.001200 NO Predicted change in Energy=-3.019421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:06:46 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 -2.841459 0.427159 0.843571 2 1 0 -3.104681 0.482641 1.933892 3 1 0 -3.591463 -0.318861 0.467787 4 6 0 -3.018984 1.818299 0.196481 5 1 0 -3.374700 1.583548 -0.841357 6 1 0 -3.813427 2.430049 0.700224 7 6 0 -1.724785 2.513770 0.062386 8 1 0 -1.272482 2.607952 1.085209 9 1 0 -1.835010 3.536451 -0.386533 10 6 0 -0.849101 1.578783 -0.741945 11 1 0 -0.780802 2.103576 -1.730415 12 1 0 -1.320635 0.574215 -0.943560 13 6 0 0.562250 1.404711 -0.282960 14 1 0 0.756845 2.415738 0.160473 15 1 0 0.602914 0.710467 0.611075 16 6 0 1.748143 1.322512 -1.199221 17 1 0 1.486669 0.597359 -2.015924 18 1 0 1.877380 2.323475 -1.689872 19 6 0 3.070093 0.964087 -0.685324 20 1 0 3.906566 1.234920 -1.382697 21 1 0 3.258112 1.383852 0.337688 22 6 0 2.814057 -0.485702 -0.560231 23 1 0 3.018830 -0.996493 -1.538693 24 1 0 3.471785 -1.014894 0.180339 25 6 0 1.383362 -0.456776 -0.156798 26 6 0 0.330050 -0.809139 -1.003641 27 6 0 0.959009 -0.232001 1.153988 28 6 0 -1.009314 -0.738099 -0.416533 29 1 0 0.470019 -1.191604 -1.997269 30 6 0 -0.491355 -0.265122 1.365790 31 1 0 1.630199 -0.115810 1.984216 32 6 0 -1.420257 0.363700 0.437139 33 1 0 -1.739408 -1.474729 -0.709973 34 1 0 -0.868447 -0.682519 2.284727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122615 1.740353 0.000000 4 C 1.544510 2.193154 2.229079 0.000000 5 H 2.112005 2.997818 2.319483 1.121940 0.000000 6 H 2.230883 2.411774 2.767634 1.122110 1.812599 7 C 2.492220 3.087415 3.416524 1.475335 2.098638 8 H 2.697394 2.931580 3.784853 2.112737 3.029914 9 H 3.491962 4.040074 4.321854 2.166506 2.528110 10 C 2.794565 3.667325 3.547542 2.376217 2.527559 11 H 3.698931 4.631953 4.312784 2.967115 2.790906 12 H 2.351249 3.386878 2.818891 2.394124 2.290934 13 C 3.716170 4.383039 4.559348 3.636779 3.980372 14 H 4.167597 4.668325 5.145897 3.822972 4.331958 15 H 3.463816 3.943097 4.321209 3.810161 4.323568 16 C 5.102853 5.837096 5.829616 4.991923 5.141958 17 H 5.190220 6.057616 5.726754 5.165884 5.097557 18 H 5.681707 6.429718 6.445594 5.271425 5.371388 19 C 6.129621 6.724575 6.881275 6.211612 6.476374 20 H 7.151544 7.792514 7.877751 7.127228 7.309679 21 H 6.194833 6.621570 7.059238 6.293697 6.739749 22 C 5.898207 6.495368 6.489634 6.317073 6.531580 23 H 6.484209 7.193336 6.941263 6.883974 6.929655 24 H 6.509720 6.969037 7.103278 7.082184 7.393924 25 C 4.430710 5.039446 5.015776 4.968040 5.222135 26 C 3.872867 4.700551 4.217077 4.422641 4.413214 27 C 3.869679 4.199113 4.602740 4.576569 5.104768 28 C 2.510467 3.377169 2.761390 3.309038 3.341492 29 H 4.653671 5.570961 4.830509 5.103450 4.880519 30 C 2.504986 2.776934 3.227997 3.478051 4.074648 31 H 4.646678 4.772816 5.441190 5.343378 5.993388 32 C 1.479537 2.256480 2.276174 2.174788 2.634849 33 H 2.691690 3.561642 2.480576 3.647329 3.470518 34 H 2.683485 2.545865 3.293681 3.903802 4.603125 6 7 8 9 10 6 H 0.000000 7 C 2.185467 0.000000 8 H 2.576094 1.122326 0.000000 9 H 2.513821 1.122299 1.828818 0.000000 10 C 3.404663 1.512604 2.139376 2.220540 0.000000 11 H 3.900179 2.067244 2.902392 2.229463 1.121225 12 H 3.515701 2.221967 2.873031 3.057728 1.127896 13 C 4.600491 2.565114 2.585714 3.209657 1.494282 14 H 4.602055 2.485502 2.238358 2.876269 2.023342 15 H 4.740144 2.995187 2.709679 3.863273 2.166329 16 C 5.980434 3.882265 3.999394 4.289636 2.649614 17 H 6.231150 4.278487 4.612204 4.725118 2.835849 18 H 6.173265 4.010264 4.207569 4.117262 2.981079 19 C 7.172978 5.094256 4.969410 5.546744 3.967510 20 H 8.084873 5.952800 5.899009 6.265387 4.810942 21 H 7.157696 5.116813 4.752209 5.576565 4.251212 22 C 7.349415 5.475909 5.383119 6.149936 4.208782 23 H 7.964526 6.114515 6.188073 6.740536 4.714631 24 H 8.075408 6.282494 6.037539 7.014140 5.123263 25 C 6.006234 4.304969 4.241302 5.133864 3.077301 26 C 5.528462 4.049751 4.313689 4.894125 2.676014 27 C 5.483480 3.991692 3.612425 4.937710 3.184770 28 C 4.375769 3.363914 3.677029 4.353671 2.345102 29 H 6.224206 4.773798 5.193708 5.501103 3.315262 30 C 4.329328 3.307938 2.990558 4.396363 2.823210 31 H 6.145169 4.675901 4.080766 5.564813 4.055925 32 C 3.172739 2.203628 2.340619 3.304059 1.786864 33 H 4.640851 4.062619 4.484303 5.022517 3.180818 34 H 4.568548 3.986023 3.525519 5.086215 3.778174 11 12 13 14 15 11 H 0.000000 12 H 1.802638 0.000000 13 C 2.094595 2.161336 0.000000 14 H 2.457084 2.987645 1.121015 0.000000 15 H 3.055814 2.476993 1.132664 1.770505 0.000000 16 C 2.699592 3.169024 1.500877 2.006636 2.227851 17 H 2.737085 3.005239 2.123566 2.928456 2.773976 18 H 2.667571 3.720779 2.133798 2.165154 3.085518 19 C 4.149704 4.415561 2.577852 2.858982 2.798561 20 H 4.779842 5.287060 3.524584 3.700871 3.894136 21 H 4.594332 4.823073 2.766462 2.711555 2.752865 22 C 4.582217 4.285563 2.953164 3.629035 2.773434 23 H 4.907586 4.653200 3.657517 4.432501 3.656757 24 H 5.608952 5.172592 3.812418 4.374990 3.375326 25 C 3.703414 2.998923 2.038449 2.957114 1.600370 26 C 3.200953 2.154539 2.339750 3.455018 2.234047 27 C 4.098981 3.201011 2.213835 2.835219 1.144467 28 C 3.139048 1.448050 2.660694 3.660457 2.398666 29 H 3.534682 2.726695 3.112590 4.213198 3.230943 30 C 3.909092 2.593317 2.572316 3.193400 1.648877 31 H 4.953493 4.213720 2.931312 3.239988 1.903567 32 C 2.852080 1.400204 2.352144 3.004526 2.060029 33 H 3.842459 2.104306 3.710949 4.703689 3.465071 34 H 4.887880 3.493665 3.605058 4.093070 2.628007 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.799568 0.000000 19 C 1.462911 2.100528 2.068724 0.000000 20 H 2.167976 2.581348 2.323124 1.122215 0.000000 21 H 2.155425 3.048946 2.626845 1.121654 1.844559 22 C 2.194110 2.248115 3.169374 1.477529 2.197855 23 H 2.666021 2.261776 3.513966 2.138864 2.406577 24 H 3.215213 3.370996 4.145423 2.197065 2.773766 25 C 2.094177 2.139678 3.213124 2.267874 3.275854 26 C 2.567718 2.083440 3.560676 3.279251 4.136825 27 C 2.928623 3.318826 3.932099 3.044728 4.156286 28 C 3.530197 3.251374 4.396320 4.428458 5.384436 29 H 2.931085 2.057744 3.798807 3.623339 4.251537 30 C 3.757023 4.011540 4.652829 4.289748 5.398705 31 H 3.495276 4.065751 4.417028 3.219614 4.282805 32 C 3.692662 3.810818 4.386263 4.667293 5.696127 33 H 4.497436 4.050509 5.335514 5.392562 6.298553 34 H 4.796310 5.067569 5.689728 5.200443 6.318806 21 22 23 24 25 21 H 0.000000 22 C 2.121009 0.000000 23 H 3.040412 1.122598 0.000000 24 H 2.413380 1.122984 1.777801 0.000000 25 C 2.673409 1.486770 2.208096 2.187846 0.000000 26 C 3.896399 2.543918 2.747894 3.363725 1.396699 27 C 2.926295 2.538526 3.475319 2.806235 1.395979 28 C 4.825189 3.834387 4.189506 4.529141 2.423118 29 H 4.456283 2.838642 2.597075 3.712654 2.182086 30 C 4.223105 3.831967 4.614361 4.204038 2.422720 31 H 2.758649 2.830645 3.887774 2.730158 2.182001 32 C 4.789336 4.432341 5.045744 5.089061 2.980976 33 H 5.851862 4.662042 4.853485 5.306659 3.330754 34 H 5.008926 4.657613 5.461506 4.834929 3.329061 26 27 28 29 30 26 C 0.000000 27 C 2.320354 0.000000 28 C 1.464117 2.568456 0.000000 29 H 1.073856 3.330221 2.211972 0.000000 30 C 2.566100 1.466123 1.915376 3.618395 0.000000 31 H 3.331424 1.073906 3.621860 4.284341 2.214890 32 C 2.552445 2.555316 1.453132 3.452312 1.456252 33 H 2.193606 3.507161 1.077853 2.572714 2.707319 34 H 3.502255 2.195708 2.705501 4.515102 1.077433 31 32 33 34 31 H 0.000000 32 C 3.453789 0.000000 33 H 4.523225 2.190330 0.000000 34 H 2.579670 2.193775 3.217825 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6426224 0.6087725 0.5294930 Leave Link 202 at Fri May 8 13:06:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 13:06:50 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= 467.447031295 ECS= 6.250215397 EG= 0.749871384 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.447118076 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.4551473191 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:06:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:06:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:06:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:06:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.673594538728025 DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.673594538728025 IErMin= 1 ErrMin= 2.54D-03 ErrMax= 2.54D-03 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 5.42D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.66D-04 MaxDP=5.10D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.671727007475170 Delta-E= -0.001867531253 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.671727007475170 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 7.71D-05 BMatP= 5.42D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: -0.507D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.501D+00 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.78D-04 MaxDP=3.80D-03 DE=-1.87D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.671323017366035 Delta-E= -0.000403990109 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.671323017366035 IErMin= 3 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 7.71D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: 0.185D+00-0.665D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.185D+00-0.664D+00 0.148D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.19D-03 DE=-4.04D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.671294490491050 Delta-E= -0.000028526875 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.671294490491050 IErMin= 4 ErrMin= 6.89D-05 ErrMax= 6.89D-05 EMaxC= 1.00D-01 BMatC= 4.66D-07 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-01 0.263D+00-0.750D+00 0.156D+01 Coeff: -0.690D-01 0.263D+00-0.750D+00 0.156D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.51D-05 MaxDP=9.01D-04 DE=-2.85D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.671287079276340 Delta-E= -0.000007411215 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.671287079276340 IErMin= 5 ErrMin= 4.78D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 4.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.859D-02 0.246D-01 0.228D-01-0.822D+00 0.178D+01 Coeff: -0.859D-02 0.246D-01 0.228D-01-0.822D+00 0.178D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=9.17D-04 DE=-7.41D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.671282017698445 Delta-E= -0.000005061578 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.671282017698445 IErMin= 6 ErrMin= 3.48D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-01-0.106D+00 0.248D+00-0.110D+00-0.964D+00 0.190D+01 Coeff: 0.292D-01-0.106D+00 0.248D+00-0.110D+00-0.964D+00 0.190D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=8.52D-04 DE=-5.06D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.671278807417707 Delta-E= -0.000003210281 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.671278807417707 IErMin= 7 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 9.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-03 0.329D-02-0.160D-01 0.997D-01-0.159D+00-0.372D+00 Coeff-Com: 0.144D+01 Coeff: -0.669D-03 0.329D-02-0.160D-01 0.997D-01-0.159D+00-0.372D+00 Coeff: 0.144D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=5.93D-04 DE=-3.21D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.671277314287750 Delta-E= -0.000001493130 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.671277314287750 IErMin= 8 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 5.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.722D-02-0.220D-01 0.491D-01 0.168D-01-0.256D+00 Coeff-Com: -0.281D+00 0.149D+01 Coeff: -0.170D-02 0.722D-02-0.220D-01 0.491D-01 0.168D-01-0.256D+00 Coeff: -0.281D+00 0.149D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=5.68D-04 DE=-1.49D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.671276252140274 Delta-E= -0.000001062147 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.671276252140274 IErMin= 9 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 3.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-03 0.278D-02-0.977D-02 0.161D-01 0.477D-02 0.555D-01 Coeff-Com: -0.413D+00-0.366D-01 0.138D+01 Coeff: -0.553D-03 0.278D-02-0.977D-02 0.161D-01 0.477D-02 0.555D-01 Coeff: -0.413D+00-0.366D-01 0.138D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=4.70D-04 DE=-1.06D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.671275577850338 Delta-E= -0.000000674290 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.671275577850338 IErMin=10 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.606D-03 0.672D-03 0.344D-03-0.408D-02 0.856D-01 Coeff-Com: -0.580D-01-0.484D+00-0.401D-01 0.150D+01 Coeff: 0.183D-03-0.606D-03 0.672D-03 0.344D-03-0.408D-02 0.856D-01 Coeff: -0.580D-01-0.484D+00-0.401D-01 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=4.91D-04 DE=-6.74D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.671275062218797 Delta-E= -0.000000515632 Rises=F Damp=F DIIS: error= 8.79D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.671275062218797 IErMin=11 ErrMin= 8.79D-06 ErrMax= 8.79D-06 EMaxC= 1.00D-01 BMatC= 9.04D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-03 0.226D-02-0.599D-02 0.358D-02-0.275D-02 0.531D-01 Coeff-Com: -0.522D-01-0.647D-01-0.328D+00 0.171D+00 0.122D+01 Coeff: -0.562D-03 0.226D-02-0.599D-02 0.358D-02-0.275D-02 0.531D-01 Coeff: -0.522D-01-0.647D-01-0.328D+00 0.171D+00 0.122D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=3.46D-04 DE=-5.16D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.671274806906354 Delta-E= -0.000000255312 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.671274806906354 IErMin=12 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 9.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-03-0.298D-02 0.536D-02 0.109D-01-0.507D-01 0.812D-01 Coeff-Com: -0.525D-01 0.166D-01-0.294D-01-0.374D+00 0.291D-02 0.139D+01 Coeff: 0.851D-03-0.298D-02 0.536D-02 0.109D-01-0.507D-01 0.812D-01 Coeff: -0.525D-01 0.166D-01-0.294D-01-0.374D+00 0.291D-02 0.139D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=3.40D-04 DE=-2.55D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.671274662198698 Delta-E= -0.000000144708 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.671274662198698 IErMin=13 ErrMin= 5.24D-06 ErrMax= 5.24D-06 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.232D-02 0.444D-02 0.564D-02-0.352D-01 0.598D-01 Coeff-Com: -0.521D-01 0.315D-02 0.397D-02 0.121D+00-0.460D+00 0.241D+00 Coeff-Com: 0.111D+01 Coeff: 0.681D-03-0.232D-02 0.444D-02 0.564D-02-0.352D-01 0.598D-01 Coeff: -0.521D-01 0.315D-02 0.397D-02 0.121D+00-0.460D+00 0.241D+00 Coeff: 0.111D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.54D-06 MaxDP=1.27D-04 DE=-1.45D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.671274625621550 Delta-E= -0.000000036577 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.671274625621550 IErMin=14 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 6.54D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-04 0.125D-03-0.851D-03 0.313D-02-0.516D-02 0.193D-02 Coeff-Com: 0.513D-02 0.136D-01 0.130D-01-0.672D-01 0.795D-01-0.282D+00 Coeff-Com: -0.159D+00 0.140D+01 Coeff: -0.215D-04 0.125D-03-0.851D-03 0.313D-02-0.516D-02 0.193D-02 Coeff: 0.513D-02 0.136D-01 0.130D-01-0.672D-01 0.795D-01-0.282D+00 Coeff: -0.159D+00 0.140D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=1.11D-04 DE=-3.66D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.671274609851594 Delta-E= -0.000000015770 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.671274609851594 IErMin=15 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 6.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.782D-03 0.997D-03 0.385D-02-0.135D-01 0.142D-01 Coeff-Com: -0.120D-01 0.835D-02 0.168D-01 0.601D-02-0.289D-01-0.297D-01 Coeff-Com: -0.175D+00 0.198D+00 0.101D+01 Coeff: 0.249D-03-0.782D-03 0.997D-03 0.385D-02-0.135D-01 0.142D-01 Coeff: -0.120D-01 0.835D-02 0.168D-01 0.601D-02-0.289D-01-0.297D-01 Coeff: -0.175D+00 0.198D+00 0.101D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=2.46D-05 DE=-1.58D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.671274606239422 Delta-E= -0.000000003612 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.671274606239422 IErMin=16 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 3.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-06 0.267D-04-0.246D-03 0.285D-02-0.696D-02 0.443D-02 Coeff-Com: 0.200D-02-0.185D-02 0.811D-03 0.170D-01-0.993D-02 0.233D-01 Coeff-Com: 0.668D-01-0.375D+00-0.284D+00 0.156D+01 Coeff: 0.554D-06 0.267D-04-0.246D-03 0.285D-02-0.696D-02 0.443D-02 Coeff: 0.200D-02-0.185D-02 0.811D-03 0.170D-01-0.993D-02 0.233D-01 Coeff: 0.668D-01-0.375D+00-0.284D+00 0.156D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.93D-05 DE=-3.61D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.671274603802772 Delta-E= -0.000000002437 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.671274603802772 IErMin=17 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-05 0.180D-04-0.376D-03 0.197D-02-0.309D-02 0.342D-02 Coeff-Com: -0.545D-02 0.299D-02 0.268D-02-0.302D-02-0.908D-02-0.192D-02 Coeff-Com: -0.408D-01 0.161D+00 0.169D+00-0.151D+01 0.224D+01 Coeff: 0.265D-05 0.180D-04-0.376D-03 0.197D-02-0.309D-02 0.342D-02 Coeff: -0.545D-02 0.299D-02 0.268D-02-0.302D-02-0.908D-02-0.192D-02 Coeff: -0.408D-01 0.161D+00 0.169D+00-0.151D+01 0.224D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=2.16D-05 DE=-2.44D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.671274602359176 Delta-E= -0.000000001444 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.671274602359176 IErMin=18 ErrMin= 2.81D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 4.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-04 0.195D-03-0.550D-03 0.110D-02-0.678D-03-0.334D-03 Coeff-Com: -0.375D-03-0.161D-02 0.416D-02-0.728D-03 0.420D-02-0.620D-02 Coeff-Com: -0.478D-04-0.432D-02-0.465D-01 0.144D+00-0.575D+00 0.148D+01 Coeff: -0.518D-04 0.195D-03-0.550D-03 0.110D-02-0.678D-03-0.334D-03 Coeff: -0.375D-03-0.161D-02 0.416D-02-0.728D-03 0.420D-02-0.620D-02 Coeff: -0.478D-04-0.432D-02-0.465D-01 0.144D+00-0.575D+00 0.148D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.82D-07 MaxDP=1.12D-05 DE=-1.44D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.671274602068138 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.671274602068138 IErMin=19 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.245D-04 0.123D-04 0.128D-03-0.443D-03 0.862D-03 Coeff-Com: -0.859D-03 0.215D-03 0.176D-04 0.604D-03-0.107D-02 0.814D-03 Coeff-Com: 0.570D-03-0.165D-02 0.106D-01-0.633D-02-0.366D-01-0.340D+00 Coeff-Com: 0.137D+01 Coeff: 0.106D-04-0.245D-04 0.123D-04 0.128D-03-0.443D-03 0.862D-03 Coeff: -0.859D-03 0.215D-03 0.176D-04 0.604D-03-0.107D-02 0.814D-03 Coeff: 0.570D-03-0.165D-02 0.106D-01-0.633D-02-0.366D-01-0.340D+00 Coeff: 0.137D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=4.85D-06 DE=-2.91D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.671274602023573 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 5.05D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.671274602023573 IErMin=20 ErrMin= 5.05D-08 ErrMax= 5.05D-08 EMaxC= 1.00D-01 BMatC= 3.61D-13 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-05 0.112D-04-0.285D-04 0.702D-04-0.805D-06-0.249D-03 Coeff-Com: 0.380D-03-0.159D-03-0.192D-04-0.654D-03 0.971D-03 0.239D-03 Coeff-Com: -0.200D-02 0.379D-02-0.904D-02 0.214D-01 0.317D-02 0.231D-02 Coeff-Com: -0.374D+00 0.135D+01 Coeff: -0.366D-05 0.112D-04-0.285D-04 0.702D-04-0.805D-06-0.249D-03 Coeff: 0.380D-03-0.159D-03-0.192D-04-0.654D-03 0.971D-03 0.239D-03 Coeff: -0.200D-02 0.379D-02-0.904D-02 0.214D-01 0.317D-02 0.231D-02 Coeff: -0.374D+00 0.135D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=9.99D-07 DE=-4.46D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.671274602020276 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.671274602020276 IErMin=20 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 5.81D-14 BMatP= 3.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-06 0.795D-05-0.551D-04 0.848D-04-0.584D-05-0.540D-04 Coeff-Com: 0.309D-04 0.128D-04 0.108D-03-0.706D-04 0.114D-03 0.656D-03 Coeff-Com: -0.121D-02 0.136D-02-0.112D-02-0.229D-02 0.522D-02 0.665D-01 Coeff-Com: -0.583D+00 0.151D+01 Coeff: -0.240D-06 0.795D-05-0.551D-04 0.848D-04-0.584D-05-0.540D-04 Coeff: 0.309D-04 0.128D-04 0.108D-03-0.706D-04 0.114D-03 0.656D-03 Coeff: -0.121D-02 0.136D-02-0.112D-02-0.229D-02 0.522D-02 0.665D-01 Coeff: -0.583D+00 0.151D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=3.96D-07 DE=-3.30D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.671274602020617 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.671274602020276 IErMin=20 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 9.08D-15 BMatP= 5.81D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.03D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.05D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.06D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.06D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.07D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.342D-04-0.692D-05-0.155D-04 0.512D-04-0.182D-04-0.394D-03 Coeff-Com: 0.803D-03-0.727D-03 0.295D-03 0.139D-02-0.161D-02-0.301D-01 Coeff-Com: 0.231D+00-0.917D+00 0.172D+01 Coeff: -0.342D-04-0.692D-05-0.155D-04 0.512D-04-0.182D-04-0.394D-03 Coeff: 0.803D-03-0.727D-03 0.295D-03 0.139D-02-0.161D-02-0.301D-01 Coeff: 0.231D+00-0.917D+00 0.172D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.67D-07 DE= 3.41D-13 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.671274602019366 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.56D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.671274602019366 IErMin=16 ErrMin= 2.56D-09 ErrMax= 2.56D-09 EMaxC= 1.00D-01 BMatC= 9.02D-16 BMatP= 9.08D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.83D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.205D-04 0.216D-04-0.309D-04-0.120D-04 0.119D-03-0.218D-03 Coeff-Com: 0.209D-03-0.343D-03 0.193D-04 0.519D-03 0.926D-02-0.643D-01 Coeff-Com: 0.285D+00-0.766D+00 0.154D+01 Coeff: 0.205D-04 0.216D-04-0.309D-04-0.120D-04 0.119D-03-0.218D-03 Coeff: 0.209D-03-0.343D-03 0.193D-04 0.519D-03 0.926D-02-0.643D-01 Coeff: 0.285D+00-0.766D+00 0.154D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=4.58D-08 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 24 Pass 2 IDiag 1: RMSDP=3.79D-09 MaxDP=4.58D-08 DE=-1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.671274602019 A.U. after 24 cycles Convg = 0.3794D-08 -V/T = 1.0054 KE=-1.253349306609D+02 PE=-9.227385639098D+02 EE= 4.982896218536D+02 Leave Link 502 at Fri May 8 13:06:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:06:51 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 13:06:51 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 203.8139914626 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:06:52 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 Fri May 8 13:06:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:06:52 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= -230.906980239042 Leave Link 401 at Fri May 8 13:06:53 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:06:57 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000088 CU -0.000123 UV -0.000116 TOTAL -230.568947 ITN= 1 MaxIt= 64 E= -230.5686202031 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5691694923 DE=-5.49D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5692756795 DE=-1.06D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5693068258 DE=-3.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5693192935 DE=-1.25D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5693254095 DE=-6.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5693288276 DE=-3.42D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5693308301 DE=-2.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5693320660 DE=-1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5693328395 DE=-7.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5693333337 DE=-4.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5693336510 DE=-3.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5693338569 DE=-2.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5693339908 DE=-1.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5693340785 DE=-8.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5693341361 DE=-5.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5693341742 DE=-3.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5693341994 DE=-2.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5693342161 DE=-1.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5693342273 DE=-1.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5693342348 DE=-7.51D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5699137843 ( 4) 0.7225750 ( 1)-0.4942419 ( 6)-0.1961621 ( 20) 0.1611134 ( 3) 0.1406716 ( 2)-0.1244115 ( 47)-0.1214894 ( 24) 0.0925223 ( 13) 0.0890092 ( 9) 0.0867378 ( 5)-0.0838749 ( 22) 0.0787006 ( 31) 0.0783996 ( 37) 0.0767215 ( 58) 0.0665119 ( 21)-0.0645232 ( 137)-0.0617295 ( 64)-0.0615858 ( 113) 0.0603400 ( 7)-0.0562899 ( 71)-0.0554631 ( 70)-0.0530472 ( 36)-0.0490039 ( 106) 0.0453105 ( 76) 0.0442995 ( 17)-0.0428866 ( 19)-0.0418440 ( 30) 0.0410264 ( 69) 0.0402478 ( 45) 0.0369421 ( 101) 0.0367853 ( 43) 0.0365767 ( 26) 0.0325350 ( 41)-0.0310850 ( 99)-0.0305906 ( 73)-0.0298115 ( 23)-0.0281558 ( 28) 0.0274474 ( 107)-0.0265658 ( 39)-0.0252526 ( 32)-0.0234673 ( 67)-0.0228416 ( 57) 0.0224138 ( 66) 0.0221087 ( 154)-0.0214910 ( 33)-0.0214389 ( 105) 0.0210891 ( 56) 0.0209405 ( 78) 0.0204844 ( 166)-0.0199952 ( ( 2) EIGENVALUE -230.5693342399 ( 1) 0.7074956 ( 4) 0.5042798 ( 3)-0.2020560 ( 2) 0.1817150 ( 6)-0.1334726 ( 13)-0.1305829 ( 9)-0.1240978 ( 20) 0.1139216 ( 31)-0.1132791 ( 64) 0.0877920 ( 47)-0.0847473 ( 36) 0.0715836 ( 24) 0.0648572 ( 17) 0.0623494 ( 30)-0.0609090 ( 69)-0.0574634 ( 5)-0.0569174 ( 22) 0.0538305 ( 37) 0.0535596 ( 101)-0.0527004 ( 43)-0.0524562 ( 58) 0.0464711 ( 41) 0.0457772 ( 21)-0.0440915 ( 137)-0.0430980 ( 73) 0.0426516 ( 113) 0.0420482 ( 23) 0.0402896 ( 7)-0.0397373 ( 71)-0.0386596 ( 70)-0.0370527 ( 67) 0.0328677 ( 57)-0.0327121 ( 106) 0.0313328 ( 76) 0.0308657 ( 105)-0.0300296 ( 33) 0.0298196 ( 78)-0.0294554 ( 42)-0.0292855 ( 19)-0.0283878 ( 62)-0.0275307 ( 38)-0.0266095 ( 48)-0.0260092 ( 45) 0.0259009 ( 84) 0.0253598 ( 60)-0.0250254 ( 50)-0.0231343 ( 26) 0.0224439 ( 99)-0.0213219 ( 46) 0.0205924 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193232D+01 2 0.896657D-02 0.155957D+01 3 -0.168939D-02 0.213852D+00 0.178089D+01 4 0.275849D-01 -0.976624D+00 0.145023D+00 0.507692D+00 5 0.385186D-01 0.122054D+00 -0.291935D+00 -0.141670D+00 0.140503D+00 6 -0.497367D-03 -0.953052D-01 -0.249429D-01 0.110946D-01 -0.176696D-02 6 6 0.790273D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192577D+01 2 -0.896661D-02 0.125999D+01 3 0.168936D-02 -0.213852D+00 0.181162D+01 4 -0.275849D-01 0.976624D+00 -0.145023D+00 0.779991D+00 5 -0.385186D-01 -0.122054D+00 0.291935D+00 0.141670D+00 0.135602D+00 6 0.497262D-03 0.953052D-01 0.249429D-01 -0.110946D-01 0.176700D-02 6 6 0.870381D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192904D+01 2 -0.158765D-07 0.140978D+01 3 -0.160860D-07 -0.975663D-08 0.179625D+01 4 -0.121004D-07 -0.804684D-07 0.909624D-08 0.643841D+00 5 0.863742D-08 0.491336D-07 0.420971D-07 0.920591D-08 0.138053D+00 6 -0.521347D-07 -0.305724D-08 0.178336D-08 -0.509400D-08 0.180440D-07 6 6 0.830327D-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 Fri May 8 13:09:33 2009, MaxMem= 157286400 cpu: 155.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:09:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:09:33 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0005795 Derivative Coupling -0.0003474188 0.0011154555 0.0012443478 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002483793 0.0002008964 0.0002692451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005897528 0.0107083380 0.0173333665 -0.0341143427 -0.0068798994 0.0024601457 -0.0003508813 -0.0052654772 -0.0094217843 0.0211973001 0.0056122274 -0.0656310223 -0.0002382317 -0.0073963690 0.0031018021 0.0039885360 0.0358503448 0.0229904380 -0.0015114670 -0.0021270217 0.0009376351 0.0150183470 -0.0489268277 0.0291893433 -0.0046876747 0.0077660969 -0.0100298120 0.0013872067 0.0093422361 0.0075562950 Unscaled Gradient Difference 0.0025567526 0.0011320994 0.0067227029 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003787090 0.0004882942 0.0017818812 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0312538164 0.0202155613 0.0928035056 -0.0939130803 -0.0153943841 -0.0233220558 0.0879937847 -0.0041146810 -0.0780550967 0.0889313906 -0.0488747547 -0.0429234296 0.0039522798 -0.0108451651 0.0038960867 -0.1435701248 -0.0165088025 -0.0530222206 -0.0013383751 0.0192200287 -0.0018959042 0.0195515802 0.0659974185 0.0863027514 0.0008353355 0.0040228672 0.0091317398 0.0033679312 -0.0153384819 -0.0014199608 Gradient of iOther State 0.0036017935 -0.0043791504 -0.0029678796 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0018496845 -0.0030509848 -0.0002322305 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0093661297 -0.0128134475 -0.0478547987 0.0572504274 0.0102606578 0.0068193973 -0.0314085844 0.0051140436 0.0361806422 -0.0457045211 0.0139171683 0.0695507028 -0.0010165651 0.0097882842 -0.0038587622 0.0474487224 -0.0241211418 -0.0014349686 0.0019257990 -0.0047493784 -0.0002302972 -0.0254323290 0.0191433891 -0.0549997981 0.0030716950 -0.0073667817 0.0044064136 -0.0022199924 -0.0017426585 -0.0053784211 Gradient of iVec State. 0.0061585462 -0.0032470510 0.0037548233 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0022283935 -0.0025626906 0.0015496508 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0218876868 0.0074021138 0.0449487069 -0.0366626529 -0.0051337264 -0.0165026585 0.0565852003 0.0009993625 -0.0418744545 0.0432268694 -0.0349575863 0.0266272732 0.0029357147 -0.0010568808 0.0000373246 -0.0961214024 -0.0406299443 -0.0544571892 0.0005874239 0.0144706503 -0.0021262014 -0.0058807487 0.0851408077 0.0313029533 0.0039070306 -0.0033439145 0.0135381534 0.0011479388 -0.0170811404 -0.0067983819 The angle between DerCp and UGrDif has cos= 0.229 and it is: 1.340 rad or : 76.79 degrees. The length**2 of DerCp is:0.0122 and GrDif is:0.0824 But the length of DerCp is:0.1106 and GrDif is:0.2871 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1106) and UGrDif(L=0.2871) is 76.79 degs Angle of Force (L=0.1895) and UGrDif(L=0.2871) is 28.39 degs Angle of Force (L=0.1895) and DerCp (L=0.1106) is 104.97 degs Projected Gradient of iVec State. 0.0041980565 -0.0030614130 0.0003912997 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0021869199 -0.0027152498 0.0006078474 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009586079 0.0030711581 -0.0013537117 -0.0035655765 -0.0007775045 0.0007919137 -0.0012525902 -0.0006809202 0.0013506670 0.0026644549 0.0016647837 0.0002138919 0.0001532164 -0.0001045294 0.0000643562 0.0010822636 -0.0000717403 -0.0006956548 0.0002079317 0.0001352849 -0.0001079188 -0.0061994513 0.0013622117 -0.0009056562 -0.0005308107 0.0004723409 -0.0007602586 0.0000969777 0.0007055781 0.0004032240 Projected Ivec Gradient: RMS= 0.00110 MAX= 0.00620 Leave Link 1003 at Fri May 8 13:10:28 2009, MaxMem= 157286400 cpu: 54.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.096121402 RMS 0.018766288 Leave Link 716 at Fri May 8 13:10:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:10:29 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= 86.460689887 ECS= 2.213519313 EG= 0.231747684 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.905956884 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 120.1903787189 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:10:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:10:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:10:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:10:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.218127078010014 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.218127078010014 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-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=7.37D-04 MaxDP=4.39D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.217677182097333 Delta-E= -0.000449895913 Rises=F Damp=F DIIS: error= 7.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.217677182097333 IErMin= 2 ErrMin= 7.95D-04 ErrMax= 7.95D-04 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 Coeff-Com: -0.611D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.89D-04 MaxDP=3.41D-03 DE=-4.50D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.217546652968281 Delta-E= -0.000130529129 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.217546652968281 IErMin= 3 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.287D+00-0.898D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.286D+00-0.896D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=9.76D-04 DE=-1.31D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.217537562093725 Delta-E= -0.000009090875 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.217537562093725 IErMin= 4 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D+00 0.592D+00-0.119D+01 0.178D+01 Coeff: -0.185D+00 0.592D+00-0.119D+01 0.178D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.17D-05 MaxDP=2.99D-04 DE=-9.09D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.217536686013503 Delta-E= -0.000000876080 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.217536686013503 IErMin= 5 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 6.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D+00-0.353D+00 0.723D+00-0.127D+01 0.179D+01 Coeff: 0.110D+00-0.353D+00 0.723D+00-0.127D+01 0.179D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=2.47D-04 DE=-8.76D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.217536397890228 Delta-E= -0.000000288123 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.217536397890228 IErMin= 6 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-01 0.212D+00-0.443D+00 0.876D+00-0.199D+01 0.241D+01 Coeff: -0.654D-01 0.212D+00-0.443D+00 0.876D+00-0.199D+01 0.241D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=2.94D-04 DE=-2.88D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.217536155949489 Delta-E= -0.000000241941 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.217536155949489 IErMin= 7 ErrMin= 9.66D-06 ErrMax= 9.66D-06 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.351D-01 0.782D-01-0.238D+00 0.115D+01-0.263D+01 Coeff-Com: 0.266D+01 Coeff: 0.106D-01-0.351D-01 0.782D-01-0.238D+00 0.115D+01-0.263D+01 Coeff: 0.266D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.01D-05 MaxDP=3.21D-04 DE=-2.42D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.217535987902451 Delta-E= -0.000000168047 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.217535987902451 IErMin= 8 ErrMin= 4.70D-06 ErrMax= 4.70D-06 EMaxC= 1.00D-01 BMatC= 9.79D-10 BMatP= 3.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-02-0.110D-01 0.203D-01-0.203D-01-0.882D-01 0.520D+00 Coeff-Com: -0.138D+01 0.196D+01 Coeff: 0.354D-02-0.110D-01 0.203D-01-0.203D-01-0.882D-01 0.520D+00 Coeff: -0.138D+01 0.196D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=2.10D-04 DE=-1.68D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.217535939936496 Delta-E= -0.000000047966 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.217535939936496 IErMin= 9 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 9.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-02 0.235D-01-0.479D-01 0.866D-01-0.166D+00 0.264D+00 Coeff-Com: -0.164D+00-0.348D+00 0.136D+01 Coeff: -0.732D-02 0.235D-01-0.479D-01 0.866D-01-0.166D+00 0.264D+00 Coeff: -0.164D+00-0.348D+00 0.136D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.06D-06 MaxDP=5.37D-05 DE=-4.80D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.217535936220585 Delta-E= -0.000000003716 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.217535936220585 IErMin=10 ErrMin= 4.15D-07 ErrMax= 4.15D-07 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.195D-02 0.404D-02-0.759D-02 0.505D-02-0.236D-01 Coeff-Com: 0.274D-01 0.487D-01-0.418D+00 0.137D+01 Coeff: 0.574D-03-0.195D-02 0.404D-02-0.759D-02 0.505D-02-0.236D-01 Coeff: 0.274D-01 0.487D-01-0.418D+00 0.137D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.48D-05 DE=-3.72D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.217535935967248 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.217535935967248 IErMin=11 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-03 0.128D-02-0.264D-02 0.549D-02-0.953D-02 0.214D-01 Coeff-Com: -0.219D-01-0.353D-03 0.857D-01-0.466D+00 0.139D+01 Coeff: -0.380D-03 0.128D-02-0.264D-02 0.549D-02-0.953D-02 0.214D-01 Coeff: -0.219D-01-0.353D-03 0.857D-01-0.466D+00 0.139D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=2.02D-06 DE=-2.53D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.217535935955368 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.217535935955368 IErMin=12 ErrMin= 5.39D-08 ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-04-0.146D-03 0.298D-03-0.886D-03 0.221D-02-0.693D-02 Coeff-Com: 0.925D-02-0.493D-02-0.156D-01 0.129D+00-0.628D+00 0.152D+01 Coeff: 0.398D-04-0.146D-03 0.298D-03-0.886D-03 0.221D-02-0.693D-02 Coeff: 0.925D-02-0.493D-02-0.156D-01 0.129D+00-0.628D+00 0.152D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.02D-08 MaxDP=7.30D-07 DE=-1.19D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.217535935954047 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.217535935954047 IErMin=13 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 1.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-04 0.200D-03-0.412D-03 0.971D-03-0.225D-02 0.526D-02 Coeff-Com: -0.630D-02 0.330D-02 0.730D-02-0.657D-01 0.326D+00-0.992D+00 Coeff-Com: 0.172D+01 Coeff: -0.588D-04 0.200D-03-0.412D-03 0.971D-03-0.225D-02 0.526D-02 Coeff: -0.630D-02 0.330D-02 0.730D-02-0.657D-01 0.326D+00-0.992D+00 Coeff: 0.172D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=2.97D-07 DE=-1.32D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.217535935953677 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.72D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.217535935953677 IErMin=14 ErrMin= 3.72D-09 ErrMax= 3.72D-09 EMaxC= 1.00D-01 BMatC= 1.22D-15 BMatP= 1.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.639D-04 0.134D-03-0.385D-03 0.106D-02-0.273D-02 Coeff-Com: 0.346D-02-0.207D-02-0.253D-02 0.305D-01-0.161D+00 0.533D+00 Coeff-Com: -0.114D+01 0.174D+01 Coeff: 0.182D-04-0.639D-04 0.134D-03-0.385D-03 0.106D-02-0.273D-02 Coeff: 0.346D-02-0.207D-02-0.253D-02 0.305D-01-0.161D+00 0.533D+00 Coeff: -0.114D+01 0.174D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.91D-09 MaxDP=6.29D-08 DE=-3.69D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=8.91D-09 MaxDP=6.29D-08 DE=-3.69D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.217535935954 A.U. after 15 cycles Convg = 0.8908D-08 -V/T = 1.0044 KE=-4.944131645099D+01 PE=-1.700303919565D+02 EE= 9.949886562459D+01 Leave Link 502 at Fri May 8 13:10:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:10:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.217535935954 ONIOM: gridpoint 2 method: high system: model energy: -230.569334239881 ONIOM: gridpoint 3 method: low system: real energy: 0.671274602019 ONIOM: extrapolated energy = -230.115595573816 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=0.1106) and UGrDif(L=0.2879) is 76.61 degs Angle of Force (L=0.1893) and UGrDif(L=0.2879) is 28.13 degs Angle of Force (L=0.1893) and DerCp (L=0.1106) is 104.59 degs Conical Intersection: SCoef= 0.00402636 EDif= -0.00057954 (' Scaled Projected Gradient of iVec State. ') 0.0030488553 -0.0022164942 0.0003012660 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0015834230 -0.0019646391 0.0004450139 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0017114252 0.0023603281 -0.0008413347 -0.0038260321 -0.0008134951 0.0006703265 -0.0008403348 -0.0006727028 0.0010356403 0.0029689143 0.0014076029 0.0003553274 0.0001728911 -0.0001166126 0.0000663822 0.0003918480 -0.0003353616 -0.0010626430 0.0002095571 0.0002360050 -0.0001216427 -0.0050235000 0.0010792873 -0.0005401473 -0.0005025127 0.0004506782 -0.0006654552 0.0001054656 0.0005854038 0.0003572666 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:10:32 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 -0.003048855 0.002216494 -0.000301266 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 -0.001583423 0.001964639 -0.000445014 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.001711425 -0.002360328 0.000841335 26 6 0.003826032 0.000813495 -0.000670326 27 6 0.000840335 0.000672703 -0.001035640 28 6 -0.002968914 -0.001407603 -0.000355327 29 1 -0.000172891 0.000116613 -0.000066382 30 6 -0.000391848 0.000335362 0.001062643 31 1 -0.000209557 -0.000236005 0.000121643 32 6 0.005023500 -0.001079287 0.000540147 33 1 0.000502513 -0.000450678 0.000665455 34 1 -0.000105466 -0.000585404 -0.000357267 ------------------------------------------------------------------- Cartesian Forces: Max 0.005023500 RMS 0.000932027 Leave Link 716 at Fri May 8 13:10:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002933689 RMS 0.000373602 Search for a local minimum. Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00397 0.00498 0.00685 0.00972 0.00994 Eigenvalues --- 0.01098 0.01255 0.01484 0.01506 0.01668 Eigenvalues --- 0.01892 0.01938 0.02025 0.02311 0.02579 Eigenvalues --- 0.03384 0.03513 0.03784 0.03962 0.04006 Eigenvalues --- 0.04098 0.04136 0.04523 0.04859 0.04990 Eigenvalues --- 0.05121 0.05483 0.05712 0.06140 0.06242 Eigenvalues --- 0.06318 0.06536 0.06642 0.06948 0.07059 Eigenvalues --- 0.07353 0.07640 0.07880 0.08068 0.08154 Eigenvalues --- 0.08412 0.09626 0.09775 0.09841 0.10355 Eigenvalues --- 0.11353 0.11578 0.12313 0.12329 0.13812 Eigenvalues --- 0.15151 0.15383 0.15854 0.15948 0.15993 Eigenvalues --- 0.16035 0.17179 0.18285 0.20084 0.21412 Eigenvalues --- 0.22472 0.23173 0.24932 0.25970 0.26463 Eigenvalues --- 0.27895 0.28166 0.29872 0.30186 0.30641 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31440 0.31461 0.31720 Eigenvalues --- 0.32339 0.32976 0.33534 0.35417 0.36454 Eigenvalues --- 0.36636 0.36724 0.36826 0.40766 0.44082 Eigenvalues --- 0.529391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 71.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02138386 RMS(Int)= 0.00018592 Iteration 2 RMS(Cart)= 0.00029234 RMS(Int)= 0.00006210 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.91870 -0.00051 0.00000 -0.00473 -0.00463 2.91407 R4 2.79592 0.00293 0.00000 -0.00296 -0.00290 2.79302 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.78798 -0.00017 0.00000 -0.00719 -0.00721 2.78077 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.85841 0.00017 0.00000 -0.00244 -0.00251 2.85590 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.13142 0.00007 0.00000 0.00101 0.00106 2.13247 R13 2.82378 -0.00079 0.00000 -0.01183 -0.01194 2.81184 R14 3.37668 0.00011 0.00000 0.00611 0.00599 3.38267 R15 2.64600 0.00019 0.00000 -0.00133 -0.00142 2.64459 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.14042 0.00014 0.00000 0.00374 0.00370 2.14412 R18 2.83625 -0.00052 0.00000 -0.00947 -0.00962 2.82663 R19 2.16273 0.00019 0.00000 0.00284 0.00279 2.16552 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.76450 -0.00057 0.00000 -0.01081 -0.01087 2.75363 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.79212 -0.00046 0.00000 -0.00323 -0.00317 2.78896 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.80959 -0.00089 0.00000 -0.00445 -0.00431 2.80528 R29 2.63938 -0.00187 0.00000 0.00093 0.00097 2.64035 R30 2.63802 -0.00073 0.00000 0.00062 0.00066 2.63868 R31 2.76678 0.00189 0.00000 -0.00322 -0.00312 2.76366 R32 2.02929 0.00000 0.00000 0.00004 0.00004 2.02933 R33 2.77057 0.00022 0.00000 -0.00130 -0.00124 2.76933 R34 2.02939 -0.00006 0.00000 -0.00029 -0.00029 2.02910 R35 2.74602 0.00123 0.00000 0.00050 0.00052 2.74655 R36 2.03685 -0.00021 0.00000 -0.00014 -0.00014 2.03671 R37 2.75192 0.00015 0.00000 -0.00001 0.00004 2.75195 R38 2.03605 -0.00004 0.00000 0.00010 0.00010 2.03615 A1 1.77341 0.00004 0.00000 -0.00316 -0.00320 1.77022 A2 1.91275 -0.00005 0.00000 -0.00159 -0.00159 1.91115 A3 2.08745 -0.00010 0.00000 -0.00225 -0.00222 2.08523 A4 1.96223 -0.00010 0.00000 -0.00383 -0.00381 1.95842 A5 2.11916 0.00002 0.00000 -0.00410 -0.00418 2.11498 A6 1.60475 0.00018 0.00000 0.01613 0.01612 1.62087 A7 1.80857 -0.00006 0.00000 0.00174 0.00174 1.81031 A8 1.96528 -0.00009 0.00000 0.00096 0.00104 1.96632 A9 1.94104 0.00024 0.00000 -0.00584 -0.00596 1.93508 A10 1.88060 0.00004 0.00000 0.00102 0.00100 1.88160 A11 1.86783 -0.00011 0.00000 0.00197 0.00206 1.86989 A12 1.98764 -0.00003 0.00000 0.00063 0.00061 1.98825 A13 1.88625 0.00013 0.00000 0.00078 0.00073 1.88698 A14 1.96033 -0.00031 0.00000 0.00038 0.00043 1.96076 A15 1.83879 0.00031 0.00000 -0.00279 -0.00279 1.83599 A16 1.90461 0.00005 0.00000 0.00042 0.00042 1.90503 A17 1.87881 -0.00007 0.00000 0.00085 0.00082 1.87963 A18 1.99043 -0.00009 0.00000 0.00035 0.00038 1.99080 A19 1.78722 -0.00031 0.00000 -0.00450 -0.00448 1.78274 A20 1.98621 0.00030 0.00000 0.00859 0.00865 1.99486 A21 2.04370 -0.00009 0.00000 -0.01032 -0.01041 2.03329 A22 1.45494 0.00027 0.00000 0.01198 0.01200 1.46694 A23 1.85954 0.00007 0.00000 0.00072 0.00070 1.86025 A24 1.84189 0.00011 0.00000 -0.00018 -0.00016 1.84173 A25 2.73756 0.00009 0.00000 -0.00035 -0.00039 2.73717 A26 1.92412 -0.00009 0.00000 0.00503 0.00499 1.92910 A27 1.59080 -0.00013 0.00000 -0.00136 -0.00137 1.58943 A28 1.75218 0.00000 0.00000 -0.00086 -0.00089 1.75129 A29 1.92597 0.00012 0.00000 0.00226 0.00221 1.92818 A30 2.17141 -0.00034 0.00000 -0.01282 -0.01283 2.15858 A31 1.80733 0.00005 0.00000 -0.00013 -0.00012 1.80721 A32 1.72513 -0.00003 0.00000 -0.00310 -0.00310 1.72203 A33 2.00417 0.00021 0.00000 0.01320 0.01323 2.01740 A34 2.66892 -0.00020 0.00000 0.00237 0.00236 2.67128 A35 1.87063 -0.00003 0.00000 0.00052 0.00043 1.87105 A36 1.88500 0.00012 0.00000 0.00348 0.00356 1.88856 A37 2.10943 -0.00014 0.00000 -0.00807 -0.00806 2.10137 A38 1.85959 -0.00002 0.00000 0.00119 0.00119 1.86078 A39 1.88352 0.00016 0.00000 0.00042 0.00040 1.88392 A40 1.84217 -0.00007 0.00000 0.00344 0.00344 1.84562 A41 1.97809 -0.00002 0.00000 -0.00047 -0.00053 1.97756 A42 1.96078 0.00019 0.00000 0.00479 0.00489 1.96567 A43 1.68460 -0.00032 0.00000 -0.01113 -0.01123 1.67337 A44 1.92998 -0.00006 0.00000 0.00158 0.00155 1.93154 A45 2.00268 0.00020 0.00000 0.00228 0.00238 2.00506 A46 1.89551 0.00000 0.00000 0.00195 0.00190 1.89741 A47 1.91884 -0.00020 0.00000 -0.00204 -0.00209 1.91675 A48 2.00064 -0.00023 0.00000 -0.00822 -0.00819 1.99245 A49 1.74227 0.00073 0.00000 0.02612 0.02604 1.76831 A50 1.82713 0.00012 0.00000 -0.00435 -0.00442 1.82271 A51 2.00522 -0.00010 0.00000 -0.00182 -0.00182 2.00340 A52 1.97559 -0.00034 0.00000 -0.00943 -0.00947 1.96612 A53 2.16068 -0.00093 0.00000 -0.00322 -0.00313 2.15755 A54 2.15369 -0.00001 0.00000 0.00381 0.00356 2.15725 A55 1.96134 0.00097 0.00000 0.00230 0.00218 1.96352 A56 2.02029 -0.00030 0.00000 -0.00400 -0.00398 2.01631 A57 2.15625 0.00031 0.00000 -0.00004 -0.00004 2.15621 A58 2.10314 0.00000 0.00000 0.00378 0.00376 2.10691 A59 1.35077 0.00001 0.00000 -0.00317 -0.00319 1.34759 A60 1.34830 0.00009 0.00000 0.00302 0.00299 1.35129 A61 2.06248 -0.00015 0.00000 0.00765 0.00767 2.07014 A62 2.01831 0.00006 0.00000 -0.00221 -0.00216 2.01615 A63 2.15717 0.00015 0.00000 -0.00036 -0.00041 2.15677 A64 2.10487 -0.00020 0.00000 0.00188 0.00183 2.10670 A65 2.13065 -0.00111 0.00000 -0.00989 -0.00996 2.12070 A66 2.06839 0.00034 0.00000 0.00555 0.00550 2.07389 A67 2.07895 0.00076 0.00000 0.00272 0.00269 2.08164 A68 2.12838 -0.00065 0.00000 -0.00808 -0.00812 2.12026 A69 2.06939 0.00035 0.00000 0.00544 0.00540 2.07480 A70 2.08051 0.00030 0.00000 0.00120 0.00117 2.08168 A71 2.04782 -0.00101 0.00000 -0.01742 -0.01745 2.03037 A72 1.91004 -0.00055 0.00000 -0.00105 -0.00112 1.90892 A73 2.05505 0.00009 0.00000 0.01267 0.01275 2.06780 A74 2.04436 0.00047 0.00000 0.00632 0.00632 2.05068 A75 1.60836 0.00040 0.00000 0.00630 0.00632 1.61468 A76 2.10661 0.00040 0.00000 0.00495 0.00490 2.11151 A77 1.06396 0.00021 0.00000 0.00360 0.00364 1.06760 A78 2.27622 0.00021 0.00000 -0.00019 -0.00024 2.27598 A79 1.43723 0.00004 0.00000 -0.00192 -0.00202 1.43521 D1 -2.54058 0.00003 0.00000 -0.00897 -0.00898 -2.54956 D2 -0.51341 0.00000 0.00000 -0.00630 -0.00629 -0.51970 D3 1.74154 0.00008 0.00000 -0.00960 -0.00965 1.73189 D4 -0.58216 0.00000 0.00000 -0.01587 -0.01588 -0.59805 D5 1.44500 -0.00003 0.00000 -0.01320 -0.01319 1.43181 D6 -2.58323 0.00005 0.00000 -0.01651 -0.01656 -2.59978 D7 1.60526 0.00008 0.00000 -0.01324 -0.01333 1.59193 D8 -2.65075 0.00005 0.00000 -0.01057 -0.01064 -2.66140 D9 -0.39580 0.00013 0.00000 -0.01388 -0.01400 -0.40980 D10 -2.20097 -0.00003 0.00000 0.01179 0.01169 -2.18928 D11 -2.93347 0.00013 0.00000 0.01255 0.01260 -2.92088 D12 2.18607 0.00011 0.00000 0.00688 0.00694 2.19301 D13 0.51461 -0.00026 0.00000 -0.00156 -0.00156 0.51304 D14 1.84491 0.00001 0.00000 0.02479 0.02467 1.86958 D15 1.11241 0.00017 0.00000 0.02555 0.02558 1.13799 D16 -0.05124 0.00015 0.00000 0.01988 0.01993 -0.03131 D17 -1.72270 -0.00022 0.00000 0.01143 0.01142 -1.71128 D18 -0.21300 0.00000 0.00000 0.01953 0.01944 -0.19356 D19 -0.94550 0.00016 0.00000 0.02028 0.02035 -0.92515 D20 -2.10914 0.00013 0.00000 0.01462 0.01470 -2.09445 D21 2.50258 -0.00024 0.00000 0.00617 0.00619 2.50877 D22 -1.01869 -0.00007 0.00000 0.00323 0.00323 -1.01546 D23 -3.12065 -0.00003 0.00000 0.00195 0.00195 -3.11870 D24 0.98591 0.00006 0.00000 0.00321 0.00313 0.98904 D25 -2.98256 -0.00006 0.00000 0.00298 0.00299 -2.97958 D26 1.19866 -0.00002 0.00000 0.00170 0.00171 1.20037 D27 -0.97796 0.00006 0.00000 0.00295 0.00289 -0.97507 D28 1.22435 -0.00002 0.00000 0.00000 -0.00002 1.22433 D29 -0.87761 0.00002 0.00000 -0.00128 -0.00129 -0.87891 D30 -3.05423 0.00011 0.00000 -0.00003 -0.00011 -3.05434 D31 1.89201 -0.00024 0.00000 0.00132 0.00139 1.89340 D32 -0.10743 -0.00026 0.00000 -0.00071 -0.00063 -0.10806 D33 -2.38642 -0.00035 0.00000 -0.00685 -0.00664 -2.39306 D34 -0.85255 -0.00034 0.00000 -0.00080 -0.00075 -0.85331 D35 -2.38144 0.00003 0.00000 0.00126 0.00125 -2.38019 D36 1.90231 0.00000 0.00000 -0.00076 -0.00078 1.90154 D37 -0.37668 -0.00008 0.00000 -0.00690 -0.00678 -0.38346 D38 1.15719 -0.00008 0.00000 -0.00086 -0.00089 1.15629 D39 -0.26563 -0.00001 0.00000 0.00263 0.00261 -0.26302 D40 -2.26506 -0.00004 0.00000 0.00060 0.00059 -2.26448 D41 1.73913 -0.00013 0.00000 -0.00554 -0.00542 1.73371 D42 -3.01019 -0.00012 0.00000 0.00051 0.00047 -3.00972 D43 -0.54345 0.00022 0.00000 0.02893 0.02887 -0.51457 D44 1.35533 0.00032 0.00000 0.02912 0.02904 1.38437 D45 -2.43478 0.00041 0.00000 0.03897 0.03881 -2.39597 D46 1.43075 -0.00013 0.00000 0.01787 0.01789 1.44865 D47 -2.95366 -0.00003 0.00000 0.01806 0.01807 -2.93559 D48 -0.46058 0.00006 0.00000 0.02791 0.02783 -0.43275 D49 -2.85094 -0.00004 0.00000 0.02100 0.02101 -2.82993 D50 -0.95217 0.00006 0.00000 0.02119 0.02118 -0.93098 D51 1.54091 0.00015 0.00000 0.03104 0.03095 1.57186 D52 -1.99432 -0.00002 0.00000 0.01574 0.01571 -1.97860 D53 -0.09554 0.00008 0.00000 0.01592 0.01589 -0.07966 D54 2.39754 0.00017 0.00000 0.02578 0.02565 2.42319 D55 0.69876 -0.00024 0.00000 -0.01760 -0.01744 0.68132 D56 2.84457 -0.00026 0.00000 -0.00512 -0.00501 2.83955 D57 -2.00088 0.00000 0.00000 -0.00381 -0.00378 -2.00467 D58 -1.15346 -0.00014 0.00000 -0.03446 -0.03441 -1.18787 D59 0.99235 -0.00016 0.00000 -0.02199 -0.02198 0.97037 D60 2.43008 0.00010 0.00000 -0.02068 -0.02075 2.40933 D61 2.74339 -0.00032 0.00000 -0.02827 -0.02817 2.71522 D62 -1.39398 -0.00034 0.00000 -0.01580 -0.01574 -1.40973 D63 0.04375 -0.00008 0.00000 -0.01449 -0.01451 0.02924 D64 2.12846 -0.00010 0.00000 -0.01451 -0.01451 2.11395 D65 -2.29250 -0.00003 0.00000 -0.01472 -0.01476 -2.30726 D66 -0.43190 0.00004 0.00000 -0.01327 -0.01327 -0.44517 D67 -0.82474 -0.00015 0.00000 0.00088 0.00094 -0.82380 D68 1.17280 -0.00013 0.00000 0.00421 0.00428 1.17707 D69 -2.98977 -0.00023 0.00000 0.00608 0.00620 -2.98357 D70 -2.72957 0.00001 0.00000 0.00955 0.00950 -2.72007 D71 -0.73204 0.00003 0.00000 0.01288 0.01284 -0.71920 D72 1.38858 -0.00007 0.00000 0.01475 0.01476 1.40334 D73 1.64302 -0.00010 0.00000 0.00705 0.00698 1.65000 D74 -2.64263 -0.00008 0.00000 0.01039 0.01031 -2.63232 D75 -0.52201 -0.00018 0.00000 0.01225 0.01224 -0.50977 D76 -0.17856 -0.00012 0.00000 -0.00597 -0.00592 -0.18448 D77 -2.27899 -0.00015 0.00000 -0.00360 -0.00362 -2.28261 D78 1.94312 0.00004 0.00000 -0.00743 -0.00744 1.93567 D79 -2.83697 -0.00008 0.00000 -0.00960 -0.00971 -2.84668 D80 -0.63358 -0.00001 0.00000 -0.00383 -0.00391 -0.63749 D81 1.34238 -0.00011 0.00000 -0.00572 -0.00591 1.33647 D82 1.28726 -0.00007 0.00000 -0.00437 -0.00438 1.28288 D83 -2.79254 0.00000 0.00000 0.00140 0.00142 -2.79112 D84 -0.81658 -0.00010 0.00000 -0.00049 -0.00059 -0.81716 D85 -0.69576 -0.00008 0.00000 -0.00755 -0.00756 -0.70332 D86 1.50763 -0.00001 0.00000 -0.00177 -0.00176 1.50587 D87 -2.79960 -0.00012 0.00000 -0.00367 -0.00377 -2.80336 D88 1.49728 -0.00004 0.00000 -0.00984 -0.00991 1.48738 D89 -2.73370 -0.00017 0.00000 -0.02218 -0.02223 -2.75592 D90 -0.61713 -0.00023 0.00000 -0.02071 -0.02090 -0.63803 D91 -0.58755 0.00009 0.00000 -0.00357 -0.00356 -0.59111 D92 1.46465 -0.00004 0.00000 -0.01591 -0.01588 1.44878 D93 -2.70197 -0.00010 0.00000 -0.01443 -0.01455 -2.71651 D94 -2.75703 0.00003 0.00000 -0.00883 -0.00884 -2.76587 D95 -0.70482 -0.00010 0.00000 -0.02117 -0.02116 -0.72598 D96 1.41175 -0.00016 0.00000 -0.01970 -0.01983 1.39191 D97 1.85804 -0.00013 0.00000 0.00975 0.00982 1.86786 D98 -1.42472 0.00025 0.00000 0.03708 0.03715 -1.38756 D99 -0.19293 -0.00030 0.00000 -0.00305 -0.00306 -0.19599 D100 2.80750 0.00008 0.00000 0.02428 0.02427 2.83177 D101 -2.29065 -0.00012 0.00000 0.01160 0.01156 -2.27909 D102 0.70978 0.00026 0.00000 0.03893 0.03889 0.74866 D103 3.12401 0.00026 0.00000 0.02820 0.02814 -3.13104 D104 0.07206 0.00020 0.00000 0.03131 0.03124 0.10330 D105 0.10978 -0.00003 0.00000 0.00337 0.00336 0.11314 D106 -2.94217 -0.00009 0.00000 0.00648 0.00646 -2.93571 D107 1.95693 -0.00060 0.00000 -0.03553 -0.03557 1.92136 D108 -3.12176 -0.00051 0.00000 -0.03290 -0.03301 3.12842 D109 -0.06082 -0.00044 0.00000 -0.04271 -0.04276 -0.10357 D110 -1.31144 -0.00039 0.00000 -0.01142 -0.01136 -1.32280 D111 -0.10694 -0.00030 0.00000 -0.00879 -0.00880 -0.11574 D112 2.95400 -0.00022 0.00000 -0.01860 -0.01855 2.93545 D113 0.73729 0.00011 0.00000 0.00954 0.00950 0.74678 D114 -2.51460 0.00009 0.00000 -0.00756 -0.00762 -2.52222 D115 -2.49101 0.00019 0.00000 0.00633 0.00629 -2.48472 D116 0.54028 0.00016 0.00000 -0.01077 -0.01082 0.52946 D117 0.46481 0.00007 0.00000 0.00292 0.00288 0.46769 D118 -2.56958 0.00007 0.00000 0.01843 0.01842 -2.55116 D119 -0.74114 0.00003 0.00000 0.00393 0.00396 -0.73718 D120 2.50766 0.00003 0.00000 0.01943 0.01949 2.52715 D121 2.47849 -0.00006 0.00000 0.01353 0.01351 2.49200 D122 -0.55589 -0.00006 0.00000 0.02903 0.02904 -0.52685 D123 3.01310 -0.00090 0.00000 -0.02531 -0.02534 2.98775 D124 0.87314 0.00001 0.00000 -0.01346 -0.01351 0.85963 D125 1.30385 -0.00028 0.00000 -0.01949 -0.01947 1.28438 D126 -1.23335 -0.00034 0.00000 -0.01769 -0.01769 -1.25104 D127 -0.01755 -0.00085 0.00000 -0.00828 -0.00832 -0.02588 D128 -2.15751 0.00006 0.00000 0.00357 0.00351 -2.15400 D129 -1.72680 -0.00023 0.00000 -0.00246 -0.00245 -1.72925 D130 2.01919 -0.00029 0.00000 -0.00066 -0.00067 2.01852 D131 -3.00045 0.00060 0.00000 0.02419 0.02424 -2.97621 D132 -0.29997 0.00000 0.00000 0.00466 0.00466 -0.29531 D133 0.52414 0.00024 0.00000 0.00630 0.00631 0.53045 D134 1.23511 0.00042 0.00000 0.01013 0.01010 1.24521 D135 0.03327 0.00059 0.00000 0.00884 0.00890 0.04217 D136 2.73375 -0.00001 0.00000 -0.01070 -0.01069 2.72307 D137 -2.72532 0.00024 0.00000 -0.00905 -0.00903 -2.73436 D138 -2.01435 0.00042 0.00000 -0.00522 -0.00524 -2.01959 Item Value Threshold Converged? Maximum Force 0.002934 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.085559 0.001800 NO RMS Displacement 0.021420 0.001200 NO Predicted change in Energy=-1.847442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:10:34 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 -2.832235 0.448523 0.848677 2 1 0 -3.090241 0.525727 1.938923 3 1 0 -3.594095 -0.294831 0.491945 4 6 0 -3.005327 1.827163 0.179839 5 1 0 -3.358087 1.578195 -0.855693 6 1 0 -3.798390 2.449978 0.672062 7 6 0 -1.709122 2.510327 0.043797 8 1 0 -1.260425 2.614479 1.067240 9 1 0 -1.809546 3.527620 -0.419437 10 6 0 -0.839957 1.557526 -0.744032 11 1 0 -0.764895 2.072901 -1.736957 12 1 0 -1.311993 0.551134 -0.938373 13 6 0 0.562054 1.394108 -0.273187 14 1 0 0.741430 2.403995 0.179171 15 1 0 0.602325 0.692835 0.617855 16 6 0 1.743945 1.344081 -1.188618 17 1 0 1.491277 0.630974 -2.018593 18 1 0 1.865299 2.355187 -1.660113 19 6 0 3.059911 0.986799 -0.674911 20 1 0 3.897998 1.270268 -1.365289 21 1 0 3.243868 1.387463 0.356465 22 6 0 2.796765 -0.462300 -0.579998 23 1 0 2.996922 -0.951217 -1.570514 24 1 0 3.466127 -1.004769 0.140263 25 6 0 1.373867 -0.472886 -0.156962 26 6 0 0.318827 -0.831243 -0.999976 27 6 0 0.956854 -0.253871 1.157524 28 6 0 -1.014765 -0.765873 -0.403265 29 1 0 0.457141 -1.215569 -1.993138 30 6 0 -0.492170 -0.286891 1.373928 31 1 0 1.632674 -0.151133 1.985572 32 6 0 -1.414885 0.346540 0.442217 33 1 0 -1.749987 -1.498937 -0.692531 34 1 0 -0.871196 -0.690783 2.298151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122615 1.738082 0.000000 4 C 1.542061 2.189822 2.224166 0.000000 5 H 2.111292 2.998217 2.319495 1.121941 0.000000 6 H 2.229455 2.410219 2.758289 1.122110 1.813258 7 C 2.481985 3.072072 3.409234 1.471519 2.096911 8 H 2.685092 2.910488 3.773734 2.109983 3.028488 9 H 3.483509 4.026586 4.315827 2.163464 2.527558 10 C 2.781327 3.650566 3.541771 2.369614 2.520689 11 H 3.687546 4.616609 4.310283 2.958721 2.783164 12 H 2.348448 3.382550 2.823023 2.397087 2.290893 13 C 3.697824 4.357382 4.550991 3.622012 3.967456 14 H 4.128339 4.615877 5.116471 3.790900 4.308007 15 H 3.450966 3.925327 4.312921 3.807061 4.317415 16 C 5.088616 5.815545 5.831380 4.966047 5.118239 17 H 5.191077 6.055024 5.746384 5.146204 5.076012 18 H 5.656519 6.391976 6.438861 5.233281 5.341776 19 C 6.109701 6.698439 6.876041 6.182550 6.447723 20 H 7.132527 7.765800 7.875933 7.096017 7.280472 21 H 6.167893 6.585415 7.043168 6.267134 6.715021 22 C 5.878465 6.479043 6.482299 6.283571 6.490133 23 H 6.464582 7.179907 6.937297 6.841792 6.877138 24 H 6.502559 6.968756 7.104536 7.064072 7.364342 25 C 4.421719 5.031721 5.013326 4.957923 5.204474 26 C 3.870983 4.701089 4.221911 4.416909 4.398399 27 C 3.865998 4.194918 4.599545 4.580988 5.101786 28 C 2.518991 3.385510 2.770601 3.320570 3.345221 29 H 4.654579 5.574687 4.841066 5.095952 4.863627 30 C 2.508511 2.780205 3.224888 3.494429 4.082063 31 H 4.646238 4.771398 5.437894 5.355873 5.997588 32 C 1.478002 2.253675 2.272177 2.188742 2.641511 33 H 2.709093 3.580516 2.500719 3.660581 3.475824 34 H 2.691592 2.555993 3.291404 3.921965 4.612984 6 7 8 9 10 6 H 0.000000 7 C 2.182521 0.000000 8 H 2.573809 1.122325 0.000000 9 H 2.511609 1.122299 1.829090 0.000000 10 C 3.399135 1.511275 2.138843 2.219625 0.000000 11 H 3.891998 2.062521 2.898686 2.223367 1.121225 12 H 3.518704 2.227287 2.877939 3.062078 1.128455 13 C 4.584957 2.550424 2.570502 3.193391 1.487963 14 H 4.566730 2.456591 2.200089 2.851025 2.017324 15 H 4.738859 2.995932 2.713761 3.863820 2.163933 16 C 5.950009 3.847421 3.965986 4.241082 2.630544 17 H 6.207172 4.245936 4.585687 4.673681 2.813833 18 H 6.125798 3.962810 4.156421 4.051958 2.965447 19 C 7.140835 5.057802 4.934545 5.498423 3.942014 20 H 8.048410 5.912958 5.859474 6.210180 4.787139 21 H 7.128951 5.088290 4.722226 5.542499 4.232923 22 C 7.317451 5.434027 5.351705 6.096174 4.163213 23 H 7.922975 6.060952 6.147921 6.669864 4.658165 24 H 8.061718 6.256869 6.024826 6.977717 5.088191 25 C 5.998555 4.294728 4.239102 5.119283 3.060758 26 C 5.523912 4.045755 4.317455 4.885354 2.667303 27 C 5.491705 3.998576 3.626555 4.943627 3.182075 28 C 4.387094 3.378681 3.694525 4.366465 2.354753 29 H 6.216838 4.766980 5.194729 5.487462 3.306476 30 C 4.349042 3.327860 3.016989 4.416122 2.829944 31 H 6.163404 4.692703 4.106332 5.582667 4.060069 32 C 3.187221 2.219750 2.357553 3.319258 1.790033 33 H 4.653171 4.076524 4.500740 5.034322 3.189478 34 H 4.590971 4.003916 3.548435 5.104969 3.782955 11 12 13 14 15 11 H 0.000000 12 H 1.803560 0.000000 13 C 2.089061 2.159891 0.000000 14 H 2.459712 2.983043 1.121015 0.000000 15 H 3.052707 2.471142 1.134620 1.771966 0.000000 16 C 2.669481 3.167040 1.495788 1.999825 2.234002 17 H 2.692357 3.005258 2.119498 2.921651 2.782970 18 H 2.646415 3.724339 2.132060 2.156021 3.089928 19 C 4.115423 4.401450 2.562533 2.848378 2.792380 20 H 4.746044 5.276686 3.512342 3.692509 3.889441 21 H 4.574104 4.809565 2.754747 2.706837 2.743826 22 C 4.522302 4.247043 2.921355 3.607823 2.754043 23 H 4.829519 4.606887 3.621076 4.405235 3.636751 24 H 5.558557 5.139525 3.789353 4.364077 3.363230 25 C 3.681266 2.978769 2.039171 2.964694 1.598288 26 C 3.186165 2.138770 2.353629 3.469258 2.240661 27 C 4.093447 3.191941 2.217800 2.840393 1.145943 28 C 3.146396 1.452306 2.677461 3.670357 2.405306 29 H 3.517532 2.713596 3.127243 4.230956 3.237340 30 C 3.914155 2.592515 2.578786 3.192191 1.652098 31 H 4.954986 4.208764 2.938706 3.253626 1.909070 32 C 2.855103 1.399455 2.348934 2.991991 2.054241 33 H 3.849579 2.110703 3.727076 4.711677 3.471938 34 H 4.891968 3.494531 3.607320 4.082682 2.628509 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.800364 0.000000 19 C 1.457160 2.095879 2.066448 0.000000 20 H 2.162547 2.574453 2.322894 1.122215 0.000000 21 H 2.153818 3.047089 2.627456 1.121654 1.845551 22 C 2.177581 2.229148 3.157928 1.475853 2.197996 23 H 2.642762 2.229589 3.495841 2.135879 2.406045 24 H 3.201396 3.352066 4.134405 2.189946 2.762063 25 C 2.121943 2.167479 3.240211 2.289475 3.296950 26 C 2.607409 2.133143 3.602873 3.305221 4.166565 27 C 2.945733 3.340102 3.946078 3.052855 4.163882 28 C 3.560781 3.292524 4.428933 4.443944 5.404313 29 H 2.975722 2.116555 3.852806 3.655484 4.291046 30 C 3.771859 4.035559 4.663007 4.293868 5.403853 31 H 3.510489 4.082282 4.430211 3.226463 4.287231 32 C 3.692278 3.818674 4.383385 4.656362 5.687449 33 H 4.531712 4.098872 5.372223 5.414270 6.326202 34 H 4.810114 5.095351 5.695102 5.206437 6.325483 21 22 23 24 25 21 H 0.000000 22 C 2.120963 0.000000 23 H 3.040338 1.122598 0.000000 24 H 2.412243 1.122985 1.774762 0.000000 25 C 2.687268 1.484490 2.204821 2.179173 0.000000 26 C 3.913879 2.540212 2.740820 3.351977 1.397212 27 C 2.926791 2.539231 3.477119 2.809825 1.396331 28 C 4.832184 3.827682 4.182159 4.520054 2.419105 29 H 4.479091 2.835176 2.588238 3.694568 2.182546 30 C 4.218610 3.829580 4.613548 4.207777 2.420808 31 H 2.759930 2.834446 3.891922 2.737775 2.181962 32 C 4.774396 4.408757 5.019890 5.073607 2.967762 33 H 5.862618 4.664787 4.858394 5.305242 3.331378 34 H 5.002300 4.667964 5.476927 4.854631 3.333972 26 27 28 29 30 26 C 0.000000 27 C 2.322766 0.000000 28 C 1.462466 2.566222 0.000000 29 H 1.073875 3.331854 2.212788 0.000000 30 C 2.566994 1.465466 1.913360 3.619498 0.000000 31 H 3.332002 1.073755 3.618478 4.283111 2.215287 32 C 2.544180 2.548981 1.453409 3.446102 1.456270 33 H 2.195525 3.507119 1.077780 2.577458 2.705811 34 H 3.509064 2.198566 2.706271 4.522725 1.077487 31 32 33 34 31 H 0.000000 32 C 3.452135 0.000000 33 H 4.520089 2.192198 0.000000 34 H 2.580367 2.194568 3.220182 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6238024 0.6138190 0.5314877 Leave Link 202 at Fri May 8 13:10:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 13:10:37 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= 467.634329050 ECS= 6.260941947 EG= 0.745216646 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.640487643 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.6485168861 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:10:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:10:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:10:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:10:38 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.661991953482811 DIIS: error= 2.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.661991953482811 IErMin= 1 ErrMin= 2.76D-03 ErrMax= 2.76D-03 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 5.44D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-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=5.55D-04 MaxDP=5.09D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.660155835314072 Delta-E= -0.001836118169 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.660155835314072 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 7.57D-05 BMatP= 5.44D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.503D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.497D+00 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.64D-04 MaxDP=3.71D-03 DE=-1.84D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.659773655729623 Delta-E= -0.000382179584 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.659773655729623 IErMin= 3 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 7.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.178D+00-0.643D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.178D+00-0.642D+00 0.146D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.07D-03 DE=-3.82D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.659750695210960 Delta-E= -0.000022960519 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.659750695210960 IErMin= 4 ErrMin= 5.06D-05 ErrMax= 5.06D-05 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-01 0.331D+00-0.885D+00 0.164D+01 Coeff: -0.889D-01 0.331D+00-0.885D+00 0.164D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=7.20D-04 DE=-2.30D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.659744877245998 Delta-E= -0.000005817965 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.659744877245998 IErMin= 5 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01-0.555D-01 0.211D+00-0.105D+01 0.188D+01 Coeff: 0.135D-01-0.555D-01 0.211D+00-0.105D+01 0.188D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=7.52D-04 DE=-5.82D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.659740935587934 Delta-E= -0.000003941658 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.659740935587934 IErMin= 6 ErrMin= 3.02D-05 ErrMax= 3.02D-05 EMaxC= 1.00D-01 BMatC= 7.16D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01-0.755D-01 0.173D+00 0.338D-01-0.116D+01 0.201D+01 Coeff: 0.210D-01-0.755D-01 0.173D+00 0.338D-01-0.116D+01 0.201D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=7.78D-04 DE=-3.94D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.659738398557920 Delta-E= -0.000002537030 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.659738398557920 IErMin= 7 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 7.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-02 0.215D-01-0.586D-01 0.132D+00-0.741D-01-0.537D+00 Coeff-Com: 0.152D+01 Coeff: -0.574D-02 0.215D-01-0.586D-01 0.132D+00-0.741D-01-0.537D+00 Coeff: 0.152D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=5.20D-04 DE=-2.54D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.659737335635782 Delta-E= -0.000001062922 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.659737335635782 IErMin= 8 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-03 0.379D-02-0.110D-01 0.166D-01 0.557D-01-0.246D+00 Coeff-Com: -0.277D+00 0.146D+01 Coeff: -0.926D-03 0.379D-02-0.110D-01 0.166D-01 0.557D-01-0.246D+00 Coeff: -0.277D+00 0.146D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=4.63D-04 DE=-1.06D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.659736683905749 Delta-E= -0.000000651730 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.659736683905749 IErMin= 9 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-03 0.134D-02-0.308D-02 0.797D-02-0.868D-02 0.102D+00 Coeff-Com: -0.392D+00-0.672D-01 0.136D+01 Coeff: -0.366D-03 0.134D-02-0.308D-02 0.797D-02-0.868D-02 0.102D+00 Coeff: -0.392D+00-0.672D-01 0.136D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=3.39D-04 DE=-6.52D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.659736312908194 Delta-E= -0.000000370998 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.659736312908194 IErMin=10 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 8.08D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-03-0.312D-02 0.672D-02-0.131D-01 0.803D-02 0.743D-01 Coeff-Com: -0.655D-01-0.362D+00-0.171D+00 0.153D+01 Coeff: 0.826D-03-0.312D-02 0.672D-02-0.131D-01 0.803D-02 0.743D-01 Coeff: -0.655D-01-0.362D+00-0.171D+00 0.153D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=3.49D-04 DE=-3.71D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.659736022938205 Delta-E= -0.000000289970 Rises=F Damp=F DIIS: error= 7.44D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.659736022938205 IErMin=11 ErrMin= 7.44D-06 ErrMax= 7.44D-06 EMaxC= 1.00D-01 BMatC= 5.43D-09 BMatP= 8.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-03-0.294D-02 0.559D-02 0.140D-02-0.391D-01 0.109D+00 Coeff-Com: -0.941D-01-0.726D-02-0.336D+00 0.430D-01 0.132D+01 Coeff: 0.789D-03-0.294D-02 0.559D-02 0.140D-02-0.391D-01 0.109D+00 Coeff: -0.941D-01-0.726D-02-0.336D+00 0.430D-01 0.132D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=2.59D-04 DE=-2.90D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.659735859918214 Delta-E= -0.000000163020 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.659735859918214 IErMin=12 ErrMin= 6.04D-06 ErrMax= 6.04D-06 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 5.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-03-0.306D-02 0.799D-02-0.110D-01-0.197D-01 0.729D-01 Coeff-Com: -0.485D-01-0.896D-02-0.335D-01-0.262D+00-0.102D+00 0.141D+01 Coeff: 0.867D-03-0.306D-02 0.799D-02-0.110D-01-0.197D-01 0.729D-01 Coeff: -0.485D-01-0.896D-02-0.335D-01-0.262D+00-0.102D+00 0.141D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=2.35D-04 DE=-1.63D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.659735759946443 Delta-E= -0.000000099972 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.659735759946443 IErMin=13 ErrMin= 4.77D-06 ErrMax= 4.77D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-03-0.230D-02 0.608D-02-0.949D-02-0.662D-02 0.382D-01 Coeff-Com: -0.422D-01 0.848D-02-0.249D-01 0.104D+00-0.423D+00 0.148D+00 Coeff-Com: 0.120D+01 Coeff: 0.632D-03-0.230D-02 0.608D-02-0.949D-02-0.662D-02 0.382D-01 Coeff: -0.422D-01 0.848D-02-0.249D-01 0.104D+00-0.423D+00 0.148D+00 Coeff: 0.120D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.21D-06 MaxDP=1.37D-04 DE=-1.00D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.659735718886736 Delta-E= -0.000000041060 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.659735718886736 IErMin=14 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 7.54D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-03-0.264D-02 0.540D-02-0.251D-02-0.675D-02 0.380D-02 Coeff-Com: -0.462D-02 0.293D-01 0.111D-01-0.258D-01 0.226D-01-0.382D+00 Coeff-Com: -0.812D-01 0.143D+01 Coeff: 0.768D-03-0.264D-02 0.540D-02-0.251D-02-0.675D-02 0.380D-02 Coeff: -0.462D-02 0.293D-01 0.111D-01-0.258D-01 0.226D-01-0.382D+00 Coeff: -0.812D-01 0.143D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.31D-06 MaxDP=1.20D-04 DE=-4.11D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.659735697330234 Delta-E= -0.000000021557 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.659735697330234 IErMin=15 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 7.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-03-0.246D-02 0.587D-02-0.759D-02 0.145D-02 0.301D-02 Coeff-Com: -0.564D-02 0.842D-02 0.920D-02 0.368D-01-0.314D-01-0.407D-01 Coeff-Com: -0.339D+00 0.196D+00 0.117D+01 Coeff: 0.685D-03-0.246D-02 0.587D-02-0.759D-02 0.145D-02 0.301D-02 Coeff: -0.564D-02 0.842D-02 0.920D-02 0.368D-01-0.314D-01-0.407D-01 Coeff: -0.339D+00 0.196D+00 0.117D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=5.09D-05 DE=-2.16D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.659735690763114 Delta-E= -0.000000006567 Rises=F Damp=F DIIS: error= 9.18D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.659735690763114 IErMin=16 ErrMin= 9.18D-07 ErrMax= 9.18D-07 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 4.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.497D-03 0.120D-02-0.178D-02-0.372D-03 0.326D-02 Coeff-Com: -0.598D-02 0.594D-02 0.971D-02 0.613D-02-0.251D-02 0.121D-01 Coeff-Com: 0.450D-01-0.348D+00-0.154D+00 0.143D+01 Coeff: 0.147D-03-0.497D-03 0.120D-02-0.178D-02-0.372D-03 0.326D-02 Coeff: -0.598D-02 0.594D-02 0.971D-02 0.613D-02-0.251D-02 0.121D-01 Coeff: 0.450D-01-0.348D+00-0.154D+00 0.143D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=3.33D-05 DE=-6.57D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.659735688276669 Delta-E= -0.000000002486 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.659735688276669 IErMin=17 ErrMin= 5.31D-07 ErrMax= 5.31D-07 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.587D-03 0.127D-02-0.100D-02 0.303D-03-0.160D-02 Coeff-Com: 0.967D-03 0.312D-02-0.340D-03 0.751D-02-0.461D-02-0.315D-02 Coeff-Com: -0.196D-01 0.596D-01-0.108D+00-0.356D+00 0.142D+01 Coeff: 0.163D-03-0.587D-03 0.127D-02-0.100D-02 0.303D-03-0.160D-02 Coeff: 0.967D-03 0.312D-02-0.340D-03 0.751D-02-0.461D-02-0.315D-02 Coeff: -0.196D-01 0.596D-01-0.108D+00-0.356D+00 0.142D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.62D-07 MaxDP=1.69D-05 DE=-2.49D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.659735687604780 Delta-E= -0.000000000672 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.659735687604780 IErMin=18 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 8.31D-12 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-04 0.220D-03-0.477D-03 0.522D-03-0.476D-03 0.930D-03 Coeff-Com: -0.497D-03-0.132D-02 0.469D-03 0.906D-03-0.159D-02 0.630D-02 Coeff-Com: 0.309D-02-0.214D-01 0.443D-01-0.431D-01-0.592D+00 0.160D+01 Coeff: -0.619D-04 0.220D-03-0.477D-03 0.522D-03-0.476D-03 0.930D-03 Coeff: -0.497D-03-0.132D-02 0.469D-03 0.906D-03-0.159D-02 0.630D-02 Coeff: 0.309D-02-0.214D-01 0.443D-01-0.431D-01-0.592D+00 0.160D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=1.07D-05 DE=-6.72D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.659735687403327 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.659735687403327 IErMin=19 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 8.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-04-0.188D-03 0.443D-03-0.790D-03 0.107D-02-0.101D-02 Coeff-Com: -0.138D-03 0.701D-03 0.506D-03 0.523D-03-0.590D-03-0.269D-02 Coeff-Com: -0.122D-02 0.528D-02-0.123D-01-0.811D-03 0.123D+00-0.662D+00 Coeff-Com: 0.155D+01 Coeff: 0.522D-04-0.188D-03 0.443D-03-0.790D-03 0.107D-02-0.101D-02 Coeff: -0.138D-03 0.701D-03 0.506D-03 0.523D-03-0.590D-03-0.269D-02 Coeff: -0.122D-02 0.528D-02-0.123D-01-0.811D-03 0.123D+00-0.662D+00 Coeff: 0.155D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=5.19D-06 DE=-2.01D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.659735687368084 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.659735687368084 IErMin=20 ErrMin= 5.93D-08 ErrMax= 5.93D-08 EMaxC= 1.00D-01 BMatC= 3.07D-13 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-05-0.134D-04 0.457D-04-0.948D-04-0.124D-03 0.498D-03 Coeff-Com: -0.307D-03-0.257D-03-0.121D-03-0.277D-03 0.766D-03-0.241D-03 Coeff-Com: 0.534D-03 0.153D-02 0.724D-03 0.122D-01-0.324D-01 0.102D+00 Coeff-Com: -0.557D+00 0.147D+01 Coeff: 0.292D-05-0.134D-04 0.457D-04-0.948D-04-0.124D-03 0.498D-03 Coeff: -0.307D-03-0.257D-03-0.121D-03-0.277D-03 0.766D-03-0.241D-03 Coeff: 0.534D-03 0.153D-02 0.724D-03 0.122D-01-0.324D-01 0.102D+00 Coeff: -0.557D+00 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=1.31D-06 DE=-3.52D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.659735687361945 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.659735687361945 IErMin=20 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 5.94D-14 BMatP= 3.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-05-0.797D-05 0.148D-04 0.696D-04-0.201D-03 0.160D-03 Coeff-Com: 0.141D-03-0.211D-04-0.172D-03-0.109D-03-0.200D-03 0.363D-03 Coeff-Com: 0.896D-03-0.200D-02 0.320D-03 0.876D-02-0.125D-01 0.820D-01 Coeff-Com: -0.593D+00 0.152D+01 Coeff: 0.110D-05-0.797D-05 0.148D-04 0.696D-04-0.201D-03 0.160D-03 Coeff: 0.141D-03-0.211D-04-0.172D-03-0.109D-03-0.200D-03 0.363D-03 Coeff: 0.896D-03-0.200D-02 0.320D-03 0.876D-02-0.125D-01 0.820D-01 Coeff: -0.593D+00 0.152D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=4.75D-07 DE=-6.14D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.659735687362172 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.41D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.659735687361945 IErMin=20 ErrMin= 9.41D-09 ErrMax= 9.41D-09 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 5.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.84D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.84D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.84D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.90D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.91D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.684D-04 0.359D-04 0.256D-04 0.736D-04 0.329D-04-0.425D-04 Coeff-Com: 0.393D-03-0.397D-05-0.789D-04-0.224D-02 0.636D-02-0.126D-01 Coeff-Com: 0.111D+00-0.673D+00 0.157D+01 Coeff: -0.684D-04 0.359D-04 0.256D-04 0.736D-04 0.329D-04-0.425D-04 Coeff: 0.393D-03-0.397D-05-0.789D-04-0.224D-02 0.636D-02-0.126D-01 Coeff: 0.111D+00-0.673D+00 0.157D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.95D-07 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.659735687362968 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.27D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=14 EnMin= 0.659735687361945 IErMin=16 ErrMin= 3.27D-09 ErrMax= 3.27D-09 EMaxC= 1.00D-01 BMatC= 1.32D-15 BMatP= 1.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.06D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.250D-04-0.295D-04 0.527D-05-0.920D-05-0.128D-04-0.185D-04 Coeff-Com: -0.322D-04-0.154D-03 0.258D-03-0.149D-02 0.488D-02-0.164D-01 Coeff-Com: 0.120D+00-0.547D+00 0.144D+01 Coeff: 0.250D-04-0.295D-04 0.527D-05-0.920D-05-0.128D-04-0.185D-04 Coeff: -0.322D-04-0.154D-03 0.258D-03-0.149D-02 0.488D-02-0.164D-01 Coeff: 0.120D+00-0.547D+00 0.144D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.10D-09 MaxDP=5.67D-08 DE= 7.96D-13 OVMax= 0.00D+00 Cycle 24 Pass 2 IDiag 1: RMSDP=5.10D-09 MaxDP=5.67D-08 DE= 7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.659735687363 A.U. after 24 cycles Convg = 0.5102D-08 -V/T = 1.0053 KE=-1.253576991012D+02 PE=-9.230837216318D+02 EE= 4.984526395342D+02 Leave Link 502 at Fri May 8 13:10:38 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 Fri May 8 13:10:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 13:10:38 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 203.9224898032 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:10:39 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 1.736D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 13:10:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:10:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= -230.906965935878 Leave Link 401 at Fri May 8 13:10:40 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:10:42 2009, MaxMem= 157286400 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000056 CU -0.000085 UV -0.000064 TOTAL -230.568921 ITN= 1 MaxIt= 64 E= -230.5687154941 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5690230678 DE=-3.08D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5690835162 DE=-6.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5691011288 DE=-1.76D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5691086799 DE=-7.55D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5691125535 DE=-3.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5691151252 DE=-2.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5691168542 DE=-1.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5691180910 DE=-1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5691189581 DE=-8.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5691195722 DE=-6.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5691200010 DE=-4.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5691203006 DE=-3.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5691205086 DE=-2.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5691206529 DE=-1.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5691207529 DE=-1.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5691208222 DE=-6.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5691208702 DE=-4.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5691209035 DE=-3.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5691209267 DE=-2.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5691209428 DE=-1.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5691209541 DE=-1.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5691209620 DE=-7.88D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5700483336 ( 4) 0.8789058 ( 6)-0.2384322 ( 20) 0.1952291 ( 47)-0.1472606 ( 24) 0.1126171 ( 5)-0.1001774 ( 22) 0.0940435 ( 37) 0.0930247 ( 58) 0.0806249 ( 21)-0.0782589 ( 137)-0.0746835 ( 113) 0.0736626 ( 7)-0.0684288 ( 71)-0.0675190 ( 70)-0.0647841 ( 1) 0.0637672 ( 106) 0.0548723 ( 76) 0.0546861 ( 19)-0.0499706 ( 45) 0.0446355 ( 26) 0.0396544 ( 99)-0.0373738 ( 28) 0.0334640 ( 107)-0.0324148 ( 39)-0.0307334 ( 32)-0.0288286 ( 66) 0.0269809 ( 154)-0.0261468 ( 56) 0.0255013 ( 166)-0.0241415 ( 68) 0.0233852 ( 125)-0.0232809 ( 63) 0.0232054 ( 72)-0.0221551 ( 149) 0.0209973 ( 108)-0.0198710 ( 103) 0.0191540 ( 52)-0.0190287 ( 3)-0.0182591 ( 173)-0.0177160 ( 124) 0.0175823 ( 150) 0.0172732 ( 86)-0.0170260 ( 2) 0.0168484 ( 132) 0.0168187 ( 102)-0.0165903 ( 49)-0.0158115 ( 25) 0.0150419 ( 77) 0.0145825 ( 168)-0.0140428 ( ( 2) EIGENVALUE -230.5691209675 ( 1) 0.8596196 ( 3)-0.2474841 ( 2) 0.2228778 ( 13)-0.1572729 ( 9)-0.1496577 ( 31)-0.1360426 ( 64) 0.1065656 ( 36) 0.0872162 ( 17) 0.0745767 ( 30)-0.0737532 ( 69)-0.0701912 ( 4)-0.0650925 ( 43)-0.0641598 ( 101)-0.0637143 ( 41) 0.0552269 ( 73) 0.0522621 ( 23) 0.0485208 ( 57)-0.0400854 ( 67) 0.0397171 ( 33) 0.0377068 ( 105)-0.0367108 ( 42)-0.0357351 ( 78)-0.0351788 ( 62)-0.0328412 ( 38)-0.0324779 ( 48)-0.0315626 ( 60)-0.0306930 ( 84) 0.0303461 ( 50)-0.0286271 ( 46) 0.0252296 ( 34)-0.0249627 ( 90)-0.0244496 ( 14)-0.0230579 ( 85) 0.0229430 ( 135) 0.0227986 ( 29)-0.0227149 ( 53)-0.0224903 ( 40)-0.0221393 ( 93) 0.0218993 ( 142)-0.0217509 ( 88) 0.0217366 ( 160) 0.0215381 ( 15)-0.0214890 ( 110) 0.0211672 ( 171) 0.0204571 ( 126)-0.0203898 ( 12)-0.0193559 ( 51)-0.0192698 ( 10)-0.0189403 ( 152) 0.0187936 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193865D+01 2 -0.158531D-02 0.184099D+01 3 -0.531092D-02 -0.349597D-01 0.174867D+01 4 0.743643D-01 0.152858D+00 0.408403D+00 0.257355D+00 5 -0.602723D-02 0.351428D+00 0.457028D-01 0.212878D-01 0.142420D+00 6 -0.119750D-02 0.148886D-01 -0.718510D-01 0.306198D-01 0.288702D-03 6 6 0.719168D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191972D+01 2 0.158527D-02 0.980023D+00 3 0.531089D-02 0.349597D-01 0.183941D+01 4 -0.743643D-01 -0.152858D+00 -0.408403D+00 0.103526D+01 5 0.602723D-02 -0.351427D+00 -0.457028D-01 -0.212878D-01 0.131045D+00 6 0.119744D-02 -0.148886D-01 0.718510D-01 -0.306198D-01 -0.288669D-03 6 6 0.945424D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192918D+01 2 -0.162450D-07 0.141051D+01 3 -0.132681D-07 -0.448323D-08 0.179404D+01 4 0.407931D-08 -0.633812D-07 -0.387461D-08 0.646309D+00 5 0.247696D-08 0.242789D-07 0.360703D-07 0.853230D-08 0.136733D+00 6 -0.281593D-07 -0.422882D-08 0.900412D-10 -0.835201D-09 0.163141D-07 6 6 0.832296D-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 Fri May 8 13:13:28 2009, MaxMem= 157286400 cpu: 161.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:13:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:13:28 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0009274 Derivative Coupling 0.0011769871 0.0007976380 0.0034096311 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002515498 0.0002316438 0.0009477316 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0153172885 0.0122187329 0.0488635765 -0.0529759101 -0.0091490443 -0.0109964224 0.0427986561 -0.0031868130 -0.0405956983 0.0473956734 -0.0226424459 -0.0344773685 0.0020010800 -0.0069626375 0.0026072666 -0.0693082581 -0.0005321996 -0.0204159484 -0.0009421694 0.0090696535 -0.0006331851 0.0129342261 0.0219617841 0.0479664727 -0.0005477547 0.0036202229 0.0023232750 0.0018986313 -0.0054265349 0.0010006693 Unscaled Gradient Difference 0.0012436269 -0.0015289141 -0.0011296457 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004054744 -0.0002693376 -0.0001415867 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0072658460 -0.0165436421 -0.0145490850 0.0470430264 0.0105813354 -0.0099430997 0.0193246742 0.0095731713 0.0018838188 -0.0227175063 -0.0212583785 0.1208293930 0.0011830823 0.0123158629 -0.0053474867 -0.0388223946 -0.0740715478 -0.0562538607 0.0027441046 0.0080317596 -0.0021302865 -0.0239360092 0.1088603635 -0.0398636675 0.0093374033 -0.0142127238 0.0214699627 -0.0022603791 -0.0214779488 -0.0148244561 Gradient of iOther State 0.0050112770 -0.0022411279 0.0009324182 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008775424 -0.0015139607 0.0003477885 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0033475025 0.0048173064 0.0065372270 -0.0145582218 -0.0024006840 -0.0007526613 0.0026667668 -0.0010367480 -0.0036732926 0.0118005233 -0.0005443247 -0.0121489416 0.0004249339 -0.0020131673 0.0007789089 -0.0055129918 0.0041014108 0.0007434404 -0.0001442783 0.0002402816 -0.0000546889 -0.0030274276 -0.0030252794 0.0074827430 -0.0012382877 0.0019063200 -0.0018995202 0.0003526612 0.0017099731 0.0017065785 Gradient of iVec State. 0.0062549038 -0.0037700420 -0.0001972275 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004720680 -0.0017832982 0.0002062018 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0106133485 -0.0117263357 -0.0080118580 0.0324848046 0.0081806514 -0.0106957610 0.0219914411 0.0085364233 -0.0017894738 -0.0109169831 -0.0218027032 0.1086804515 0.0016080162 0.0103026956 -0.0045685778 -0.0443353864 -0.0699701370 -0.0555104203 0.0025998264 0.0082720413 -0.0021849754 -0.0269634367 0.1058350841 -0.0323809245 0.0080991156 -0.0123064038 0.0195704425 -0.0019077179 -0.0197679758 -0.0131178776 The angle between DerCp and UGrDif has cos=-0.103 and it is: 1.674 rad or : 95.93 degrees. The length**2 of DerCp is:0.0216 and GrDif is:0.0449 But the length of DerCp is:0.1470 and GrDif is:0.2118 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1470) and UGrDif(L=0.2118) is 95.93 degs Angle of Force (L=0.1972) and UGrDif(L=0.2118) is 6.67 degs Angle of Force (L=0.1972) and DerCp (L=0.1470) is 90.17 degs Projected Gradient of iVec State. 0.0049342560 -0.0024495846 0.0003975064 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008168549 -0.0015629904 0.0002104649 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0017575466 0.0020771387 -0.0010205721 -0.0043041755 -0.0004679167 0.0000773527 -0.0018401709 0.0000243718 0.0019334450 0.0039027954 0.0011130289 0.0004682024 0.0002326267 -0.0002614044 0.0000744680 0.0012895761 -0.0007069072 -0.0002055765 0.0001637607 -0.0004554424 -0.0001095282 -0.0063512707 0.0011809381 -0.0016217462 -0.0005491175 0.0004809901 -0.0007987428 -0.0000526819 0.0010277780 0.0005947266 Projected Ivec Gradient: RMS= 0.00115 MAX= 0.00635 Leave Link 1003 at Fri May 8 13:14:22 2009, MaxMem= 157286400 cpu: 53.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.108680451 RMS 0.019520977 Leave Link 716 at Fri May 8 13:14:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:14:22 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.494543748 ECS= 2.215875197 EG= 0.231682129 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.942101074 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 120.2265229089 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:14:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:14:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:14:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:14:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.217657207046671 DIIS: error= 1.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.217657207046671 IErMin= 1 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 7.04D-05 BMatP= 7.04D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-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=5.85D-04 MaxDP=3.89D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.217372217004055 Delta-E= -0.000284990043 Rises=F Damp=F DIIS: error= 6.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.217372217004055 IErMin= 2 ErrMin= 6.49D-04 ErrMax= 6.49D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 7.04D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03 Coeff-Com: -0.608D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.604D+00 0.160D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=4.63D-04 MaxDP=3.07D-03 DE=-2.85D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.217290853740309 Delta-E= -0.000081363264 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.217290853740309 IErMin= 3 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 1.28D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.278D+00-0.871D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.277D+00-0.870D+00 0.159D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=8.12D-04 DE=-8.14D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.217285363910861 Delta-E= -0.000005489829 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.217285363910861 IErMin= 4 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 6.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D+00 0.592D+00-0.122D+01 0.181D+01 Coeff: -0.184D+00 0.592D+00-0.122D+01 0.181D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=2.34D-04 DE=-5.49D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.217284853640422 Delta-E= -0.000000510270 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.217284853640422 IErMin= 5 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 6.31D-09 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-01-0.322D+00 0.677D+00-0.117D+01 0.172D+01 Coeff: 0.995D-01-0.322D+00 0.677D+00-0.117D+01 0.172D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=1.29D-04 DE=-5.10D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.217284721888902 Delta-E= -0.000000131752 Rises=F Damp=F DIIS: error= 9.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.217284721888902 IErMin= 6 ErrMin= 9.29D-06 ErrMax= 9.29D-06 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 6.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-01 0.234D+00-0.497D+00 0.939D+00-0.205D+01 0.245D+01 Coeff: -0.720D-01 0.234D+00-0.497D+00 0.939D+00-0.205D+01 0.245D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=1.77D-04 DE=-1.32D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.217284607825263 Delta-E= -0.000000114064 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.217284607825263 IErMin= 7 ErrMin= 6.73D-06 ErrMax= 6.73D-06 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-01-0.109D+00 0.232D+00-0.497D+00 0.158D+01-0.307D+01 Coeff-Com: 0.282D+01 Coeff: 0.333D-01-0.109D+00 0.232D+00-0.497D+00 0.158D+01-0.307D+01 Coeff: 0.282D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=2.25D-04 DE=-1.14D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.217284522996820 Delta-E= -0.000000084828 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.217284522996820 IErMin= 8 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-02-0.238D-01 0.457D-01-0.561D-01-0.689D-01 0.618D+00 Coeff-Com: -0.158D+01 0.206D+01 Coeff: 0.751D-02-0.238D-01 0.457D-01-0.561D-01-0.689D-01 0.618D+00 Coeff: -0.158D+01 0.206D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=1.66D-04 DE=-8.48D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.217284497610436 Delta-E= -0.000000025386 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.217284497610436 IErMin= 9 ErrMin= 8.43D-07 ErrMax= 8.43D-07 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 5.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.693D-02-0.133D-01 0.268D-01-0.810D-01 0.120D+00 Coeff-Com: 0.586D-01-0.508D+00 0.139D+01 Coeff: -0.230D-02 0.693D-02-0.133D-01 0.268D-01-0.810D-01 0.120D+00 Coeff: 0.586D-01-0.508D+00 0.139D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=3.55D-05 DE=-2.54D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.217284496061296 Delta-E= -0.000000001549 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.217284496061296 IErMin=10 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 9.21D-12 BMatP= 8.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03 0.952D-03-0.250D-02 0.451D-02-0.130D-01 0.256D-01 Coeff-Com: -0.776D-01 0.166D+00-0.546D+00 0.144D+01 Coeff: -0.227D-03 0.952D-03-0.250D-02 0.451D-02-0.130D-01 0.256D-01 Coeff: -0.776D-01 0.166D+00-0.546D+00 0.144D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=1.11D-05 DE=-1.55D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.217284495924275 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 7.88D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.217284495924275 IErMin=11 ErrMin= 7.88D-08 ErrMax= 7.88D-08 EMaxC= 1.00D-01 BMatC= 6.47D-13 BMatP= 9.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-04 0.133D-03-0.460D-04 0.411D-03-0.744D-03 0.902D-03 Coeff-Com: 0.196D-01-0.522D-01 0.146D+00-0.518D+00 0.140D+01 Coeff: -0.633D-04 0.133D-03-0.460D-04 0.411D-03-0.744D-03 0.902D-03 Coeff: 0.196D-01-0.522D-01 0.146D+00-0.518D+00 0.140D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.06D-06 DE=-1.37D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.217284495918989 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.11D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.217284495918989 IErMin=12 ErrMin= 2.11D-08 ErrMax= 2.11D-08 EMaxC= 1.00D-01 BMatC= 5.01D-14 BMatP= 6.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-04-0.133D-03 0.213D-03-0.519D-03 0.880D-03-0.212D-02 Coeff-Com: -0.213D-02 0.108D-01-0.377D-01 0.155D+00-0.592D+00 0.147D+01 Coeff: 0.469D-04-0.133D-03 0.213D-03-0.519D-03 0.880D-03-0.212D-02 Coeff: -0.213D-02 0.108D-01-0.377D-01 0.155D+00-0.592D+00 0.147D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=4.40D-08 MaxDP=2.14D-07 DE=-5.29D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.217284495918619 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.80D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.217284495918619 IErMin=13 ErrMin= 5.80D-09 ErrMax= 5.80D-09 EMaxC= 1.00D-01 BMatC= 3.25D-15 BMatP= 5.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-04 0.562D-04-0.935D-04 0.260D-03-0.547D-03 0.148D-02 Coeff-Com: 0.962D-04-0.398D-02 0.144D-01-0.617D-01 0.238D+00-0.751D+00 Coeff-Com: 0.156D+01 Coeff: -0.193D-04 0.562D-04-0.935D-04 0.260D-03-0.547D-03 0.148D-02 Coeff: 0.962D-04-0.398D-02 0.144D-01-0.617D-01 0.238D+00-0.751D+00 Coeff: 0.156D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=6.17D-08 DE=-3.69D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.217284495918563 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.34D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.217284495918563 IErMin=14 ErrMin= 1.34D-09 ErrMax= 1.34D-09 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.25D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.333D-04 0.647D-04-0.143D-03 0.260D-03-0.625D-03 Coeff-Com: 0.390D-03 0.508D-03-0.246D-02 0.131D-01-0.562D-01 0.207D+00 Coeff-Com: -0.612D+00 0.145D+01 Coeff: 0.106D-04-0.333D-04 0.647D-04-0.143D-03 0.260D-03-0.625D-03 Coeff: 0.390D-03 0.508D-03-0.246D-02 0.131D-01-0.562D-01 0.207D+00 Coeff: -0.612D+00 0.145D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.44D-09 MaxDP=1.48D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=2.44D-09 MaxDP=1.48D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.217284495919 A.U. after 15 cycles Convg = 0.2436D-08 -V/T = 1.0044 KE=-4.944532391513D+01 PE=-1.701002760167D+02 EE= 9.953636151879D+01 Leave Link 502 at Fri May 8 13:14:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:14:26 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.217284495919 ONIOM: gridpoint 2 method: high system: model energy: -230.569120967514 ONIOM: gridpoint 3 method: low system: real energy: 0.659735687363 ONIOM: extrapolated energy = -230.126669776070 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=0.1474) and UGrDif(L=0.2116) is 96.00 degs Angle of Force (L=0.1963) and UGrDif(L=0.2116) is 6.48 degs Angle of Force (L=0.1963) and DerCp (L=0.1474) is 90.21 degs Conical Intersection: SCoef= 0.00876419 EDif= -0.00092737 (' Scaled Projected Gradient of iVec State. ') 0.0035821027 -0.0017855121 0.0002790776 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005880555 -0.0011335788 0.0001513415 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020663963 0.0014617284 -0.0011161340 -0.0037873983 -0.0003511218 -0.0000363405 -0.0016148933 0.0001310632 0.0019463966 0.0036576286 0.0008701273 0.0018159818 0.0002462940 -0.0001247223 0.0000150376 0.0008403589 -0.0015374913 -0.0008403933 0.0001943375 -0.0003635666 -0.0001335400 -0.0052507006 0.0017248267 -0.0019525883 -0.0004445385 0.0003223681 -0.0005575579 -0.0000776427 0.0007858791 0.0004287188 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:14:26 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 -0.003582103 0.001785512 -0.000279078 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 -0.000588055 0.001133579 -0.000151341 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.002066396 -0.001461728 0.001116134 26 6 0.003787398 0.000351122 0.000036340 27 6 0.001614893 -0.000131063 -0.001946397 28 6 -0.003657629 -0.000870127 -0.001815982 29 1 -0.000246294 0.000124722 -0.000015038 30 6 -0.000840359 0.001537491 0.000840393 31 1 -0.000194338 0.000363567 0.000133540 32 6 0.005250701 -0.001724827 0.001952588 33 1 0.000444538 -0.000322368 0.000557558 34 1 0.000077643 -0.000785879 -0.000428719 ------------------------------------------------------------------- Cartesian Forces: Max 0.005250701 RMS 0.001007506 Leave Link 716 at Fri May 8 13:14:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003298376 RMS 0.000359528 Search for a local minimum. Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.00317 0.00504 0.00675 0.00966 0.00995 Eigenvalues --- 0.01082 0.01337 0.01457 0.01522 0.01651 Eigenvalues --- 0.01699 0.01948 0.01980 0.02296 0.02578 Eigenvalues --- 0.03396 0.03532 0.03790 0.03945 0.04029 Eigenvalues --- 0.04127 0.04156 0.04461 0.04853 0.05006 Eigenvalues --- 0.05120 0.05467 0.05719 0.06076 0.06197 Eigenvalues --- 0.06328 0.06515 0.06655 0.06911 0.07007 Eigenvalues --- 0.07278 0.07773 0.07901 0.08030 0.08181 Eigenvalues --- 0.08388 0.09696 0.09766 0.09984 0.10314 Eigenvalues --- 0.11338 0.11690 0.12224 0.12340 0.13581 Eigenvalues --- 0.15118 0.15321 0.15838 0.15916 0.15984 Eigenvalues --- 0.16122 0.17206 0.18471 0.19991 0.21458 Eigenvalues --- 0.22514 0.23209 0.24906 0.26218 0.26463 Eigenvalues --- 0.27840 0.28235 0.30029 0.30185 0.30686 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31440 0.31461 0.31609 Eigenvalues --- 0.32328 0.33020 0.33609 0.35408 0.36455 Eigenvalues --- 0.36638 0.36727 0.36826 0.40336 0.44407 Eigenvalues --- 0.511971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 74.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02431406 RMS(Int)= 0.00024248 Iteration 2 RMS(Cart)= 0.00038539 RMS(Int)= 0.00008845 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.91407 -0.00041 0.00000 -0.00561 -0.00548 2.90859 R4 2.79302 0.00330 0.00000 0.00445 0.00454 2.79756 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.78077 0.00002 0.00000 -0.00860 -0.00863 2.77214 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.85590 0.00025 0.00000 -0.00294 -0.00305 2.85285 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.13247 0.00010 0.00000 0.00037 0.00041 2.13289 R13 2.81184 -0.00049 0.00000 -0.01495 -0.01509 2.79675 R14 3.38267 0.00020 0.00000 0.00998 0.00984 3.39252 R15 2.64459 0.00017 0.00000 -0.00143 -0.00155 2.64304 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.14412 -0.00013 0.00000 0.00285 0.00279 2.14691 R18 2.82663 -0.00029 0.00000 -0.01131 -0.01152 2.81511 R19 2.16552 -0.00003 0.00000 0.00193 0.00186 2.16737 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.75363 -0.00029 0.00000 -0.01261 -0.01268 2.74095 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.78896 -0.00031 0.00000 -0.00345 -0.00336 2.78559 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.80528 -0.00023 0.00000 -0.00388 -0.00368 2.80160 R29 2.64035 -0.00143 0.00000 0.00094 0.00098 2.64133 R30 2.63868 -0.00133 0.00000 -0.00296 -0.00292 2.63577 R31 2.76366 0.00197 0.00000 0.00100 0.00116 2.76482 R32 2.02933 -0.00006 0.00000 -0.00022 -0.00022 2.02911 R33 2.76933 0.00074 0.00000 0.00103 0.00109 2.77042 R34 2.02910 0.00002 0.00000 -0.00008 -0.00008 2.02902 R35 2.74655 0.00130 0.00000 0.00263 0.00272 2.74927 R36 2.03671 -0.00023 0.00000 -0.00055 -0.00055 2.03616 R37 2.75195 -0.00022 0.00000 -0.00205 -0.00202 2.74993 R38 2.03615 -0.00010 0.00000 -0.00023 -0.00023 2.03593 A1 1.77022 -0.00001 0.00000 -0.00400 -0.00405 1.76617 A2 1.91115 0.00002 0.00000 -0.00202 -0.00203 1.90912 A3 2.08523 -0.00008 0.00000 -0.00276 -0.00271 2.08252 A4 1.95842 0.00000 0.00000 -0.00466 -0.00462 1.95380 A5 2.11498 0.00009 0.00000 -0.00501 -0.00513 2.10985 A6 1.62087 -0.00003 0.00000 0.01969 0.01966 1.64053 A7 1.81031 -0.00006 0.00000 0.00211 0.00212 1.81242 A8 1.96632 -0.00015 0.00000 0.00099 0.00110 1.96742 A9 1.93508 0.00033 0.00000 -0.00662 -0.00681 1.92827 A10 1.88160 0.00005 0.00000 0.00110 0.00107 1.88267 A11 1.86989 -0.00015 0.00000 0.00234 0.00248 1.87237 A12 1.98825 -0.00004 0.00000 0.00063 0.00060 1.98885 A13 1.88698 0.00011 0.00000 0.00120 0.00111 1.88809 A14 1.96076 -0.00032 0.00000 0.00009 0.00017 1.96094 A15 1.83599 0.00035 0.00000 -0.00308 -0.00308 1.83292 A16 1.90503 0.00006 0.00000 0.00049 0.00049 1.90552 A17 1.87963 -0.00006 0.00000 0.00118 0.00113 1.88076 A18 1.99080 -0.00012 0.00000 0.00016 0.00020 1.99100 A19 1.78274 -0.00025 0.00000 -0.00533 -0.00531 1.77743 A20 1.99486 0.00017 0.00000 0.01059 0.01068 2.00554 A21 2.03329 0.00003 0.00000 -0.01203 -0.01215 2.02115 A22 1.46694 0.00019 0.00000 0.01467 0.01471 1.48165 A23 1.86025 0.00007 0.00000 0.00120 0.00118 1.86142 A24 1.84173 0.00000 0.00000 -0.00064 -0.00063 1.84110 A25 2.73717 0.00006 0.00000 -0.00109 -0.00116 2.73601 A26 1.92910 -0.00005 0.00000 0.00532 0.00527 1.93437 A27 1.58943 0.00000 0.00000 -0.00099 -0.00099 1.58844 A28 1.75129 -0.00005 0.00000 -0.00109 -0.00112 1.75017 A29 1.92818 0.00010 0.00000 0.00111 0.00107 1.92925 A30 2.15858 -0.00006 0.00000 -0.01364 -0.01368 2.14489 A31 1.80721 0.00007 0.00000 0.00000 0.00001 1.80723 A32 1.72203 -0.00005 0.00000 -0.00330 -0.00328 1.71875 A33 2.01740 -0.00001 0.00000 0.01529 0.01533 2.03273 A34 2.67128 -0.00017 0.00000 0.00330 0.00330 2.67458 A35 1.87105 0.00000 0.00000 0.00080 0.00066 1.87171 A36 1.88856 0.00010 0.00000 0.00413 0.00423 1.89279 A37 2.10137 -0.00017 0.00000 -0.01000 -0.00996 2.09141 A38 1.86078 -0.00002 0.00000 0.00148 0.00148 1.86226 A39 1.88392 0.00015 0.00000 0.00088 0.00084 1.88477 A40 1.84562 -0.00005 0.00000 0.00387 0.00386 1.84948 A41 1.97756 -0.00002 0.00000 -0.00073 -0.00082 1.97673 A42 1.96567 0.00008 0.00000 0.00541 0.00556 1.97124 A43 1.67337 -0.00012 0.00000 -0.01209 -0.01221 1.66116 A44 1.93154 -0.00002 0.00000 0.00168 0.00164 1.93318 A45 2.00506 0.00010 0.00000 0.00258 0.00272 2.00778 A46 1.89741 -0.00003 0.00000 0.00199 0.00191 1.89932 A47 1.91675 -0.00012 0.00000 -0.00243 -0.00251 1.91424 A48 1.99245 -0.00012 0.00000 -0.01008 -0.01003 1.98242 A49 1.76831 0.00041 0.00000 0.03137 0.03127 1.79958 A50 1.82271 0.00007 0.00000 -0.00537 -0.00546 1.81725 A51 2.00340 -0.00007 0.00000 -0.00234 -0.00236 2.00104 A52 1.96612 -0.00018 0.00000 -0.01137 -0.01142 1.95470 A53 2.15755 -0.00059 0.00000 -0.00324 -0.00307 2.15449 A54 2.15725 -0.00027 0.00000 0.00256 0.00216 2.15941 A55 1.96352 0.00088 0.00000 0.00349 0.00331 1.96684 A56 2.01631 -0.00004 0.00000 0.00096 0.00099 2.01730 A57 2.15621 0.00027 0.00000 -0.00139 -0.00143 2.15478 A58 2.10691 -0.00021 0.00000 0.00128 0.00124 2.10815 A59 1.34759 0.00020 0.00000 -0.00101 -0.00101 1.34658 A60 1.35129 -0.00001 0.00000 0.00295 0.00294 1.35423 A61 2.07014 -0.00030 0.00000 0.00331 0.00332 2.07346 A62 2.01615 0.00008 0.00000 -0.00430 -0.00421 2.01194 A63 2.15677 0.00015 0.00000 0.00112 0.00105 2.15781 A64 2.10670 -0.00022 0.00000 0.00252 0.00248 2.10918 A65 2.12070 -0.00113 0.00000 -0.01124 -0.01122 2.10947 A66 2.07389 0.00041 0.00000 0.00764 0.00763 2.08152 A67 2.08164 0.00075 0.00000 0.00422 0.00420 2.08584 A68 2.12026 -0.00040 0.00000 -0.00875 -0.00876 2.11150 A69 2.07480 0.00005 0.00000 0.00501 0.00501 2.07981 A70 2.08168 0.00036 0.00000 0.00312 0.00312 2.08479 A71 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-2.93559 0.00000 0.00000 0.01975 0.01976 -2.91583 D48 -0.43275 0.00004 0.00000 0.03043 0.03033 -0.40241 D49 -2.82993 -0.00004 0.00000 0.02349 0.02350 -2.80643 D50 -0.93098 0.00005 0.00000 0.02335 0.02334 -0.90764 D51 1.57186 0.00009 0.00000 0.03404 0.03391 1.60577 D52 -1.97860 -0.00001 0.00000 0.01662 0.01659 -1.96201 D53 -0.07966 0.00008 0.00000 0.01648 0.01643 -0.06323 D54 2.42319 0.00012 0.00000 0.02717 0.02700 2.45019 D55 0.68132 -0.00016 0.00000 -0.01890 -0.01867 0.66264 D56 2.83955 -0.00041 0.00000 -0.00907 -0.00894 2.83061 D57 -2.00467 -0.00004 0.00000 -0.00214 -0.00211 -2.00678 D58 -1.18787 -0.00001 0.00000 -0.03969 -0.03959 -1.22746 D59 0.97037 -0.00025 0.00000 -0.02986 -0.02986 0.94051 D60 2.40933 0.00012 0.00000 -0.02293 -0.02303 2.38631 D61 2.71522 -0.00014 0.00000 -0.03135 -0.03118 2.68404 D62 -1.40973 -0.00038 0.00000 -0.02152 -0.02145 -1.43118 D63 0.02924 -0.00001 0.00000 -0.01459 -0.01462 0.01462 D64 2.11395 -0.00002 0.00000 -0.00609 -0.00608 2.10788 D65 -2.30726 -0.00001 0.00000 -0.00691 -0.00695 -2.31421 D66 -0.44517 -0.00003 0.00000 -0.00476 -0.00471 -0.44988 D67 -0.82380 -0.00014 0.00000 -0.00060 -0.00052 -0.82432 D68 1.17707 -0.00011 0.00000 0.00355 0.00362 1.18070 D69 -2.98357 -0.00022 0.00000 0.00510 0.00525 -2.97832 D70 -2.72007 -0.00001 0.00000 0.00853 0.00847 -2.71160 D71 -0.71920 0.00002 0.00000 0.01268 0.01262 -0.70658 D72 1.40334 -0.00009 0.00000 0.01423 0.01425 1.41759 D73 1.65000 -0.00006 0.00000 0.00530 0.00520 1.65521 D74 -2.63232 -0.00004 0.00000 0.00946 0.00935 -2.62296 D75 -0.50977 -0.00014 0.00000 0.01100 0.01098 -0.49879 D76 -0.18448 -0.00015 0.00000 -0.01665 -0.01655 -0.20103 D77 -2.28261 -0.00017 0.00000 -0.01118 -0.01118 -2.29380 D78 1.93567 0.00010 0.00000 -0.01566 -0.01564 1.92004 D79 -2.84668 -0.00003 0.00000 -0.01084 -0.01099 -2.85767 D80 -0.63749 0.00000 0.00000 -0.00457 -0.00469 -0.64218 D81 1.33647 -0.00007 0.00000 -0.00677 -0.00705 1.32942 D82 1.28288 -0.00003 0.00000 -0.00502 -0.00504 1.27784 D83 -2.79112 -0.00001 0.00000 0.00126 0.00127 -2.78985 D84 -0.81716 -0.00008 0.00000 -0.00095 -0.00109 -0.81826 D85 -0.70332 -0.00005 0.00000 -0.00896 -0.00897 -0.71229 D86 1.50587 -0.00003 0.00000 -0.00268 -0.00267 1.50320 D87 -2.80336 -0.00010 0.00000 -0.00489 -0.00503 -2.80839 D88 1.48738 -0.00001 0.00000 -0.01081 -0.01091 1.47647 D89 -2.75592 -0.00008 0.00000 -0.02563 -0.02570 -2.78163 D90 -0.63803 -0.00010 0.00000 -0.02418 -0.02447 -0.66249 D91 -0.59111 0.00004 0.00000 -0.00383 -0.00381 -0.59492 D92 1.44878 -0.00003 0.00000 -0.01864 -0.01860 1.43017 D93 -2.71651 -0.00005 0.00000 -0.01719 -0.01737 -2.73388 D94 -2.76587 0.00002 0.00000 -0.00952 -0.00952 -2.77539 D95 -0.72598 -0.00005 0.00000 -0.02434 -0.02432 -0.75030 D96 1.39191 -0.00007 0.00000 -0.02288 -0.02308 1.36883 D97 1.86786 -0.00011 0.00000 0.01386 0.01400 1.88186 D98 -1.38756 0.00016 0.00000 0.04693 0.04701 -1.34055 D99 -0.19599 -0.00020 0.00000 -0.00192 -0.00191 -0.19790 D100 2.83177 0.00007 0.00000 0.03114 0.03111 2.86288 D101 -2.27909 -0.00009 0.00000 0.01561 0.01558 -2.26352 D102 0.74866 0.00018 0.00000 0.04868 0.04859 0.79726 D103 -3.13104 0.00008 0.00000 0.04403 0.04403 -3.08701 D104 0.10330 -0.00003 0.00000 0.03348 0.03348 0.13678 D105 0.11314 -0.00010 0.00000 0.01423 0.01429 0.12743 D106 -2.93571 -0.00021 0.00000 0.00368 0.00374 -2.93196 D107 1.92136 -0.00040 0.00000 -0.04339 -0.04341 1.87795 D108 3.12842 -0.00032 0.00000 -0.03867 -0.03875 3.08967 D109 -0.10357 -0.00018 0.00000 -0.04681 -0.04684 -0.15042 D110 -1.32280 -0.00024 0.00000 -0.01399 -0.01392 -1.33672 D111 -0.11574 -0.00016 0.00000 -0.00927 -0.00927 -0.12501 D112 2.93545 -0.00002 0.00000 -0.01741 -0.01736 2.91809 D113 0.74678 -0.00029 0.00000 -0.01310 -0.01307 0.73372 D114 -2.52222 0.00002 0.00000 -0.00709 -0.00709 -2.52931 D115 -2.48472 -0.00016 0.00000 -0.00303 -0.00298 -2.48770 D116 0.52946 0.00015 0.00000 0.00298 0.00300 0.53246 D117 0.46769 0.00015 0.00000 -0.00064 -0.00069 0.46701 D118 -2.55116 0.00002 0.00000 0.00497 0.00495 -2.54621 D119 -0.73718 -0.00005 0.00000 -0.00301 -0.00299 -0.74017 D120 2.52715 -0.00018 0.00000 0.00260 0.00265 2.52980 D121 2.49200 -0.00021 0.00000 0.00494 0.00493 2.49693 D122 -0.52685 -0.00034 0.00000 0.01055 0.01056 -0.51629 D123 2.98775 -0.00054 0.00000 -0.01966 -0.01974 2.96802 D124 0.85963 0.00034 0.00000 0.00096 0.00091 0.86054 D125 1.28438 0.00003 0.00000 -0.00845 -0.00844 1.27593 D126 -1.25104 0.00025 0.00000 -0.00255 -0.00256 -1.25359 D127 -0.02588 -0.00083 0.00000 -0.02593 -0.02597 -0.05185 D128 -2.15400 0.00005 0.00000 -0.00531 -0.00533 -2.15933 D129 -1.72925 -0.00026 0.00000 -0.01472 -0.01468 -1.74393 D130 2.01852 -0.00003 0.00000 -0.00882 -0.00879 2.00973 D131 -2.97621 0.00041 0.00000 0.03286 0.03299 -2.94322 D132 -0.29531 -0.00008 0.00000 0.00680 0.00681 -0.28851 D133 0.53045 -0.00002 0.00000 0.00647 0.00648 0.53692 D134 1.24521 0.00030 0.00000 0.01445 0.01443 1.25964 D135 0.04217 0.00052 0.00000 0.02736 0.02746 0.06963 D136 2.72307 0.00003 0.00000 0.00129 0.00128 2.72435 D137 -2.73436 0.00009 0.00000 0.00096 0.00095 -2.73341 D138 -2.01959 0.00041 0.00000 0.00895 0.00890 -2.01069 Item Value Threshold Converged? Maximum Force 0.003298 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.097864 0.001800 NO RMS Displacement 0.024347 0.001200 NO Predicted change in Energy=-1.705789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:14:26 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 -2.824736 0.474591 0.852748 2 1 0 -3.078046 0.575374 1.942170 3 1 0 -3.601512 -0.262469 0.515664 4 6 0 -2.989116 1.839992 0.161604 5 1 0 -3.338403 1.577492 -0.871761 6 1 0 -3.779467 2.476139 0.640973 7 6 0 -1.689354 2.506466 0.026032 8 1 0 -1.244915 2.618828 1.050466 9 1 0 -1.776347 3.518536 -0.451148 10 6 0 -0.829587 1.533991 -0.744795 11 1 0 -0.747637 2.039823 -1.742073 12 1 0 -1.302078 0.526072 -0.931228 13 6 0 0.561575 1.382129 -0.263198 14 1 0 0.724201 2.390151 0.199533 15 1 0 0.601246 0.672810 0.623372 16 6 0 1.737339 1.368086 -1.177835 17 1 0 1.494557 0.667511 -2.021322 18 1 0 1.848568 2.389603 -1.628946 19 6 0 3.046769 1.013995 -0.664212 20 1 0 3.885983 1.311179 -1.347417 21 1 0 3.226393 1.395056 0.375324 22 6 0 2.777456 -0.433849 -0.600118 23 1 0 2.972797 -0.899430 -1.602767 24 1 0 3.461707 -0.987704 0.097117 25 6 0 1.364486 -0.493649 -0.155296 26 6 0 0.308620 -0.866123 -0.991995 27 6 0 0.957060 -0.275894 1.160767 28 6 0 -1.025230 -0.797486 -0.394721 29 1 0 0.447501 -1.253874 -1.983619 30 6 0 -0.491739 -0.313202 1.381828 31 1 0 1.637514 -0.178795 1.985638 32 6 0 -1.408496 0.324287 0.448677 33 1 0 -1.765563 -1.528916 -0.673825 34 1 0 -0.871575 -0.715199 2.306404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123015 0.000000 3 H 1.122615 1.735200 0.000000 4 C 1.539162 2.185768 2.218271 0.000000 5 H 2.110491 2.998372 2.319403 1.121940 0.000000 6 H 2.227679 2.407907 2.747243 1.122111 1.813965 7 C 2.470034 3.054369 3.400455 1.466953 2.094848 8 H 2.670707 2.886384 3.760510 2.106870 3.026884 9 H 3.473451 4.010560 4.308358 2.159580 2.526774 10 C 2.766783 3.632395 3.535476 2.361940 2.512403 11 H 3.673879 4.598811 4.306103 2.947566 2.771869 12 H 2.345999 3.378300 2.828903 2.401409 2.292518 13 C 3.679138 4.331436 4.543415 3.605205 3.952005 14 H 4.085464 4.559307 5.084105 3.754043 4.279350 15 H 3.439369 3.909720 4.306916 3.803452 4.309838 16 C 5.072882 5.792302 5.833522 4.935197 5.089272 17 H 5.191704 6.051980 5.768109 5.122812 5.050452 18 H 5.627241 6.349474 6.429324 5.187613 5.304481 19 C 6.088243 6.670756 6.871762 6.147858 6.413348 20 H 7.111565 7.736956 7.874644 7.058596 7.244924 21 H 6.139328 6.547735 7.027615 6.235078 6.684687 22 C 5.858382 6.462868 6.478084 6.245312 6.443835 23 H 6.444290 7.166193 6.936499 6.794251 6.819147 24 H 6.498358 6.972504 7.112680 7.043660 7.332152 25 C 4.416245 5.027749 5.016449 4.949763 5.188459 26 C 3.875372 4.707095 4.233977 4.419153 4.391638 27 C 3.867827 4.197300 4.604011 4.587767 5.100707 28 C 2.532307 3.399979 2.784290 3.335062 3.349456 29 H 4.662629 5.584573 4.860433 5.097483 4.856535 30 C 2.518614 2.791511 3.228545 3.515975 4.093517 31 H 4.649949 4.775685 5.441987 5.367337 6.000752 32 C 1.480405 2.254099 2.271142 2.208650 2.653040 33 H 2.732456 3.604730 2.527743 3.680294 3.487517 34 H 2.709899 2.582007 3.296100 3.951348 4.630594 6 7 8 9 10 6 H 0.000000 7 C 2.178909 0.000000 8 H 2.571381 1.122327 0.000000 9 H 2.508347 1.122298 1.829409 0.000000 10 C 3.392607 1.509662 2.138301 2.218333 0.000000 11 H 3.880885 2.056886 2.894962 2.216151 1.121225 12 H 3.523072 2.233448 2.882709 3.067613 1.128674 13 C 4.567168 2.532680 2.553144 3.172608 1.479976 14 H 4.526068 2.422577 2.157266 2.819465 2.009732 15 H 4.737399 2.994321 2.716193 3.860790 2.158887 16 C 5.913628 3.806235 3.927279 4.183121 2.608478 17 H 6.178534 4.208409 4.555022 4.614392 2.789616 18 H 6.069168 3.907621 4.098955 3.975137 2.947255 19 C 7.102033 5.013459 4.892256 5.438803 3.911909 20 H 8.004371 5.865105 5.812564 6.143103 4.759139 21 H 7.093756 5.051910 4.684658 5.497238 4.210100 22 C 7.280218 5.384227 5.312507 6.031638 4.111457 23 H 7.875399 5.999064 6.099744 6.587794 4.595191 24 H 8.045408 6.224766 6.005684 6.931379 5.048066 25 C 5.992824 4.284800 4.236785 5.103919 3.045125 26 C 5.527183 4.050017 4.327817 4.885165 2.667802 27 C 5.502596 4.004080 3.638719 4.946462 3.177885 28 C 4.401716 3.396203 3.715916 4.381257 2.365716 29 H 6.218420 4.769173 5.202669 5.483600 3.307240 30 C 4.374751 3.350073 3.045303 4.437593 2.837038 31 H 6.180654 4.703056 4.124274 5.591300 4.059000 32 C 3.207639 2.240406 2.377778 3.338896 1.795242 33 H 4.671720 4.096330 4.521950 5.052373 3.203512 34 H 4.627541 4.030879 3.582248 5.132954 3.790835 11 12 13 14 15 11 H 0.000000 12 H 1.804526 0.000000 13 C 2.081747 2.156919 0.000000 14 H 2.461478 2.976444 1.121016 0.000000 15 H 3.046890 2.461901 1.136095 1.773137 0.000000 16 C 2.635280 3.163520 1.489691 1.992036 2.240192 17 H 2.643607 3.004909 2.114743 2.914299 2.791494 18 H 2.622103 3.726410 2.129935 2.146518 3.094531 19 C 4.075737 4.384272 2.544116 2.834464 2.784755 20 H 4.707134 5.263610 3.497464 3.681589 3.883429 21 H 4.548847 4.792625 2.740279 2.698533 2.733964 22 C 4.455265 4.204007 2.884687 3.581937 2.730844 23 H 4.743442 4.556049 3.579657 4.373306 3.612739 24 H 5.501556 5.103201 3.762540 4.349061 3.349103 25 C 3.660246 2.958456 2.043246 2.975260 1.596711 26 C 3.181637 2.129847 2.376924 3.492244 2.250189 27 C 4.085953 3.181713 2.221063 2.843587 1.146924 28 C 3.153211 1.454748 2.699254 3.684383 2.417377 29 H 3.512142 2.708646 3.149821 4.256952 3.245327 30 C 3.919306 2.590610 2.586450 3.191308 1.655926 31 H 4.950458 4.200732 2.941325 3.259416 1.911767 32 C 2.859927 1.398635 2.346695 2.979642 2.047206 33 H 3.861764 2.122275 3.749449 4.724486 3.483117 34 H 4.898537 3.494045 3.613247 4.077819 2.632180 16 17 18 19 20 16 C 0.000000 17 H 1.123040 0.000000 18 H 1.122216 1.801356 0.000000 19 C 1.450447 2.090732 2.063661 0.000000 20 H 2.156077 2.566588 2.322352 1.122215 0.000000 21 H 2.151816 3.045076 2.627665 1.121654 1.846600 22 C 2.159298 2.208765 3.145345 1.474072 2.198274 23 H 2.616974 2.194467 3.475962 2.132498 2.405390 24 H 3.185702 3.331246 4.121616 2.181420 2.748009 25 C 2.156540 2.201650 3.274007 2.315613 3.322124 26 C 2.658470 2.194993 3.657444 3.337626 4.202915 27 C 2.963202 3.362232 3.960070 3.059615 4.169937 28 C 3.596493 3.337870 4.465374 4.464893 5.429007 29 H 3.031113 2.188485 3.919656 3.693272 4.336751 30 C 3.787795 4.060615 4.674072 4.297531 5.408497 31 H 3.522835 4.097853 4.439193 3.229621 4.287761 32 C 3.692064 3.827064 4.380698 4.643664 5.677272 33 H 4.573507 4.155529 5.415624 5.442888 6.360805 34 H 4.825602 5.122468 5.703153 5.212302 6.331743 21 22 23 24 25 21 H 0.000000 22 C 2.120831 0.000000 23 H 3.040036 1.122598 0.000000 24 H 2.410460 1.122984 1.770996 0.000000 25 C 2.704711 1.482541 2.201475 2.169364 0.000000 26 C 3.936481 2.536844 2.733495 3.338099 1.397731 27 C 2.925553 2.537618 3.476940 2.812700 1.394788 28 C 4.845256 3.825551 4.177798 4.517820 2.420823 29 H 4.505961 2.831113 2.578333 3.672294 2.182101 30 C 4.213751 3.824957 4.610258 4.211315 2.416791 31 H 2.755840 2.837367 3.896016 2.747458 2.181118 32 C 4.757533 4.381431 4.990154 5.056065 2.953512 33 H 5.879621 4.673716 4.869419 5.311461 3.337342 34 H 4.997558 4.673591 5.485868 4.871606 3.333019 26 27 28 29 30 26 C 0.000000 27 C 2.324484 0.000000 28 C 1.463080 2.573145 0.000000 29 H 1.073759 3.332155 2.214007 0.000000 30 C 2.565410 1.466042 1.917099 3.618462 0.000000 31 H 3.332368 1.073712 3.624789 4.280996 2.217289 32 C 2.537932 2.542272 1.454850 3.442584 1.455200 33 H 2.200627 3.514038 1.077488 2.586283 2.706713 34 H 3.506433 2.202131 2.706743 4.520446 1.077366 31 32 33 34 31 H 0.000000 32 C 3.448698 0.000000 33 H 4.525097 2.195875 0.000000 34 H 2.585759 2.195442 3.216071 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6001777 0.6194144 0.5334461 Leave Link 202 at Fri May 8 13:14:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 13:14:29 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= 467.722932259 ECS= 6.269619158 EG= 0.739709322 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.732260739 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.7402899821 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:14:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:14:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:14:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:14:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.649793777643367 DIIS: error= 2.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.649793777643367 IErMin= 1 ErrMin= 2.94D-03 ErrMax= 2.94D-03 EMaxC= 1.00D-01 BMatC= 7.07D-04 BMatP= 7.07D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-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=6.24D-04 MaxDP=6.12D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.647453916235577 Delta-E= -0.002339861408 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.647453916235577 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 9.53D-05 BMatP= 7.07D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.491D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.485D+00 0.149D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=4.38D-03 DE=-2.34D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.646986307167026 Delta-E= -0.000467609069 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.646986307167026 IErMin= 3 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 9.53D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.174D+00-0.638D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.174D+00-0.637D+00 0.146D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.26D-03 DE=-4.68D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.646962873201346 Delta-E= -0.000023433966 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.646962873201346 IErMin= 4 ErrMin= 4.78D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 3.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-01 0.300D+00-0.795D+00 0.157D+01 Coeff: -0.794D-01 0.300D+00-0.795D+00 0.157D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=4.85D-04 DE=-2.34D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.646959478316830 Delta-E= -0.000003394885 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.646959478316830 IErMin= 5 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 8.28D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-02-0.412D-01 0.155D+00-0.800D+00 0.168D+01 Coeff: 0.987D-02-0.412D-01 0.155D+00-0.800D+00 0.168D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=4.59D-04 DE=-3.39D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.646957722746379 Delta-E= -0.000001755570 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.646957722746379 IErMin= 6 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 8.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01-0.406D-01 0.860D-01 0.128D+00-0.122D+01 0.204D+01 Coeff: 0.112D-01-0.406D-01 0.860D-01 0.128D+00-0.122D+01 0.204D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=5.07D-04 DE=-1.76D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.646956528890655 Delta-E= -0.000001193856 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.646956528890655 IErMin= 7 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-02 0.328D-01-0.876D-01 0.174D+00 0.716D-02-0.869D+00 Coeff-Com: 0.175D+01 Coeff: -0.868D-02 0.328D-01-0.876D-01 0.174D+00 0.716D-02-0.869D+00 Coeff: 0.175D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=3.82D-04 DE=-1.19D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.646955945674222 Delta-E= -0.000000583216 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.646955945674222 IErMin= 8 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 8.66D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-03 0.243D-02-0.660D-02-0.570D-02 0.904D-01-0.142D+00 Coeff-Com: -0.512D+00 0.157D+01 Coeff: -0.608D-03 0.243D-02-0.660D-02-0.570D-02 0.904D-01-0.142D+00 Coeff: -0.512D+00 0.157D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=3.01D-04 DE=-5.83D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.646955652129350 Delta-E= -0.000000293545 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.646955652129350 IErMin= 9 ErrMin= 8.42D-06 ErrMax= 8.42D-06 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 8.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-03-0.262D-02 0.638D-02-0.869D-02-0.503D-02 0.916D-01 Coeff-Com: -0.262D+00-0.212D+00 0.139D+01 Coeff: 0.725D-03-0.262D-02 0.638D-02-0.869D-02-0.503D-02 0.916D-01 Coeff: -0.262D+00-0.212D+00 0.139D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.13D-04 DE=-2.94D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.646955503110007 Delta-E= -0.000000149019 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.646955503110007 IErMin=10 ErrMin= 6.28D-06 ErrMax= 6.28D-06 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 4.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.207D-02 0.420D-02-0.411D-02-0.127D-01 0.853D-01 Coeff-Com: -0.442D-01-0.294D+00-0.186D+00 0.145D+01 Coeff: 0.548D-03-0.207D-02 0.420D-02-0.411D-02-0.127D-01 0.853D-01 Coeff: -0.442D-01-0.294D+00-0.186D+00 0.145D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.84D-04 DE=-1.49D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.646955402686899 Delta-E= -0.000000100423 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.646955402686899 IErMin=11 ErrMin= 4.63D-06 ErrMax= 4.63D-06 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.528D-02 0.127D-01-0.122D-01-0.389D-01 0.113D+00 Coeff-Com: -0.411D-01-0.470D-01-0.277D+00-0.172D+00 0.147D+01 Coeff: 0.143D-02-0.528D-02 0.127D-01-0.122D-01-0.389D-01 0.113D+00 Coeff: -0.411D-01-0.470D-01-0.277D+00-0.172D+00 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.55D-04 DE=-1.00D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.646955335350071 Delta-E= -0.000000067337 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.646955335350071 IErMin=12 ErrMin= 3.90D-06 ErrMax= 3.90D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.454D-02 0.984D-02-0.240D-02-0.466D-01 0.917D-01 Coeff-Com: -0.418D-01-0.338D-01 0.275D-01-0.287D+00-0.101D+00 0.139D+01 Coeff: 0.125D-02-0.454D-02 0.984D-02-0.240D-02-0.466D-01 0.917D-01 Coeff: -0.418D-01-0.338D-01 0.275D-01-0.287D+00-0.101D+00 0.139D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.45D-06 MaxDP=1.28D-04 DE=-6.73D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.646955293320275 Delta-E= -0.000000042030 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.646955293320275 IErMin=13 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 7.97D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-03-0.269D-02 0.606D-02-0.442D-02-0.177D-01 0.373D-01 Coeff-Com: -0.266D-01 0.209D-01 0.101D-01-0.181D-01-0.375D+00-0.654D-01 Coeff-Com: 0.143D+01 Coeff: 0.739D-03-0.269D-02 0.606D-02-0.442D-02-0.177D-01 0.373D-01 Coeff: -0.266D-01 0.209D-01 0.101D-01-0.181D-01-0.375D+00-0.654D-01 Coeff: 0.143D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.72D-06 MaxDP=1.15D-04 DE=-4.20D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.646955266919235 Delta-E= -0.000000026401 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.646955266919235 IErMin=14 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 7.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-03-0.247D-02 0.578D-02-0.161D-02-0.264D-01 0.473D-01 Coeff-Com: -0.256D-01-0.122D-01 0.364D-01 0.508D-02 0.469D-02-0.441D+00 Coeff-Com: 0.127D+00 0.128D+01 Coeff: 0.675D-03-0.247D-02 0.578D-02-0.161D-02-0.264D-01 0.473D-01 Coeff: -0.256D-01-0.122D-01 0.364D-01 0.508D-02 0.469D-02-0.441D+00 Coeff: 0.127D+00 0.128D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=7.84D-05 DE=-2.64D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.646955255024977 Delta-E= -0.000000011894 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.646955255024977 IErMin=15 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 4.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.106D-02 0.253D-02-0.325D-02-0.443D-03 0.110D-02 Coeff-Com: 0.695D-02-0.146D-01 0.417D-02 0.660D-01-0.583D-01 0.126D-02 Coeff-Com: -0.359D+00-0.144D-01 0.137D+01 Coeff: 0.295D-03-0.106D-02 0.253D-02-0.325D-02-0.443D-03 0.110D-02 Coeff: 0.695D-02-0.146D-01 0.417D-02 0.660D-01-0.583D-01 0.126D-02 Coeff: -0.359D+00-0.144D-01 0.137D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=6.11D-05 DE=-1.19D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.646955249949542 Delta-E= -0.000000005075 Rises=F Damp=F DIIS: error= 5.82D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.646955249949542 IErMin=16 ErrMin= 5.82D-07 ErrMax= 5.82D-07 EMaxC= 1.00D-01 BMatC= 8.88D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.469D-03 0.133D-02-0.102D-02-0.463D-02 0.104D-01 Coeff-Com: -0.120D-01 0.112D-01 0.908D-03 0.109D-01 0.212D-01-0.589D-01 Coeff-Com: 0.303D-01-0.324D+00 0.164D+00 0.115D+01 Coeff: 0.126D-03-0.469D-03 0.133D-02-0.102D-02-0.463D-02 0.104D-01 Coeff: -0.120D-01 0.112D-01 0.908D-03 0.109D-01 0.212D-01-0.589D-01 Coeff: 0.303D-01-0.324D+00 0.164D+00 0.115D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.54D-05 DE=-5.08D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.646955248771860 Delta-E= -0.000000001178 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.646955248771860 IErMin=17 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 8.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-04-0.172D-03 0.372D-03-0.795D-03 0.720D-03 0.171D-02 Coeff-Com: -0.371D-02-0.207D-02 0.660D-02 0.443D-02-0.620D-02 0.251D-01 Coeff-Com: -0.266D-01 0.436D-01-0.203D+00-0.143D+00 0.130D+01 Coeff: 0.466D-04-0.172D-03 0.372D-03-0.795D-03 0.720D-03 0.171D-02 Coeff: -0.371D-02-0.207D-02 0.660D-02 0.443D-02-0.620D-02 0.251D-01 Coeff: -0.266D-01 0.436D-01-0.203D+00-0.143D+00 0.130D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=1.14D-05 DE=-1.18D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.646955248530844 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.646955248530844 IErMin=18 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.464D-04-0.137D-03 0.489D-03-0.681D-03 0.175D-03 Coeff-Com: 0.260D-04 0.779D-03-0.739D-03 0.361D-02 0.115D-02-0.395D-02 Coeff-Com: 0.834D-02-0.248D-01 0.417D-01-0.406D-01-0.308D+00 0.132D+01 Coeff: -0.112D-04 0.464D-04-0.137D-03 0.489D-03-0.681D-03 0.175D-03 Coeff: 0.260D-04 0.779D-03-0.739D-03 0.361D-02 0.115D-02-0.395D-02 Coeff: 0.834D-02-0.248D-01 0.417D-01-0.406D-01-0.308D+00 0.132D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=3.97D-06 DE=-2.41D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.646955248476729 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.646955248476729 IErMin=19 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 4.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.853D-04 0.240D-03-0.693D-03 0.116D-02-0.713D-03 Coeff-Com: -0.482D-03-0.107D-03 0.114D-02-0.596D-03 0.328D-04 0.110D-02 Coeff-Com: 0.161D-04 0.801D-02-0.133D-01 0.195D-01 0.106D-01-0.691D+00 Coeff-Com: 0.166D+01 Coeff: 0.221D-04-0.853D-04 0.240D-03-0.693D-03 0.116D-02-0.713D-03 Coeff: -0.482D-03-0.107D-03 0.114D-02-0.596D-03 0.328D-04 0.110D-02 Coeff: 0.161D-04 0.801D-02-0.133D-01 0.195D-01 0.106D-01-0.691D+00 Coeff: 0.166D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=2.55D-06 DE=-5.41D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.646955248456607 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 8.14D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.646955248456607 IErMin=20 ErrMin= 8.14D-08 ErrMax= 8.14D-08 EMaxC= 1.00D-01 BMatC= 3.69D-13 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04-0.384D-04 0.761D-04-0.509D-04-0.123D-03 0.444D-03 Coeff-Com: -0.648D-03 0.690D-03-0.406D-03 0.125D-03-0.291D-04-0.126D-02 Coeff-Com: -0.841D-03-0.102D-02 0.175D-02-0.568D-02-0.326D-03 0.157D+00 Coeff-Com: -0.923D+00 0.177D+01 Coeff: 0.112D-04-0.384D-04 0.761D-04-0.509D-04-0.123D-03 0.444D-03 Coeff: -0.648D-03 0.690D-03-0.406D-03 0.125D-03-0.291D-04-0.126D-02 Coeff: -0.841D-03-0.102D-02 0.175D-02-0.568D-02-0.326D-03 0.157D+00 Coeff: -0.923D+00 0.177D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.10D-06 DE=-2.01D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.646955248447398 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.646955248447398 IErMin=20 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 6.85D-14 BMatP= 3.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-06-0.598D-06-0.889D-05-0.207D-04-0.491D-04 0.318D-03 Coeff-Com: -0.425D-03 0.169D-03-0.568D-04-0.468D-05-0.513D-05 0.135D-03 Coeff-Com: 0.550D-03-0.446D-03 0.264D-02 0.528D-02-0.445D-01 0.111D+00 Coeff-Com: -0.484D+00 0.141D+01 Coeff: 0.647D-06-0.598D-06-0.889D-05-0.207D-04-0.491D-04 0.318D-03 Coeff: -0.425D-03 0.169D-03-0.568D-04-0.468D-05-0.513D-05 0.135D-03 Coeff: 0.550D-03-0.446D-03 0.264D-02 0.528D-02-0.445D-01 0.111D+00 Coeff: -0.484D+00 0.141D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=6.86D-07 DE=-9.21D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.646955248447625 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.67D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.646955248447398 IErMin=20 ErrMin= 9.67D-09 ErrMax= 9.67D-09 EMaxC= 1.00D-01 BMatC= 8.86D-15 BMatP= 6.85D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-05 0.171D-04-0.389D-04 0.478D-04-0.256D-04 0.555D-05 Coeff-Com: -0.100D-03 0.105D-03 0.145D-03-0.125D-03 0.480D-04-0.284D-03 Coeff-Com: 0.380D-03-0.664D-03 0.552D-04 0.144D-01-0.622D-02-0.246D-02 Coeff-Com: -0.341D+00 0.134D+01 Coeff: -0.186D-05 0.171D-04-0.389D-04 0.478D-04-0.256D-04 0.555D-05 Coeff: -0.100D-03 0.105D-03 0.145D-03-0.125D-03 0.480D-04-0.284D-03 Coeff: 0.380D-03-0.664D-03 0.552D-04 0.144D-01-0.622D-02-0.246D-02 Coeff: -0.341D+00 0.134D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=1.61D-07 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 23 Pass 2 IDiag 1: RMSDP=9.43D-09 MaxDP=1.61D-07 DE= 2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.646955248448 A.U. after 23 cycles Convg = 0.9434D-08 -V/T = 1.0052 KE=-1.253773489301D+02 PE=-9.232329362452D+02 EE= 4.985169504417D+02 Leave Link 502 at Fri May 8 13:14:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:14:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 13:14:30 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 203.9355781246 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:14:30 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 1.737D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 13:14:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:14:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= -230.906955417183 Leave Link 401 at Fri May 8 13:14:31 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:14:33 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000069 CU -0.000115 UV -0.000072 TOTAL -230.568903 ITN= 1 MaxIt= 64 E= -230.5686464258 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5689839729 DE=-3.38D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5690424530 DE=-5.85D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5690538030 DE=-1.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5690592870 DE=-5.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5690619466 DE=-2.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5690638869 DE=-1.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5690653042 DE=-1.42D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5690663919 DE=-1.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5690672047 DE=-8.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5690678079 DE=-6.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5690682474 DE=-4.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5690685648 DE=-3.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5690687917 DE=-2.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5690689531 DE=-1.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5690690672 DE=-1.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5690691477 DE=-8.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5690692043 DE=-5.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5690692442 DE=-3.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5690692721 DE=-2.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5690692918 DE=-1.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5690693056 DE=-1.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5690693154 DE=-9.72D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703212603 ( 4) 0.8606864 ( 6)-0.2366910 ( 20) 0.1911484 ( 1)-0.1815647 ( 47)-0.1441279 ( 24) 0.1086390 ( 5)-0.0988805 ( 22) 0.0925434 ( 37) 0.0924106 ( 58) 0.0787508 ( 21)-0.0768981 ( 137)-0.0734910 ( 113) 0.0721723 ( 7)-0.0687206 ( 71)-0.0661690 ( 70)-0.0638152 ( 106) 0.0541111 ( 76) 0.0534804 ( 3) 0.0523093 ( 19)-0.0481723 ( 2)-0.0465038 ( 45) 0.0432622 ( 26) 0.0391521 ( 99)-0.0362913 ( 13) 0.0325231 ( 28) 0.0321330 ( 9) 0.0316916 ( 107)-0.0316285 ( 39)-0.0300913 ( 32)-0.0291914 ( 31) 0.0285648 ( 66) 0.0271560 ( 154)-0.0256214 ( 56) 0.0249726 ( 166)-0.0238388 ( 125)-0.0230493 ( 63) 0.0226244 ( 68) 0.0224194 ( 64)-0.0223552 ( 72)-0.0220605 ( 149) 0.0209023 ( 108)-0.0196033 ( 52)-0.0190085 ( 103) 0.0189552 ( 36)-0.0186250 ( 173)-0.0174990 ( 124) 0.0172438 ( 150) 0.0168110 ( 132) 0.0165746 ( 86)-0.0164969 ( ( 2) EIGENVALUE -230.5690693222 ( 1) 0.8406421 ( 3)-0.2443302 ( 2) 0.2219682 ( 4) 0.1854590 ( 13)-0.1566390 ( 9)-0.1464369 ( 31)-0.1339751 ( 64) 0.1048411 ( 36) 0.0856654 ( 17) 0.0728740 ( 30)-0.0717514 ( 69)-0.0682034 ( 43)-0.0629850 ( 101)-0.0627786 ( 41) 0.0541176 ( 73) 0.0513118 ( 6)-0.0492243 ( 23) 0.0477593 ( 20) 0.0419917 ( 57)-0.0397006 ( 67) 0.0395624 ( 33) 0.0369995 ( 105)-0.0363323 ( 42)-0.0354463 ( 78)-0.0350417 ( 62)-0.0319953 ( 48)-0.0318799 ( 47)-0.0316859 ( 38)-0.0314262 ( 60)-0.0299254 ( 84) 0.0296686 ( 50)-0.0279207 ( 46) 0.0245487 ( 34)-0.0243351 ( 90)-0.0240707 ( 85) 0.0234518 ( 24) 0.0234129 ( 14)-0.0228234 ( 135) 0.0225112 ( 15)-0.0219256 ( 53)-0.0218501 ( 40)-0.0216796 ( 88) 0.0215487 ( 142)-0.0215230 ( 93) 0.0214873 ( 160) 0.0214566 ( 29)-0.0214326 ( 110) 0.0208426 ( 5)-0.0205969 ( 171) 0.0201548 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193766D+01 2 0.325505D-02 0.180591D+01 3 -0.425818D-02 0.963485D-01 0.174786D+01 4 0.665925D-01 -0.425623D+00 0.381375D+00 0.291980D+00 5 0.176170D-01 0.322831D+00 -0.126560D+00 -0.609112D-01 0.143433D+00 6 -0.869346D-03 -0.427866D-01 -0.656018D-01 0.295221D-01 -0.508326D-03 6 6 0.731561D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192041D+01 2 -0.325507D-02 0.101425D+01 3 0.425813D-02 -0.963485D-01 0.183363D+01 4 -0.665925D-01 0.425623D+00 -0.381375D+00 0.100594D+01 5 -0.176170D-01 -0.322831D+00 0.126560D+00 0.609112D-01 0.132405D+00 6 0.869274D-03 0.427866D-01 0.656018D-01 -0.295221D-01 0.508348D-03 6 6 0.933610D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192904D+01 2 -0.121557D-07 0.141008D+01 3 -0.220902D-07 -0.367447D-08 0.179075D+01 4 0.139888D-07 -0.454589D-07 -0.157516D-07 0.648960D+00 5 0.476262D-08 0.365841D-07 0.240150D-07 0.575009D-08 0.137919D+00 6 -0.357956D-07 -0.287856D-08 -0.298339D-08 0.384125D-09 0.110814D-07 6 6 0.832586D-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 Fri May 8 13:17:13 2009, MaxMem= 157286400 cpu: 159.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:17:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:17:13 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0012519 Derivative Coupling 0.0005881051 0.0008087425 0.0030721674 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003333157 0.0002510776 0.0008483262 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0110607381 0.0149038337 0.0445589555 -0.0571763708 -0.0106348210 -0.0064348437 0.0302720626 -0.0054667807 -0.0349822984 0.0456982979 -0.0130401671 -0.0613067310 0.0014220180 -0.0092727359 0.0037474484 -0.0472438743 0.0191570244 -0.0017345601 -0.0015746539 0.0056158769 0.0000796342 0.0172725874 -0.0104992876 0.0509021964 -0.0028568100 0.0067367889 -0.0036837864 0.0022045842 0.0014404482 0.0049334916 Unscaled Gradient Difference 0.0023238986 -0.0000106495 0.0023537551 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000505374 0.0000451199 0.0009261231 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0223459697 -0.0004822732 0.0403979411 -0.0176608146 -0.0009314483 -0.0204661145 0.0618563962 0.0045244168 -0.0426243040 0.0317074968 -0.0416108235 0.0641103954 0.0032106667 0.0026001560 -0.0016111858 -0.1078583855 -0.0637673725 -0.0684309763 0.0012460113 0.0167411266 -0.0023896896 -0.0046384513 0.1148891254 0.0181053046 0.0074447365 -0.0082284636 0.0208884294 0.0000730130 -0.0237689139 -0.0112596783 Gradient of iOther State 0.0030349704 -0.0017397531 -0.0005484733 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005760644 -0.0001698498 -0.0004194791 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0040015498 -0.0039293911 -0.0190770887 0.0182668495 0.0030821546 0.0044564478 -0.0172695065 0.0021067453 0.0177557334 -0.0167193764 0.0087166846 0.0144011213 -0.0005435510 0.0026217629 -0.0009135172 0.0280110970 -0.0010736609 0.0066659930 0.0006199604 -0.0045855472 0.0001355503 -0.0096290314 -0.0066905643 -0.0209436931 -0.0003315439 -0.0010724777 -0.0013972093 -0.0008622538 0.0027338968 -0.0001153850 Gradient of iVec State. 0.0053588690 -0.0017504026 0.0018052817 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006266018 -0.0001247300 0.0005066440 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0183444199 -0.0044116643 0.0213208524 0.0006060348 0.0021507063 -0.0160096667 0.0445868896 0.0066311620 -0.0248685707 0.0149881204 -0.0328941389 0.0785115167 0.0026671157 0.0052219189 -0.0025247030 -0.0798472885 -0.0648410334 -0.0617649833 0.0018659717 0.0121555794 -0.0022541393 -0.0142674827 0.1081985611 -0.0028383885 0.0071131925 -0.0093009414 0.0194912202 -0.0007892408 -0.0210350172 -0.0113750634 The angle between DerCp and UGrDif has cos= 0.254 and it is: 1.314 rad or : 75.30 degrees. The length**2 of DerCp is:0.0198 and GrDif is:0.0509 But the length of DerCp is:0.1407 and GrDif is:0.2256 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1407) and UGrDif(L=0.2256) is 75.30 degs Angle of Force (L=0.1970) and UGrDif(L=0.2256) is 13.86 degs Angle of Force (L=0.1970) and DerCp (L=0.1407) is 88.96 degs Projected Gradient of iVec State. 0.0034630360 -0.0014644104 0.0007314243 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004670939 -0.0000796365 -0.0000390706 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0019619726 0.0011167857 0.0000982452 -0.0029986178 -0.0006432550 0.0002574927 -0.0008797885 0.0006806145 0.0016356162 0.0019961192 0.0001942039 -0.0002854547 0.0002561518 -0.0002930646 0.0002097128 0.0013261898 -0.0007579956 -0.0006136378 0.0002035873 -0.0010304633 -0.0000707479 -0.0041794744 0.0009479571 -0.0017789563 -0.0005803674 0.0004257238 -0.0006149730 -0.0001017147 0.0009035403 0.0004703490 Projected Ivec Gradient: RMS= 0.00080 MAX= 0.00418 Leave Link 1003 at Fri May 8 13:18:07 2009, MaxMem= 157286400 cpu: 53.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.108198561 RMS 0.019510853 Leave Link 716 at Fri May 8 13:18:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:18:07 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.498006472 ECS= 2.215089226 EG= 0.231313730 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.944409427 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 120.2288312620 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:18:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:18:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:18:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:18:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.216875093246060 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.216875093246060 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 8.84D-05 BMatP= 8.84D-05 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-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=6.45D-04 MaxDP=4.78D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.216524846583724 Delta-E= -0.000350246662 Rises=F Damp=F DIIS: error= 7.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.216524846583724 IErMin= 2 ErrMin= 7.71D-04 ErrMax= 7.71D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 8.84D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03 Coeff-Com: -0.599D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.595D+00 0.159D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.96D-04 MaxDP=3.65D-03 DE=-3.50D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.216430247785539 Delta-E= -0.000094598798 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.216430247785539 IErMin= 3 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.262D+00-0.823D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.261D+00-0.821D+00 0.156D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=9.11D-04 DE=-9.46D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.216424658669638 Delta-E= -0.000005589116 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.216424658669638 IErMin= 4 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 4.40D-08 BMatP= 6.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D+00 0.553D+00-0.118D+01 0.180D+01 Coeff: -0.172D+00 0.553D+00-0.118D+01 0.180D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=2.27D-04 DE=-5.59D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.216424115924994 Delta-E= -0.000000542745 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.216424115924994 IErMin= 5 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 6.89D-09 BMatP= 4.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.946D-01-0.305D+00 0.666D+00-0.119D+01 0.174D+01 Coeff: 0.946D-01-0.305D+00 0.666D+00-0.119D+01 0.174D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=1.53D-04 DE=-5.43D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.216423972270860 Delta-E= -0.000000143654 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.216423972270860 IErMin= 6 ErrMin= 9.62D-06 ErrMax= 9.62D-06 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 6.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-01 0.165D+00-0.367D+00 0.742D+00-0.173D+01 0.224D+01 Coeff: -0.509D-01 0.165D+00-0.367D+00 0.742D+00-0.173D+01 0.224D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=1.79D-04 DE=-1.44D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.216423859123566 Delta-E= -0.000000113147 Rises=F Damp=F DIIS: error= 6.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.216423859123566 IErMin= 7 ErrMin= 6.98D-06 ErrMax= 6.98D-06 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-01-0.104D+00 0.224D+00-0.468D+00 0.136D+01-0.288D+01 Coeff-Com: 0.284D+01 Coeff: 0.324D-01-0.104D+00 0.224D+00-0.468D+00 0.136D+01-0.288D+01 Coeff: 0.284D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=2.33D-04 DE=-1.13D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.216423765474730 Delta-E= -0.000000093649 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.216423765474730 IErMin= 8 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.913D-02 0.154D-01-0.124D-01-0.653D-01 0.577D+00 Coeff-Com: -0.156D+01 0.205D+01 Coeff: 0.315D-02-0.913D-02 0.154D-01-0.124D-01-0.653D-01 0.577D+00 Coeff: -0.156D+01 0.205D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=1.69D-04 DE=-9.36D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.216423735491944 Delta-E= -0.000000029983 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.216423735491944 IErMin= 9 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-02-0.191D-01 0.398D-01-0.686D-01 0.102D+00-0.520D-01 Coeff-Com: 0.538D-01-0.437D+00 0.138D+01 Coeff: 0.599D-02-0.191D-01 0.398D-01-0.686D-01 0.102D+00-0.520D-01 Coeff: 0.538D-01-0.437D+00 0.138D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=4.45D-05 DE=-3.00D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.216423732996148 Delta-E= -0.000000002496 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.216423732996148 IErMin=10 ErrMin= 3.80D-07 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-03 0.215D-02-0.377D-02 0.491D-02-0.791D-02-0.906D-03 Coeff-Com: -0.108D-01 0.702D-01-0.437D+00 0.138D+01 Coeff: -0.706D-03 0.215D-02-0.377D-02 0.491D-02-0.791D-02-0.906D-03 Coeff: -0.108D-01 0.702D-01-0.437D+00 0.138D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=1.38D-05 DE=-2.50D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.216423732781649 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.216423732781649 IErMin=11 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.125D-02 0.235D-02-0.300D-02 0.170D-02 0.511D-02 Coeff-Com: 0.598D-02-0.308D-01 0.124D+00-0.535D+00 0.143D+01 Coeff: 0.408D-03-0.125D-02 0.235D-02-0.300D-02 0.170D-02 0.511D-02 Coeff: 0.598D-02-0.308D-01 0.124D+00-0.535D+00 0.143D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=1.94D-06 DE=-2.14D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.216423732770807 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.216423732770807 IErMin=12 ErrMin= 4.14D-08 ErrMax= 4.14D-08 EMaxC= 1.00D-01 BMatC= 1.23D-13 BMatP= 1.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.493D-03-0.945D-03 0.128D-02-0.102D-02-0.221D-02 Coeff-Com: -0.207D-04 0.717D-02-0.367D-01 0.168D+00-0.664D+00 0.153D+01 Coeff: -0.161D-03 0.493D-03-0.945D-03 0.128D-02-0.102D-02-0.221D-02 Coeff: -0.207D-04 0.717D-02-0.367D-01 0.168D+00-0.664D+00 0.153D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=6.90D-07 DE=-1.08D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.216423732769513 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.216423732769513 IErMin=13 ErrMin= 1.21D-08 ErrMax= 1.21D-08 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 1.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-04-0.154D-03 0.274D-03-0.296D-03-0.568D-05 0.164D-02 Coeff-Com: 0.175D-04-0.406D-02 0.179D-01-0.779D-01 0.314D+00-0.907D+00 Coeff-Com: 0.166D+01 Coeff: 0.516D-04-0.154D-03 0.274D-03-0.296D-03-0.568D-05 0.164D-02 Coeff: 0.175D-04-0.406D-02 0.179D-01-0.779D-01 0.314D+00-0.907D+00 Coeff: 0.166D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=1.94D-07 DE=-1.29D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.216423732769258 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.35D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.216423732769258 IErMin=14 ErrMin= 3.35D-09 ErrMax= 3.35D-09 EMaxC= 1.00D-01 BMatC= 1.08D-15 BMatP= 1.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-04 0.110D-03-0.217D-03 0.320D-03-0.399D-03-0.212D-03 Coeff-Com: -0.130D-03 0.124D-02-0.624D-02 0.285D-01-0.116D+00 0.364D+00 Coeff-Com: -0.925D+00 0.165D+01 Coeff: -0.357D-04 0.110D-03-0.217D-03 0.320D-03-0.399D-03-0.212D-03 Coeff: -0.130D-03 0.124D-02-0.624D-02 0.285D-01-0.116D+00 0.364D+00 Coeff: -0.925D+00 0.165D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=7.39D-08 DE=-2.56D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.216423732769258 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.33D-10 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.216423732769258 IErMin=15 ErrMin= 9.33D-10 ErrMax= 9.33D-10 EMaxC= 1.00D-01 BMatC= 8.44D-17 BMatP= 1.08D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-05-0.268D-04 0.536D-04-0.824D-04 0.132D-03-0.133D-05 Coeff-Com: 0.767D-04-0.264D-03 0.143D-02-0.659D-02 0.274D-01-0.903D-01 Coeff-Com: 0.274D+00-0.736D+00 0.153D+01 Coeff: 0.864D-05-0.268D-04 0.536D-04-0.824D-04 0.132D-03-0.133D-05 Coeff: 0.767D-04-0.264D-03 0.143D-02-0.659D-02 0.274D-01-0.903D-01 Coeff: 0.274D+00-0.736D+00 0.153D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.36D-09 MaxDP=1.82D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.36D-09 MaxDP=1.82D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.216423732769 A.U. after 16 cycles Convg = 0.2364D-08 -V/T = 1.0044 KE=-4.944870864381D+01 PE=-1.701109737577D+02 EE= 9.954727487226D+01 Leave Link 502 at Fri May 8 13:18:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:18:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.216423732769 ONIOM: gridpoint 2 method: high system: model energy: -230.569069322199 ONIOM: gridpoint 3 method: low system: real energy: 0.646955248448 ONIOM: extrapolated energy = -230.138537806520 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=0.1411) and UGrDif(L=0.2256) is 75.15 degs Angle of Force (L=0.1966) and UGrDif(L=0.2256) is 13.79 degs Angle of Force (L=0.1966) and DerCp (L=0.1411) is 88.79 degs Conical Intersection: SCoef= 0.01109743 EDif= -0.00125194 (' Scaled Projected Gradient of iVec State. ') 0.0025271402 -0.0010612741 0.0005466225 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003390397 -0.0000575830 -0.0000210374 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020920117 0.0010604758 0.0005124697 -0.0031116457 -0.0006347509 0.0000129355 -0.0001611917 0.0007477579 0.0011672534 0.0023071722 -0.0003031008 0.0006352846 0.0002937341 -0.0002428379 0.0001823838 0.0000626596 -0.0015944096 -0.0014688999 0.0002222096 -0.0008310860 -0.0001008809 -0.0033065264 0.0020045175 -0.0014399400 -0.0004815398 0.0003096972 -0.0003459069 -0.0001049841 0.0006025939 0.0003197155 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:18:10 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 -0.002527140 0.001061274 -0.000546623 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 0.000339040 0.000057583 0.000021037 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.002092012 -0.001060476 -0.000512470 26 6 0.003111646 0.000634751 -0.000012935 27 6 0.000161192 -0.000747758 -0.001167253 28 6 -0.002307172 0.000303101 -0.000635285 29 1 -0.000293734 0.000242838 -0.000182384 30 6 -0.000062660 0.001594410 0.001468900 31 1 -0.000222210 0.000831086 0.000100881 32 6 0.003306526 -0.002004518 0.001439940 33 1 0.000481540 -0.000309697 0.000345907 34 1 0.000104984 -0.000602594 -0.000319716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306526 RMS 0.000735157 Leave Link 716 at Fri May 8 13:18:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002205983 RMS 0.000249846 Search for a local minimum. Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.00308 0.00502 0.00667 0.00938 0.00983 Eigenvalues --- 0.01097 0.01343 0.01419 0.01527 0.01564 Eigenvalues --- 0.01828 0.01950 0.02055 0.02341 0.02582 Eigenvalues --- 0.03419 0.03550 0.03828 0.03907 0.04038 Eigenvalues --- 0.04155 0.04206 0.04414 0.04860 0.05022 Eigenvalues --- 0.05126 0.05461 0.05736 0.05994 0.06157 Eigenvalues --- 0.06349 0.06477 0.06670 0.06892 0.06964 Eigenvalues --- 0.07196 0.07810 0.07984 0.08015 0.08289 Eigenvalues --- 0.08359 0.09668 0.09792 0.10096 0.10285 Eigenvalues --- 0.11319 0.11730 0.12142 0.12307 0.13452 Eigenvalues --- 0.15262 0.15288 0.15834 0.15933 0.16001 Eigenvalues --- 0.16166 0.17248 0.18541 0.19881 0.21457 Eigenvalues --- 0.22518 0.23260 0.24867 0.25815 0.26390 Eigenvalues --- 0.27786 0.28229 0.29968 0.30191 0.30796 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31440 0.31457 0.31461 Eigenvalues --- 0.32324 0.33028 0.33398 0.35400 0.36455 Eigenvalues --- 0.36640 0.36727 0.36827 0.38997 0.44448 Eigenvalues --- 0.491391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 71.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01037445 RMS(Int)= 0.00004872 Iteration 2 RMS(Cart)= 0.00007149 RMS(Int)= 0.00001753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.90859 -0.00022 0.00000 -0.00237 -0.00235 2.90625 R4 2.79756 0.00221 0.00000 0.00662 0.00664 2.80420 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.77214 0.00006 0.00000 -0.00366 -0.00367 2.76847 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.85285 0.00019 0.00000 -0.00135 -0.00137 2.85148 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.13289 0.00005 0.00000 -0.00021 -0.00021 2.13267 R13 2.79675 -0.00029 0.00000 -0.00652 -0.00653 2.79022 R14 3.39252 0.00019 0.00000 0.00587 0.00585 3.39836 R15 2.64304 0.00012 0.00000 -0.00021 -0.00022 2.64281 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.14691 -0.00020 0.00000 0.00027 0.00027 2.14718 R18 2.81511 0.00004 0.00000 -0.00449 -0.00452 2.81059 R19 2.16737 -0.00016 0.00000 0.00000 -0.00001 2.16737 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.74095 -0.00004 0.00000 -0.00491 -0.00491 2.73604 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.78559 -0.00010 0.00000 -0.00131 -0.00130 2.78429 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.80160 0.00029 0.00000 -0.00051 -0.00049 2.80111 R29 2.64133 -0.00164 0.00000 -0.00248 -0.00250 2.63883 R30 2.63577 -0.00009 0.00000 0.00034 0.00035 2.63612 R31 2.76482 0.00148 0.00000 0.00175 0.00175 2.76657 R32 2.02911 0.00004 0.00000 0.00013 0.00013 2.02924 R33 2.77042 -0.00002 0.00000 0.00028 0.00030 2.77071 R34 2.02902 0.00001 0.00000 -0.00001 -0.00001 2.02901 R35 2.74927 0.00029 0.00000 0.00002 0.00003 2.74930 R36 2.03616 -0.00021 0.00000 -0.00063 -0.00063 2.03553 R37 2.74993 -0.00005 0.00000 -0.00073 -0.00071 2.74922 R38 2.03593 -0.00009 0.00000 -0.00025 -0.00025 2.03568 A1 1.76617 -0.00002 0.00000 -0.00187 -0.00188 1.76429 A2 1.90912 0.00006 0.00000 -0.00108 -0.00109 1.90803 A3 2.08252 -0.00006 0.00000 -0.00132 -0.00131 2.08121 A4 1.95380 0.00000 0.00000 -0.00192 -0.00191 1.95189 A5 2.10985 0.00010 0.00000 -0.00211 -0.00213 2.10772 A6 1.64053 -0.00008 0.00000 0.00872 0.00871 1.64924 A7 1.81242 -0.00005 0.00000 0.00085 0.00085 1.81327 A8 1.96742 -0.00012 0.00000 0.00040 0.00042 1.96784 A9 1.92827 0.00026 0.00000 -0.00261 -0.00265 1.92561 A10 1.88267 0.00004 0.00000 0.00039 0.00038 1.88305 A11 1.87237 -0.00013 0.00000 0.00090 0.00092 1.87329 A12 1.98885 -0.00002 0.00000 0.00029 0.00029 1.98914 A13 1.88809 0.00008 0.00000 0.00089 0.00087 1.88896 A14 1.96094 -0.00019 0.00000 -0.00023 -0.00022 1.96072 A15 1.83292 0.00020 0.00000 -0.00154 -0.00155 1.83137 A16 1.90552 0.00003 0.00000 0.00028 0.00028 1.90580 A17 1.88076 -0.00003 0.00000 0.00072 0.00072 1.88148 A18 1.99100 -0.00008 0.00000 -0.00006 -0.00005 1.99095 A19 1.77743 -0.00014 0.00000 -0.00225 -0.00225 1.77518 A20 2.00554 0.00005 0.00000 0.00460 0.00460 2.01014 A21 2.02115 0.00014 0.00000 -0.00432 -0.00434 2.01681 A22 1.48165 0.00011 0.00000 0.00614 0.00614 1.48780 A23 1.86142 0.00006 0.00000 0.00078 0.00078 1.86220 A24 1.84110 -0.00005 0.00000 -0.00070 -0.00069 1.84041 A25 2.73601 0.00004 0.00000 -0.00074 -0.00075 2.73526 A26 1.93437 -0.00007 0.00000 0.00145 0.00144 1.93582 A27 1.58844 0.00001 0.00000 0.00008 0.00007 1.58851 A28 1.75017 0.00001 0.00000 -0.00006 -0.00006 1.75011 A29 1.92925 -0.00006 0.00000 -0.00078 -0.00080 1.92845 A30 2.14489 0.00003 0.00000 -0.00486 -0.00484 2.14005 A31 1.80723 0.00004 0.00000 0.00043 0.00044 1.80766 A32 1.71875 -0.00006 0.00000 -0.00109 -0.00109 1.71766 A33 2.03273 0.00004 0.00000 0.00609 0.00608 2.03881 A34 2.67458 -0.00010 0.00000 0.00151 0.00150 2.67608 A35 1.87171 0.00005 0.00000 0.00029 0.00027 1.87198 A36 1.89279 0.00000 0.00000 0.00168 0.00169 1.89448 A37 2.09141 -0.00008 0.00000 -0.00401 -0.00401 2.08741 A38 1.86226 -0.00001 0.00000 0.00060 0.00060 1.86286 A39 1.88477 0.00004 0.00000 0.00025 0.00025 1.88502 A40 1.84948 0.00001 0.00000 0.00163 0.00163 1.85111 A41 1.97673 0.00005 0.00000 -0.00034 -0.00036 1.97638 A42 1.97124 -0.00005 0.00000 0.00230 0.00232 1.97356 A43 1.66116 -0.00001 0.00000 -0.00509 -0.00510 1.65606 A44 1.93318 0.00000 0.00000 0.00069 0.00069 1.93387 A45 2.00778 -0.00003 0.00000 0.00102 0.00103 2.00881 A46 1.89932 0.00003 0.00000 0.00090 0.00089 1.90021 A47 1.91424 0.00000 0.00000 -0.00115 -0.00116 1.91307 A48 1.98242 -0.00002 0.00000 -0.00372 -0.00370 1.97872 A49 1.79958 0.00005 0.00000 0.01200 0.01198 1.81156 A50 1.81725 0.00001 0.00000 -0.00214 -0.00216 1.81509 A51 2.00104 -0.00006 0.00000 -0.00084 -0.00084 2.00020 A52 1.95470 0.00003 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2.00593 -0.00052 0.00000 -0.01309 -0.01306 1.99287 A72 1.90438 -0.00039 0.00000 -0.00568 -0.00570 1.89868 A73 2.08121 0.00001 0.00000 0.00490 0.00482 2.08603 A74 2.06250 0.00041 0.00000 0.00917 0.00912 2.07162 A75 1.62004 -0.00009 0.00000 -0.00081 -0.00081 1.61923 A76 2.11571 0.00006 0.00000 0.00025 0.00024 2.11595 A77 1.06928 -0.00015 0.00000 -0.00195 -0.00192 1.06736 A78 2.27567 0.00004 0.00000 0.00008 0.00007 2.27574 A79 1.43841 0.00023 0.00000 0.00519 0.00517 1.44358 D1 -2.55907 0.00001 0.00000 -0.00196 -0.00196 -2.56103 D2 -0.52617 -0.00002 0.00000 -0.00081 -0.00081 -0.52697 D3 1.72142 0.00007 0.00000 -0.00228 -0.00230 1.71912 D4 -0.61611 0.00003 0.00000 -0.00585 -0.00585 -0.62196 D5 1.41679 -0.00001 0.00000 -0.00470 -0.00470 1.41209 D6 -2.61881 0.00009 0.00000 -0.00617 -0.00619 -2.62499 D7 1.57700 0.00010 0.00000 -0.00422 -0.00424 1.57276 D8 -2.67329 0.00006 0.00000 -0.00307 -0.00309 -2.67637 D9 -0.42570 0.00016 0.00000 -0.00454 -0.00458 -0.43028 D10 -2.17744 -0.00012 0.00000 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0.00513 -2.72828 D138 -2.01069 0.00007 0.00000 0.00908 0.00907 -2.00162 Item Value Threshold Converged? Maximum Force 0.002206 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.039915 0.001800 NO RMS Displacement 0.010379 0.001200 NO Predicted change in Energy=-6.845721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:18:11 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 -2.824869 0.485433 0.853104 2 1 0 -3.080405 0.596496 1.941006 3 1 0 -3.606630 -0.248886 0.521607 4 6 0 -2.983150 1.844983 0.151842 5 1 0 -3.329087 1.576618 -0.881143 6 1 0 -3.772914 2.487339 0.623842 7 6 0 -1.681341 2.503653 0.018770 8 1 0 -1.240141 2.619718 1.044191 9 1 0 -1.761500 3.513224 -0.464858 10 6 0 -0.825231 1.522291 -0.743393 11 1 0 -0.740951 2.022482 -1.743318 12 1 0 -1.297026 0.513181 -0.924381 13 6 0 0.561744 1.376327 -0.258511 14 1 0 0.717289 2.383458 0.208575 15 1 0 0.601157 0.663508 0.625441 16 6 0 1.734849 1.376916 -1.172781 17 1 0 1.495659 0.682172 -2.022098 18 1 0 1.842278 2.402751 -1.614923 19 6 0 3.041643 1.023050 -0.659625 20 1 0 3.881318 1.326117 -1.339672 21 1 0 3.219833 1.394922 0.383479 22 6 0 2.769190 -0.424063 -0.609694 23 1 0 2.961895 -0.878750 -1.617837 24 1 0 3.459145 -0.983842 0.077112 25 6 0 1.360180 -0.503001 -0.156239 26 6 0 0.304216 -0.871885 -0.992197 27 6 0 0.958035 -0.285446 1.161679 28 6 0 -1.027843 -0.809372 -0.388019 29 1 0 0.439413 -1.251077 -1.987706 30 6 0 -0.489629 -0.319827 1.391511 31 1 0 1.641803 -0.185020 1.983399 32 6 0 -1.405467 0.314133 0.455645 33 1 0 -1.765601 -1.546436 -0.657678 34 1 0 -0.867890 -0.725649 2.314908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122615 1.733861 0.000000 4 C 1.537920 2.183869 2.215793 0.000000 5 H 2.110103 2.997834 2.318880 1.121940 0.000000 6 H 2.226876 2.406195 2.743178 1.122111 1.814215 7 C 2.465154 3.047888 3.396477 1.465013 2.093873 8 H 2.665154 2.878242 3.755296 2.105845 3.026328 9 H 3.469192 4.004371 4.304775 2.157725 2.526077 10 C 2.760874 3.626141 3.531780 2.358429 2.508230 11 H 3.666966 4.591375 4.301293 2.941190 2.764161 12 H 2.344040 3.376066 2.829470 2.403117 2.293914 13 C 3.674034 4.325651 4.541502 3.599209 3.945422 14 H 4.069988 4.540598 5.071834 3.739843 4.267509 15 H 3.438196 3.910128 4.306822 3.803609 4.307016 16 C 5.068528 5.787175 5.834859 4.922725 5.076256 17 H 5.193501 6.054246 5.776734 5.112522 5.037855 18 H 5.616896 6.335613 6.425460 5.168880 5.288095 19 C 6.082216 6.665186 6.871148 6.134508 6.398571 20 H 7.105488 7.730510 7.874920 7.043775 7.229311 21 H 6.130754 6.538836 7.022947 6.223602 6.672379 22 C 5.853243 6.462614 6.477778 6.230404 6.423815 23 H 6.438414 7.165968 6.936820 6.774514 6.793232 24 H 6.499982 6.981210 7.117789 7.036406 7.318081 25 C 4.417059 5.032507 5.019288 4.946965 5.180688 26 C 3.877966 4.713330 4.239628 4.415538 4.382738 27 C 3.872962 4.206444 4.609468 4.592542 5.100963 28 C 2.538938 3.407907 2.791363 3.340700 3.351395 29 H 4.662746 5.589045 4.865337 5.086963 4.839621 30 C 2.528175 2.802448 3.236890 3.527156 4.101705 31 H 4.655988 4.786628 5.448574 5.372681 6.001559 32 C 1.483920 2.256423 2.272985 2.219208 2.661050 33 H 2.744631 3.615802 2.542388 3.693165 3.499699 34 H 2.726419 2.604438 3.308161 3.970055 4.644639 6 7 8 9 10 6 H 0.000000 7 C 2.177397 0.000000 8 H 2.570828 1.122326 0.000000 9 H 2.506690 1.122298 1.829589 0.000000 10 C 3.389614 1.508936 2.138212 2.217655 0.000000 11 H 3.874576 2.054462 2.894147 2.213209 1.121225 12 H 3.524815 2.235892 2.883749 3.070368 1.128561 13 C 4.560938 2.525704 2.547517 3.163285 1.476522 14 H 4.510561 2.409128 2.141403 2.806114 2.006793 15 H 4.739078 2.993991 2.718913 3.858987 2.155412 16 C 5.898843 3.789417 3.912810 4.158055 2.599907 17 H 6.165833 4.192406 4.543217 4.587912 2.779824 18 H 6.045627 3.885232 4.076674 3.942463 2.941153 19 C 7.087286 4.995897 4.877091 5.413787 3.899869 20 H 7.986933 5.845950 5.795304 6.114747 4.748225 21 H 7.081643 5.038235 4.672049 5.479102 4.201025 22 C 7.266154 5.364114 5.298554 6.004195 4.089748 23 H 7.855783 5.973171 6.081346 6.552042 4.568586 24 H 8.040566 6.212135 6.000348 6.911763 5.030886 25 C 5.991604 4.280356 4.237225 5.096096 3.036871 26 C 5.524396 4.044595 4.327032 4.875905 2.658879 27 C 5.509944 4.006448 3.644964 4.946856 3.174469 28 C 4.407673 3.401275 3.722224 4.385087 2.367276 29 H 6.208030 4.756211 5.195801 5.464581 3.292296 30 C 4.387420 3.358071 3.053658 4.444777 2.839691 31 H 6.189431 4.704467 4.129681 5.590477 4.054203 32 C 3.218062 2.249659 2.385255 3.347875 1.798336 33 H 4.684329 4.107055 4.530927 5.063334 3.210721 34 H 4.649964 4.045040 3.597885 5.147201 3.795821 11 12 13 14 15 11 H 0.000000 12 H 1.804957 0.000000 13 C 2.078265 2.154862 0.000000 14 H 2.463058 2.973044 1.121016 0.000000 15 H 3.042875 2.455126 1.136237 1.773553 0.000000 16 C 2.621422 3.162278 1.487301 1.989145 2.242278 17 H 2.622323 3.005433 2.112887 2.911381 2.794628 18 H 2.614223 3.728613 2.129124 2.142689 3.095897 19 C 4.059714 4.376541 2.536848 2.829682 2.781481 20 H 4.691825 5.258191 3.491561 3.677787 3.880744 21 H 4.539264 4.784348 2.734581 2.696391 2.729648 22 C 4.426260 4.184682 2.870113 3.572399 2.721900 23 H 4.705737 4.533956 3.562844 4.360738 3.603323 24 H 5.476565 5.085787 3.752063 4.344395 3.344028 25 C 3.648513 2.946763 2.044464 2.979605 1.596209 26 C 3.167636 2.118249 2.378880 3.494244 2.249968 27 C 4.080698 3.174075 2.221593 2.844189 1.146921 28 C 3.152546 1.452339 2.705705 3.687217 2.418701 29 H 3.488434 2.694157 3.147750 4.255667 3.243506 30 C 3.921318 2.590202 2.589382 3.188062 1.656390 31 H 4.943582 4.192777 2.937769 3.256041 1.909710 32 C 2.862775 1.398517 2.346954 2.974768 2.043877 33 H 3.868552 2.129017 3.757447 4.728552 3.483072 34 H 4.902810 3.494545 3.617270 4.076270 2.634797 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.801757 0.000000 19 C 1.447848 2.088684 2.062679 0.000000 20 H 2.153547 2.563540 2.322194 1.122215 0.000000 21 H 2.151151 3.044272 2.628115 1.121654 1.847038 22 C 2.151849 2.200119 3.140148 1.473384 2.198369 23 H 2.606097 2.179392 3.467246 2.131050 2.405026 24 H 3.179404 3.322283 4.116583 2.178234 2.742520 25 C 2.169752 2.214593 3.286879 2.325844 3.332015 26 C 2.671409 2.212538 3.671058 3.345877 4.212791 27 C 2.969274 3.370721 3.964569 3.061165 4.171268 28 C 3.609455 3.356036 4.478909 4.471270 5.437445 29 H 3.041151 2.203245 3.931597 3.702304 4.348400 30 C 3.795107 4.074077 4.678555 4.298880 5.410515 31 H 3.522750 4.100901 4.436741 3.225610 4.282729 32 C 3.693624 3.832910 4.381487 4.639308 5.674272 33 H 4.589603 4.179013 5.434076 5.450859 6.372155 34 H 4.833115 5.135946 5.707492 5.214427 6.334088 21 22 23 24 25 21 H 0.000000 22 C 2.120891 0.000000 23 H 3.039964 1.122598 0.000000 24 H 2.410322 1.122984 1.769507 0.000000 25 C 2.711406 1.482283 2.200669 2.165945 0.000000 26 C 3.941031 2.534354 2.730335 3.333097 1.396410 27 C 2.923177 2.537175 3.477524 2.814177 1.394976 28 C 4.847357 3.822965 4.175556 4.514405 2.418726 29 H 4.511604 2.830323 2.576499 3.667925 2.182132 30 C 4.209110 3.825649 4.613197 4.214426 2.418859 31 H 2.747024 2.837653 3.897794 2.752232 2.181392 32 C 4.750444 4.371229 4.979572 5.049008 2.948035 33 H 5.881339 4.671868 4.870002 5.306072 3.333272 34 H 4.993668 4.676815 5.491554 4.878281 3.334731 26 27 28 29 30 26 C 0.000000 27 C 2.326064 0.000000 28 C 1.464008 2.572892 0.000000 29 H 1.073826 3.334672 2.215162 0.000000 30 C 2.572357 1.466199 1.922513 3.626217 0.000000 31 H 3.333930 1.073707 3.624975 4.283911 2.216192 32 C 2.534936 2.538527 1.454865 3.438521 1.454823 33 H 2.202513 3.509751 1.077157 2.591968 2.707739 34 H 3.511717 2.204023 2.708949 4.527427 1.077234 31 32 33 34 31 H 0.000000 32 C 3.445147 0.000000 33 H 4.520967 2.197931 0.000000 34 H 2.588578 2.197042 3.211829 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5923035 0.6214258 0.5343006 Leave Link 202 at Fri May 8 13:18:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 13:18:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 467.794012455 ECS= 6.273390000 EG= 0.737790824 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.805193279 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.8132225225 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:18:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:18:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:18:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:18:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.644675258800589 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.644675258800589 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.85D-04 MaxDP=2.50D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.644185666752492 Delta-E= -0.000489592048 Rises=F Damp=F DIIS: error= 5.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.644185666752492 IErMin= 2 ErrMin= 5.51D-04 ErrMax= 5.51D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: -0.487D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.485D+00 0.148D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=1.65D-03 DE=-4.90D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.644086030298467 Delta-E= -0.000099636454 Rises=F Damp=F DIIS: error= 8.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.644086030298467 IErMin= 3 ErrMin= 8.34D-05 ErrMax= 8.34D-05 EMaxC= 1.00D-01 BMatC= 7.52D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D+00-0.650D+00 0.147D+01 Coeff: 0.177D+00-0.650D+00 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.19D-05 MaxDP=4.72D-04 DE=-9.96D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.644080354077687 Delta-E= -0.000005676221 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.644080354077687 IErMin= 4 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 6.48D-08 BMatP= 7.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-01 0.286D+00-0.771D+00 0.156D+01 Coeff: -0.749D-01 0.286D+00-0.771D+00 0.156D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=2.51D-04 DE=-5.68D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.644079510064330 Delta-E= -0.000000844013 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.644079510064330 IErMin= 5 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 6.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.509D-02 0.482D-01-0.662D+00 0.161D+01 Coeff: -0.278D-02 0.509D-02 0.482D-01-0.662D+00 0.161D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=2.19D-04 DE=-8.44D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.644079131622448 Delta-E= -0.000000378442 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.644079131622448 IErMin= 6 ErrMin= 9.89D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 7.84D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-01-0.416D-01 0.845D-01 0.205D+00-0.137D+01 0.211D+01 Coeff: 0.114D-01-0.416D-01 0.845D-01 0.205D+00-0.137D+01 0.211D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.09D-04 DE=-3.78D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.644078924333257 Delta-E= -0.000000207289 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.644078924333257 IErMin= 7 ErrMin= 4.76D-06 ErrMax= 4.76D-06 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 7.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-02 0.367D-01-0.957D-01 0.164D+00 0.425D-01-0.816D+00 Coeff-Com: 0.168D+01 Coeff: -0.974D-02 0.367D-01-0.957D-01 0.164D+00 0.425D-01-0.816D+00 Coeff: 0.168D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.26D-06 MaxDP=1.19D-04 DE=-2.07D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.644078858998000 Delta-E= -0.000000065335 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.644078858998000 IErMin= 8 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 8.27D-10 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.404D-02-0.943D-02 0.192D-01-0.137D-01 0.157D-01 Coeff-Com: -0.543D+00 0.153D+01 Coeff: -0.113D-02 0.404D-02-0.943D-02 0.192D-01-0.137D-01 0.157D-01 Coeff: -0.543D+00 0.153D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=6.77D-05 DE=-6.53D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.644078839423173 Delta-E= -0.000000019575 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.644078839423173 IErMin= 9 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 8.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-03 0.167D-02-0.532D-02 0.138D-01-0.111D-01 0.317D-01 Coeff-Com: -0.100D+00-0.289D+00 0.136D+01 Coeff: -0.430D-03 0.167D-02-0.532D-02 0.138D-01-0.111D-01 0.317D-01 Coeff: -0.100D+00-0.289D+00 0.136D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=3.21D-05 DE=-1.96D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.644078833877074 Delta-E= -0.000000005546 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.644078833877074 IErMin=10 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 2.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.413D-03-0.471D-03 0.522D-03-0.836D-02 0.290D-01 Coeff-Com: 0.697D-02-0.894D-01-0.385D+00 0.145D+01 Coeff: -0.122D-03 0.413D-03-0.471D-03 0.522D-03-0.836D-02 0.290D-01 Coeff: 0.697D-02-0.894D-01-0.385D+00 0.145D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.34D-05 DE=-5.55D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.644078831457136 Delta-E= -0.000000002420 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.644078831457136 IErMin=11 ErrMin= 9.08D-07 ErrMax= 9.08D-07 EMaxC= 1.00D-01 BMatC= 5.26D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.735D-03 0.146D-02 0.346D-03-0.734D-02 0.101D-01 Coeff-Com: -0.200D-04 0.281D-01-0.306D-01-0.660D+00 0.166D+01 Coeff: 0.204D-03-0.735D-03 0.146D-02 0.346D-03-0.734D-02 0.101D-01 Coeff: -0.200D-04 0.281D-01-0.306D-01-0.660D+00 0.166D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=2.03D-05 DE=-2.42D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.644078829898263 Delta-E= -0.000000001559 Rises=F Damp=F DIIS: error= 6.86D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.644078829898263 IErMin=12 ErrMin= 6.86D-07 ErrMax= 6.86D-07 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 5.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-04-0.173D-03 0.354D-03 0.803D-03-0.357D-02 0.324D-02 Coeff-Com: -0.578D-03 0.624D-02 0.223D-01-0.978D-01-0.495D+00 0.156D+01 Coeff: 0.505D-04-0.173D-03 0.354D-03 0.803D-03-0.357D-02 0.324D-02 Coeff: -0.578D-03 0.624D-02 0.223D-01-0.978D-01-0.495D+00 0.156D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.69D-05 DE=-1.56D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.644078828829606 Delta-E= -0.000000001069 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.644078828829606 IErMin=13 ErrMin= 5.46D-07 ErrMax= 5.46D-07 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 3.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.563D-03 0.127D-02-0.112D-02-0.177D-02 0.112D-02 Coeff-Com: 0.590D-02-0.766D-03 0.713D-02-0.307D-02-0.121D+00-0.471D+00 Coeff-Com: 0.158D+01 Coeff: 0.157D-03-0.563D-03 0.127D-02-0.112D-02-0.177D-02 0.112D-02 Coeff: 0.590D-02-0.766D-03 0.713D-02-0.307D-02-0.121D+00-0.471D+00 Coeff: 0.158D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.79D-07 MaxDP=1.51D-05 DE=-1.07D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.644078828029478 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.644078828029478 IErMin=14 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.508D-03 0.128D-02-0.188D-02 0.234D-02-0.557D-02 Coeff-Com: 0.741D-02 0.645D-03 0.108D-01-0.433D-02 0.258D-02-0.258D+00 Coeff-Com: -0.315D+00 0.156D+01 Coeff: 0.134D-03-0.508D-03 0.128D-02-0.188D-02 0.234D-02-0.557D-02 Coeff: 0.741D-02 0.645D-03 0.108D-01-0.433D-02 0.258D-02-0.258D+00 Coeff: -0.315D+00 0.156D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=1.43D-05 DE=-8.00D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.644078827425801 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.644078827425801 IErMin=15 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.396D-03 0.998D-03-0.162D-02 0.289D-02-0.548D-02 Coeff-Com: 0.367D-02-0.154D-02 0.186D-01-0.156D-03-0.160D-01 0.241D-01 Coeff-Com: -0.523D+00 0.150D-01 0.148D+01 Coeff: 0.109D-03-0.396D-03 0.998D-03-0.162D-02 0.289D-02-0.548D-02 Coeff: 0.367D-02-0.154D-02 0.186D-01-0.156D-03-0.160D-01 0.241D-01 Coeff: -0.523D+00 0.150D-01 0.148D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.49D-05 DE=-6.04D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.644078826981513 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.644078826981513 IErMin=16 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 7.45D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.436D-03 0.110D-02-0.174D-02 0.245D-02-0.373D-02 Coeff-Com: 0.525D-02-0.759D-02 0.180D-01-0.149D-01 0.456D-02 0.701D-01 Coeff-Com: -0.131D+00-0.429D+00 0.447D+00 0.104D+01 Coeff: 0.117D-03-0.436D-03 0.110D-02-0.174D-02 0.245D-02-0.373D-02 Coeff: 0.525D-02-0.759D-02 0.180D-01-0.149D-01 0.456D-02 0.701D-01 Coeff: -0.131D+00-0.429D+00 0.447D+00 0.104D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.55D-07 MaxDP=7.97D-06 DE=-4.44D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.644078826809732 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.644078826809732 IErMin=17 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 7.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-04-0.168D-03 0.433D-03-0.101D-02 0.160D-02-0.167D-02 Coeff-Com: 0.580D-03-0.236D-02 0.779D-03 0.149D-01-0.286D-01 0.175D-01 Coeff-Com: -0.360D-01 0.532D-01-0.478D+00-0.128D-01 0.147D+01 Coeff: 0.435D-04-0.168D-03 0.433D-03-0.101D-02 0.160D-02-0.167D-02 Coeff: 0.580D-03-0.236D-02 0.779D-03 0.149D-01-0.286D-01 0.175D-01 Coeff: -0.360D-01 0.532D-01-0.478D+00-0.128D-01 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.74D-07 MaxDP=1.13D-05 DE=-1.72D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.644078826693090 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.644078826693090 IErMin=18 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 2.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-04-0.177D-03 0.426D-03-0.899D-03 0.159D-02-0.208D-02 Coeff-Com: 0.779D-03-0.739D-03 0.560D-02-0.454D-02-0.105D-01 0.455D-01 Coeff-Com: -0.381D-01 0.418D-01-0.324D+00-0.182D+00 0.102D+01 0.446D+00 Coeff: 0.477D-04-0.177D-03 0.426D-03-0.899D-03 0.159D-02-0.208D-02 Coeff: 0.779D-03-0.739D-03 0.560D-02-0.454D-02-0.105D-01 0.455D-01 Coeff: -0.381D-01 0.418D-01-0.324D+00-0.182D+00 0.102D+01 0.446D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.16D-08 MaxDP=1.12D-06 DE=-1.17D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.644078826679788 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.644078826679788 IErMin=19 ErrMin= 4.78D-08 ErrMax= 4.78D-08 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 2.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.786D-04 0.210D-03-0.487D-03 0.408D-03 0.417D-03 Coeff-Com: -0.482D-03-0.294D-03-0.356D-02-0.178D-02 0.929D-02-0.104D-01 Coeff-Com: 0.145D-01-0.112D-01 0.100D+00-0.225D-02-0.503D+00-0.922D-02 Coeff-Com: 0.142D+01 Coeff: 0.208D-04-0.786D-04 0.210D-03-0.487D-03 0.408D-03 0.417D-03 Coeff: -0.482D-03-0.294D-03-0.356D-02-0.178D-02 0.929D-02-0.104D-01 Coeff: 0.145D-01-0.112D-01 0.100D+00-0.225D-02-0.503D+00-0.922D-02 Coeff: 0.142D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=3.23D-06 DE=-1.33D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.644078826668647 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.85D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.644078826668647 IErMin=20 ErrMin= 2.85D-08 ErrMax= 2.85D-08 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 3.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-05-0.198D-04 0.571D-04-0.299D-03 0.853D-03-0.935D-03 Coeff-Com: 0.704D-03-0.573D-03-0.775D-03-0.744D-03 0.501D-02 0.185D-02 Coeff-Com: 0.397D-02-0.822D-02 0.351D-01 0.601D-02-0.219D+00-0.108D+00 Coeff-Com: 0.536D+00 0.749D+00 Coeff: 0.499D-05-0.198D-04 0.571D-04-0.299D-03 0.853D-03-0.935D-03 Coeff: 0.704D-03-0.573D-03-0.775D-03-0.744D-03 0.501D-02 0.185D-02 Coeff: 0.397D-02-0.822D-02 0.351D-01 0.601D-02-0.219D+00-0.108D+00 Coeff: 0.536D+00 0.749D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=4.86D-07 DE=-1.11D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.644078826666828 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.644078826666828 IErMin=20 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D-01 BMatC= 3.85D-14 BMatP= 1.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-06 0.575D-05 0.106D-04-0.105D-03 0.770D-04-0.704D-04 Coeff-Com: 0.152D-03 0.892D-03-0.171D-02 0.187D-02 0.488D-02 0.103D-02 Coeff-Com: 0.299D-02-0.350D-01-0.110D-01 0.161D+00 0.668D-01-0.680D+00 Coeff-Com: -0.244D+00 0.173D+01 Coeff: -0.937D-06 0.575D-05 0.106D-04-0.105D-03 0.770D-04-0.704D-04 Coeff: 0.152D-03 0.892D-03-0.171D-02 0.187D-02 0.488D-02 0.103D-02 Coeff: 0.299D-02-0.350D-01-0.110D-01 0.161D+00 0.668D-01-0.680D+00 Coeff: -0.244D+00 0.173D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=6.09D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.644078826665236 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.644078826665236 IErMin=20 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 8.38D-15 BMatP= 3.85D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-2.54D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.54D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.55D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.56D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.56D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.678D-04 0.603D-03-0.675D-04-0.234D-02 0.358D-02 0.208D-03 Coeff-Com: -0.293D-02 0.729D-03-0.140D-02 0.819D-02 0.373D-02-0.240D-01 Coeff-Com: -0.379D-01-0.145D+00 0.120D+01 Coeff: -0.678D-04 0.603D-03-0.675D-04-0.234D-02 0.358D-02 0.208D-03 Coeff: -0.293D-02 0.729D-03-0.140D-02 0.819D-02 0.373D-02-0.240D-01 Coeff: -0.379D-01-0.145D+00 0.120D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.33D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.644078826665691 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.77D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.644078826665236 IErMin=16 ErrMin= 4.77D-09 ErrMax= 4.77D-09 EMaxC= 1.00D-01 BMatC= 1.69D-15 BMatP= 8.38D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.86D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.866D-04 0.123D-04-0.504D-03-0.507D-03 0.410D-03 0.828D-03 Coeff-Com: 0.180D-02 0.302D-03-0.102D-01-0.540D-02 0.557D-01 0.327D-01 Coeff-Com: -0.190D+00-0.382D+00 0.150D+01 Coeff: -0.866D-04 0.123D-04-0.504D-03-0.507D-03 0.410D-03 0.828D-03 Coeff: 0.180D-02 0.302D-03-0.102D-01-0.540D-02 0.557D-01 0.327D-01 Coeff: -0.190D+00-0.382D+00 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.18D-09 MaxDP=8.32D-08 DE= 4.55D-13 OVMax= 0.00D+00 Cycle 24 Pass 2 IDiag 1: RMSDP=6.18D-09 MaxDP=8.32D-08 DE= 4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.644078826666 A.U. after 24 cycles Convg = 0.6177D-08 -V/T = 1.0051 KE=-1.253851715163D+02 PE=-9.233633993574D+02 EE= 4.985794271778D+02 Leave Link 502 at Fri May 8 13:18:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:18:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 13:18:14 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8990018248 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:18:15 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 1.734D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 13:18:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:18:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.906947034887 Leave Link 401 at Fri May 8 13:18:16 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:18:18 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000019 CU -0.000032 UV -0.000023 TOTAL -230.569299 ITN= 1 MaxIt= 64 E= -230.5692250137 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5692613346 DE=-3.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5692508463 DE= 1.05D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5692395774 DE= 1.13D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5692334760 DE= 6.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5692299702 DE= 3.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5692281512 DE= 1.82D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5692272214 DE= 9.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5692267897 DE= 4.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5692266093 DE= 1.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5692265565 DE= 5.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5692265610 DE=-4.42D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703870927 ( 4) 0.8690396 ( 6) 0.2406671 ( 20) 0.1948456 ( 47)-0.1461873 ( 1) 0.1311151 ( 24)-0.1076060 ( 5) 0.1009523 ( 37) 0.0952927 ( 22)-0.0948666 ( 58) 0.0798766 ( 21) 0.0775183 ( 137)-0.0750130 ( 113)-0.0726878 ( 7)-0.0714619 ( 71) 0.0668360 ( 70) 0.0645568 ( 106) 0.0550909 ( 76) 0.0531342 ( 19)-0.0477873 ( 45) 0.0433087 ( 26)-0.0397459 ( 3)-0.0380208 ( 99)-0.0360733 ( 2)-0.0338958 ( 28)-0.0319158 ( 107) 0.0317703 ( 32) 0.0305083 ( 39)-0.0301863 ( 66)-0.0281163 ( 154) 0.0258802 ( 56)-0.0248426 ( 166)-0.0244879 ( 13) 0.0237295 ( 125)-0.0236810 ( 63)-0.0228618 ( 9)-0.0226479 ( 72)-0.0226277 ( 68)-0.0224007 ( 149)-0.0214370 ( 31)-0.0208246 ( 108) 0.0201606 ( 52) 0.0196209 ( 103)-0.0192655 ( 173)-0.0178564 ( 124) 0.0172538 ( 132) 0.0169441 ( 150)-0.0168758 ( 64) 0.0166657 ( 86)-0.0164197 ( 102)-0.0160266 ( ( 2) EIGENVALUE -230.5692265885 ( 1) 0.8485033 ( 3)-0.2473715 ( 2)-0.2254618 ( 13) 0.1612217 ( 9)-0.1491890 ( 31)-0.1370314 ( 4)-0.1340405 ( 64) 0.1064635 ( 36)-0.0863189 ( 17)-0.0737829 ( 30)-0.0717846 ( 69)-0.0681337 ( 101)-0.0641168 ( 43) 0.0635594 ( 41) 0.0548318 ( 73)-0.0518241 ( 23) 0.0488895 ( 67) 0.0408058 ( 57)-0.0401831 ( 105)-0.0369576 ( 33) 0.0368830 ( 78)-0.0364599 ( 6)-0.0358912 ( 42) 0.0358676 ( 48) 0.0330249 ( 62)-0.0327319 ( 38) 0.0314296 ( 20)-0.0303252 ( 84) 0.0299705 ( 60)-0.0299277 ( 50) 0.0279033 ( 34) 0.0245338 ( 46)-0.0244548 ( 85)-0.0242087 ( 90) 0.0241459 ( 14)-0.0234719 ( 135) 0.0228973 ( 88)-0.0222871 ( 47) 0.0220959 ( 160)-0.0220593 ( 142) 0.0219521 ( 15)-0.0219421 ( 53) 0.0218872 ( 93) 0.0216490 ( 40)-0.0216060 ( 29)-0.0209951 ( 110) 0.0209344 ( 171) 0.0205922 ( 126)-0.0201712 ( 51)-0.0193403 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193792D+01 2 -0.213786D-02 0.182215D+01 3 0.365993D-02 0.709569D-01 0.174376D+01 4 0.674820D-01 0.309948D+00 -0.400382D+00 0.277239D+00 5 -0.128812D-01 0.339823D+00 -0.924041D-01 0.440899D-01 0.146247D+00 6 -0.810017D-03 0.308697D-01 0.672250D-01 0.315584D-01 0.614763D-03 6 6 0.726831D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191970D+01 2 0.213772D-02 0.995562D+00 3 -0.365874D-02 -0.709565D-01 0.183372D+01 4 -0.674809D-01 -0.309952D+00 0.400388D+00 0.102292D+01 5 0.128820D-01 -0.339823D+00 0.924018D-01 -0.440898D-01 0.134576D+00 6 0.808372D-03 -0.308698D-01 -0.672239D-01 -0.315584D-01 -0.614297D-03 6 6 0.935206D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192881D+01 2 -0.671360D-07 0.140886D+01 3 0.596317D-06 0.171323D-06 0.178874D+01 4 0.590266D-06 -0.208537D-05 0.320388D-05 0.650080D+00 5 0.434934D-06 -0.560311D-07 -0.114542D-05 0.516397D-07 0.140412D+00 6 -0.822833D-06 -0.820013D-07 0.546852D-06 0.361235D-07 0.232967D-06 6 6 0.831018D-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 Fri May 8 13:20:41 2009, MaxMem= 157286400 cpu: 141.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:20:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:20:42 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0011605 Derivative Coupling 0.0011832689 0.0007065854 0.0028987055 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002422162 0.0001890111 0.0009511530 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0156954504 0.0107561814 0.0463423118 -0.0482563290 -0.0082806011 -0.0117176129 0.0428037759 -0.0025777254 -0.0403173151 0.0441545248 -0.0230764183 -0.0248684101 0.0021940236 -0.0060983139 0.0022015373 -0.0710260832 -0.0070353434 -0.0232512322 -0.0007730633 0.0098070129 -0.0007706108 0.0116952047 0.0299837991 0.0442222631 0.0004084697 0.0022433428 0.0042478976 0.0016785414 -0.0066175307 0.0000613128 Unscaled Gradient Difference 0.0010653741 -0.0006799044 -0.0023346199 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004830399 -0.0001732998 -0.0004538951 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0018938655 -0.0205798238 -0.0285671145 0.0616986989 0.0135587824 -0.0068707873 0.0063053537 0.0107573786 0.0145317561 -0.0362282002 -0.0144161904 0.1288318657 0.0004116425 0.0145278894 -0.0061170853 -0.0178592251 -0.0724143871 -0.0481603325 0.0030250650 0.0050798348 -0.0019355658 -0.0266108016 0.0994769689 -0.0543527999 0.0096621132 -0.0150634381 0.0205791479 -0.0028808460 -0.0200738106 -0.0151505693 Gradient of iOther State 0.0016525582 -0.0005916964 0.0018156841 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006773353 0.0003990488 0.0000744046 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0053290579 0.0046864634 0.0153659741 -0.0202935941 -0.0034537371 -0.0029635316 0.0104641445 -0.0008681283 -0.0113733190 0.0168002608 -0.0052592018 -0.0181532907 0.0007102869 -0.0031589821 0.0012249522 -0.0172749223 0.0040043660 -0.0016782340 -0.0004517618 0.0013251317 -0.0000264409 0.0041272124 0.0001952698 0.0150012853 -0.0009597692 0.0021595727 -0.0009523368 0.0005738619 0.0005618932 0.0016648526 Gradient of iVec State. 0.0027179324 -0.0012716008 -0.0005189358 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0011603752 0.0002257491 -0.0003794905 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0072229234 -0.0158933604 -0.0132011404 0.0414051049 0.0101050453 -0.0098343189 0.0167694982 0.0098892503 0.0031584371 -0.0194279395 -0.0196753922 0.1106785750 0.0011219294 0.0113689073 -0.0048921331 -0.0351341475 -0.0684100211 -0.0498385665 0.0025733032 0.0064049665 -0.0019620068 -0.0224835891 0.0996722387 -0.0393515146 0.0087023439 -0.0129038654 0.0196268111 -0.0023069841 -0.0195119174 -0.0134857167 The angle between DerCp and UGrDif has cos=-0.195 and it is: 1.767 rad or :101.26 degrees. The length**2 of DerCp is:0.0205 and GrDif is:0.0469 But the length of DerCp is:0.1430 and GrDif is:0.2165 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1430) and UGrDif(L=0.2165) is 101.26 degs Angle of Force (L=0.1939) and UGrDif(L=0.2165) is 11.47 degs Angle of Force (L=0.1939) and DerCp (L=0.1430) is 89.87 degs Projected Gradient of iVec State. 0.0014227195 -0.0008437479 0.0008213225 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007855432 0.0003323732 -0.0002246451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0012128506 -0.0000428134 0.0002327581 -0.0017481662 -0.0000122035 -0.0003665429 -0.0006618635 0.0007734029 0.0008920759 0.0015955450 -0.0002219477 -0.0001315268 0.0001477083 -0.0002281974 0.0000908157 0.0005417208 -0.0003933188 0.0004631663 0.0000229946 -0.0009069095 0.0000149250 -0.0013843005 0.0006937652 -0.0018029374 -0.0002283547 0.0002336321 -0.0003159377 -0.0001353107 0.0006159648 0.0003265265 Projected Ivec Gradient: RMS= 0.00046 MAX= 0.00180 Leave Link 1003 at Fri May 8 13:21:35 2009, MaxMem= 157286400 cpu: 52.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.110678575 RMS 0.019198266 Leave Link 716 at Fri May 8 13:21:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:21:36 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.485045023 ECS= 2.213564465 EG= 0.230879648 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.929489137 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 120.2139109713 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:21:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:21:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:21:41 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. Leave Link 401 at Fri May 8 13:21:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.215717378907399 DIIS: error= 7.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.215717378907399 IErMin= 1 ErrMin= 7.28D-04 ErrMax= 7.28D-04 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 2.67D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.39D-04 MaxDP=1.88D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.215618363957674 Delta-E= -0.000099014950 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.215618363957674 IErMin= 2 ErrMin= 3.09D-04 ErrMax= 3.09D-04 EMaxC= 1.00D-01 BMatC= 4.24D-06 BMatP= 2.67D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: -0.539D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.537D+00 0.154D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=1.44D-03 DE=-9.90D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.215593051826247 Delta-E= -0.000025312131 Rises=F Damp=F DIIS: error= 6.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.215593051826247 IErMin= 3 ErrMin= 6.91D-05 ErrMax= 6.91D-05 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 4.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D+00-0.864D+00 0.161D+01 Coeff: 0.256D+00-0.864D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.03D-05 MaxDP=4.75D-04 DE=-2.53D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.215590817831469 Delta-E= -0.000002233995 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.215590817831469 IErMin= 4 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D+00 0.608D+00-0.126D+01 0.183D+01 Coeff: -0.176D+00 0.608D+00-0.126D+01 0.183D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.63D-05 MaxDP=2.79D-04 DE=-2.23D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.215590340853836 Delta-E= -0.000000476978 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.215590340853836 IErMin= 5 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D+00-0.596D+00 0.128D+01-0.223D+01 0.238D+01 Coeff: 0.171D+00-0.596D+00 0.128D+01-0.223D+01 0.238D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=3.17D-04 DE=-4.77D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.215589999773599 Delta-E= -0.000000341080 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.215589999773599 IErMin= 6 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D+00 0.428D+00-0.921D+00 0.179D+01-0.311D+01 0.293D+01 Coeff: -0.123D+00 0.428D+00-0.921D+00 0.179D+01-0.311D+01 0.293D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.70D-05 MaxDP=4.32D-04 DE=-3.41D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.215589705841325 Delta-E= -0.000000293932 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.215589705841325 IErMin= 7 ErrMin= 6.66D-06 ErrMax= 6.66D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 5.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-02 0.154D-01-0.285D-01-0.334D-01 0.438D+00-0.122D+01 Coeff-Com: 0.183D+01 Coeff: -0.441D-02 0.154D-01-0.285D-01-0.334D-01 0.438D+00-0.122D+01 Coeff: 0.183D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=2.62D-04 DE=-2.94D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.215589626034571 Delta-E= -0.000000079807 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.215589626034571 IErMin= 8 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-02-0.317D-01 0.676D-01-0.117D+00 0.177D+00 0.285D-02 Coeff-Com: -0.668D+00 0.156D+01 Coeff: 0.910D-02-0.317D-01 0.676D-01-0.117D+00 0.177D+00 0.285D-02 Coeff: -0.668D+00 0.156D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=8.23D-05 DE=-7.98D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.215589616688632 Delta-E= -0.000000009346 Rises=F Damp=F DIIS: error= 7.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.215589616688632 IErMin= 9 ErrMin= 7.79D-07 ErrMax= 7.79D-07 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.406D-02 0.800D-02-0.815D-02-0.667D-02-0.370D-01 Coeff-Com: 0.184D+00-0.602D+00 0.147D+01 Coeff: 0.118D-02-0.406D-02 0.800D-02-0.815D-02-0.667D-02-0.370D-01 Coeff: 0.184D+00-0.602D+00 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=2.74D-05 DE=-9.35D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.215589615790876 Delta-E= -0.000000000898 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.215589615790876 IErMin=10 ErrMin= 2.83D-07 ErrMax= 2.83D-07 EMaxC= 1.00D-01 BMatC= 4.71D-12 BMatP= 5.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-03 0.260D-02-0.510D-02 0.641D-02-0.138D-02 0.136D-01 Coeff-Com: -0.536D-01 0.165D+00-0.582D+00 0.146D+01 Coeff: -0.770D-03 0.260D-02-0.510D-02 0.641D-02-0.138D-02 0.136D-01 Coeff: -0.536D-01 0.165D+00-0.582D+00 0.146D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=5.37D-06 DE=-8.98D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.215589615735638 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.215589615735638 IErMin=11 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 4.93D-13 BMatP= 4.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-03-0.236D-02 0.482D-02-0.760D-02 0.799D-02-0.986D-02 Coeff-Com: 0.181D-01-0.573D-01 0.222D+00-0.739D+00 0.156D+01 Coeff: 0.693D-03-0.236D-02 0.482D-02-0.760D-02 0.799D-02-0.986D-02 Coeff: 0.181D-01-0.573D-01 0.222D+00-0.739D+00 0.156D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=1.60D-06 DE=-5.52D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.215589615730181 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.61D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.215589615730181 IErMin=12 ErrMin= 3.61D-08 ErrMax= 3.61D-08 EMaxC= 1.00D-01 BMatC= 5.56D-14 BMatP= 4.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-03 0.690D-03-0.138D-02 0.215D-02-0.204D-02 0.349D-02 Coeff-Com: -0.809D-02 0.274D-01-0.111D+00 0.384D+00-0.106D+01 0.177D+01 Coeff: -0.203D-03 0.690D-03-0.138D-02 0.215D-02-0.204D-02 0.349D-02 Coeff: -0.809D-02 0.274D-01-0.111D+00 0.384D+00-0.106D+01 0.177D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.66D-08 MaxDP=6.48D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.215589615729385 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.97D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.215589615729385 IErMin=13 ErrMin= 6.97D-09 ErrMax= 6.97D-09 EMaxC= 1.00D-01 BMatC= 3.35D-15 BMatP= 5.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-04-0.298D-03 0.614D-03-0.102D-02 0.111D-02-0.157D-02 Coeff-Com: 0.287D-02-0.905D-02 0.387D-01-0.137D+00 0.406D+00-0.859D+00 Coeff-Com: 0.156D+01 Coeff: 0.868D-04-0.298D-03 0.614D-03-0.102D-02 0.111D-02-0.157D-02 Coeff: 0.287D-02-0.905D-02 0.387D-01-0.137D+00 0.406D+00-0.859D+00 Coeff: 0.156D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.26D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.215589615729314 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.39D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.215589615729314 IErMin=14 ErrMin= 1.39D-09 ErrMax= 1.39D-09 EMaxC= 1.00D-01 BMatC= 2.10D-16 BMatP= 3.35D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04 0.662D-04-0.139D-03 0.236D-03-0.238D-03 0.305D-03 Coeff-Com: -0.515D-03 0.172D-02-0.823D-02 0.306D-01-0.944D-01 0.223D+00 Coeff-Com: -0.601D+00 0.145D+01 Coeff: -0.191D-04 0.662D-04-0.139D-03 0.236D-03-0.238D-03 0.305D-03 Coeff: -0.515D-03 0.172D-02-0.823D-02 0.306D-01-0.944D-01 0.223D+00 Coeff: -0.601D+00 0.145D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=2.05D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=2.81D-09 MaxDP=2.05D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.215589615729 A.U. after 15 cycles Convg = 0.2810D-08 -V/T = 1.0044 KE=-4.944961836533D+01 PE=-1.700873164133D+02 EE= 9.953861342302D+01 Leave Link 502 at Fri May 8 13:21:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:21:42 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: 0.215589615729 ONIOM: gridpoint 2 method: high system: model energy: -230.569226588508 ONIOM: gridpoint 3 method: low system: real energy: 0.644078826666 ONIOM: extrapolated energy = -230.140737377572 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=0.1434) and UGrDif(L=0.2166) is 101.37 degs Angle of Force (L=0.1936) and UGrDif(L=0.2166) is 11.48 degs Angle of Force (L=0.1936) and DerCp (L=0.1434) is 89.96 degs Conical Intersection: SCoef= 0.01071651 EDif= -0.00116050 (' Scaled Projected Gradient of iVec State. ') 0.0010392300 -0.0006163886 0.0005753889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005726927 0.0002391721 -0.0001662482 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010218663 -0.0001897554 -0.0001508281 -0.0010394449 0.0001443156 -0.0004511434 -0.0005735795 0.0008989094 0.0010493830 0.0011846530 -0.0003989540 0.0013735494 0.0001532725 -0.0000595697 0.0000196920 0.0003083439 -0.0012462785 -0.0001102769 0.0000582720 -0.0008439813 -0.0000080673 -0.0012966053 0.0016371296 -0.0022072367 -0.0001147221 0.0000574331 -0.0000727917 -0.0001685933 0.0003779677 0.0001485791 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:21:42 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 -0.001039230 0.000616389 -0.000575389 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 0.000572693 -0.000239172 0.000166248 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.001021866 0.000189755 0.000150828 26 6 0.001039445 -0.000144316 0.000451143 27 6 0.000573580 -0.000898909 -0.001049383 28 6 -0.001184653 0.000398954 -0.001373549 29 1 -0.000153272 0.000059570 -0.000019692 30 6 -0.000308344 0.001246279 0.000110277 31 1 -0.000058272 0.000843981 0.000008067 32 6 0.001296605 -0.001637130 0.002207237 33 1 0.000114722 -0.000057433 0.000072792 34 1 0.000168593 -0.000377968 -0.000148579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207237 RMS 0.000466012 Leave Link 716 at Fri May 8 13:21:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000845899 RMS 0.000141158 Search for a local minimum. Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- 0.00311 0.00507 0.00673 0.00885 0.00975 Eigenvalues --- 0.01085 0.01253 0.01392 0.01506 0.01620 Eigenvalues --- 0.01929 0.01985 0.02034 0.02374 0.02583 Eigenvalues --- 0.03414 0.03530 0.03829 0.03889 0.04031 Eigenvalues --- 0.04181 0.04243 0.04274 0.04890 0.05031 Eigenvalues --- 0.05127 0.05444 0.05731 0.05958 0.06135 Eigenvalues --- 0.06304 0.06436 0.06667 0.06873 0.06955 Eigenvalues --- 0.07163 0.07789 0.07967 0.08062 0.08326 Eigenvalues --- 0.08368 0.09565 0.09631 0.09874 0.10273 Eigenvalues --- 0.11311 0.11759 0.12103 0.12297 0.13471 Eigenvalues --- 0.15263 0.15285 0.15846 0.15858 0.16009 Eigenvalues --- 0.16462 0.17215 0.18408 0.19828 0.21314 Eigenvalues --- 0.22471 0.23290 0.24775 0.25251 0.26443 Eigenvalues --- 0.27729 0.28166 0.29735 0.30193 0.30738 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31440 0.31461 0.31535 Eigenvalues --- 0.32308 0.33037 0.33234 0.35393 0.36454 Eigenvalues --- 0.36634 0.36726 0.36831 0.38326 0.44589 Eigenvalues --- 0.488271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 64.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00585070 RMS(Int)= 0.00002237 Iteration 2 RMS(Cart)= 0.00002938 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.90625 -0.00014 0.00000 -0.00149 -0.00148 2.90477 R4 2.80420 0.00085 0.00000 0.00568 0.00569 2.80989 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.76847 0.00001 0.00000 -0.00245 -0.00246 2.76602 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.85148 0.00008 0.00000 -0.00103 -0.00105 2.85043 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.13267 0.00007 0.00000 -0.00075 -0.00076 2.13191 R13 2.79022 -0.00007 0.00000 -0.00460 -0.00460 2.78563 R14 3.39836 0.00024 0.00000 0.00636 0.00635 3.40472 R15 2.64281 0.00009 0.00000 0.00013 0.00013 2.64294 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.14718 -0.00026 0.00000 -0.00115 -0.00115 2.14603 R18 2.81059 0.00008 0.00000 -0.00236 -0.00237 2.80822 R19 2.16737 -0.00020 0.00000 -0.00130 -0.00130 2.16607 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.73604 0.00008 0.00000 -0.00249 -0.00249 2.73354 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.78429 -0.00004 0.00000 -0.00063 -0.00063 2.78366 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.80111 0.00038 0.00000 0.00054 0.00055 2.80166 R29 2.63883 -0.00032 0.00000 -0.00141 -0.00142 2.63741 R30 2.63612 -0.00059 0.00000 -0.00154 -0.00155 2.63457 R31 2.76657 0.00049 0.00000 0.00278 0.00279 2.76936 R32 2.02924 -0.00002 0.00000 -0.00001 -0.00001 2.02923 R33 2.77071 0.00031 0.00000 0.00115 0.00116 2.77187 R34 2.02901 0.00005 0.00000 0.00013 0.00013 2.02914 R35 2.74930 0.00029 0.00000 0.00089 0.00090 2.75020 R36 2.03553 -0.00006 0.00000 -0.00040 -0.00040 2.03513 R37 2.74922 -0.00035 0.00000 -0.00169 -0.00169 2.74753 R38 2.03568 -0.00004 0.00000 -0.00024 -0.00024 2.03544 A1 1.76429 0.00000 0.00000 -0.00139 -0.00140 1.76290 A2 1.90803 0.00001 0.00000 -0.00089 -0.00090 1.90713 A3 2.08121 -0.00005 0.00000 -0.00104 -0.00104 2.08017 A4 1.95189 -0.00002 0.00000 -0.00133 -0.00132 1.95056 A5 2.10772 0.00004 0.00000 -0.00145 -0.00146 2.10626 A6 1.64924 0.00000 0.00000 0.00636 0.00636 1.65560 A7 1.81327 -0.00003 0.00000 0.00047 0.00047 1.81374 A8 1.96784 -0.00006 0.00000 0.00021 0.00022 1.96806 A9 1.92561 0.00014 0.00000 -0.00140 -0.00142 1.92419 A10 1.88305 0.00002 0.00000 0.00018 0.00018 1.88323 A11 1.87329 -0.00007 0.00000 0.00046 0.00047 1.87376 A12 1.98914 -0.00001 0.00000 0.00019 0.00019 1.98933 A13 1.88896 0.00007 0.00000 0.00087 0.00087 1.88983 A14 1.96072 -0.00010 0.00000 -0.00029 -0.00028 1.96043 A15 1.83137 0.00006 0.00000 -0.00137 -0.00138 1.82998 A16 1.90580 0.00001 0.00000 0.00025 0.00025 1.90605 A17 1.88148 -0.00001 0.00000 0.00063 0.00063 1.88211 A18 1.99095 -0.00002 0.00000 -0.00004 -0.00004 1.99092 A19 1.77518 -0.00006 0.00000 -0.00135 -0.00135 1.77383 A20 2.01014 -0.00001 0.00000 0.00298 0.00298 2.01312 A21 2.01681 0.00009 0.00000 -0.00242 -0.00242 2.01439 A22 1.48780 0.00004 0.00000 0.00399 0.00400 1.49180 A23 1.86220 0.00004 0.00000 0.00087 0.00087 1.86307 A24 1.84041 -0.00008 0.00000 -0.00082 -0.00082 1.83959 A25 2.73526 -0.00001 0.00000 -0.00102 -0.00102 2.73424 A26 1.93582 0.00000 0.00000 0.00047 0.00047 1.93628 A27 1.58851 0.00009 0.00000 0.00073 0.00073 1.58924 A28 1.75011 -0.00004 0.00000 -0.00011 -0.00011 1.75000 A29 1.92845 -0.00003 0.00000 -0.00218 -0.00218 1.92628 A30 2.14005 0.00015 0.00000 -0.00144 -0.00144 2.13861 A31 1.80766 0.00004 0.00000 0.00044 0.00044 1.80810 A32 1.71766 -0.00004 0.00000 -0.00039 -0.00039 1.71726 A33 2.03881 -0.00009 0.00000 0.00367 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0.00799 0.00799 -2.72029 D138 -2.00162 0.00002 0.00000 0.01142 0.01142 -1.99020 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.028090 0.001800 NO RMS Displacement 0.005849 0.001200 NO Predicted change in Energy=-4.080553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:21:42 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 -2.826941 0.491952 0.851776 2 1 0 -3.085788 0.607101 1.938469 3 1 0 -3.611897 -0.239178 0.520780 4 6 0 -2.979516 1.849614 0.147318 5 1 0 -3.323241 1.580315 -0.886162 6 1 0 -3.768429 2.495577 0.615806 7 6 0 -1.675857 2.502400 0.017706 8 1 0 -1.236560 2.618177 1.043977 9 1 0 -1.750746 3.511438 -0.467873 10 6 0 -0.823424 1.516177 -0.741198 11 1 0 -0.738798 2.013905 -1.742323 12 1 0 -1.294909 0.506778 -0.918844 13 6 0 0.561456 1.372907 -0.256924 14 1 0 0.714005 2.379273 0.212792 15 1 0 0.599914 0.658181 0.624747 16 6 0 1.732727 1.380633 -1.171471 17 1 0 1.495572 0.687867 -2.022971 18 1 0 1.837483 2.408274 -1.610048 19 6 0 3.038497 1.028500 -0.658234 20 1 0 3.878156 1.334382 -1.337039 21 1 0 3.215653 1.397252 0.386153 22 6 0 2.765880 -0.418411 -0.613408 23 1 0 2.958274 -0.868901 -1.623492 24 1 0 3.459070 -0.979303 0.069219 25 6 0 1.358444 -0.508311 -0.156170 26 6 0 0.302971 -0.879720 -0.990372 27 6 0 0.959737 -0.288508 1.161552 28 6 0 -1.031385 -0.815301 -0.387888 29 1 0 0.437151 -1.255139 -1.987443 30 6 0 -0.487711 -0.325210 1.396256 31 1 0 1.645014 -0.176718 1.980632 32 6 0 -1.404325 0.306459 0.460988 33 1 0 -1.767247 -1.556428 -0.650666 34 1 0 -0.863259 -0.740514 2.316392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123015 0.000000 3 H 1.122615 1.732865 0.000000 4 C 1.537136 2.182511 2.214144 0.000000 5 H 2.109804 2.997010 2.318051 1.121940 0.000000 6 H 2.226341 2.404533 2.740879 1.122111 1.814333 7 C 2.462228 3.044568 3.393757 1.463712 2.093105 8 H 2.662158 2.874750 3.752392 2.105370 3.026025 9 H 3.466549 4.000999 4.302144 2.156384 2.525260 10 C 2.756934 3.622889 3.528377 2.355711 2.504837 11 H 3.661424 4.586468 4.295662 2.935737 2.756874 12 H 2.341461 3.373656 2.827968 2.403708 2.295143 13 C 3.672401 4.325344 4.540982 3.595712 3.940790 14 H 4.063075 4.533981 5.066021 3.731879 4.259740 15 H 3.438388 3.913167 4.307600 3.802601 4.303989 16 C 5.066937 5.786896 5.835452 4.915727 5.067946 17 H 5.194870 6.057094 5.780686 5.107468 5.030880 18 H 5.611570 6.330465 6.422241 5.157898 5.276608 19 C 6.080409 6.665381 6.872032 6.126959 6.389691 20 H 7.103445 7.730097 7.875816 7.035371 7.219688 21 H 6.127749 6.537750 7.022212 6.216252 6.664039 22 C 5.852792 6.465738 6.480320 6.223521 6.414568 23 H 6.437980 7.169158 6.939856 6.766346 6.782311 24 H 6.503148 6.988987 7.123923 7.033084 7.311918 25 C 4.419720 5.038140 5.023443 4.946697 5.178167 26 C 3.882182 4.719367 4.245004 4.417954 4.383154 27 C 3.878661 4.215683 4.616585 4.595427 5.101914 28 C 2.543560 3.414050 2.795825 3.344164 3.352589 29 H 4.665596 5.593909 4.870128 5.086286 4.836648 30 C 2.536969 2.813041 3.245674 3.535364 4.108611 31 H 4.660453 4.795481 5.456206 5.371531 5.999102 32 C 1.486929 2.258462 2.274790 2.227318 2.668288 33 H 2.752479 3.622572 2.551502 3.702364 3.509377 34 H 2.742284 2.626505 3.321231 3.986501 4.657693 6 7 8 9 10 6 H 0.000000 7 C 2.176379 0.000000 8 H 2.570743 1.122327 0.000000 9 H 2.505470 1.122298 1.829752 0.000000 10 C 3.387291 1.508381 2.138208 2.217137 0.000000 11 H 3.869295 2.052903 2.894198 2.211531 1.121225 12 H 3.525447 2.237132 2.883415 3.072319 1.128160 13 C 4.557406 2.521259 2.544779 3.156595 1.474090 14 H 4.502017 2.400971 2.133693 2.796445 2.004675 15 H 4.739043 2.991451 2.718451 3.854931 2.151245 16 C 5.890685 3.780337 3.905942 4.143665 2.595653 17 H 6.159600 4.185076 4.538371 4.574873 2.776109 18 H 6.032271 3.873242 4.066650 3.923891 2.937884 19 C 7.078823 4.985420 4.868337 5.397969 3.893475 20 H 7.976982 5.834952 5.785990 6.097505 4.742671 21 H 7.073645 5.028317 4.663216 5.464820 4.195141 22 C 7.259441 5.353361 5.290304 5.988723 4.079469 23 H 7.847464 5.961072 6.072210 6.534347 4.557223 24 H 8.038053 6.204224 5.995078 6.899088 5.022346 25 C 5.992004 4.278037 4.236664 5.091425 3.033374 26 C 5.527090 4.046074 4.329435 4.875759 2.659168 27 C 5.514029 4.005485 3.645046 4.943818 3.171279 28 C 4.411431 3.403967 3.725736 4.386861 2.367249 29 H 6.207388 4.754421 5.195516 5.460425 3.289736 30 C 4.396482 3.362658 3.057516 4.448607 2.841148 31 H 6.189449 4.696694 4.122164 5.579324 4.045670 32 C 3.225708 2.256632 2.389992 3.354800 1.801699 33 H 4.693338 4.114506 4.536604 5.071188 3.215572 34 H 4.669506 4.057187 3.610984 5.159347 3.800408 11 12 13 14 15 11 H 0.000000 12 H 1.805217 0.000000 13 C 2.075560 2.152768 0.000000 14 H 2.463049 2.970282 1.121016 0.000000 15 H 3.038611 2.448664 1.135630 1.773381 0.000000 16 C 2.614449 3.161332 1.486045 1.987777 2.243123 17 H 2.613341 3.006439 2.112055 2.910385 2.795263 18 H 2.609646 3.728985 2.128655 2.141445 3.096564 19 C 4.051448 4.372473 2.532864 2.826046 2.780263 20 H 4.684258 5.255513 3.488357 3.675000 3.879783 21 H 4.533029 4.779239 2.731099 2.693076 2.728596 22 C 4.412865 4.176036 2.862759 3.566487 2.717257 23 H 4.689673 4.525327 3.554989 4.354230 3.598391 24 H 5.464712 5.077896 3.746389 4.340050 3.341368 25 C 3.643608 2.941489 2.045562 2.981539 1.595588 26 C 3.166035 2.116769 2.383084 3.498226 2.249872 27 C 4.076594 3.169220 2.220586 2.842109 1.146234 28 C 3.150319 1.448880 2.709714 3.689513 2.420273 29 H 3.482755 2.691892 3.149091 4.257538 3.242039 30 C 3.922395 2.589105 2.591787 3.187309 1.656869 31 H 4.933740 4.185365 2.929521 3.244245 1.904656 32 C 2.865812 1.398584 2.348831 2.974136 2.041446 33 H 3.872557 2.133504 3.762831 4.732010 3.483479 34 H 4.906677 3.494111 3.621922 4.079946 2.637970 16 17 18 19 20 16 C 0.000000 17 H 1.123040 0.000000 18 H 1.122216 1.802001 0.000000 19 C 1.446529 2.087859 2.062077 0.000000 20 H 2.152306 2.562263 2.322095 1.122215 0.000000 21 H 2.150706 3.043975 2.627991 1.121654 1.847229 22 C 2.148348 2.196452 3.137732 1.473051 2.198427 23 H 2.601287 2.173156 3.463558 2.130326 2.404724 24 H 3.176299 3.318440 4.114021 2.176544 2.739768 25 C 2.176933 2.221395 3.293890 2.331616 3.337502 26 C 2.680708 2.223936 3.680982 3.351823 4.219523 27 C 2.970950 3.373665 3.965456 3.060617 4.170599 28 C 3.616137 3.364302 4.485033 4.476229 5.442942 29 H 3.048216 2.212869 3.940045 3.707937 4.355360 30 C 3.799140 4.080546 4.681488 4.299721 5.411649 31 H 3.516929 4.098619 4.428567 3.218378 4.275194 32 C 3.695926 3.837308 4.383622 4.638176 5.673988 33 H 4.598629 4.191190 5.443653 5.456839 6.379535 34 H 4.837726 5.141442 5.711900 5.215506 6.335121 21 22 23 24 25 21 H 0.000000 22 C 2.120860 0.000000 23 H 3.039798 1.122599 0.000000 24 H 2.409920 1.122984 1.768688 0.000000 25 C 2.715605 1.482574 2.200572 2.164548 0.000000 26 C 3.945014 2.533936 2.729760 3.330708 1.395658 27 C 2.920991 2.535648 3.476705 2.813727 1.394156 28 C 4.850965 3.824605 4.176957 4.516640 2.420582 29 H 4.515441 2.830382 2.576373 3.665780 2.181764 30 C 4.207385 3.825348 4.614032 4.214967 2.419057 31 H 2.736174 2.836159 3.897881 2.754713 2.181284 32 C 4.747592 4.366964 4.975822 5.045719 2.945781 33 H 5.884600 4.673940 4.873360 5.307137 3.333620 34 H 4.993334 4.675267 5.490289 4.877431 3.332182 26 27 28 29 30 26 C 0.000000 27 C 2.326295 0.000000 28 C 1.465483 2.577371 0.000000 29 H 1.073822 3.335212 2.215543 0.000000 30 C 2.574617 1.466812 1.928456 3.628988 0.000000 31 H 3.334990 1.073776 3.630536 4.285737 2.216318 32 C 2.535414 2.536447 1.455342 3.438668 1.453930 33 H 2.204345 3.511153 1.076947 2.595596 2.709797 34 H 3.509153 2.204830 2.710533 4.525361 1.077109 31 32 33 34 31 H 0.000000 32 C 3.441112 0.000000 33 H 4.524473 2.199508 0.000000 34 H 2.592689 2.198051 3.207233 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5873618 0.6222730 0.5345589 Leave Link 202 at Fri May 8 13:21:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 13:21:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 467.773209079 ECS= 6.274571971 EG= 0.736487316 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.784268366 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.7922976091 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:21:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:21:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:21:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:21:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.642748368677871 DIIS: error= 8.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.642748368677871 IErMin= 1 ErrMin= 8.20D-04 ErrMax= 8.20D-04 EMaxC= 1.00D-01 BMatC= 5.58D-05 BMatP= 5.58D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.74D-04 MaxDP=1.64D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.642567480190905 Delta-E= -0.000180888487 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.642567480190905 IErMin= 2 ErrMin= 3.15D-04 ErrMax= 3.15D-04 EMaxC= 1.00D-01 BMatC= 7.36D-06 BMatP= 5.58D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: -0.469D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.468D+00 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.12D-03 DE=-1.81D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.642529642688828 Delta-E= -0.000037837502 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.642529642688828 IErMin= 3 ErrMin= 4.86D-05 ErrMax= 4.86D-05 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 7.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D+00-0.720D+00 0.153D+01 Coeff: 0.191D+00-0.720D+00 0.153D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=5.29D-04 DE=-3.78D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.642526303292129 Delta-E= -0.000003339397 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.642526303292129 IErMin= 4 ErrMin= 2.67D-05 ErrMax= 2.67D-05 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 3.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-01 0.340D+00-0.899D+00 0.165D+01 Coeff: -0.863D-01 0.340D+00-0.899D+00 0.165D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=3.63D-04 DE=-3.34D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.642525593017126 Delta-E= -0.000000710275 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.642525593017126 IErMin= 5 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 5.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02 0.373D-02 0.769D-01-0.779D+00 0.170D+01 Coeff: -0.282D-02 0.373D-02 0.769D-01-0.779D+00 0.170D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.12D-04 DE=-7.10D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.642525291682318 Delta-E= -0.000000301335 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.642525291682318 IErMin= 6 ErrMin= 8.50D-06 ErrMax= 8.50D-06 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01-0.731D-01 0.155D+00 0.450D-01-0.933D+00 0.179D+01 Coeff: 0.192D-01-0.731D-01 0.155D+00 0.450D-01-0.933D+00 0.179D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.93D-04 DE=-3.01D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.642525164329754 Delta-E= -0.000000127353 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.642525164329754 IErMin= 7 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 5.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-02 0.345D-01-0.789D-01 0.964D-01 0.117D+00-0.847D+00 Coeff-Com: 0.169D+01 Coeff: -0.917D-02 0.345D-01-0.789D-01 0.964D-01 0.117D+00-0.847D+00 Coeff: 0.169D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.82D-06 MaxDP=1.16D-04 DE=-1.27D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.642525102911009 Delta-E= -0.000000061419 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.642525102911009 IErMin= 8 ErrMin= 4.19D-06 ErrMax= 4.19D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.105D-01-0.258D-01 0.379D-01 0.986D-02-0.899D-01 Coeff-Com: -0.509D+00 0.157D+01 Coeff: -0.274D-02 0.105D-01-0.258D-01 0.379D-01 0.986D-02-0.899D-01 Coeff: -0.509D+00 0.157D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=9.36D-05 DE=-6.14D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.642525062667914 Delta-E= -0.000000040243 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.642525062667914 IErMin= 9 ErrMin= 3.73D-06 ErrMax= 3.73D-06 EMaxC= 1.00D-01 BMatC= 8.92D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.905D-02-0.209D-01 0.308D-01-0.866D-02 0.162D-01 Coeff-Com: -0.209D+00-0.276D+00 0.146D+01 Coeff: -0.238D-02 0.905D-02-0.209D-01 0.308D-01-0.866D-02 0.162D-01 Coeff: -0.209D+00-0.276D+00 0.146D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=8.38D-05 DE=-4.02D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.642525034667983 Delta-E= -0.000000028000 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.642525034667983 IErMin=10 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 6.15D-10 BMatP= 8.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-03 0.279D-02-0.625D-02 0.807D-02-0.199D-02 0.228D-01 Coeff-Com: 0.164D-01-0.442D+00-0.968D-01 0.150D+01 Coeff: -0.788D-03 0.279D-02-0.625D-02 0.807D-02-0.199D-02 0.228D-01 Coeff: 0.164D-01-0.442D+00-0.968D-01 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=9.15D-05 DE=-2.80D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.642525011509292 Delta-E= -0.000000023159 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.642525011509292 IErMin=11 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 6.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.563D-02-0.123D-01 0.170D-01-0.675D-02-0.837D-02 Coeff-Com: 0.451D-01-0.441D-01-0.489D+00 0.264D+00 0.123D+01 Coeff: -0.157D-02 0.563D-02-0.123D-01 0.170D-01-0.675D-02-0.837D-02 Coeff: 0.451D-01-0.441D-01-0.489D+00 0.264D+00 0.123D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=7.29D-05 DE=-2.32D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.642524997697819 Delta-E= -0.000000013811 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.642524997697819 IErMin=12 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 4.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.407D-02-0.973D-02 0.142D-01-0.263D-02-0.302D-01 Coeff-Com: 0.851D-01-0.163D-01-0.497D-01-0.576D+00 0.135D+00 0.145D+01 Coeff: -0.106D-02 0.407D-02-0.973D-02 0.142D-01-0.263D-02-0.302D-01 Coeff: 0.851D-01-0.163D-01-0.497D-01-0.576D+00 0.135D+00 0.145D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.65D-06 MaxDP=8.56D-05 DE=-1.38D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.642524987542743 Delta-E= -0.000000010155 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.642524987542743 IErMin=13 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-03 0.224D-02-0.635D-02 0.137D-01-0.140D-01-0.722D-02 Coeff-Com: 0.392D-01 0.145D-01-0.377D-01-0.554D-01-0.421D+00 0.519D+00 Coeff-Com: 0.954D+00 Coeff: -0.543D-03 0.224D-02-0.635D-02 0.137D-01-0.140D-01-0.722D-02 Coeff: 0.392D-01 0.145D-01-0.377D-01-0.554D-01-0.421D+00 0.519D+00 Coeff: 0.954D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=3.40D-05 DE=-1.02D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.642524984757529 Delta-E= -0.000000002785 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.642524984757529 IErMin=14 ErrMin= 4.79D-07 ErrMax= 4.79D-07 EMaxC= 1.00D-01 BMatC= 4.30D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.446D-03-0.114D-02 0.445D-02-0.889D-02 0.719D-02 Coeff-Com: -0.454D-02 0.400D-02 0.439D-01-0.252D-01-0.101D-01-0.458D+00 Coeff-Com: 0.195D-01 0.143D+01 Coeff: -0.133D-03 0.446D-03-0.114D-02 0.445D-02-0.889D-02 0.719D-02 Coeff: -0.454D-02 0.400D-02 0.439D-01-0.252D-01-0.101D-01-0.458D+00 Coeff: 0.195D-01 0.143D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=4.74D-05 DE=-2.79D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.642524983198200 Delta-E= -0.000000001559 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.642524983198200 IErMin=15 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 4.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-03 0.125D-02-0.277D-02 0.592D-02-0.754D-02 0.158D-03 Coeff-Com: 0.536D-02-0.488D-04 0.291D-01-0.915D-02-0.126D-01-0.190D+00 Coeff-Com: -0.202D+00 0.763D+00 0.620D+00 Coeff: -0.349D-03 0.125D-02-0.277D-02 0.592D-02-0.754D-02 0.158D-03 Coeff: 0.536D-02-0.488D-04 0.291D-01-0.915D-02-0.126D-01-0.190D+00 Coeff: -0.202D+00 0.763D+00 0.620D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=5.49D-06 DE=-1.56D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.642524983043700 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.642524983043700 IErMin=16 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 3.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-05 0.531D-05-0.452D-04-0.706D-03 0.302D-02-0.507D-02 Coeff-Com: 0.575D-02-0.177D-02-0.641D-02 0.917D-02 0.472D-02 0.612D-01 Coeff-Com: 0.307D-01-0.365D+00-0.968D-01 0.136D+01 Coeff: 0.553D-05 0.531D-05-0.452D-04-0.706D-03 0.302D-02-0.507D-02 Coeff: 0.575D-02-0.177D-02-0.641D-02 0.917D-02 0.472D-02 0.612D-01 Coeff: 0.307D-01-0.365D+00-0.968D-01 0.136D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=4.36D-06 DE=-1.55D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.642524983005956 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.642524983005956 IErMin=17 ErrMin= 7.51D-08 ErrMax= 7.51D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 2.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-05-0.157D-04 0.369D-04 0.270D-03-0.132D-02 0.188D-02 Coeff-Com: -0.163D-02 0.147D-02 0.695D-04 0.168D-02-0.550D-02-0.755D-02 Coeff-Com: -0.474D-02 0.484D-01 0.225D-02-0.326D+00 0.129D+01 Coeff: 0.352D-05-0.157D-04 0.369D-04 0.270D-03-0.132D-02 0.188D-02 Coeff: -0.163D-02 0.147D-02 0.695D-04 0.168D-02-0.550D-02-0.755D-02 Coeff: -0.474D-02 0.484D-01 0.225D-02-0.326D+00 0.129D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=9.46D-07 DE=-3.77D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.642524983002772 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.95D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.642524983002772 IErMin=18 ErrMin= 3.95D-08 ErrMax= 3.95D-08 EMaxC= 1.00D-01 BMatC= 8.92D-14 BMatP= 4.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-05 0.899D-05-0.898D-05-0.202D-03 0.771D-03-0.132D-02 Coeff-Com: 0.125D-02-0.948D-03 0.158D-02-0.545D-03 0.551D-03-0.312D-02 Coeff-Com: -0.319D-02 0.173D-01 0.140D-01-0.766D-01-0.388D+00 0.144D+01 Coeff: -0.295D-05 0.899D-05-0.898D-05-0.202D-03 0.771D-03-0.132D-02 Coeff: 0.125D-02-0.948D-03 0.158D-02-0.545D-03 0.551D-03-0.312D-02 Coeff: -0.319D-02 0.173D-01 0.140D-01-0.766D-01-0.388D+00 0.144D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=4.97D-07 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.642524983003000 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.01D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= 0.642524983002772 IErMin=19 ErrMin= 2.01D-08 ErrMax= 2.01D-08 EMaxC= 1.00D-01 BMatC= 2.72D-14 BMatP= 8.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.50D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.55D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.55D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.55D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.221D-04-0.373D-04-0.205D-03 0.323D-03-0.354D-03-0.629D-03 Coeff-Com: -0.394D-04 0.183D-02 0.799D-03-0.610D-02-0.438D-02 0.376D-01 Coeff-Com: 0.184D+00-0.102D+01 0.181D+01 Coeff: 0.221D-04-0.373D-04-0.205D-03 0.323D-03-0.354D-03-0.629D-03 Coeff: -0.394D-04 0.183D-02 0.799D-03-0.610D-02-0.438D-02 0.376D-01 Coeff: 0.184D+00-0.102D+01 0.181D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=3.38D-07 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.642524983001522 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 20 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.642524983001522 IErMin=16 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 2.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.17D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.741D-04 0.303D-03-0.183D-03-0.819D-04 0.419D-03-0.433D-03 Coeff-Com: -0.145D-02 0.328D-03 0.496D-02 0.108D-02-0.188D-01-0.118D-01 Coeff-Com: 0.238D+00-0.110D+01 0.189D+01 Coeff: -0.741D-04 0.303D-03-0.183D-03-0.819D-04 0.419D-03-0.433D-03 Coeff: -0.145D-02 0.328D-03 0.496D-02 0.108D-02-0.188D-01-0.118D-01 Coeff: 0.238D+00-0.110D+01 0.189D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=2.58D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.642524982999930 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.72D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.642524982999930 IErMin=16 ErrMin= 5.72D-09 ErrMax= 5.72D-09 EMaxC= 1.00D-01 BMatC= 4.00D-15 BMatP= 1.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.82D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.275D-04 0.135D-03-0.182D-03-0.185D-03 0.198D-03 0.459D-03 Coeff-Com: 0.183D-03-0.220D-02 0.310D-03 0.416D-02 0.269D-02 0.249D-02 Coeff-Com: 0.967D-01-0.842D+00 0.174D+01 Coeff: -0.275D-04 0.135D-03-0.182D-03-0.185D-03 0.198D-03 0.459D-03 Coeff: 0.183D-03-0.220D-02 0.310D-03 0.416D-02 0.269D-02 0.249D-02 Coeff: 0.967D-01-0.842D+00 0.174D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.68D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.642524982999589 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.79D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.642524982999589 IErMin=16 ErrMin= 2.79D-09 ErrMax= 2.79D-09 EMaxC= 1.00D-01 BMatC= 1.17D-15 BMatP= 4.00D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.24D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.511D-04-0.874D-05-0.543D-04-0.758D-04-0.229D-04 0.509D-04 Coeff-Com: 0.449D-03 0.170D-03-0.134D-02 0.508D-02-0.130D-01 0.354D-01 Coeff-Com: -0.672D-01-0.373D+00 0.141D+01 Coeff: 0.511D-04-0.874D-05-0.543D-04-0.758D-04-0.229D-04 0.509D-04 Coeff: 0.449D-03 0.170D-03-0.134D-02 0.508D-02-0.130D-01 0.354D-01 Coeff: -0.672D-01-0.373D+00 0.141D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.91D-09 MaxDP=7.35D-08 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 23 Pass 2 IDiag 1: RMSDP=5.91D-09 MaxDP=7.35D-08 DE=-3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.642524983000 A.U. after 23 cycles Convg = 0.5914D-08 -V/T = 1.0051 KE=-1.253861935154D+02 PE=-9.233179016664D+02 EE= 4.985543225557D+02 Leave Link 502 at Fri May 8 13:21:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:21:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 13:21:46 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8312514235 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:21:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.734D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 13:21:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:21:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.907113040859 Leave Link 401 at Fri May 8 13:21:47 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:21:49 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000011 CU -0.000019 UV -0.000015 TOTAL -230.569760 ITN= 1 MaxIt= 64 E= -230.5697146087 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5697105160 DE= 4.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5696938091 DE= 1.67D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5696808634 DE= 1.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5696738359 DE= 7.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5696697746 DE= 4.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5696675194 DE= 2.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5696662750 DE= 1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5696656075 DE= 6.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5696652608 DE= 3.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5696650899 DE= 1.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5696650128 DE= 7.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5696649841 DE= 2.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5696649790 DE= 5.11D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703941856 ( 4) 0.8670501 ( 6) 0.2412840 ( 20) 0.1964566 ( 47)-0.1462738 ( 1)-0.1360951 ( 24)-0.1053506 ( 5) 0.1021518 ( 37) 0.0970765 ( 22)-0.0961853 ( 58) 0.0798556 ( 21) 0.0769920 ( 137)-0.0756967 ( 7)-0.0736337 ( 113)-0.0722097 ( 71) 0.0666104 ( 70) 0.0645077 ( 106) 0.0553666 ( 76) 0.0519819 ( 19)-0.0469576 ( 45) 0.0430382 ( 26)-0.0397241 ( 3) 0.0394324 ( 2) 0.0361595 ( 99)-0.0353802 ( 107) 0.0315493 ( 32) 0.0312407 ( 28)-0.0311991 ( 39)-0.0298372 ( 66)-0.0284407 ( 13)-0.0261216 ( 154) 0.0257434 ( 166)-0.0248897 ( 56)-0.0244764 ( 9) 0.0239863 ( 125)-0.0239747 ( 63)-0.0228612 ( 72)-0.0228279 ( 31) 0.0222832 ( 68)-0.0220547 ( 149)-0.0216929 ( 108) 0.0204324 ( 52) 0.0198952 ( 103)-0.0193778 ( 173)-0.0179871 ( 124) 0.0171127 ( 132) 0.0170669 ( 64)-0.0169666 ( 150)-0.0167423 ( 86)-0.0164718 ( 49)-0.0161011 ( ( 2) EIGENVALUE -230.5696649844 ( 1) 0.8466586 ( 3)-0.2469244 ( 2)-0.2252759 ( 13) 0.1639000 ( 9)-0.1502918 ( 4) 0.1391799 ( 31)-0.1388793 ( 64) 0.1071084 ( 36)-0.0854438 ( 17)-0.0741061 ( 30)-0.0702808 ( 69)-0.0671633 ( 101)-0.0648127 ( 43) 0.0632356 ( 41) 0.0545527 ( 73)-0.0515415 ( 23) 0.0495639 ( 67) 0.0416633 ( 57)-0.0399600 ( 6) 0.0389318 ( 78)-0.0376814 ( 105)-0.0371628 ( 33) 0.0358738 ( 42) 0.0357267 ( 48) 0.0337757 ( 62)-0.0330789 ( 20) 0.0314001 ( 38) 0.0308829 ( 84) 0.0297539 ( 60)-0.0295100 ( 50) 0.0273675 ( 85)-0.0246161 ( 34) 0.0243011 ( 14)-0.0239078 ( 46)-0.0238759 ( 47)-0.0237125 ( 90) 0.0236738 ( 135) 0.0229914 ( 88)-0.0229374 ( 160)-0.0223916 ( 142) 0.0220254 ( 53) 0.0215396 ( 93) 0.0214408 ( 15)-0.0211260 ( 40)-0.0211104 ( 171) 0.0208328 ( 110) 0.0206302 ( 29)-0.0203709 ( 126)-0.0199186 ( 51)-0.0192729 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193776D+01 2 0.203994D-02 0.181812D+01 3 0.272401D-02 -0.744137D-01 0.174297D+01 4 0.649742D-01 -0.320411D+00 -0.398863D+00 0.279450D+00 5 0.145092D-01 0.340285D+00 0.988311D-01 -0.464010D-01 0.149108D+00 6 -0.617469D-03 -0.315531D-01 0.662168D-01 0.315579D-01 -0.580122D-03 6 6 0.725998D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191942D+01 2 -0.203974D-02 0.996950D+00 3 -0.272351D-02 0.744137D-01 0.183183D+01 4 -0.649735D-01 0.320412D+00 0.398865D+00 0.102134D+01 5 -0.145092D-01 -0.340285D+00 -0.988307D-01 0.464008D-01 0.137368D+00 6 0.617041D-03 0.315532D-01 -0.662165D-01 -0.315579D-01 0.579918D-03 6 6 0.930965D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192859D+01 2 0.987946D-07 0.140753D+01 3 0.250085D-06 -0.128670D-07 0.178740D+01 4 0.318028D-06 0.463289D-06 0.107305D-05 0.650393D+00 5 0.315234D-07 -0.638954D-08 0.235657D-06 -0.706434D-07 0.143238D+00 6 -0.214019D-06 0.580325D-07 0.137405D-06 0.569354D-08 -0.102193D-06 6 6 0.828481D-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 Fri May 8 13:24:13 2009, MaxMem= 157286400 cpu: 144.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:24:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:24:14 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0007292 Derivative Coupling 0.0005904685 0.0006866638 0.0029511774 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003365135 0.0002207965 0.0009055366 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0121717781 0.0147334397 0.0455909159 -0.0569018569 -0.0106183145 -0.0074560452 0.0326136741 -0.0052663022 -0.0370033927 0.0463150134 -0.0141214455 -0.0574659918 0.0016603251 -0.0092048288 0.0035419303 -0.0524929435 0.0147850357 -0.0049748943 -0.0015663931 0.0065230472 -0.0001057381 0.0175075045 -0.0044348610 0.0518368994 -0.0024207257 0.0060819220 -0.0023640954 0.0021866418 0.0006148471 0.0045436979 Unscaled Gradient Difference 0.0022747202 0.0005472336 0.0012981453 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001144011 0.0001503835 0.0007155374 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0196787307 -0.0046474824 0.0305252615 -0.0059994548 0.0014028361 -0.0192516130 0.0542850173 0.0059242497 -0.0347062568 0.0218025267 -0.0382181932 0.0744580957 0.0028923431 0.0047280093 -0.0023907219 -0.0965186710 -0.0671758712 -0.0652655750 0.0014478160 0.0156699897 -0.0026243358 -0.0080607813 0.1156306184 0.0077217036 0.0085882627 -0.0098847106 0.0219617366 -0.0002761083 -0.0241270630 -0.0124419777 Gradient of iOther State -0.0007094315 -0.0005168142 -0.0001297590 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007637248 0.0005244573 -0.0004985413 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0044409468 -0.0039302521 -0.0138661949 0.0150353262 0.0026203484 0.0034840313 -0.0129487058 0.0014847858 0.0127235598 -0.0139213776 0.0064898252 0.0079534951 -0.0006319963 0.0018589116 -0.0006490277 0.0220061372 0.0020214453 0.0071553284 0.0002633617 -0.0036915952 0.0003289333 -0.0031310938 -0.0083751596 -0.0151353817 -0.0001611459 -0.0006257407 -0.0013609490 -0.0005964026 0.0021397881 -0.0000054943 Gradient of iVec State. 0.0015652887 0.0000304194 0.0011683863 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008781259 0.0006748408 0.0002169962 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0152377839 -0.0085777345 0.0166590665 0.0090358714 0.0040231846 -0.0157675817 0.0413363115 0.0074090355 -0.0219826970 0.0078811490 -0.0317283680 0.0824115908 0.0022603468 0.0065869209 -0.0030397496 -0.0745125338 -0.0651544259 -0.0581102466 0.0017111777 0.0119783944 -0.0022954024 -0.0111918750 0.1072554588 -0.0074136781 0.0084271168 -0.0105104513 0.0206007876 -0.0008725110 -0.0219872748 -0.0124474720 The angle between DerCp and UGrDif has cos= 0.206 and it is: 1.363 rad or : 78.11 degrees. The length**2 of DerCp is:0.0202 and GrDif is:0.0467 But the length of DerCp is:0.1421 and GrDif is:0.2161 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1421) and UGrDif(L=0.2161) is 78.11 degs Angle of Force (L=0.1933) and UGrDif(L=0.2161) is 10.73 degs Angle of Force (L=0.1933) and DerCp (L=0.1421) is 88.82 degs Projected Gradient of iVec State. -0.0003609963 -0.0002924444 0.0007437243 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006867423 0.0005943987 -0.0002031820 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003962592 -0.0005286183 0.0005301938 -0.0001661764 0.0000010348 -0.0000993931 0.0001465290 0.0006363384 0.0001829608 -0.0000899269 -0.0004484185 -0.0004590452 0.0000457644 -0.0001090370 0.0000589693 0.0001406740 0.0000471425 0.0002463121 -0.0000160850 -0.0006576418 0.0000754574 0.0006922425 0.0004464285 -0.0010925321 -0.0000456393 0.0000918425 -0.0000781834 -0.0000559029 0.0002189745 0.0000947181 Projected Ivec Gradient: RMS= 0.00024 MAX= 0.00109 Leave Link 1003 at Fri May 8 13:25:07 2009, MaxMem= 157286400 cpu: 52.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.107255459 RMS 0.019136899 Leave Link 716 at Fri May 8 13:25:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:25:08 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.461933531 ECS= 2.211613347 EG= 0.230469542 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.904016420 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 120.1884382551 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:25:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:25:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:25:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:25:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.214736314850967 DIIS: error= 4.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.214736314850967 IErMin= 1 ErrMin= 4.68D-04 ErrMax= 4.68D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.56D-04 MaxDP=1.54D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.214679571469915 Delta-E= -0.000056743381 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.214679571469915 IErMin= 2 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.526D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.525D+00 0.153D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=1.20D-03 DE=-5.67D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.214665391765351 Delta-E= -0.000014179705 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.214665391765351 IErMin= 3 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 2.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D+00-0.896D+00 0.163D+01 Coeff: 0.262D+00-0.896D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.68D-05 MaxDP=4.04D-04 DE=-1.42D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.214664190127422 Delta-E= -0.000001201638 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.214664190127422 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D+00 0.613D+00-0.123D+01 0.179D+01 Coeff: -0.176D+00 0.613D+00-0.123D+01 0.179D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=1.64D-04 DE=-1.20D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.214663996085932 Delta-E= -0.000000194041 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.214663996085932 IErMin= 5 ErrMin= 9.98D-06 ErrMax= 9.98D-06 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D+00-0.647D+00 0.132D+01-0.223D+01 0.237D+01 Coeff: 0.186D+00-0.647D+00 0.132D+01-0.223D+01 0.237D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.91D-05 MaxDP=1.69D-04 DE=-1.94D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.214663867556723 Delta-E= -0.000000128529 Rises=F Damp=F DIIS: error= 7.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.214663867556723 IErMin= 6 ErrMin= 7.61D-06 ErrMax= 7.61D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D+00 0.456D+00-0.943D+00 0.178D+01-0.286D+01 0.271D+01 Coeff: -0.130D+00 0.456D+00-0.943D+00 0.178D+01-0.286D+01 0.271D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=2.13D-04 DE=-1.29D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.214663768805110 Delta-E= -0.000000098752 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.214663768805110 IErMin= 7 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 7.84D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-01-0.160D+00 0.321D+00-0.592D+00 0.105D+01-0.171D+01 Coeff-Com: 0.204D+01 Coeff: 0.463D-01-0.160D+00 0.321D+00-0.592D+00 0.105D+01-0.171D+01 Coeff: 0.204D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=1.62D-04 DE=-9.88D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.214663731741737 Delta-E= -0.000000037063 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.214663731741737 IErMin= 8 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 7.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-02 0.288D-01-0.601D-01 0.102D+00-0.268D-01 0.775D-01 Coeff-Com: -0.832D+00 0.172D+01 Coeff: -0.802D-02 0.288D-01-0.601D-01 0.102D+00-0.268D-01 0.775D-01 Coeff: -0.832D+00 0.172D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=8.59D-05 DE=-3.71D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.214663723932858 Delta-E= -0.000000007809 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.214663723932858 IErMin= 9 ErrMin= 6.15D-07 ErrMax= 6.15D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-02-0.254D-01 0.532D-01-0.102D+00 0.138D+00-0.149D+00 Coeff-Com: 0.246D+00-0.666D+00 0.150D+01 Coeff: 0.720D-02-0.254D-01 0.532D-01-0.102D+00 0.138D+00-0.149D+00 Coeff: 0.246D+00-0.666D+00 0.150D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=2.65D-05 DE=-7.81D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.214663723225584 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.214663723225584 IErMin=10 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.517D-02-0.109D-01 0.211D-01-0.361D-01 0.455D-01 Coeff-Com: -0.542D-01 0.115D+00-0.447D+00 0.136D+01 Coeff: -0.145D-02 0.517D-02-0.109D-01 0.211D-01-0.361D-01 0.455D-01 Coeff: -0.542D-01 0.115D+00-0.447D+00 0.136D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=4.87D-06 DE=-7.07D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.214663723192430 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.11D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.214663723192430 IErMin=11 ErrMin= 5.11D-08 ErrMax= 5.11D-08 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 2.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-03-0.258D-02 0.543D-02-0.999D-02 0.153D-01-0.146D-01 Coeff-Com: 0.120D-01-0.283D-01 0.117D+00-0.508D+00 0.141D+01 Coeff: 0.723D-03-0.258D-02 0.543D-02-0.999D-02 0.153D-01-0.146D-01 Coeff: 0.120D-01-0.283D-01 0.117D+00-0.508D+00 0.141D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=6.26D-07 DE=-3.32D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.214663723190697 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.214663723190697 IErMin=12 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 1.59D-14 BMatP= 2.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.705D-03-0.150D-02 0.279D-02-0.468D-02 0.494D-02 Coeff-Com: -0.358D-02 0.675D-02-0.357D-01 0.169D+00-0.638D+00 0.150D+01 Coeff: -0.196D-03 0.705D-03-0.150D-02 0.279D-02-0.468D-02 0.494D-02 Coeff: -0.358D-02 0.675D-02-0.357D-01 0.169D+00-0.638D+00 0.150D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=1.66D-07 DE=-1.73D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.214663723190625 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.27D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.214663723190625 IErMin=13 ErrMin= 3.27D-09 ErrMax= 3.27D-09 EMaxC= 1.00D-01 BMatC= 1.16D-15 BMatP= 1.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-04-0.266D-03 0.564D-03-0.103D-02 0.181D-02-0.194D-02 Coeff-Com: 0.121D-02-0.196D-02 0.120D-01-0.620D-01 0.253D+00-0.810D+00 Coeff-Com: 0.161D+01 Coeff: 0.741D-04-0.266D-03 0.564D-03-0.103D-02 0.181D-02-0.194D-02 Coeff: 0.121D-02-0.196D-02 0.120D-01-0.620D-01 0.253D+00-0.810D+00 Coeff: 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.32D-09 MaxDP=5.25D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=8.32D-09 MaxDP=5.25D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.214663723191 A.U. after 14 cycles Convg = 0.8318D-08 -V/T = 1.0043 KE=-4.945018140240D+01 PE=-1.700428737868D+02 EE= 9.951928065730D+01 Leave Link 502 at Fri May 8 13:25:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:25:11 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: 0.214663723191 ONIOM: gridpoint 2 method: high system: model energy: -230.569664984358 ONIOM: gridpoint 3 method: low system: real energy: 0.642524983000 ONIOM: extrapolated energy = -230.141803724549 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=0.1425) and UGrDif(L=0.2162) is 78.01 degs Angle of Force (L=0.1932) and UGrDif(L=0.2162) is 10.73 degs Angle of Force (L=0.1932) and DerCp (L=0.1425) is 88.73 degs Conical Intersection: SCoef= 0.00674681 EDif= -0.00072920 (' Scaled Projected Gradient of iVec State. ') -0.0002498305 -0.0002090830 0.0005442046 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004978022 0.0004309860 -0.0001436657 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003409897 -0.0004027504 0.0006739821 -0.0001868714 0.0000150235 -0.0002327829 0.0005182245 0.0006802778 -0.0000484992 0.0000466536 -0.0007134833 0.0000898643 0.0000655982 -0.0000720570 0.0000406958 -0.0005223012 -0.0004339080 -0.0002136621 -0.0000052399 -0.0005492419 0.0000569257 0.0005332078 0.0011866778 -0.0008501340 0.0000160646 0.0000195635 0.0000781414 -0.0000586932 0.0000479950 0.0000049299 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:25:11 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 0.000249830 0.000209083 -0.000544205 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 0.000497802 -0.000430986 0.000143666 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.000340990 0.000402750 -0.000673982 26 6 0.000186871 -0.000015024 0.000232783 27 6 -0.000518224 -0.000680278 0.000048499 28 6 -0.000046654 0.000713483 -0.000089864 29 1 -0.000065598 0.000072057 -0.000040696 30 6 0.000522301 0.000433908 0.000213662 31 1 0.000005240 0.000549242 -0.000056926 32 6 -0.000533208 -0.001186678 0.000850134 33 1 -0.000016065 -0.000019563 -0.000078141 34 1 0.000058693 -0.000047995 -0.000004930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186678 RMS 0.000246189 Leave Link 716 at Fri May 8 13:25:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000389930 RMS 0.000081842 Search for a local minimum. Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 Eigenvalues --- 0.00336 0.00474 0.00679 0.00830 0.00972 Eigenvalues --- 0.01089 0.01145 0.01369 0.01504 0.01611 Eigenvalues --- 0.01923 0.01995 0.02087 0.02339 0.02603 Eigenvalues --- 0.03327 0.03476 0.03819 0.03835 0.03907 Eigenvalues --- 0.04069 0.04245 0.04263 0.04886 0.05032 Eigenvalues --- 0.05127 0.05389 0.05726 0.05941 0.06121 Eigenvalues --- 0.06224 0.06435 0.06666 0.06850 0.06949 Eigenvalues --- 0.07141 0.07735 0.07951 0.08086 0.08295 Eigenvalues --- 0.08390 0.08733 0.09608 0.09891 0.10327 Eigenvalues --- 0.11305 0.11656 0.12096 0.12222 0.13534 Eigenvalues --- 0.15267 0.15287 0.15857 0.15880 0.16031 Eigenvalues --- 0.16456 0.17156 0.18259 0.19798 0.21181 Eigenvalues --- 0.22426 0.23303 0.24830 0.25895 0.26465 Eigenvalues --- 0.27696 0.28200 0.29706 0.30209 0.30688 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31440 0.31461 0.31626 Eigenvalues --- 0.32296 0.33002 0.33957 0.35585 0.36455 Eigenvalues --- 0.36645 0.36726 0.36831 0.40007 0.45827 Eigenvalues --- 0.487051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 59.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00305956 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.90477 -0.00004 0.00000 0.00011 0.00011 2.90488 R4 2.80989 -0.00030 0.00000 0.00152 0.00152 2.81141 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.76602 -0.00006 0.00000 0.00002 0.00002 2.76603 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.85043 -0.00002 0.00000 -0.00017 -0.00017 2.85026 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.13191 0.00004 0.00000 -0.00059 -0.00059 2.13132 R13 2.78563 -0.00001 0.00000 0.00012 0.00011 2.78574 R14 3.40472 0.00015 0.00000 0.00271 0.00271 3.40743 R15 2.64294 0.00004 0.00000 0.00046 0.00046 2.64340 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.14603 -0.00011 0.00000 -0.00143 -0.00143 2.14460 R18 2.80822 0.00013 0.00000 0.00103 0.00103 2.80924 R19 2.16607 -0.00012 0.00000 -0.00139 -0.00139 2.16468 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.73354 0.00009 0.00000 0.00114 0.00114 2.73468 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.78366 0.00001 0.00000 0.00022 0.00022 2.78388 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.80166 0.00028 0.00000 0.00119 0.00119 2.80285 R29 2.63741 -0.00022 0.00000 -0.00154 -0.00154 2.63587 R30 2.63457 0.00025 0.00000 0.00031 0.00031 2.63489 R31 2.76936 0.00005 0.00000 0.00176 0.00176 2.77112 R32 2.02923 0.00000 0.00000 0.00003 0.00003 2.02926 R33 2.77187 -0.00030 0.00000 -0.00018 -0.00018 2.77170 R34 2.02914 0.00002 0.00000 0.00009 0.00009 2.02924 R35 2.75020 -0.00039 0.00000 -0.00109 -0.00109 2.74911 R36 2.03513 0.00004 0.00000 0.00002 0.00002 2.03515 R37 2.74753 0.00007 0.00000 0.00005 0.00005 2.74758 R38 2.03544 -0.00001 0.00000 -0.00010 -0.00010 2.03534 A1 1.76290 0.00002 0.00000 -0.00015 -0.00015 1.76274 A2 1.90713 -0.00002 0.00000 -0.00026 -0.00025 1.90687 A3 2.08017 -0.00003 0.00000 -0.00023 -0.00023 2.07994 A4 1.95056 -0.00005 0.00000 0.00001 0.00001 1.95057 A5 2.10626 -0.00001 0.00000 0.00002 0.00003 2.10629 A6 1.65560 0.00009 0.00000 0.00061 0.00061 1.65621 A7 1.81374 -0.00001 0.00000 -0.00015 -0.00015 1.81359 A8 1.96806 0.00000 0.00000 -0.00005 -0.00005 1.96801 A9 1.92419 0.00001 0.00000 0.00044 0.00044 1.92463 A10 1.88323 0.00000 0.00000 -0.00009 -0.00009 1.88313 A11 1.87376 -0.00001 0.00000 -0.00022 -0.00022 1.87353 A12 1.98933 0.00001 0.00000 0.00003 0.00003 1.98936 A13 1.88983 0.00004 0.00000 0.00044 0.00044 1.89027 A14 1.96043 0.00000 0.00000 -0.00021 -0.00020 1.96023 A15 1.82998 -0.00007 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0.00397 -2.71633 D138 -1.99020 -0.00010 0.00000 0.00455 0.00454 -1.98565 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.021822 0.001800 NO RMS Displacement 0.003060 0.001200 NO Predicted change in Energy=-1.641944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:25:14 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 -2.830074 0.490778 0.849956 2 1 0 -3.092695 0.603895 1.935957 3 1 0 -3.613963 -0.239700 0.515016 4 6 0 -2.980494 1.849932 0.147785 5 1 0 -3.323206 1.582700 -0.886568 6 1 0 -3.769530 2.495658 0.616391 7 6 0 -1.676295 2.502120 0.020506 8 1 0 -1.237530 2.616177 1.047197 9 1 0 -1.750270 3.511829 -0.463816 10 6 0 -0.824512 1.516253 -0.739410 11 1 0 -0.741110 2.013946 -1.740655 12 1 0 -1.295813 0.506928 -0.915985 13 6 0 0.561319 1.372610 -0.257792 14 1 0 0.715248 2.378955 0.211518 15 1 0 0.599107 0.658354 0.623311 16 6 0 1.732957 1.377828 -1.172768 17 1 0 1.495246 0.683770 -2.023061 18 1 0 1.837968 2.404669 -1.613152 19 6 0 3.039559 1.026321 -0.659523 20 1 0 3.879017 1.331411 -1.338932 21 1 0 3.216785 1.396956 0.384186 22 6 0 2.768074 -0.420835 -0.611979 23 1 0 2.961519 -0.873382 -1.620942 24 1 0 3.459756 -0.980609 0.073093 25 6 0 1.358930 -0.506472 -0.157143 26 6 0 0.303764 -0.875557 -0.991402 27 6 0 0.960596 -0.286407 1.160824 28 6 0 -1.031462 -0.812593 -0.388425 29 1 0 0.436472 -1.245963 -1.990557 30 6 0 -0.486222 -0.323299 1.398772 31 1 0 1.646416 -0.165170 1.978170 32 6 0 -1.405293 0.305483 0.463925 33 1 0 -1.764903 -1.556677 -0.649643 34 1 0 -0.859389 -0.744389 2.317184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122615 1.732757 0.000000 4 C 1.537196 2.182374 2.214205 0.000000 5 H 2.109736 2.996304 2.317351 1.121940 0.000000 6 H 2.226359 2.403773 2.741652 1.122111 1.814271 7 C 2.462659 3.046046 3.393622 1.463722 2.092948 8 H 2.663160 2.877639 3.753223 2.105705 3.026146 9 H 3.466803 4.002136 4.301794 2.156249 2.524754 10 C 2.756803 3.624174 3.526754 2.355146 2.503906 11 H 3.659928 4.586466 4.291882 2.933930 2.753662 12 H 2.339393 3.372204 2.824719 2.402793 2.295315 13 C 3.675089 4.330736 4.542000 3.596772 3.940690 14 H 4.067200 4.541471 5.068681 3.733957 4.260155 15 H 3.440745 3.918597 4.309082 3.802568 4.303334 16 C 5.069470 5.792242 5.835630 4.917658 5.068399 17 H 5.196140 6.060479 5.779157 5.109281 5.031618 18 H 5.614312 6.336435 6.422254 5.160059 5.276483 19 C 6.084235 6.672294 6.873988 6.129528 6.391079 20 H 7.107024 7.736857 7.877199 7.037903 7.220790 21 H 6.132096 6.545722 7.025303 6.218306 6.664893 22 C 5.857264 6.472300 6.483311 6.227331 6.418196 23 H 6.442734 7.175472 6.942683 6.771437 6.787446 24 H 6.506185 6.993964 7.126131 7.035222 7.314374 25 C 4.422274 5.042911 5.025200 4.947345 5.178716 26 C 3.883093 4.721668 4.245256 4.417283 4.382800 27 C 3.881988 4.221687 4.620156 4.595909 5.102581 28 C 2.543102 3.414362 2.795304 3.342945 3.352263 29 H 4.664237 5.594150 4.867904 5.082591 4.832733 30 C 2.541173 2.818148 3.251274 3.536848 4.111458 31 H 4.662842 4.801293 5.460583 5.368355 5.996575 32 C 1.487735 2.259038 2.275535 2.228570 2.670862 33 H 2.752355 3.621661 2.551447 3.703855 3.512853 34 H 2.749908 2.636449 3.330196 3.991977 4.663664 6 7 8 9 10 6 H 0.000000 7 C 2.176409 0.000000 8 H 2.571214 1.122326 0.000000 9 H 2.505367 1.122298 1.829824 0.000000 10 C 3.386822 1.508290 2.138312 2.217048 0.000000 11 H 3.867691 2.052942 2.895035 2.211870 1.121225 12 H 3.524556 2.236643 2.882084 3.072526 1.127848 13 C 4.558694 2.521936 2.546628 3.156287 1.474150 14 H 4.504528 2.402318 2.137282 2.796114 2.004838 15 H 4.739274 2.990033 2.717717 3.852757 2.149346 16 C 5.893047 3.782980 3.909674 4.146015 2.597616 17 H 6.161779 4.188226 4.541888 4.578486 2.778861 18 H 6.035162 3.876646 4.071963 3.927114 2.939644 19 C 7.081709 4.987956 4.871758 5.399862 3.895826 20 H 7.979915 5.837819 5.789930 6.099912 4.745185 21 H 7.075992 5.029500 4.665512 5.464744 4.196281 22 C 7.263270 5.356876 5.293502 5.991930 4.083530 23 H 7.852587 5.966380 6.076841 6.539875 4.563057 24 H 8.040036 6.205737 5.995852 6.900336 5.024881 25 C 5.992682 4.277356 4.235915 5.089982 3.032799 26 C 5.526465 4.043921 4.327087 4.873044 2.656551 27 C 5.514561 4.003673 3.642754 4.941138 3.169713 28 C 4.410351 3.401522 3.722893 4.384403 2.364221 29 H 6.203738 4.749346 5.190988 5.454298 3.284096 30 C 4.397584 3.361380 3.054273 4.446938 2.840812 31 H 6.186026 4.689060 4.113362 5.569658 4.039543 32 C 3.226411 2.257272 2.389070 3.355647 1.803132 33 H 4.694975 4.114703 4.535427 5.071933 3.214855 34 H 4.675417 4.059789 3.612376 5.161688 3.801906 11 12 13 14 15 11 H 0.000000 12 H 1.805237 0.000000 13 C 2.075215 2.152107 0.000000 14 H 2.462760 2.969867 1.121016 0.000000 15 H 3.036799 2.446034 1.134871 1.773001 0.000000 16 C 2.616898 3.161939 1.486588 1.988526 2.242579 17 H 2.617329 3.007808 2.112557 2.911253 2.794101 18 H 2.611621 3.729350 2.128845 2.142565 3.096153 19 C 4.054345 4.373899 2.534359 2.826792 2.781523 20 H 4.687517 5.257141 3.489653 3.675688 3.880879 21 H 4.534375 4.779763 2.732073 2.692921 2.730376 22 C 4.417742 4.179515 2.865599 3.568062 2.719376 23 H 4.696857 4.530685 3.558598 4.356758 3.600539 24 H 5.468484 5.080008 3.748073 4.340294 3.342492 25 C 3.642827 2.941170 2.043835 2.979250 1.594760 26 C 3.162653 2.115562 2.378818 3.494021 2.246644 27 C 4.075047 3.167633 2.219060 2.839988 1.145498 28 C 3.146769 1.445454 2.707236 3.687398 2.417860 29 H 3.475077 2.688521 3.142449 4.250515 3.238083 30 C 3.922204 2.588980 2.591844 3.186735 1.656176 31 H 4.927320 4.181454 2.922623 3.234302 1.900182 32 C 2.867082 1.398827 2.351000 2.976523 2.041455 33 H 3.871409 2.132944 3.761061 4.730956 3.480706 34 H 4.908000 3.494230 3.623617 4.082719 2.638959 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.801937 0.000000 19 C 1.447130 2.088415 2.062299 0.000000 20 H 2.152984 2.563169 2.322276 1.122215 0.000000 21 H 2.150864 3.044202 2.627923 1.121654 1.847155 22 C 2.149684 2.198044 3.138618 1.473168 2.198414 23 H 2.603492 2.176322 3.465264 2.130561 2.404671 24 H 3.177456 3.320138 4.115061 2.177397 2.741355 25 C 2.173012 2.217411 3.290013 2.329454 3.335458 26 C 2.674553 2.217082 3.674268 3.348411 4.215913 27 C 2.968480 3.371086 3.963157 3.059249 4.169328 28 C 3.613191 3.360862 4.481558 4.475300 5.441785 29 H 3.038738 2.201347 3.928580 3.702835 4.349550 30 C 3.798870 4.080361 4.681384 4.299905 5.411876 31 H 3.509522 4.093092 4.420222 3.212152 4.269360 32 C 3.698284 3.839444 4.386294 4.640954 5.676862 33 H 4.595651 4.187416 5.440707 5.454799 6.377304 34 H 4.837751 5.140202 5.713130 5.215170 6.334716 21 22 23 24 25 21 H 0.000000 22 C 2.120861 0.000000 23 H 3.039759 1.122598 0.000000 24 H 2.410109 1.122984 1.769037 0.000000 25 C 2.714351 1.483205 2.201278 2.165937 0.000000 26 C 3.942365 2.534473 2.731298 3.332337 1.394843 27 C 2.920148 2.535326 3.476558 2.812628 1.394322 28 C 4.850426 3.826215 4.179317 4.517993 2.420986 29 H 4.511603 2.831551 2.579010 3.670056 2.181555 30 C 4.207246 3.826627 4.616079 4.214288 2.420539 31 H 2.728934 2.834140 3.896751 2.753627 2.181444 32 C 4.749871 4.370594 4.980506 5.047324 2.947189 33 H 5.883023 4.673268 4.873334 5.305776 3.332239 34 H 4.993699 4.673668 5.488608 4.873065 3.331642 26 27 28 29 30 26 C 0.000000 27 C 2.326070 0.000000 28 C 1.466416 2.577855 0.000000 29 H 1.073836 3.335665 2.215732 0.000000 30 C 2.577208 1.466718 1.931520 3.631836 0.000000 31 H 3.335524 1.073826 3.631935 4.287525 2.215592 32 C 2.536476 2.536421 1.454766 3.438541 1.453959 33 H 2.204565 3.509946 1.076955 2.596276 2.711504 34 H 3.509541 2.204374 2.711933 4.526309 1.077057 31 32 33 34 31 H 0.000000 32 C 3.439095 0.000000 33 H 4.525349 2.199317 0.000000 34 H 2.594124 2.198821 3.206530 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5895566 0.6216169 0.5343623 Leave Link 202 at Fri May 8 13:25:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 13:25:17 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= 467.764073775 ECS= 6.274429655 EG= 0.736819659 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.775323089 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.7833523316 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:25:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:25:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:25:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:25:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.644473637338251 DIIS: error= 4.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.644473637338251 IErMin= 1 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.32D-05 MaxDP=1.21D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.644424774993354 Delta-E= -0.000048862345 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.644424774993354 IErMin= 2 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.35D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.529D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.528D+00 0.153D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.74D-05 MaxDP=9.04D-04 DE=-4.89D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.644412626843177 Delta-E= -0.000012148150 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.644412626843177 IErMin= 3 ErrMin= 3.07D-05 ErrMax= 3.07D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D+00-0.753D+00 0.154D+01 Coeff: 0.216D+00-0.753D+00 0.154D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=3.03D-04 DE=-1.21D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.644411380496649 Delta-E= -0.000001246347 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.644411380496649 IErMin= 4 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-01 0.267D+00-0.792D+00 0.159D+01 Coeff: -0.696D-01 0.267D+00-0.792D+00 0.159D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=2.16D-04 DE=-1.25D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.644411041672584 Delta-E= -0.000000338824 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.644411041672584 IErMin= 5 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 7.91D-09 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.508D-01 0.221D-01-0.935D+00 0.188D+01 Coeff: -0.179D-01 0.508D-01 0.221D-01-0.935D+00 0.188D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=2.28D-04 DE=-3.39D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.644410871213268 Delta-E= -0.000000170459 Rises=F Damp=F DIIS: error= 5.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.644410871213268 IErMin= 6 ErrMin= 5.57D-06 ErrMax= 5.57D-06 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 7.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-01-0.119D+00 0.247D+00-0.445D-01-0.836D+00 0.172D+01 Coeff: 0.339D-01-0.119D+00 0.247D+00-0.445D-01-0.836D+00 0.172D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.23D-04 DE=-1.70D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.644410824099964 Delta-E= -0.000000047113 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.644410824099964 IErMin= 7 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 5.40D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-02 0.240D-01-0.588D-01 0.759D-01 0.863D-01-0.685D+00 Coeff-Com: 0.156D+01 Coeff: -0.659D-02 0.240D-01-0.588D-01 0.759D-01 0.863D-01-0.685D+00 Coeff: 0.156D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=4.88D-05 DE=-4.71D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.644410810845102 Delta-E= -0.000000013255 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.644410810845102 IErMin= 8 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 5.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-05-0.446D-03 0.328D-02-0.134D-01 0.119D-01 0.115D+00 Coeff-Com: -0.739D+00 0.162D+01 Coeff: -0.839D-05-0.446D-03 0.328D-02-0.134D-01 0.119D-01 0.115D+00 Coeff: -0.739D+00 0.162D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=3.63D-05 DE=-1.33D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.644410803804931 Delta-E= -0.000000007040 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.644410803804931 IErMin= 9 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-03 0.177D-02-0.314D-02-0.379D-02 0.140D-01 0.164D-01 Coeff-Com: -0.848D-01-0.569D+00 0.163D+01 Coeff: -0.524D-03 0.177D-02-0.314D-02-0.379D-02 0.140D-01 0.164D-01 Coeff: -0.848D-01-0.569D+00 0.163D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=3.64D-05 DE=-7.04D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.644410798224044 Delta-E= -0.000000005581 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.644410798224044 IErMin=10 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02 0.481D-02-0.944D-02 0.887D-03 0.193D-01-0.661D-02 Coeff-Com: -0.977D-02-0.150D+00-0.558D+00 0.171D+01 Coeff: -0.143D-02 0.481D-02-0.944D-02 0.887D-03 0.193D-01-0.661D-02 Coeff: -0.977D-02-0.150D+00-0.558D+00 0.171D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=4.00D-05 DE=-5.58D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.644410793461020 Delta-E= -0.000000004763 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.644410793461020 IErMin=11 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.447D-02-0.107D-01 0.133D-01-0.586D-02 0.110D-01 Coeff-Com: -0.390D-01 0.120D+00-0.490D+00 0.424D-01 0.136D+01 Coeff: -0.127D-02 0.447D-02-0.107D-01 0.133D-01-0.586D-02 0.110D-01 Coeff: -0.390D-01 0.120D+00-0.490D+00 0.424D-01 0.136D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=3.27D-05 DE=-4.76D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.644410790505162 Delta-E= -0.000000002956 Rises=F Damp=F DIIS: error= 7.59D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.644410790505162 IErMin=12 ErrMin= 7.59D-07 ErrMax= 7.59D-07 EMaxC= 1.00D-01 BMatC= 5.47D-11 BMatP= 8.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-03 0.335D-02-0.889D-02 0.173D-01-0.151D-01 0.450D-02 Coeff-Com: -0.834D-02 0.529D-01 0.363D-02-0.542D+00 0.240D-01 0.147D+01 Coeff: -0.894D-03 0.335D-02-0.889D-02 0.173D-01-0.151D-01 0.450D-02 Coeff: -0.834D-02 0.529D-01 0.363D-02-0.542D+00 0.240D-01 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=3.59D-05 DE=-2.96D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.644410788322716 Delta-E= -0.000000002182 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.644410788322716 IErMin=13 ErrMin= 6.09D-07 ErrMax= 6.09D-07 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 5.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-03 0.295D-02-0.699D-02 0.119D-01-0.891D-02 0.507D-02 Coeff-Com: -0.497D-01 0.111D+00-0.294D-01 0.828D-01-0.623D+00 0.392D+00 Coeff-Com: 0.111D+01 Coeff: -0.870D-03 0.295D-02-0.699D-02 0.119D-01-0.891D-02 0.507D-02 Coeff: -0.497D-01 0.111D+00-0.294D-01 0.828D-01-0.623D+00 0.392D+00 Coeff: 0.111D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.65D-05 DE=-2.18D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.644410787569996 Delta-E= -0.000000000753 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.644410787569996 IErMin=14 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 3.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-03 0.187D-02-0.461D-02 0.926D-02-0.893D-02 0.106D-02 Coeff-Com: 0.600D-02 0.115D-01-0.956D-02-0.523D-01 0.877D-01-0.492D+00 Coeff-Com: -0.662D-01 0.152D+01 Coeff: -0.503D-03 0.187D-02-0.461D-02 0.926D-02-0.893D-02 0.106D-02 Coeff: 0.600D-02 0.115D-01-0.956D-02-0.523D-01 0.877D-01-0.492D+00 Coeff: -0.662D-01 0.152D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=2.50D-05 DE=-7.53D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.644410787003380 Delta-E= -0.000000000567 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.644410787003380 IErMin=15 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-03 0.148D-02-0.384D-02 0.825D-02-0.100D-01 0.983D-02 Coeff-Com: -0.236D-01 0.383D-01 0.163D-01-0.151D-01 0.279D-02-0.265D+00 Coeff-Com: -0.248D+00 0.930D+00 0.560D+00 Coeff: -0.394D-03 0.148D-02-0.384D-02 0.825D-02-0.100D-01 0.983D-02 Coeff: -0.236D-01 0.383D-01 0.163D-01-0.151D-01 0.279D-02-0.265D+00 Coeff: -0.248D+00 0.930D+00 0.560D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=3.13D-06 DE=-5.67D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.644410786920957 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.644410786920957 IErMin=16 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03 0.692D-03-0.144D-02 0.755D-03 0.226D-02-0.474D-02 Coeff-Com: 0.164D-02-0.157D-02 0.262D-02 0.255D-01-0.291D-01 0.114D+00 Coeff-Com: 0.296D-01-0.586D+00-0.688D-01 0.151D+01 Coeff: -0.201D-03 0.692D-03-0.144D-02 0.755D-03 0.226D-02-0.474D-02 Coeff: 0.164D-02-0.157D-02 0.262D-02 0.255D-01-0.291D-01 0.114D+00 Coeff: 0.296D-01-0.586D+00-0.688D-01 0.151D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=5.91D-06 DE=-8.24D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.644410786851722 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.644410786851722 IErMin=17 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 2.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.419D-03-0.109D-02 0.218D-02-0.197D-02 0.628D-03 Coeff-Com: -0.594D-02 0.120D-01-0.331D-03 0.118D-01-0.163D-01 0.368D-01 Coeff-Com: -0.810D-02-0.139D+00-0.125D+00 0.105D+00 0.113D+01 Coeff: -0.114D-03 0.419D-03-0.109D-02 0.218D-02-0.197D-02 0.628D-03 Coeff: -0.594D-02 0.120D-01-0.331D-03 0.118D-01-0.163D-01 0.368D-01 Coeff: -0.810D-02-0.139D+00-0.125D+00 0.105D+00 0.113D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.93D-06 DE=-6.92D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.644410786829667 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.96D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.644410786829667 IErMin=18 ErrMin= 6.96D-08 ErrMax= 6.96D-08 EMaxC= 1.00D-01 BMatC= 5.38D-13 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-04 0.157D-03-0.391D-03 0.127D-02-0.237D-02 0.308D-02 Coeff-Com: -0.292D-02 0.259D-02 0.450D-02-0.487D-02 0.721D-02-0.398D-01 Coeff-Com: -0.261D-01 0.210D+00 0.114D+00-0.830D+00-0.541D+00 0.210D+01 Coeff: -0.445D-04 0.157D-03-0.391D-03 0.127D-02-0.237D-02 0.308D-02 Coeff: -0.292D-02 0.259D-02 0.450D-02-0.487D-02 0.721D-02-0.398D-01 Coeff: -0.261D-01 0.210D+00 0.114D+00-0.830D+00-0.541D+00 0.210D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=3.17D-06 DE=-2.21D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.644410786810568 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.644410786810568 IErMin=19 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 5.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04 0.986D-04-0.204D-03 0.471D-03-0.679D-03 0.855D-03 Coeff-Com: -0.816D-03 0.108D-02-0.115D-02-0.319D-02 0.711D-02-0.367D-02 Coeff-Com: -0.617D-02 0.253D-01 0.931D-05-0.481D-01-0.169D+00 0.116D+00 Coeff-Com: 0.108D+01 Coeff: -0.310D-04 0.986D-04-0.204D-03 0.471D-03-0.679D-03 0.855D-03 Coeff: -0.816D-03 0.108D-02-0.115D-02-0.319D-02 0.711D-02-0.367D-02 Coeff: -0.617D-02 0.253D-01 0.931D-05-0.481D-01-0.169D+00 0.116D+00 Coeff: 0.108D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=6.71D-07 DE=-1.91D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.644410786809090 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.644410786809090 IErMin=20 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 2.37D-14 BMatP= 1.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-05 0.272D-04-0.926D-04 0.171D-03-0.433D-04 0.840D-05 Coeff-Com: -0.200D-03-0.113D-02 0.227D-03 0.146D-02-0.132D-02 0.347D-02 Coeff-Com: 0.276D-02-0.128D-01-0.104D-01 0.677D-01 0.754D-01-0.296D+00 Coeff-Com: -0.289D+00 0.146D+01 Coeff: -0.615D-05 0.272D-04-0.926D-04 0.171D-03-0.433D-04 0.840D-05 Coeff: -0.200D-03-0.113D-02 0.227D-03 0.146D-02-0.132D-02 0.347D-02 Coeff: 0.276D-02-0.128D-01-0.104D-01 0.677D-01 0.754D-01-0.296D+00 Coeff: -0.289D+00 0.146D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=4.85D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.644410786810227 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.76D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.644410786809090 IErMin=20 ErrMin= 4.76D-09 ErrMax= 4.76D-09 EMaxC= 1.00D-01 BMatC= 3.67D-15 BMatP= 2.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-2.30D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.31D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.31D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.31D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.32D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.852D-04-0.647D-05-0.130D-03-0.112D-02 0.118D-02 0.862D-03 Coeff-Com: -0.666D-04-0.174D-02-0.357D-02 0.130D-01-0.149D-01 0.222D-01 Coeff-Com: -0.167D-01-0.213D+00 0.121D+01 Coeff: 0.852D-04-0.647D-05-0.130D-03-0.112D-02 0.118D-02 0.862D-03 Coeff: -0.666D-04-0.174D-02-0.357D-02 0.130D-01-0.149D-01 0.222D-01 Coeff: -0.167D-01-0.213D+00 0.121D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=5.97D-08 DE= 1.14D-12 OVMax= 0.00D+00 Cycle 22 Pass 2 IDiag 1: RMSDP=5.22D-09 MaxDP=5.97D-08 DE= 1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.644410786810 A.U. after 22 cycles Convg = 0.5216D-08 -V/T = 1.0051 KE=-1.253831219544D+02 PE=-9.233022236611D+02 EE= 4.985464040708D+02 Leave Link 502 at Fri May 8 13:25:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:25:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 13:25:18 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 203.7898859354 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:25:18 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 Fri May 8 13:25:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:25:18 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= -230.907333578152 Leave Link 401 at Fri May 8 13:25:19 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:25:21 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000004 CU -0.000007 UV -0.000007 TOTAL -230.570128 ITN= 1 MaxIt= 64 E= -230.5701092760 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5701010816 DE= 8.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5700870759 DE= 1.40D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5700793709 DE= 7.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5700747404 DE= 4.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5700720793 DE= 2.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5700704532 DE= 1.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5700694677 DE= 9.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5700688602 DE= 6.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5700684868 DE= 3.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5700682559 DE= 2.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5700681132 DE= 1.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5700680247 DE= 8.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5700679698 DE= 5.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5700679356 DE= 3.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5700679142 DE= 2.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5700679009 DE= 1.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5700678925 DE= 8.37D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703726863 ( 4) 0.8726428 ( 6)-0.2431452 ( 20) 0.1990641 ( 47)-0.1475700 ( 24) 0.1049466 ( 5)-0.1037452 ( 37) 0.0988013 ( 22) 0.0978683 ( 1)-0.0906123 ( 58) 0.0805685 ( 21)-0.0772714 ( 137)-0.0766896 ( 7)-0.0752757 ( 113) 0.0724513 ( 71)-0.0669625 ( 70)-0.0648997 ( 106) 0.0559657 ( 76) 0.0516280 ( 19)-0.0470057 ( 45) 0.0432363 ( 26) 0.0399864 ( 99)-0.0352488 ( 32)-0.0318094 ( 107)-0.0316493 ( 28) 0.0311240 ( 39)-0.0298613 ( 66) 0.0287988 ( 3) 0.0262765 ( 154)-0.0258703 ( 166)-0.0253175 ( 56) 0.0244121 ( 125)-0.0243273 ( 2)-0.0241757 ( 72)-0.0231117 ( 63) 0.0230353 ( 68) 0.0221197 ( 149) 0.0219887 ( 108)-0.0207894 ( 52)-0.0202729 ( 103) 0.0195545 ( 173)-0.0181876 ( 13) 0.0176931 ( 132) 0.0172737 ( 124) 0.0171333 ( 150) 0.0167949 ( 86)-0.0165813 ( 49)-0.0162776 ( 102)-0.0161252 ( 9) 0.0160680 ( 109)-0.0153323 ( ( 2) EIGENVALUE -230.5700678873 ( 1) 0.8525071 ( 3)-0.2480384 ( 2) 0.2261643 ( 13)-0.1665623 ( 9)-0.1522918 ( 31)-0.1411676 ( 64) 0.1082378 ( 4) 0.0926996 ( 36) 0.0855615 ( 17) 0.0749415 ( 30)-0.0700632 ( 69)-0.0671141 ( 101)-0.0657323 ( 43)-0.0634968 ( 41) 0.0548901 ( 73) 0.0517666 ( 23) 0.0503128 ( 67) 0.0424271 ( 57)-0.0400365 ( 78)-0.0386889 ( 105)-0.0374706 ( 42)-0.0358565 ( 33) 0.0353891 ( 48)-0.0343596 ( 62)-0.0336356 ( 38)-0.0308699 ( 84) 0.0299223 ( 60)-0.0294762 ( 50)-0.0272124 ( 6)-0.0261294 ( 85) 0.0248436 ( 34)-0.0243782 ( 14)-0.0243600 ( 46) 0.0237084 ( 90)-0.0235264 ( 88) 0.0234974 ( 135) 0.0231905 ( 160) 0.0227259 ( 142)-0.0222397 ( 53)-0.0214882 ( 93) 0.0214829 ( 171) 0.0211384 ( 40)-0.0209684 ( 20) 0.0209567 ( 15)-0.0205871 ( 110) 0.0205518 ( 29)-0.0202729 ( 126)-0.0199617 ( 152) 0.0194744 ( 51)-0.0193536 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193802D+01 2 0.131003D-02 0.182882D+01 3 -0.229427D-02 0.498259D-01 0.174221D+01 4 0.660822D-01 -0.214773D+00 0.410140D+00 0.267853D+00 5 0.991466D-02 0.351625D+00 -0.669268D-01 -0.313102D-01 0.150988D+00 6 -0.605660D-03 -0.209346D-01 -0.675162D-01 0.324794D-01 -0.449128D-03 6 6 0.721157D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191896D+01 2 -0.130996D-02 0.984634D+00 3 0.229425D-02 -0.498259D-01 0.183239D+01 4 -0.660822D-01 0.214773D+00 -0.410140D+00 0.103197D+01 5 -0.991466D-02 -0.351625D+00 0.669267D-01 0.313102D-01 0.138843D+00 6 0.605697D-03 0.209346D-01 0.675162D-01 -0.324795D-01 0.449061D-03 6 6 0.931999D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192849D+01 2 0.370122D-07 0.140673D+01 3 -0.999424D-08 0.202581D-08 0.178730D+01 4 0.251883D-07 0.107698D-06 -0.580489D-07 0.649913D+00 5 0.164563D-08 -0.972217D-08 -0.650460D-07 -0.215895D-07 0.144915D+00 6 0.185986D-07 0.800935D-08 0.737174D-08 -0.768602D-08 -0.331272D-07 6 6 0.826578D-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 Fri May 8 13:27:56 2009, MaxMem= 157286400 cpu: 153.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:27:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:27:57 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0003048 Derivative Coupling 0.0006870711 0.0007407344 0.0029547811 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003236066 0.0002385116 0.0009320535 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0131073434 0.0142951842 0.0467633380 -0.0566523962 -0.0104577504 -0.0084333725 0.0351932643 -0.0048515751 -0.0385307213 0.0471219596 -0.0158150801 -0.0532113740 0.0018062356 -0.0088944865 0.0033317070 -0.0574260612 0.0108855536 -0.0084217954 -0.0015130639 0.0072944025 -0.0002895339 0.0171334036 0.0016945507 0.0521215019 -0.0019439047 0.0054758706 -0.0011097245 0.0021625418 -0.0006059155 0.0038931400 Unscaled Gradient Difference 0.0021604052 0.0005090171 0.0006323308 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001888828 0.0001311599 0.0005022044 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0169849770 -0.0080870591 0.0205777574 0.0059946925 0.0036815561 -0.0175796490 0.0468296842 0.0071774737 -0.0263916778 0.0119700540 -0.0351531799 0.0855207278 0.0025174254 0.0067449659 -0.0031160697 -0.0843248765 -0.0697214963 -0.0632855310 0.0017042855 0.0142368401 -0.0027027934 -0.0121806104 0.1159700121 -0.0031068788 0.0091978837 -0.0112401898 0.0224307008 -0.0006650378 -0.0242490997 -0.0134811216 Gradient of iOther State -0.0012115930 -0.0003322973 -0.0001087688 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003321790 0.0003293620 -0.0003336549 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0036940978 -0.0024892200 -0.0094611993 0.0099328291 0.0016556650 0.0027419052 -0.0095417983 0.0006089194 0.0086290797 -0.0096803952 0.0052479872 0.0025314023 -0.0005238856 0.0010215044 -0.0003317483 0.0164506638 0.0036261071 0.0066645520 0.0000822184 -0.0026405154 0.0003271608 -0.0008331871 -0.0089018904 -0.0095176720 -0.0003281842 -0.0000929222 -0.0014842456 -0.0003203912 0.0019673003 0.0003431890 Gradient of iVec State. 0.0009488123 0.0001767198 0.0005235621 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005210618 0.0004605219 0.0001685495 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0132908792 -0.0105762791 0.0111165581 0.0159275216 0.0053372211 -0.0148377438 0.0372878859 0.0077863930 -0.0177625981 0.0022896588 -0.0299051928 0.0880521301 0.0019935398 0.0077664703 -0.0034478180 -0.0678742127 -0.0660953892 -0.0566209790 0.0017865039 0.0115963247 -0.0023756326 -0.0130137975 0.1070681217 -0.0126245509 0.0088696995 -0.0113331120 0.0209464552 -0.0009854291 -0.0222817994 -0.0131379326 The angle between DerCp and UGrDif has cos= 0.145 and it is: 1.425 rad or : 81.67 degrees. The length**2 of DerCp is:0.0207 and GrDif is:0.0441 But the length of DerCp is:0.1439 and GrDif is:0.2100 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1439) and UGrDif(L=0.2100) is 81.67 degs Angle of Force (L=0.1919) and UGrDif(L=0.2100) is 7.56 degs Angle of Force (L=0.1919) and DerCp (L=0.1439) is 89.20 degs Projected Gradient of iVec State. -0.0009249046 -0.0001625576 0.0004612865 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002895084 0.0003815106 -0.0001306607 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000797929 -0.0005846078 0.0003698941 0.0003901510 0.0000912615 -0.0000927665 0.0002564005 0.0003018799 -0.0001936865 -0.0004449551 -0.0002352234 -0.0003156442 -0.0000122844 -0.0000323950 0.0000178907 -0.0001430443 0.0002103269 0.0003328952 -0.0000544308 -0.0002628312 0.0000691323 0.0012591107 0.0002753940 -0.0005538157 0.0000327794 0.0000133099 0.0000370296 0.0000104789 0.0000039321 -0.0000015547 Projected Ivec Gradient: RMS= 0.00022 MAX= 0.00126 Leave Link 1003 at Fri May 8 13:28:52 2009, MaxMem= 157286400 cpu: 54.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.107068122 RMS 0.019005822 Leave Link 716 at Fri May 8 13:28:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:28:52 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.447375161 ECS= 2.210842835 EG= 0.230263691 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.888481688 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 120.1729035227 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:28:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:28:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:28:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:28:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.214120525670396 DIIS: error= 3.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.214120525670396 IErMin= 1 ErrMin= 3.01D-04 ErrMax= 3.01D-04 EMaxC= 1.00D-01 BMatC= 6.29D-06 BMatP= 6.29D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.72D-04 MaxDP=1.21D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.214095597804985 Delta-E= -0.000024927865 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.214095597804985 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 6.29D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.590D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.589D+00 0.159D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=9.25D-04 DE=-2.49D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.214088696336276 Delta-E= -0.000006901469 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.214088696336276 IErMin= 3 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D+00-0.878D+00 0.160D+01 Coeff: 0.276D+00-0.878D+00 0.160D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.25D-05 MaxDP=2.20D-04 DE=-6.90D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.214088214649209 Delta-E= -0.000000481687 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.214088214649209 IErMin= 4 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 5.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D+00 0.601D+00-0.120D+01 0.179D+01 Coeff: -0.186D+00 0.601D+00-0.120D+01 0.179D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.04D-04 DE=-4.82D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.214088153222633 Delta-E= -0.000000061427 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.214088153222633 IErMin= 5 ErrMin= 5.19D-06 ErrMax= 5.19D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-01-0.318D+00 0.659D+00-0.128D+01 0.184D+01 Coeff: 0.977D-01-0.318D+00 0.659D+00-0.128D+01 0.184D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=8.49D-05 DE=-6.14D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.214088124822638 Delta-E= -0.000000028400 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.214088124822638 IErMin= 6 ErrMin= 4.12D-06 ErrMax= 4.12D-06 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01 0.167D+00-0.354D+00 0.856D+00-0.215D+01 0.253D+01 Coeff: -0.513D-01 0.167D+00-0.354D+00 0.856D+00-0.215D+01 0.253D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.01D-04 DE=-2.84D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.214088100229361 Delta-E= -0.000000024593 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.214088100229361 IErMin= 7 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 6.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.338D-01 0.771D-01-0.319D+00 0.125D+01-0.252D+01 Coeff-Com: 0.254D+01 Coeff: 0.102D-01-0.338D-01 0.771D-01-0.319D+00 0.125D+01-0.252D+01 Coeff: 0.254D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.00D-04 DE=-2.46D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.214088085702755 Delta-E= -0.000000014527 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.214088085702755 IErMin= 8 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 7.66D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-02 0.183D-01-0.383D-01 0.133D+00-0.337D+00 0.796D+00 Coeff-Com: -0.153D+01 0.196D+01 Coeff: -0.572D-02 0.183D-01-0.383D-01 0.133D+00-0.337D+00 0.796D+00 Coeff: -0.153D+01 0.196D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.61D-06 MaxDP=5.07D-05 DE=-1.45D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.214088082464542 Delta-E= -0.000000003238 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.214088082464542 IErMin= 9 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 7.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-02-0.194D-01 0.387D-01-0.889D-01 0.183D+00-0.230D+00 Coeff-Com: 0.260D+00-0.597D+00 0.145D+01 Coeff: 0.612D-02-0.194D-01 0.387D-01-0.889D-01 0.183D+00-0.230D+00 Coeff: 0.260D+00-0.597D+00 0.145D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.44D-05 DE=-3.24D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.214088082201812 Delta-E= -0.000000000263 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.214088082201812 IErMin=10 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-03 0.308D-02-0.561D-02 0.140D-01-0.389D-01 0.592D-01 Coeff-Com: -0.689D-01 0.126D+00-0.459D+00 0.137D+01 Coeff: -0.995D-03 0.308D-02-0.561D-02 0.140D-01-0.389D-01 0.592D-01 Coeff: -0.689D-01 0.126D+00-0.459D+00 0.137D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=3.02D-06 DE=-2.63D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.214088082187885 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.214088082187885 IErMin=11 ErrMin= 2.99D-08 ErrMax= 2.99D-08 EMaxC= 1.00D-01 BMatC= 9.99D-14 BMatP= 1.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03-0.158D-02 0.303D-02-0.687D-02 0.156D-01-0.213D-01 Coeff-Com: 0.268D-01-0.482D-01 0.149D+00-0.573D+00 0.146D+01 Coeff: 0.499D-03-0.158D-02 0.303D-02-0.687D-02 0.156D-01-0.213D-01 Coeff: 0.268D-01-0.482D-01 0.149D+00-0.573D+00 0.146D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.99D-08 MaxDP=5.25D-07 DE=-1.39D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.214088082187189 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.33D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.214088082187189 IErMin=12 ErrMin= 8.33D-09 ErrMax= 8.33D-09 EMaxC= 1.00D-01 BMatC= 7.15D-15 BMatP= 9.99D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-03 0.792D-03-0.156D-02 0.338D-02-0.728D-02 0.902D-02 Coeff-Com: -0.975D-02 0.187D-01-0.587D-01 0.224D+00-0.719D+00 0.154D+01 Coeff: -0.248D-03 0.792D-03-0.156D-02 0.338D-02-0.728D-02 0.902D-02 Coeff: -0.975D-02 0.187D-01-0.587D-01 0.224D+00-0.719D+00 0.154D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.12D-07 DE=-6.96D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.214088082187217 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.22D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.214088082187189 IErMin=13 ErrMin= 3.22D-09 ErrMax= 3.22D-09 EMaxC= 1.00D-01 BMatC= 4.66D-16 BMatP= 7.15D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.327D-03 0.643D-03-0.140D-02 0.315D-02-0.391D-02 Coeff-Com: 0.402D-02-0.815D-02 0.263D-01-0.104D+00 0.352D+00-0.916D+00 Coeff-Com: 0.165D+01 Coeff: 0.103D-03-0.327D-03 0.643D-03-0.140D-02 0.315D-02-0.391D-02 Coeff: 0.402D-02-0.815D-02 0.263D-01-0.104D+00 0.352D+00-0.916D+00 Coeff: 0.165D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.31D-09 MaxDP=4.34D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.31D-09 MaxDP=4.34D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.214088082187 A.U. after 14 cycles Convg = 0.5309D-08 -V/T = 1.0043 KE=-4.945016642203D+01 PE=-1.700142597420D+02 EE= 9.950561072357D+01 Leave Link 502 at Fri May 8 13:28:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:28:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.214088082187 ONIOM: gridpoint 2 method: high system: model energy: -230.570067887258 ONIOM: gridpoint 3 method: low system: real energy: 0.644410786810 ONIOM: extrapolated energy = -230.139745182635 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=0.1443) and UGrDif(L=0.2101) is 81.60 degs Angle of Force (L=0.1919) and UGrDif(L=0.2101) is 7.56 degs Angle of Force (L=0.1919) and DerCp (L=0.1443) is 89.15 degs Conical Intersection: SCoef= 0.00290166 EDif= -0.00030480 (' Scaled Projected Gradient of iVec State. ') -0.0006648629 -0.0001165964 0.0003351797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002099931 0.0002764458 -0.0000935287 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001096547 -0.0005041497 0.0003934753 0.0004110698 0.0001028424 -0.0001450290 0.0003949581 0.0003236494 -0.0002708003 -0.0004115223 -0.0003397848 -0.0000564969 -0.0000048315 -0.0000117118 0.0000083758 -0.0003928504 0.0000007455 0.0001436124 -0.0000492429 -0.0002205307 0.0000610447 0.0009681027 0.0005784935 -0.0004379927 0.0000604545 -0.0000206715 0.0001043314 0.0000083727 -0.0000687317 -0.0000421718 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:28:56 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 0.000664863 0.000116596 -0.000335180 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 0.000209993 -0.000276446 0.000093529 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000109655 0.000504150 -0.000393475 26 6 -0.000411070 -0.000102842 0.000145029 27 6 -0.000394958 -0.000323649 0.000270800 28 6 0.000411522 0.000339785 0.000056497 29 1 0.000004831 0.000011712 -0.000008376 30 6 0.000392850 -0.000000745 -0.000143612 31 1 0.000049243 0.000220531 -0.000061045 32 6 -0.000968103 -0.000578494 0.000437993 33 1 -0.000060454 0.000020672 -0.000104331 34 1 -0.000008373 0.000068732 0.000042172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968103 RMS 0.000189327 Leave Link 716 at Fri May 8 13:28:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000614629 RMS 0.000061988 Search for a local minimum. Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 Eigenvalues --- 0.00312 0.00451 0.00672 0.00849 0.00971 Eigenvalues --- 0.01056 0.01106 0.01360 0.01494 0.01604 Eigenvalues --- 0.01877 0.02027 0.02067 0.02288 0.02590 Eigenvalues --- 0.03068 0.03453 0.03766 0.03829 0.03933 Eigenvalues --- 0.04089 0.04254 0.04262 0.04884 0.05029 Eigenvalues --- 0.05123 0.05383 0.05720 0.05947 0.06137 Eigenvalues --- 0.06205 0.06439 0.06662 0.06838 0.06950 Eigenvalues --- 0.07141 0.07718 0.07950 0.08061 0.08254 Eigenvalues --- 0.08374 0.08485 0.09615 0.09878 0.10368 Eigenvalues --- 0.11302 0.11608 0.12091 0.12212 0.13546 Eigenvalues --- 0.15233 0.15294 0.15870 0.15917 0.16036 Eigenvalues --- 0.16490 0.17175 0.18306 0.19810 0.21183 Eigenvalues --- 0.22435 0.23300 0.24838 0.26208 0.26515 Eigenvalues --- 0.27725 0.28297 0.29893 0.30207 0.30735 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31330 0.31332 0.31340 0.31340 0.31351 Eigenvalues --- 0.31367 0.31397 0.31440 0.31461 0.31679 Eigenvalues --- 0.32295 0.33002 0.33979 0.35490 0.36456 Eigenvalues --- 0.36647 0.36727 0.36832 0.40000 0.45887 Eigenvalues --- 0.495161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 69.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00221977 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.90488 -0.00002 0.00000 0.00023 0.00023 2.90511 R4 2.81141 -0.00061 0.00000 -0.00129 -0.00129 2.81012 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.76603 -0.00009 0.00000 0.00022 0.00022 2.76625 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.85026 -0.00006 0.00000 -0.00005 -0.00005 2.85021 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.13132 0.00003 0.00000 -0.00024 -0.00024 2.13108 R13 2.78574 0.00001 0.00000 0.00069 0.00069 2.78643 R14 3.40743 0.00009 0.00000 0.00128 0.00128 3.40870 R15 2.64340 0.00002 0.00000 0.00025 0.00025 2.64365 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.14460 -0.00004 0.00000 -0.00082 -0.00082 2.14377 R18 2.80924 0.00006 0.00000 0.00112 0.00111 2.81036 R19 2.16468 -0.00005 0.00000 -0.00084 -0.00084 2.16384 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.73468 0.00004 0.00000 0.00116 0.00116 2.73584 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.78388 0.00000 0.00000 0.00018 0.00018 2.78407 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.80285 0.00010 0.00000 0.00061 0.00062 2.80347 R29 2.63587 0.00009 0.00000 -0.00044 -0.00044 2.63543 R30 2.63489 0.00018 0.00000 0.00038 0.00038 2.63527 R31 2.77112 -0.00025 0.00000 0.00026 0.00027 2.77139 R32 2.02926 0.00000 0.00000 0.00002 0.00002 2.02927 R33 2.77170 -0.00021 0.00000 -0.00039 -0.00039 2.77131 R34 2.02924 0.00001 0.00000 0.00006 0.00006 2.02929 R35 2.74911 -0.00024 0.00000 -0.00073 -0.00073 2.74838 R36 2.03515 0.00005 0.00000 0.00013 0.00013 2.03528 R37 2.74758 0.00003 0.00000 0.00019 0.00019 2.74778 R38 2.03534 0.00001 0.00000 0.00000 0.00000 2.03534 A1 1.76274 0.00003 0.00000 0.00004 0.00004 1.76278 A2 1.90687 -0.00004 0.00000 -0.00008 -0.00008 1.90679 A3 2.07994 -0.00002 0.00000 -0.00008 -0.00008 2.07986 A4 1.95057 -0.00005 0.00000 0.00010 0.00010 1.95067 A5 2.10629 -0.00004 0.00000 0.00012 0.00012 2.10641 A6 1.65621 0.00012 0.00000 -0.00011 -0.00011 1.65610 A7 1.81359 0.00000 0.00000 -0.00016 -0.00016 1.81343 A8 1.96801 0.00003 0.00000 -0.00003 -0.00003 1.96799 A9 1.92463 -0.00005 0.00000 0.00039 0.00039 1.92502 A10 1.88313 -0.00001 0.00000 -0.00007 -0.00007 1.88307 A11 1.87353 0.00002 0.00000 -0.00019 -0.00019 1.87334 A12 1.98936 0.00001 0.00000 0.00001 0.00001 1.98937 A13 1.89027 0.00002 0.00000 0.00017 0.00017 1.89044 A14 1.96023 0.00003 0.00000 -0.00003 -0.00003 1.96020 A15 1.82943 -0.00008 0.00000 -0.00034 -0.00034 1.82909 A16 1.90616 -0.00001 0.00000 0.00006 0.00006 1.90622 A17 1.88235 0.00001 0.00000 0.00007 0.00007 1.88243 A18 1.99090 0.00004 0.00000 0.00006 0.00006 1.99097 A19 1.77397 0.00001 0.00000 0.00023 0.00023 1.77421 A20 2.01289 -0.00001 0.00000 -0.00053 -0.00053 2.01236 A21 2.01527 -0.00001 0.00000 0.00070 0.00070 2.01598 A22 1.49148 0.00000 0.00000 -0.00060 -0.00060 1.49088 A23 1.86347 0.00000 0.00000 0.00018 0.00018 1.86365 A24 1.83908 -0.00002 0.00000 -0.00027 -0.00027 1.83881 A25 2.73371 -0.00002 0.00000 -0.00031 -0.00031 2.73341 A26 1.93563 0.00002 0.00000 -0.00028 -0.00028 1.93535 A27 1.59013 0.00003 0.00000 0.00062 0.00062 1.59075 A28 1.75014 0.00000 0.00000 0.00005 0.00005 1.75019 A29 1.92440 -0.00003 0.00000 -0.00104 -0.00104 1.92336 A30 2.14063 0.00002 0.00000 0.00156 0.00156 2.14219 A31 1.80841 0.00000 0.00000 0.00011 0.00011 1.80852 A32 1.71762 -0.00001 0.00000 0.00025 0.00025 1.71787 A33 2.04185 0.00002 0.00000 -0.00075 -0.00075 2.04110 A34 2.67677 0.00000 0.00000 -0.00052 -0.00052 2.67624 A35 1.87236 0.00001 0.00000 -0.00007 -0.00007 1.87229 A36 1.89494 -0.00002 0.00000 -0.00037 -0.00037 1.89457 A37 2.08571 0.00001 0.00000 0.00090 0.00090 2.08661 A38 1.86312 0.00000 0.00000 -0.00013 -0.00013 1.86299 A39 1.88549 -0.00001 0.00000 -0.00005 -0.00005 1.88544 A40 1.85141 0.00001 0.00000 -0.00038 -0.00038 1.85104 A41 1.97647 0.00002 0.00000 0.00025 0.00025 1.97672 A42 1.97405 -0.00002 0.00000 -0.00055 -0.00054 1.97351 A43 1.65456 0.00000 0.00000 0.00074 0.00074 1.65530 A44 1.93405 0.00000 0.00000 -0.00010 -0.00010 1.93395 A45 2.00916 -0.00002 0.00000 -0.00011 -0.00011 2.00904 A46 1.90042 0.00002 0.00000 -0.00017 -0.00017 1.90025 A47 1.91266 0.00002 0.00000 0.00026 0.00026 1.91292 A48 1.97779 0.00002 0.00000 0.00111 0.00111 1.97890 A49 1.81491 -0.00007 0.00000 -0.00333 -0.00333 1.81158 A50 1.81441 -0.00001 0.00000 0.00058 0.00058 1.81499 A51 1.99990 0.00000 0.00000 0.00023 0.00023 2.00013 A52 1.94907 0.00004 0.00000 0.00128 0.00128 1.95035 A53 2.15384 0.00016 0.00000 0.00091 0.00090 2.15475 A54 2.15576 -0.00002 0.00000 -0.00076 -0.00077 2.15499 A55 1.97251 -0.00014 0.00000 -0.00038 -0.00038 1.97214 A56 2.01696 0.00005 0.00000 0.00028 0.00028 2.01723 A57 2.15831 -0.00003 0.00000 0.00027 0.00027 2.15858 A58 2.10590 -0.00002 0.00000 -0.00048 -0.00048 2.10542 A59 1.34568 -0.00003 0.00000 -0.00103 -0.00104 1.34465 A60 1.35470 0.00005 0.00000 0.00007 0.00007 1.35477 A61 2.05510 -0.00006 0.00000 -0.00340 -0.00340 2.05170 A62 2.01660 0.00002 0.00000 0.00070 0.00070 2.01730 A63 2.15896 -0.00004 0.00000 -0.00026 -0.00027 2.15869 A64 2.10524 0.00003 0.00000 -0.00008 -0.00008 2.10516 A65 2.10354 0.00014 0.00000 0.00103 0.00103 2.10457 A66 2.08369 -0.00008 0.00000 -0.00094 -0.00094 2.08275 A67 2.09222 -0.00006 0.00000 -0.00002 -0.00002 2.09220 A68 2.10407 0.00006 0.00000 0.00058 0.00058 2.10465 A69 2.08281 -0.00001 0.00000 -0.00042 -0.00042 2.08240 A70 2.09247 -0.00005 0.00000 0.00001 0.00001 2.09248 A71 1.98013 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-2.29977 0.00000 0.00000 0.00348 0.00348 -2.29629 D66 -0.43237 -0.00001 0.00000 0.00354 0.00354 -0.42884 D67 -0.82363 0.00001 0.00000 -0.00029 -0.00029 -0.82392 D68 1.18380 0.00001 0.00000 -0.00067 -0.00067 1.18313 D69 -2.97493 0.00001 0.00000 -0.00083 -0.00083 -2.97576 D70 -2.70849 0.00000 0.00000 -0.00110 -0.00110 -2.70959 D71 -0.70106 0.00000 0.00000 -0.00147 -0.00147 -0.70253 D72 1.42339 0.00000 0.00000 -0.00164 -0.00164 1.42176 D73 1.65448 0.00001 0.00000 -0.00111 -0.00111 1.65337 D74 -2.62127 0.00001 0.00000 -0.00149 -0.00149 -2.62276 D75 -0.49682 0.00001 0.00000 -0.00165 -0.00165 -0.49847 D76 -0.22954 0.00002 0.00000 -0.00131 -0.00130 -0.23084 D77 -2.32758 0.00001 0.00000 -0.00244 -0.00244 -2.33002 D78 1.89126 -0.00004 0.00000 -0.00228 -0.00227 1.88898 D79 -2.86269 0.00002 0.00000 0.00075 0.00075 -2.86194 D80 -0.64380 0.00002 0.00000 0.00036 0.00036 -0.64344 D81 1.32652 0.00003 0.00000 0.00039 0.00039 1.32691 D82 1.27561 0.00000 0.00000 0.00021 0.00021 1.27582 D83 -2.78869 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0.00051 -2.71582 D138 -1.98565 -0.00008 0.00000 0.00026 0.00026 -1.98540 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.012569 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-4.897243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:28:57 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 -2.831277 0.489154 0.849005 2 1 0 -3.095470 0.600323 1.934826 3 1 0 -3.614293 -0.241180 0.511718 4 6 0 -2.981357 1.849587 0.148969 5 1 0 -3.323932 1.583927 -0.885833 6 1 0 -3.770503 2.494583 0.618395 7 6 0 -1.677149 2.502180 0.022552 8 1 0 -1.238281 2.615083 1.049325 9 1 0 -1.751266 3.512413 -0.460657 10 6 0 -0.825602 1.517093 -0.738590 11 1 0 -0.743010 2.015213 -1.739690 12 1 0 -1.297057 0.507953 -0.914985 13 6 0 0.561130 1.372818 -0.258640 14 1 0 0.716345 2.379293 0.209968 15 1 0 0.598453 0.659263 0.622488 16 6 0 1.733339 1.375424 -1.173854 17 1 0 1.495041 0.680088 -2.022937 18 1 0 1.838735 2.401428 -1.616095 19 6 0 3.040761 1.024344 -0.660671 20 1 0 3.880042 1.328360 -1.340780 21 1 0 3.218205 1.396942 0.382302 22 6 0 2.769997 -0.422947 -0.610167 23 1 0 2.964286 -0.877838 -1.617914 24 1 0 3.459914 -0.981701 0.077511 25 6 0 1.359375 -0.503383 -0.157904 26 6 0 0.304324 -0.872053 -0.992099 27 6 0 0.960675 -0.284474 1.160359 28 6 0 -1.031067 -0.810298 -0.389020 29 1 0 0.436590 -1.240590 -1.992015 30 6 0 -0.485790 -0.322209 1.399047 31 1 0 1.646618 -0.158519 1.976928 32 6 0 -1.406466 0.305534 0.464923 33 1 0 -1.763459 -1.555092 -0.651445 34 1 0 -0.857881 -0.745200 2.317021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122615 1.732784 0.000000 4 C 1.537319 2.182422 2.214385 0.000000 5 H 2.109715 2.995962 2.316997 1.121940 0.000000 6 H 2.226448 2.403514 2.742295 1.122111 1.814228 7 C 2.463191 3.047210 3.393794 1.463837 2.092904 8 H 2.664083 2.879673 3.754024 2.105929 3.026229 9 H 3.467237 4.003185 4.301842 2.156330 2.524502 10 C 2.756782 3.624903 3.525847 2.354908 2.503557 11 H 3.659379 4.586725 4.290037 2.933370 2.752496 12 H 2.337915 3.371090 2.822458 2.401843 2.294949 13 C 3.676434 4.333448 4.542313 3.597592 3.941021 14 H 4.070210 4.546405 5.070735 3.735948 4.261129 15 H 3.441409 3.920558 4.309327 3.802122 4.302922 16 C 5.070814 5.795004 5.835387 4.919660 5.069755 17 H 5.196301 6.061605 5.777414 5.111071 5.033133 18 H 5.616273 6.340299 6.422342 5.162680 5.277756 19 C 6.086573 6.676056 6.875012 6.132083 6.393210 20 H 7.109235 7.740633 7.877834 7.040584 7.222848 21 H 6.134992 6.550376 7.027320 6.220442 6.666534 22 C 5.859640 6.475166 6.484661 6.230471 6.421799 23 H 6.445379 7.178270 6.943945 6.775795 6.792489 24 H 6.506743 6.994675 7.126101 7.036424 7.316491 25 C 4.422732 5.044138 5.025388 4.946978 5.178813 26 C 3.882595 4.721587 4.244411 4.416453 4.382621 27 C 3.882569 4.223148 4.620925 4.595296 5.102517 28 C 2.542054 3.413485 2.794331 3.341864 3.352069 29 H 4.662871 5.593254 4.865918 5.080882 4.831465 30 C 2.542079 2.819319 3.252914 3.536559 4.112065 31 H 4.662964 4.802605 5.461763 5.365824 5.994821 32 C 1.487051 2.258374 2.274991 2.228050 2.671236 33 H 2.751459 3.620616 2.550470 3.703481 3.513324 34 H 2.751907 2.638808 3.333311 3.992808 4.665245 6 7 8 9 10 6 H 0.000000 7 C 2.176516 0.000000 8 H 2.571453 1.122326 0.000000 9 H 2.505524 1.122298 1.829864 0.000000 10 C 3.386641 1.508266 2.138347 2.217070 0.000000 11 H 3.867308 2.053107 2.895470 2.212264 1.121225 12 H 3.523619 2.236155 2.881313 3.072377 1.127718 13 C 4.559671 2.522780 2.547916 3.156874 1.474515 14 H 4.506874 2.403963 2.140252 2.796927 2.005181 15 H 4.738797 2.989086 2.716802 3.851603 2.148567 16 C 5.895503 3.785815 3.912775 4.149439 2.599559 17 H 6.164008 4.191281 4.544673 4.582717 2.781279 18 H 6.038640 3.880303 4.076535 3.931594 2.941216 19 C 7.084556 4.990938 4.874909 5.403148 3.898414 20 H 7.983062 5.841138 5.793573 6.103796 4.747772 21 H 7.078319 5.031447 4.667875 5.466392 4.198001 22 C 7.266326 5.360392 5.296209 5.995934 4.087613 23 H 7.856951 5.971479 6.080808 6.545989 4.568606 24 H 8.040898 6.207242 5.996191 6.902396 5.027488 25 C 5.992169 4.276266 4.234388 5.088650 3.032102 26 C 5.525590 4.042425 4.325177 4.871490 2.654999 27 C 5.513704 4.002270 3.640764 4.939501 3.168981 28 C 4.409267 3.399901 3.720889 4.382882 2.362449 29 H 6.202047 4.747072 5.188560 5.451862 3.281618 30 C 4.396940 3.360245 3.052250 4.445700 2.840422 31 H 6.183022 4.684691 4.108035 5.564456 4.036531 32 C 3.225548 2.257037 2.388269 3.355541 1.803808 33 H 4.694740 4.113779 4.534180 5.071109 3.213330 34 H 4.675991 4.059713 3.611545 5.161482 3.802075 11 12 13 14 15 11 H 0.000000 12 H 1.805253 0.000000 13 C 2.075322 2.152124 0.000000 14 H 2.462406 2.970053 1.121016 0.000000 15 H 3.036118 2.445337 1.134434 1.772731 0.000000 16 C 2.619505 3.162723 1.487178 1.989220 2.242253 17 H 2.621386 3.008820 2.113010 2.911964 2.793310 18 H 2.613397 3.729610 2.129083 2.143538 3.095915 19 C 4.057466 4.375842 2.536066 2.827863 2.782920 20 H 4.690790 5.258965 3.491157 3.676719 3.882130 21 H 4.536115 4.781301 2.733392 2.693328 2.732208 22 C 4.422857 4.183349 2.868351 3.569685 2.721437 23 H 4.704107 4.535809 3.562055 4.359277 3.602672 24 H 5.472502 5.082606 3.749627 4.340621 3.343309 25 C 3.642169 2.941530 2.041439 2.976346 1.593662 26 C 3.161029 2.115368 2.375575 3.490841 2.244623 27 C 4.074480 3.167388 2.218065 2.838766 1.145054 28 C 3.144964 1.444014 2.705197 3.685882 2.416215 29 H 3.472085 2.687550 3.138471 4.246238 3.235933 30 C 3.921909 2.588835 2.591734 3.187028 1.655872 31 H 4.924295 4.180020 2.919082 3.229248 1.897873 32 C 2.867664 1.398960 2.352462 2.978557 2.041973 33 H 3.869453 2.131464 3.759078 4.729782 3.479209 34 H 4.908155 3.494157 3.624035 4.084154 2.639104 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.801848 0.000000 19 C 1.447745 2.088907 2.062538 0.000000 20 H 2.153697 2.563947 2.322544 1.122215 0.000000 21 H 2.151025 3.044396 2.627836 1.121654 1.847090 22 C 2.150939 2.199572 3.139463 1.473266 2.198424 23 H 2.605688 2.179417 3.467053 2.130835 2.404729 24 H 3.178523 3.321769 4.116076 2.178260 2.743071 25 C 2.168391 2.212997 3.285427 2.326753 3.332902 26 C 2.669508 2.211238 3.668714 3.345781 4.212974 27 C 2.966618 3.368873 3.961534 3.058743 4.168888 28 C 3.610442 3.357404 4.478466 4.474314 5.440468 29 H 3.032239 2.193234 3.920665 3.699204 4.345224 30 C 3.798198 4.079003 4.681099 4.300255 5.412163 31 H 3.505414 4.089640 4.415886 3.209318 4.266869 32 C 3.699816 3.840376 4.388022 4.643434 5.679252 33 H 4.592214 4.182684 5.436947 5.452898 6.374840 34 H 4.837115 5.138378 5.713354 5.215107 6.334594 21 22 23 24 25 21 H 0.000000 22 C 2.120820 0.000000 23 H 3.039730 1.122598 0.000000 24 H 2.410240 1.122984 1.769435 0.000000 25 C 2.712619 1.483532 2.201723 2.167135 0.000000 26 C 3.940560 2.535175 2.732595 3.333742 1.394608 27 C 2.920440 2.535268 3.476397 2.811561 1.394525 28 C 4.850068 3.827144 4.180620 4.518400 2.421120 29 H 4.509028 2.832460 2.580851 3.672935 2.181506 30 C 4.208185 3.827170 4.616686 4.213070 2.421064 31 H 2.726202 2.832837 3.895710 2.751991 2.181501 32 C 4.752429 4.373711 4.984180 5.048635 2.948243 33 H 5.882186 4.672866 4.872813 5.305071 3.331931 34 H 4.994636 4.672663 5.487282 4.869773 3.331660 26 27 28 29 30 26 C 0.000000 27 C 2.325752 0.000000 28 C 1.466556 2.577616 0.000000 29 H 1.073846 3.335609 2.215572 0.000000 30 C 2.577632 1.466512 1.932030 3.632287 0.000000 31 H 3.335567 1.073856 3.632151 4.288071 2.215379 32 C 2.537011 2.536750 1.454381 3.438589 1.454061 33 H 2.204158 3.509702 1.077025 2.595430 2.712370 34 H 3.509571 2.203925 2.712359 4.526462 1.077057 31 32 33 34 31 H 0.000000 32 C 3.438434 0.000000 33 H 4.526299 2.199010 0.000000 34 H 2.594682 2.198922 3.207457 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916688 0.6211511 0.5342363 Leave Link 202 at Fri May 8 13:28:59 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 13:28:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 467.774649527 ECS= 6.275034854 EG= 0.737353602 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.787037982 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.7950672254 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:28:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:29:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:29:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:29:00 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.646142908089814 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.646142908089814 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 6.75D-06 BMatP= 6.75D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.28D-05 MaxDP=6.01D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.646119856524251 Delta-E= -0.000023051566 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.646119856524251 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 9.51D-07 BMatP= 6.75D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.502D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.502D+00 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=4.38D-04 DE=-2.31D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.646114908873415 Delta-E= -0.000004947651 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.646114908873415 IErMin= 3 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 9.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D+00-0.693D+00 0.150D+01 Coeff: 0.195D+00-0.693D+00 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.70D-04 DE=-4.95D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.646114569094721 Delta-E= -0.000000339779 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.646114569094721 IErMin= 4 ErrMin= 8.09D-06 ErrMax= 8.09D-06 EMaxC= 1.00D-01 BMatC= 5.54D-09 BMatP= 3.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.952D-01 0.352D+00-0.917D+00 0.166D+01 Coeff: -0.952D-01 0.352D+00-0.917D+00 0.166D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=8.94D-05 DE=-3.40D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.646114487709497 Delta-E= -0.000000081385 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.646114487709497 IErMin= 5 ErrMin= 5.05D-06 ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 5.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-01-0.897D-01 0.288D+00-0.116D+01 0.194D+01 Coeff: 0.234D-01-0.897D-01 0.288D+00-0.116D+01 0.194D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=7.81D-05 DE=-8.14D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.646114443194961 Delta-E= -0.000000044515 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.646114443194961 IErMin= 6 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 6.93D-10 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-01-0.139D+00 0.325D+00-0.297D+00-0.678D+00 0.175D+01 Coeff: 0.385D-01-0.139D+00 0.325D+00-0.297D+00-0.678D+00 0.175D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=5.18D-05 DE=-4.45D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.646114426518807 Delta-E= -0.000000016676 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.646114426518807 IErMin= 7 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 6.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.420D-01-0.101D+00 0.147D+00 0.810D-01-0.764D+00 Coeff-Com: 0.161D+01 Coeff: -0.116D-01 0.420D-01-0.101D+00 0.147D+00 0.810D-01-0.764D+00 Coeff: 0.161D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.10D-05 DE=-1.67D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.646114423026688 Delta-E= -0.000000003492 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.646114423026688 IErMin= 8 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 5.10D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.111D-01 0.248D-01-0.375D-01 0.252D-01 0.839D-01 Coeff-Com: -0.649D+00 0.156D+01 Coeff: 0.318D-02-0.111D-01 0.248D-01-0.375D-01 0.252D-01 0.839D-01 Coeff: -0.649D+00 0.156D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.23D-05 DE=-3.49D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.646114421980315 Delta-E= -0.000000001046 Rises=F Damp=F DIIS: error= 6.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.646114421980315 IErMin= 9 ErrMin= 6.56D-07 ErrMax= 6.56D-07 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 5.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-03 0.285D-02-0.524D-02 0.449D-04 0.203D-01-0.425D-01 Coeff-Com: 0.197D+00-0.100D+01 0.183D+01 Coeff: -0.861D-03 0.285D-02-0.524D-02 0.449D-04 0.203D-01-0.425D-01 Coeff: 0.197D+00-0.100D+01 0.183D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=9.23D-06 DE=-1.05D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.646114421433708 Delta-E= -0.000000000547 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.646114421433708 IErMin=10 ErrMin= 3.55D-07 ErrMax= 3.55D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-03-0.156D-02 0.483D-02-0.144D-01 0.156D-01 0.262D-02 Coeff-Com: -0.396D-02 0.131D+00-0.100D+01 0.187D+01 Coeff: 0.391D-03-0.156D-02 0.483D-02-0.144D-01 0.156D-01 0.262D-02 Coeff: -0.396D-02 0.131D+00-0.100D+01 0.187D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=9.40D-06 DE=-5.47D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.646114421111633 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.646114421111633 IErMin=11 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-03-0.188D-02 0.475D-02-0.859D-02 0.330D-02 0.467D-02 Coeff-Com: 0.148D-01-0.403D-01 0.708D-01-0.653D+00 0.160D+01 Coeff: 0.521D-03-0.188D-02 0.475D-02-0.859D-02 0.330D-02 0.467D-02 Coeff: 0.148D-01-0.403D-01 0.708D-01-0.653D+00 0.160D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=6.61D-06 DE=-3.22D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.646114420952927 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.646114420952927 IErMin=12 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 5.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.904D-03 0.219D-02-0.397D-02 0.495D-02-0.686D-02 Coeff-Com: 0.143D-01-0.165D-01 0.630D-01-0.191D+00-0.289D+00 0.142D+01 Coeff: 0.245D-03-0.904D-03 0.219D-02-0.397D-02 0.495D-02-0.686D-02 Coeff: 0.143D-01-0.165D-01 0.630D-01-0.191D+00-0.289D+00 0.142D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=4.42D-06 DE=-1.59D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.646114420868230 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.646114420868230 IErMin=13 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 2.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-04-0.401D-03 0.129D-02-0.351D-02 0.499D-02-0.410D-02 Coeff-Com: 0.189D-02-0.160D-01 0.883D-01-0.141D-01-0.393D+00-0.741D-01 Coeff-Com: 0.141D+01 Coeff: 0.998D-04-0.401D-03 0.129D-02-0.351D-02 0.499D-02-0.410D-02 Coeff: 0.189D-02-0.160D-01 0.883D-01-0.141D-01-0.393D+00-0.741D-01 Coeff: 0.141D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=4.14D-06 DE=-8.47D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.646114420807294 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.646114420807294 IErMin=14 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.701D-04-0.125D-03-0.953D-04 0.931D-03-0.294D-02 Coeff-Com: 0.379D-02-0.866D-02 0.288D-01 0.342D-01-0.532D-01-0.475D+00 Coeff-Com: 0.101D+00 0.137D+01 Coeff: -0.188D-04 0.701D-04-0.125D-03-0.953D-04 0.931D-03-0.294D-02 Coeff: 0.379D-02-0.866D-02 0.288D-01 0.342D-01-0.532D-01-0.475D+00 Coeff: 0.101D+00 0.137D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=4.01D-06 DE=-6.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.646114420764320 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.646114420764320 IErMin=15 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 8.16D-13 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.765D-03 0.187D-02-0.280D-02 0.733D-03 0.233D-02 Coeff-Com: -0.126D-03-0.240D-01 0.462D-01 0.252D-01-0.275D-01-0.148D+00 Coeff-Com: -0.362D+00 0.244D+00 0.124D+01 Coeff: 0.210D-03-0.765D-03 0.187D-02-0.280D-02 0.733D-03 0.233D-02 Coeff: -0.126D-03-0.240D-01 0.462D-01 0.252D-01-0.275D-01-0.148D+00 Coeff: -0.362D+00 0.244D+00 0.124D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=3.70D-06 DE=-4.30D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.646114420736012 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 7.67D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.646114420736012 IErMin=16 ErrMin= 7.67D-08 ErrMax= 7.67D-08 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 8.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.429D-03 0.113D-02-0.216D-02 0.163D-02 0.136D-02 Coeff-Com: -0.207D-02-0.191D-01 0.443D-01 0.115D-01-0.678D-01 0.387D-01 Coeff-Com: -0.328D-01-0.473D+00 0.223D+00 0.128D+01 Coeff: 0.112D-03-0.429D-03 0.113D-02-0.216D-02 0.163D-02 0.136D-02 Coeff: -0.207D-02-0.191D-01 0.443D-01 0.115D-01-0.678D-01 0.387D-01 Coeff: -0.328D-01-0.473D+00 0.223D+00 0.128D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=3.27D-06 DE=-2.83D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.646114420720210 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.646114420720210 IErMin=17 ErrMin= 4.68D-08 ErrMax= 4.68D-08 EMaxC= 1.00D-01 BMatC= 2.78D-13 BMatP= 5.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-04-0.262D-03 0.829D-03-0.227D-02 0.355D-02-0.323D-02 Coeff-Com: 0.353D-02-0.144D-01 0.202D-01 0.987D-02-0.214D-01-0.146D-01 Coeff-Com: 0.539D-01-0.551D-01-0.426D+00 0.251D+00 0.119D+01 Coeff: 0.642D-04-0.262D-03 0.829D-03-0.227D-02 0.355D-02-0.323D-02 Coeff: 0.353D-02-0.144D-01 0.202D-01 0.987D-02-0.214D-01-0.146D-01 Coeff: 0.539D-01-0.551D-01-0.426D+00 0.251D+00 0.119D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.33D-06 DE=-1.58D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.646114420712593 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.646114420712593 IErMin=18 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 2.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-04-0.194D-03 0.471D-03-0.511D-03-0.825D-04 0.353D-03 Coeff-Com: 0.266D-02-0.106D-01 0.184D-01-0.128D-01 0.122D-02-0.116D-02 Coeff-Com: 0.425D-01 0.235D-02-0.350D-01-0.367D+00 0.115D+00 0.124D+01 Coeff: 0.531D-04-0.194D-03 0.471D-03-0.511D-03-0.825D-04 0.353D-03 Coeff: 0.266D-02-0.106D-01 0.184D-01-0.128D-01 0.122D-02-0.116D-02 Coeff: 0.425D-01 0.235D-02-0.350D-01-0.367D+00 0.115D+00 0.124D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=1.39D-06 DE=-7.62D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.646114420710660 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.646114420710660 IErMin=19 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 3.03D-14 BMatP= 1.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-04-0.259D-03 0.636D-03-0.107D-02 0.523D-03 0.763D-03 Coeff-Com: -0.183D-02 0.188D-02 0.133D-02-0.609D-02 0.254D-02 0.562D-03 Coeff-Com: 0.694D-02 0.334D-01 0.190D-01-0.466D-01-0.252D+00 0.531D-01 Coeff-Com: 0.119D+01 Coeff: 0.716D-04-0.259D-03 0.636D-03-0.107D-02 0.523D-03 0.763D-03 Coeff: -0.183D-02 0.188D-02 0.133D-02-0.609D-02 0.254D-02 0.562D-03 Coeff: 0.694D-02 0.334D-01 0.190D-01-0.466D-01-0.252D+00 0.531D-01 Coeff: 0.119D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=4.02D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.646114420711342 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.18D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.646114420710660 IErMin=20 ErrMin= 3.18D-09 ErrMax= 3.18D-09 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.08D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.19D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.19D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.20D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.22D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.133D-03-0.149D-04 0.157D-03-0.104D-02 0.330D-02-0.341D-02 Coeff-Com: -0.470D-03 0.702D-02-0.306D-02-0.216D-02 0.123D-01 0.412D-01 Coeff-Com: -0.101D+00-0.231D+00 0.128D+01 Coeff: 0.133D-03-0.149D-04 0.157D-03-0.104D-02 0.330D-02-0.341D-02 Coeff: -0.470D-03 0.702D-02-0.306D-02-0.216D-02 0.123D-01 0.412D-01 Coeff: -0.101D+00-0.231D+00 0.128D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=8.39D-08 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=5.23D-09 MaxDP=8.39D-08 DE= 6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.646114420711 A.U. after 21 cycles Convg = 0.5226D-08 -V/T = 1.0052 KE=-1.253813343081D+02 PE=-9.233254573996D+02 EE= 4.985578389030D+02 Leave Link 502 at Fri May 8 13:29:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:29:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 13:29:00 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 203.7837043585 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:29:01 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 Fri May 8 13:29:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:29:01 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= -230.907488115113 Leave Link 401 at Fri May 8 13:29:02 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:29:04 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000001 CU -0.000002 UV -0.000002 TOTAL -230.570263 ITN= 1 MaxIt= 64 E= -230.5702579542 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702623573 DE=-4.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5702573821 DE= 4.98D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5702554082 DE= 1.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702539601 DE= 1.45D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702530906 DE= 8.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702525046 DE= 5.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702521143 DE= 3.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702518516 DE= 2.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702516744 DE= 1.77D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702515551 DE= 1.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5702514746 DE= 8.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5702514203 DE= 5.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5702513837 DE= 3.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5702513589 DE= 2.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5702513421 DE= 1.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5702513307 DE= 1.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5702513230 DE= 7.76D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703637326 ( 4) 0.8732712 ( 6)-0.2432675 ( 20) 0.1995221 ( 47)-0.1477503 ( 24) 0.1047961 ( 5)-0.1040840 ( 37) 0.0990981 ( 22) 0.0981985 ( 1)-0.0835461 ( 58) 0.0806707 ( 21)-0.0772639 ( 137)-0.0768612 ( 7)-0.0755754 ( 113) 0.0724435 ( 71)-0.0669709 ( 70)-0.0649262 ( 106) 0.0560557 ( 76) 0.0514890 ( 19)-0.0470392 ( 45) 0.0432625 ( 26) 0.0399972 ( 99)-0.0351854 ( 32)-0.0318646 ( 107)-0.0316520 ( 28) 0.0311038 ( 39)-0.0298413 ( 66) 0.0288196 ( 154)-0.0258761 ( 166)-0.0253967 ( 125)-0.0243816 ( 56) 0.0243751 ( 3) 0.0242401 ( 72)-0.0231518 ( 63) 0.0230603 ( 2)-0.0221736 ( 68) 0.0221337 ( 149) 0.0220341 ( 108)-0.0208538 ( 52)-0.0203528 ( 103) 0.0195733 ( 173)-0.0182145 ( 132) 0.0173040 ( 124) 0.0171252 ( 150) 0.0167912 ( 86)-0.0166032 ( 13) 0.0163421 ( 49)-0.0163254 ( 102)-0.0161719 ( 109)-0.0154303 ( 25) 0.0148978 ( ( 2) EIGENVALUE -230.5702513177 ( 1) 0.8533410 ( 3)-0.2479051 ( 2) 0.2259340 ( 13)-0.1669733 ( 9)-0.1526513 ( 31)-0.1416280 ( 64) 0.1084034 ( 4) 0.0854775 ( 36) 0.0854713 ( 17) 0.0751004 ( 30)-0.0699117 ( 69)-0.0670337 ( 101)-0.0659090 ( 43)-0.0635006 ( 41) 0.0548981 ( 73) 0.0517861 ( 23) 0.0504231 ( 67) 0.0425497 ( 57)-0.0399812 ( 78)-0.0389054 ( 105)-0.0374801 ( 42)-0.0358454 ( 33) 0.0351563 ( 48)-0.0344361 ( 62)-0.0337525 ( 38)-0.0308563 ( 84) 0.0299320 ( 60)-0.0294292 ( 50)-0.0271168 ( 85) 0.0248278 ( 14)-0.0244709 ( 34)-0.0243703 ( 6)-0.0239171 ( 46) 0.0236253 ( 88) 0.0236106 ( 90)-0.0234382 ( 135) 0.0232071 ( 160) 0.0227712 ( 142)-0.0222589 ( 93) 0.0214661 ( 53)-0.0214417 ( 171) 0.0211913 ( 40)-0.0209200 ( 110) 0.0204907 ( 15)-0.0203753 ( 29)-0.0202493 ( 126)-0.0199382 ( 152) 0.0195357 ( 20) 0.0194620 ( 51)-0.0193304 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193808D+01 2 0.118444D-02 0.183000D+01 3 -0.219000D-02 0.457450D-01 0.174257D+01 4 0.662540D-01 -0.198278D+00 0.411240D+00 0.265983D+00 5 0.912417D-02 0.353124D+00 -0.618293D-01 -0.290043D-01 0.151375D+00 6 -0.616710D-03 -0.192971D-01 -0.675788D-01 0.325554D-01 -0.444985D-03 6 6 0.719980D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191889D+01 2 -0.118439D-02 0.983139D+00 3 0.219001D-02 -0.457450D-01 0.183245D+01 4 -0.662540D-01 0.198278D+00 -0.411240D+00 0.103313D+01 5 -0.912417D-02 -0.353124D+00 0.618292D-01 0.290043D-01 0.139196D+00 6 0.616759D-03 0.192971D-01 0.675788D-01 -0.325555D-01 0.444941D-03 6 6 0.931894D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192849D+01 2 0.242019D-07 0.140657D+01 3 0.419380D-08 0.180676D-08 0.178751D+01 4 0.421875D-08 0.762692D-07 -0.119601D-07 0.649559D+00 5 -0.871473D-09 -0.124716D-07 -0.458475D-07 -0.140984D-07 0.145286D+00 6 0.245246D-07 0.490605D-08 0.900950D-08 -0.722196D-08 -0.221382D-07 6 6 0.825937D-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 Fri May 8 13:31:38 2009, MaxMem= 157286400 cpu: 151.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:31:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:31:39 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0001124 Derivative Coupling 0.0007006595 0.0007634206 0.0029496924 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003175407 0.0002504432 0.0009288479 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0132302577 0.0141629588 0.0468927043 -0.0565447802 -0.0104481859 -0.0085665854 0.0355714461 -0.0047206886 -0.0387006111 0.0472533328 -0.0160186698 -0.0525218678 0.0018285596 -0.0088254319 0.0032790466 -0.0581943977 0.0102423685 -0.0089637571 -0.0015183321 0.0073920302 -0.0003301951 0.0170630495 0.0026361681 0.0521496854 -0.0018697304 0.0053729639 -0.0008986155 0.0021623945 -0.0008073771 0.0037816555 Unscaled Gradient Difference 0.0021462390 0.0005022891 0.0005371531 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002012438 0.0001114429 0.0004660345 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0165603434 -0.0086137387 0.0189640892 0.0078657453 0.0040494280 -0.0172995249 0.0455926548 0.0074507313 -0.0249953252 0.0105011569 -0.0347600509 0.0871184141 0.0024534404 0.0070664248 -0.0032198876 -0.0822117673 -0.0700554779 -0.0629224690 0.0017159229 0.0139992563 -0.0027395049 -0.0130044038 0.1160001190 -0.0047210139 0.0092861647 -0.0114742463 0.0224783399 -0.0007042524 -0.0242761775 -0.0136663053 Gradient of iOther State -0.0009176782 -0.0003318367 -0.0003169095 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000833457 0.0001133751 -0.0002355287 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0036259061 -0.0020558002 -0.0090820987 0.0091296307 0.0014875012 0.0027268279 -0.0092325943 0.0002789162 0.0081567502 -0.0090021995 0.0052396383 0.0019203974 -0.0005161824 0.0009294898 -0.0002995523 0.0158201374 0.0038312551 0.0064953295 0.0000895382 -0.0023439416 0.0003002454 -0.0010148280 -0.0090569779 -0.0085204733 -0.0003643975 -0.0000290669 -0.0015313663 -0.0002821745 0.0019374476 0.0003863784 Gradient of iVec State. 0.0012285608 0.0001704524 0.0002202436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002845896 0.0002248180 0.0002305058 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0129344373 -0.0106695389 0.0098819904 0.0169953760 0.0055369292 -0.0145726970 0.0363600605 0.0077296475 -0.0168385751 0.0014989574 -0.0295204126 0.0890388115 0.0019372579 0.0079959146 -0.0035194399 -0.0663916299 -0.0662242228 -0.0564271396 0.0018054611 0.0116553147 -0.0024392594 -0.0140192318 0.1069431411 -0.0132414871 0.0089217672 -0.0115033132 0.0209469736 -0.0009864270 -0.0223387299 -0.0132799269 The angle between DerCp and UGrDif has cos= 0.134 and it is: 1.436 rad or : 82.28 degrees. The length**2 of DerCp is:0.0208 and GrDif is:0.0438 But the length of DerCp is:0.1442 and GrDif is:0.2093 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1442) and UGrDif(L=0.2093) is 82.28 degs Angle of Force (L=0.1916) and UGrDif(L=0.2093) is 7.14 degs Angle of Force (L=0.1916) and DerCp (L=0.1442) is 89.41 degs Projected Gradient of iVec State. -0.0006376564 -0.0001665731 0.0002147394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000458428 0.0001635286 -0.0000455040 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001635864 -0.0003555121 0.0001637085 0.0003213109 0.0000576318 -0.0000158909 0.0001576701 0.0000609670 -0.0001854643 -0.0003409136 -0.0000726413 -0.0001829134 -0.0000251160 -0.0000006338 0.0000007631 -0.0001227435 0.0002000005 0.0002119856 -0.0000323858 -0.0000479752 0.0000366759 0.0008335645 0.0002159270 -0.0002038695 0.0000317502 -0.0000090210 0.0000310342 0.0000239488 -0.0000456985 -0.0000252645 Projected Ivec Gradient: RMS= 0.00014 MAX= 0.00083 Leave Link 1003 at Fri May 8 13:32:32 2009, MaxMem= 157286400 cpu: 53.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.106943141 RMS 0.018973094 Leave Link 716 at Fri May 8 13:32:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:32:33 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.444624993 ECS= 2.211034074 EG= 0.230223659 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.885882727 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 120.1703045617 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:32:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:32:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:32:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:32:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213865624757574 DIIS: error= 1.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213865624757574 IErMin= 1 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 1.78D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.07D-05 MaxDP=6.03D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213858662911491 Delta-E= -0.000006961846 Rises=F Damp=F DIIS: error= 8.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213858662911491 IErMin= 2 ErrMin= 8.19D-05 ErrMax= 8.19D-05 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D+00 0.159D+01 Coeff: -0.590D+00 0.159D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=4.63D-04 DE=-6.96D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213856837665489 Delta-E= -0.000001825246 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213856837665489 IErMin= 3 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 3.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D+00-0.817D+00 0.156D+01 Coeff: 0.260D+00-0.817D+00 0.156D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=1.19D-04 DE=-1.83D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213856737400221 Delta-E= -0.000000100265 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213856737400221 IErMin= 4 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 7.65D-10 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D+00 0.515D+00-0.109D+01 0.174D+01 Coeff: -0.161D+00 0.515D+00-0.109D+01 0.174D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=3.73D-05 DE=-1.00D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213856727977770 Delta-E= -0.000000009422 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213856727977770 IErMin= 5 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 7.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-01-0.126D+00 0.288D+00-0.697D+00 0.150D+01 Coeff: 0.387D-01-0.126D+00 0.288D+00-0.697D+00 0.150D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=2.34D-05 DE=-9.42D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213856725269878 Delta-E= -0.000000002708 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213856725269878 IErMin= 6 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 7.51D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.195D-01-0.607D-01 0.367D+00-0.176D+01 0.244D+01 Coeff: -0.557D-02 0.195D-01-0.607D-01 0.367D+00-0.176D+01 0.244D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=3.02D-05 DE=-2.71D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213856722698523 Delta-E= -0.000000002571 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213856722698523 IErMin= 7 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 7.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-03 0.127D-02 0.976D-02-0.240D+00 0.155D+01-0.303D+01 Coeff-Com: 0.271D+01 Coeff: -0.580D-03 0.127D-02 0.976D-02-0.240D+00 0.155D+01-0.303D+01 Coeff: 0.271D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=3.16D-05 DE=-2.57D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213856720937883 Delta-E= -0.000000001761 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213856720937883 IErMin= 8 ErrMin= 5.05D-07 ErrMax= 5.05D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 3.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.768D-02 0.151D-01 0.179D-01-0.239D+00 0.733D+00 Coeff-Com: -0.156D+01 0.204D+01 Coeff: 0.252D-02-0.768D-02 0.151D-01 0.179D-01-0.239D+00 0.733D+00 Coeff: -0.156D+01 0.204D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=2.16D-05 DE=-1.76D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213856720353022 Delta-E= -0.000000000585 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213856720353022 IErMin= 9 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-02-0.163D-01 0.355D-01-0.730D-01 0.131D+00-0.792D-01 Coeff-Com: 0.115D+00-0.646D+00 0.153D+01 Coeff: 0.510D-02-0.163D-01 0.355D-01-0.730D-01 0.131D+00-0.792D-01 Coeff: 0.115D+00-0.646D+00 0.153D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=7.03D-06 DE=-5.85D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213856720285193 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 6.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213856720285193 IErMin=10 ErrMin= 6.36D-08 ErrMax= 6.36D-08 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 2.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-03 0.117D-02-0.246D-02 0.115D-01-0.553D-01 0.818D-01 Coeff-Com: -0.906D-01 0.159D+00-0.505D+00 0.140D+01 Coeff: -0.371D-03 0.117D-02-0.246D-02 0.115D-01-0.553D-01 0.818D-01 Coeff: -0.906D-01 0.159D+00-0.505D+00 0.140D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=1.89D-06 DE=-6.78D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213856720280205 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213856720280205 IErMin=11 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 3.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.832D-03 0.173D-02-0.530D-02 0.195D-01-0.303D-01 Coeff-Com: 0.394D-01-0.617D-01 0.142D+00-0.534D+00 0.143D+01 Coeff: 0.257D-03-0.832D-03 0.173D-02-0.530D-02 0.195D-01-0.303D-01 Coeff: 0.394D-01-0.617D-01 0.142D+00-0.534D+00 0.143D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=3.64D-07 DE=-4.99D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213856720280063 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.84D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213856720280063 IErMin=12 ErrMin= 5.84D-09 ErrMax= 5.84D-09 EMaxC= 1.00D-01 BMatC= 2.60D-15 BMatP= 3.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-04 0.130D-03-0.253D-03 0.965D-03-0.407D-02 0.736D-02 Coeff-Com: -0.125D-01 0.227D-01-0.516D-01 0.189D+00-0.684D+00 0.153D+01 Coeff: -0.387D-04 0.130D-03-0.253D-03 0.965D-03-0.407D-02 0.736D-02 Coeff: -0.125D-01 0.227D-01-0.516D-01 0.189D+00-0.684D+00 0.153D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=8.73D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213856720279935 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.45D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213856720279935 IErMin=13 ErrMin= 1.45D-09 ErrMax= 1.45D-09 EMaxC= 1.00D-01 BMatC= 1.85D-16 BMatP= 2.60D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.104D-03 0.207D-03-0.642D-03 0.232D-02-0.399D-02 Coeff-Com: 0.656D-02-0.118D-01 0.259D-01-0.908D-01 0.320D+00-0.872D+00 Coeff-Com: 0.162D+01 Coeff: 0.318D-04-0.104D-03 0.207D-03-0.642D-03 0.232D-02-0.399D-02 Coeff: 0.656D-02-0.118D-01 0.259D-01-0.908D-01 0.320D+00-0.872D+00 Coeff: 0.162D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=2.62D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=3.38D-09 MaxDP=2.62D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213856720280 A.U. after 14 cycles Convg = 0.3377D-08 -V/T = 1.0043 KE=-4.945043803699D+01 PE=-1.700087411575D+02 EE= 9.950273135312D+01 Leave Link 502 at Fri May 8 13:32:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:32:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213856720280 ONIOM: gridpoint 2 method: high system: model energy: -230.570251317680 ONIOM: gridpoint 3 method: low system: real energy: 0.646114420711 ONIOM: extrapolated energy = -230.137993617248 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=0.1446) and UGrDif(L=0.2093) is 82.22 degs Angle of Force (L=0.1916) and UGrDif(L=0.2093) is 7.15 degs Angle of Force (L=0.1916) and DerCp (L=0.1446) is 89.36 degs Conical Intersection: SCoef= 0.00107404 EDif= -0.00011241 (' Scaled Projected Gradient of iVec State. ') -0.0004598142 -0.0001201677 0.0001558750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000333537 0.0001184670 -0.0000325586 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001574393 -0.0003203112 0.0001726389 0.0003307858 0.0000623575 -0.0000356453 0.0002096266 0.0000695436 -0.0002137919 -0.0003292652 -0.0001123437 -0.0000826522 -0.0000223194 0.0000075359 -0.0000029535 -0.0002164791 0.0001196373 0.0001399530 -0.0000304070 -0.0000319931 0.0000335393 0.0006431345 0.0003029992 -0.0001502489 0.0000424069 -0.0000222137 0.0000568004 0.0000231241 -0.0000735111 -0.0000409561 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:32:36 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 0.000459814 0.000120168 -0.000155875 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 0.000033354 -0.000118467 0.000032559 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000157439 0.000320311 -0.000172639 26 6 -0.000330786 -0.000062357 0.000035645 27 6 -0.000209627 -0.000069544 0.000213792 28 6 0.000329265 0.000112344 0.000082652 29 1 0.000022319 -0.000007536 0.000002954 30 6 0.000216479 -0.000119637 -0.000139953 31 1 0.000030407 0.000031993 -0.000033539 32 6 -0.000643135 -0.000302999 0.000150249 33 1 -0.000042407 0.000022214 -0.000056800 34 1 -0.000023124 0.000073511 0.000040956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643135 RMS 0.000116570 Leave Link 716 at Fri May 8 13:32:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000396975 RMS 0.000037178 Search for a local minimum. Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Eigenvalues --- 0.00330 0.00458 0.00668 0.00851 0.00971 Eigenvalues --- 0.01018 0.01099 0.01380 0.01480 0.01587 Eigenvalues --- 0.01771 0.02022 0.02126 0.02255 0.02543 Eigenvalues --- 0.02861 0.03448 0.03762 0.03842 0.03962 Eigenvalues --- 0.04139 0.04261 0.04291 0.04890 0.05029 Eigenvalues --- 0.05122 0.05399 0.05716 0.05953 0.06147 Eigenvalues --- 0.06206 0.06439 0.06655 0.06819 0.06951 Eigenvalues --- 0.07146 0.07746 0.07959 0.08022 0.08276 Eigenvalues --- 0.08365 0.08398 0.09623 0.09865 0.10372 Eigenvalues --- 0.11299 0.11576 0.12097 0.12217 0.13504 Eigenvalues --- 0.15202 0.15302 0.15888 0.15920 0.16024 Eigenvalues --- 0.16523 0.17215 0.18363 0.19832 0.21192 Eigenvalues --- 0.22459 0.23301 0.24797 0.25238 0.26393 Eigenvalues --- 0.27738 0.28190 0.29835 0.30188 0.30804 Eigenvalues --- 0.31257 0.31260 0.31263 0.31300 0.31302 Eigenvalues --- 0.31326 0.31330 0.31332 0.31340 0.31340 Eigenvalues --- 0.31351 0.31367 0.31397 0.31440 0.31461 Eigenvalues --- 0.32301 0.33010 0.33834 0.35196 0.36453 Eigenvalues --- 0.36639 0.36728 0.36831 0.38045 0.45196 Eigenvalues --- 0.491731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 64.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065579 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.90511 -0.00002 0.00000 -0.00009 -0.00009 2.90502 R4 2.81012 -0.00040 0.00000 -0.00148 -0.00148 2.80864 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.76625 -0.00007 0.00000 -0.00026 -0.00025 2.76600 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.85021 -0.00004 0.00000 -0.00017 -0.00017 2.85004 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.13108 0.00002 0.00000 -0.00006 -0.00006 2.13102 R13 2.78643 0.00000 0.00000 -0.00007 -0.00007 2.78635 R14 3.40870 0.00005 0.00000 0.00123 0.00123 3.40993 R15 2.64365 0.00001 0.00000 0.00005 0.00005 2.64370 R16 2.11841 0.00000 0.00000 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0.00000 -0.00046 -0.00046 2.74792 R36 2.03528 0.00003 0.00000 0.00009 0.00009 2.03537 R37 2.74778 0.00003 0.00000 0.00013 0.00013 2.74791 R38 2.03534 0.00001 0.00000 0.00003 0.00003 2.03537 A1 1.76278 0.00002 0.00000 -0.00015 -0.00015 1.76264 A2 1.90679 -0.00003 0.00000 -0.00013 -0.00013 1.90666 A3 2.07986 -0.00001 0.00000 -0.00017 -0.00017 2.07969 A4 1.95067 -0.00004 0.00000 -0.00016 -0.00016 1.95051 A5 2.10641 -0.00003 0.00000 -0.00017 -0.00017 2.10623 A6 1.65610 0.00008 0.00000 0.00080 0.00080 1.65690 A7 1.81343 0.00000 0.00000 -0.00001 -0.00001 1.81342 A8 1.96799 0.00002 0.00000 0.00004 0.00004 1.96803 A9 1.92502 -0.00004 0.00000 -0.00008 -0.00008 1.92494 A10 1.88307 -0.00001 0.00000 0.00002 0.00002 1.88308 A11 1.87334 0.00002 0.00000 0.00000 0.00000 1.87334 A12 1.98937 0.00001 0.00000 0.00003 0.00003 1.98940 A13 1.89044 0.00001 0.00000 0.00012 0.00012 1.89056 A14 1.96020 0.00002 0.00000 0.00004 0.00004 1.96024 A15 1.82909 -0.00005 0.00000 -0.00038 -0.00038 1.82871 A16 1.90622 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Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003963 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-1.621873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:32:37 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831286 0.489165 0.848733 2 1 0 -3.095800 0.600203 1.934489 3 1 0 -3.614510 -0.240828 0.511187 4 6 0 -2.981131 1.849741 0.149030 5 1 0 -3.323627 1.584359 -0.885870 6 1 0 -3.770221 2.494761 0.618517 7 6 0 -1.676896 2.502038 0.022922 8 1 0 -1.238032 2.614711 1.049722 9 1 0 -1.750684 3.512305 -0.460265 10 6 0 -0.825919 1.516599 -0.738223 11 1 0 -0.743453 2.014616 -1.739385 12 1 0 -1.297608 0.507539 -0.914257 13 6 0 0.560939 1.372470 -0.258714 14 1 0 0.716192 2.379003 0.209756 15 1 0 0.597946 0.659153 0.622383 16 6 0 1.733319 1.374897 -1.173991 17 1 0 1.495034 0.679264 -2.022835 18 1 0 1.838509 2.400761 -1.616604 19 6 0 3.041066 1.024202 -0.660961 20 1 0 3.880244 1.327994 -1.341296 21 1 0 3.218573 1.397273 0.381832 22 6 0 2.770337 -0.423043 -0.609734 23 1 0 2.964857 -0.878574 -1.617146 24 1 0 3.459530 -0.981702 0.078748 25 6 0 1.359219 -0.501495 -0.158449 26 6 0 0.304194 -0.870756 -0.992373 27 6 0 0.960475 -0.284198 1.160231 28 6 0 -1.030996 -0.810282 -0.388911 29 1 0 0.436393 -1.238704 -1.992520 30 6 0 -0.485744 -0.322998 1.399206 31 1 0 1.646613 -0.156422 1.976357 32 6 0 -1.407172 0.304550 0.465582 33 1 0 -1.763068 -1.555044 -0.652505 34 1 0 -0.857320 -0.746039 2.317383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122615 1.732680 0.000000 4 C 1.537272 2.182283 2.214228 0.000000 5 H 2.109668 2.995813 2.316827 1.121940 0.000000 6 H 2.226435 2.403326 2.742118 1.122110 1.814238 7 C 2.462973 3.047024 3.393532 1.463702 2.092787 8 H 2.663983 2.879645 3.753900 2.105901 3.026194 9 H 3.467067 4.003064 4.301577 2.156237 2.524334 10 C 2.756002 3.624297 3.525026 2.354387 2.502985 11 H 3.658470 4.586006 4.288947 2.932660 2.751527 12 H 2.336801 3.370080 2.821343 2.401320 2.294581 13 C 3.676120 4.333391 4.542010 3.597263 3.940567 14 H 4.069936 4.546440 5.070439 3.735506 4.260515 15 H 3.440896 3.920314 4.308958 3.801494 4.302275 16 C 5.070656 5.795100 5.835209 4.919543 5.069476 17 H 5.196065 6.061553 5.777134 5.111073 5.033029 18 H 5.615966 6.340321 6.421907 5.162365 5.277132 19 C 6.086867 6.676620 6.875384 6.132247 6.393252 20 H 7.109466 7.741166 7.878086 7.040722 7.222804 21 H 6.135426 6.551135 7.027882 6.220551 6.666517 22 C 5.859815 6.475467 6.485055 6.230623 6.422018 23 H 6.445661 7.178612 6.944393 6.776272 6.793072 24 H 6.506204 6.994180 7.125864 7.035917 7.316172 25 C 4.422234 5.043939 5.025369 4.945856 5.177738 26 C 3.882047 4.721250 4.244260 4.415571 4.381782 27 C 3.882341 4.223152 4.620998 4.594832 5.102113 28 C 2.541922 3.413367 2.794459 3.341876 3.352228 29 H 4.662185 5.592796 4.865605 5.079783 4.830332 30 C 2.542478 2.819790 3.253383 3.537045 4.112561 31 H 4.662606 4.802574 5.461983 5.364683 5.993825 32 C 1.486266 2.257557 2.274171 2.228265 2.671541 33 H 2.752016 3.621299 2.551310 3.703876 3.513638 34 H 2.753036 2.640032 3.334618 3.993796 4.666289 6 7 8 9 10 6 H 0.000000 7 C 2.176419 0.000000 8 H 2.571441 1.122326 0.000000 9 H 2.505533 1.122299 1.829904 0.000000 10 C 3.386216 1.508175 2.138325 2.217046 0.000000 11 H 3.866726 2.052954 2.895486 2.212178 1.121225 12 H 3.523105 2.236111 2.881135 3.072459 1.127688 13 C 4.559388 2.522528 2.547835 3.156440 1.474475 14 H 4.506483 2.403521 2.140115 2.796208 2.005122 15 H 4.738181 2.988392 2.716182 3.850801 2.147989 16 C 5.895433 3.785844 3.912923 4.149240 2.599937 17 H 6.164064 4.191511 4.544911 4.582841 2.781759 18 H 6.038415 3.880254 4.076784 3.931279 2.941509 19 C 7.084719 4.991078 4.875124 5.402944 3.898974 20 H 7.983222 5.841342 5.793907 6.103670 4.748394 21 H 7.078400 5.031395 4.667929 5.465895 4.198414 22 C 7.266436 5.360432 5.296109 5.995743 4.088005 23 H 7.857408 5.971954 6.081078 6.546337 4.569392 24 H 8.040301 6.206644 5.995337 6.901663 5.027328 25 C 5.991025 4.274587 4.232745 5.086568 3.030457 26 C 5.524720 4.041197 4.324013 4.869998 2.653528 27 C 5.513216 4.001538 3.639962 4.938606 3.168312 28 C 4.409261 3.399744 3.720633 4.382671 2.361875 29 H 6.200958 4.745645 5.187268 5.450064 3.279998 30 C 4.397389 3.360629 3.052574 4.446038 2.840500 31 H 6.181795 4.682844 4.105972 5.562222 4.035017 32 C 3.225587 2.257798 2.388864 3.356320 1.804457 33 H 4.695219 4.113823 4.534325 5.071009 3.212567 34 H 4.676957 4.060328 3.612001 5.162066 3.802269 11 12 13 14 15 11 H 0.000000 12 H 1.805327 0.000000 13 C 2.075132 2.152217 0.000000 14 H 2.462212 2.970046 1.121016 0.000000 15 H 3.035552 2.444867 1.134250 1.772604 0.000000 16 C 2.619792 3.163272 1.487351 1.989355 2.242391 17 H 2.621895 3.009532 2.113100 2.912074 2.793269 18 H 2.613563 3.729988 2.129185 2.143749 3.096006 19 C 4.057893 4.376664 2.536557 2.828192 2.783714 20 H 4.691322 5.259816 3.491669 3.677174 3.882894 21 H 4.536333 4.781983 2.733850 2.693569 2.733198 22 C 4.423236 4.184124 2.868540 3.569669 2.721864 23 H 4.705003 4.536956 3.562494 4.359573 3.603105 24 H 5.472531 5.082741 3.749378 4.340208 3.343143 25 C 3.640247 2.940769 2.039375 2.974277 1.592588 26 C 3.159266 2.114608 2.374076 3.489382 2.243735 27 C 4.073780 3.166904 2.217563 2.838259 1.144823 28 C 3.144282 1.443511 2.704740 3.685459 2.415659 29 H 3.469900 2.686777 3.136850 4.244539 3.235070 30 C 3.921939 2.588634 2.592076 3.187515 1.656038 31 H 4.922658 4.179106 2.917489 3.227219 1.896869 32 C 2.868227 1.398987 2.353407 2.979510 2.042261 33 H 3.868255 2.130590 3.758513 4.729371 3.478850 34 H 4.908314 3.494110 3.624337 4.084595 2.639203 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.801819 0.000000 19 C 1.447891 2.088995 2.062598 0.000000 20 H 2.153945 2.564093 2.322780 1.122215 0.000000 21 H 2.151061 3.044429 2.627796 1.121654 1.847100 22 C 2.150902 2.199621 3.139420 1.473240 2.198456 23 H 2.605994 2.179868 3.467376 2.130881 2.404780 24 H 3.178477 3.321852 4.116185 2.178515 2.743760 25 C 2.166130 2.211012 3.283142 2.325699 3.331925 26 C 2.668021 2.209641 3.666962 3.345320 4.212408 27 C 2.966222 3.368371 3.961156 3.059004 4.169155 28 C 3.610096 3.356976 4.477956 4.474486 5.440546 29 H 3.030333 2.190946 3.918284 3.698394 4.344208 30 C 3.798478 4.079017 4.681466 4.300886 5.412761 31 H 3.503876 4.088385 4.414225 3.208398 4.266079 32 C 3.700882 3.841280 4.389083 4.644762 5.680583 33 H 4.591429 4.181527 5.435921 5.452731 6.374427 34 H 4.837300 5.138342 5.713676 5.215524 6.334987 21 22 23 24 25 21 H 0.000000 22 C 2.120770 0.000000 23 H 3.039698 1.122598 0.000000 24 H 2.410278 1.122984 1.769575 0.000000 25 C 2.711903 1.483600 2.201831 2.167525 0.000000 26 C 3.940304 2.535492 2.733045 3.334030 1.394583 27 C 2.921003 2.535282 3.476299 2.810941 1.394679 28 C 4.850379 3.827382 4.180917 4.518065 2.421072 29 H 4.508486 2.832790 2.581421 3.673631 2.181491 30 C 4.209079 3.827260 4.616677 4.212207 2.421165 31 H 2.725351 2.832263 3.895195 2.751123 2.181529 32 C 4.753796 4.374618 4.985197 5.048651 2.948227 33 H 5.882412 4.672796 4.872517 5.304619 3.332077 34 H 4.995303 4.672498 5.486996 4.868492 3.332055 26 27 28 29 30 26 C 0.000000 27 C 2.325609 0.000000 28 C 1.466477 2.577316 0.000000 29 H 1.073852 3.335503 2.215477 0.000000 30 C 2.577536 1.466344 1.931867 3.632171 0.000000 31 H 3.335524 1.073860 3.632026 4.288118 2.215355 32 C 2.536878 2.536713 1.454138 3.438405 1.454132 33 H 2.203936 3.509807 1.077071 2.594868 2.712750 34 H 3.509865 2.203787 2.712622 4.526773 1.077071 31 32 33 34 31 H 0.000000 32 C 3.438101 0.000000 33 H 4.526918 2.198834 0.000000 34 H 2.594923 2.198918 3.208598 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5921563 0.6211463 0.5342740 Leave Link 202 at Fri May 8 13:32:40 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 13:32:40 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= 467.798499176 ECS= 6.276346045 EG= 0.737619513 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.812464733 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.8204939764 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:32:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:32:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:32:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:32:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.646981378057831 DIIS: error= 1.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.646981378057831 IErMin= 1 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.35D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.77D-05 MaxDP=2.90D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.646976915412097 Delta-E= -0.000004462646 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.646976915412097 IErMin= 2 ErrMin= 5.75D-05 ErrMax= 5.75D-05 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D+00 0.146D+01 Coeff: -0.463D+00 0.146D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=1.82D-04 DE=-4.46D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.646975963045065 Delta-E= -0.000000952367 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.646975963045065 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D+00-0.758D+00 0.156D+01 Coeff: 0.200D+00-0.758D+00 0.156D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.37D-06 MaxDP=8.44D-05 DE=-9.52D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.646975862413569 Delta-E= -0.000000100631 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.646975862413569 IErMin= 4 ErrMin= 3.43D-06 ErrMax= 3.43D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-01 0.305D+00-0.810D+00 0.158D+01 Coeff: -0.753D-01 0.305D+00-0.810D+00 0.158D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=5.48D-05 DE=-1.01D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.646975831322266 Delta-E= -0.000000031091 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.646975831322266 IErMin= 5 ErrMin= 2.82D-06 ErrMax= 2.82D-06 EMaxC= 1.00D-01 BMatC= 9.17D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-01-0.122D+00 0.370D+00-0.133D+01 0.205D+01 Coeff: 0.295D-01-0.122D+00 0.370D+00-0.133D+01 0.205D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=5.74D-05 DE=-3.11D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.646975805504212 Delta-E= -0.000000025818 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.646975805504212 IErMin= 6 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 9.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-01-0.131D+00 0.297D+00-0.228D+00-0.871D+00 0.190D+01 Coeff: 0.333D-01-0.131D+00 0.297D+00-0.228D+00-0.871D+00 0.190D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=5.81D-05 DE=-2.58D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.646975786703706 Delta-E= -0.000000018801 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.646975786703706 IErMin= 7 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 5.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-02-0.172D-01 0.314D-01 0.544D-01-0.286D+00-0.236D+00 Coeff-Com: 0.145D+01 Coeff: 0.468D-02-0.172D-01 0.314D-01 0.544D-01-0.286D+00-0.236D+00 Coeff: 0.145D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=4.74D-05 DE=-1.88D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.646975776863769 Delta-E= -0.000000009840 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.646975776863769 IErMin= 8 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-04 0.570D-03-0.333D-02 0.291D-01 0.362D-01-0.402D+00 Coeff-Com: -0.708D-01 0.141D+01 Coeff: -0.597D-04 0.570D-03-0.333D-02 0.291D-01 0.362D-01-0.402D+00 Coeff: -0.708D-01 0.141D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=4.54D-05 DE=-9.84D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.646975770752533 Delta-E= -0.000000006111 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.646975770752533 IErMin= 9 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.648D-02 0.173D-01-0.482D-01 0.127D+00-0.526D-01 Coeff-Com: -0.425D+00 0.218D+00 0.117D+01 Coeff: 0.135D-02-0.648D-02 0.173D-01-0.482D-01 0.127D+00-0.526D-01 Coeff: -0.425D+00 0.218D+00 0.117D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.82D-05 DE=-6.11D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.646975768046104 Delta-E= -0.000000002706 Rises=F Damp=F DIIS: error= 9.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.646975768046104 IErMin=10 ErrMin= 9.11D-07 ErrMax= 9.11D-07 EMaxC= 1.00D-01 BMatC= 5.55D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-03-0.294D-02 0.659D-02-0.128D-01 0.283D-02 0.762D-01 Coeff-Com: -0.760D-02-0.469D+00-0.247D-01 0.143D+01 Coeff: 0.774D-03-0.294D-02 0.659D-02-0.128D-01 0.283D-02 0.762D-01 Coeff: -0.760D-02-0.469D+00-0.247D-01 0.143D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.96D-05 DE=-2.71D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.646975766028277 Delta-E= -0.000000002018 Rises=F Damp=F DIIS: error= 6.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.646975766028277 IErMin=11 ErrMin= 6.84D-07 ErrMax= 6.84D-07 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 5.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.770D-02 0.180D-01-0.365D-01 0.341D-01 0.507D-01 Coeff-Com: -0.244D-01-0.130D+00-0.316D+00 0.287D+00 0.112D+01 Coeff: 0.198D-02-0.770D-02 0.180D-01-0.365D-01 0.341D-01 0.507D-01 Coeff: -0.244D-01-0.130D+00-0.316D+00 0.287D+00 0.112D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.85D-05 DE=-2.02D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.646975765037155 Delta-E= -0.000000000991 Rises=F Damp=F DIIS: error= 5.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.646975765037155 IErMin=12 ErrMin= 5.21D-07 ErrMax= 5.21D-07 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-03-0.311D-02 0.940D-02-0.304D-01 0.359D-01 0.123D-01 Coeff-Com: 0.342D-02 0.245D-01-0.330D-01-0.566D+00-0.293D-01 0.158D+01 Coeff: 0.734D-03-0.311D-02 0.940D-02-0.304D-01 0.359D-01 0.123D-01 Coeff: 0.342D-02 0.245D-01-0.330D-01-0.566D+00-0.293D-01 0.158D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.33D-05 DE=-9.91D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.646975764206786 Delta-E= -0.000000000830 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.646975764206786 IErMin=13 ErrMin= 3.14D-07 ErrMax= 3.14D-07 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.705D-02 0.183D-01-0.361D-01 0.262D-01 0.152D-01 Coeff-Com: -0.623D-02-0.392D-02-0.270D-01-0.104D+00-0.273D+00 0.411D+00 Coeff-Com: 0.985D+00 Coeff: 0.176D-02-0.705D-02 0.183D-01-0.361D-01 0.262D-01 0.152D-01 Coeff: -0.623D-02-0.392D-02-0.270D-01-0.104D+00-0.273D+00 0.411D+00 Coeff: 0.985D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.04D-07 MaxDP=1.10D-05 DE=-8.30D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.646975763952696 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.646975763952696 IErMin=14 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-03-0.263D-02 0.585D-02-0.591D-02-0.505D-02 0.788D-02 Coeff-Com: 0.490D-02 0.395D-02 0.246D-01 0.335D-01-0.643D-01-0.426D+00 Coeff-Com: -0.118D-01 0.143D+01 Coeff: 0.711D-03-0.263D-02 0.585D-02-0.591D-02-0.505D-02 0.788D-02 Coeff: 0.490D-02 0.395D-02 0.246D-01 0.335D-01-0.643D-01-0.426D+00 Coeff: -0.118D-01 0.143D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=1.15D-05 DE=-2.54D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.646975763810474 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.646975763810474 IErMin=15 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 4.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-03-0.332D-02 0.753D-02-0.121D-01 0.534D-02 0.433D-02 Coeff-Com: -0.500D-02 0.551D-03 0.414D-02 0.114D-02-0.297D-01 0.789D-01 Coeff-Com: -0.299D+00 0.124D+00 0.112D+01 Coeff: 0.878D-03-0.332D-02 0.753D-02-0.121D-01 0.534D-02 0.433D-02 Coeff: -0.500D-02 0.551D-03 0.414D-02 0.114D-02-0.297D-01 0.789D-01 Coeff: -0.299D+00 0.124D+00 0.112D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=3.50D-06 DE=-1.42D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.646975763785918 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 7.07D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.646975763785918 IErMin=16 ErrMin= 7.07D-08 ErrMax= 7.07D-08 EMaxC= 1.00D-01 BMatC= 3.74D-13 BMatP= 2.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04 0.147D-04 0.446D-03-0.103D-02 0.174D-04 0.302D-02 Coeff-Com: -0.164D-03-0.789D-03 0.107D-02 0.123D-01 0.558D-02-0.111D-01 Coeff-Com: 0.330D-01-0.235D+00-0.155D+00 0.135D+01 Coeff: -0.279D-04 0.147D-04 0.446D-03-0.103D-02 0.174D-04 0.302D-02 Coeff: -0.164D-03-0.789D-03 0.107D-02 0.123D-01 0.558D-02-0.111D-01 Coeff: 0.330D-01-0.235D+00-0.155D+00 0.135D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.90D-06 DE=-2.46D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.646975763779096 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.646975763779096 IErMin=17 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 6.05D-14 BMatP= 3.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-04-0.182D-03 0.447D-03-0.162D-02 0.253D-02-0.331D-02 Coeff-Com: 0.431D-03 0.202D-02-0.418D-03 0.162D-02-0.853D-03 0.731D-02 Coeff-Com: -0.109D-01 0.254D-01 0.146D-01-0.417D+00 0.138D+01 Coeff: 0.493D-04-0.182D-03 0.447D-03-0.162D-02 0.253D-02-0.331D-02 Coeff: 0.431D-03 0.202D-02-0.418D-03 0.162D-02-0.853D-03 0.731D-02 Coeff: -0.109D-01 0.254D-01 0.146D-01-0.417D+00 0.138D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=3.86D-07 DE=-6.82D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.646975763780461 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= 0.646975763779096 IErMin=18 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 6.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.92D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.93D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.93D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.277D-03-0.595D-03 0.365D-03 0.125D-03-0.581D-03 0.653D-05 Coeff-Com: 0.131D-02-0.254D-04-0.112D-02 0.323D-02-0.140D-01 0.657D-02 Coeff-Com: 0.790D-01-0.627D+00 0.155D+01 Coeff: 0.277D-03-0.595D-03 0.365D-03 0.125D-03-0.581D-03 0.653D-05 Coeff: 0.131D-02-0.254D-04-0.112D-02 0.323D-02-0.140D-01 0.657D-02 Coeff: 0.790D-01-0.627D+00 0.155D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=2.19D-07 DE= 1.36D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.646975763778755 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.68D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.646975763778755 IErMin=16 ErrMin= 5.68D-09 ErrMax= 5.68D-09 EMaxC= 1.00D-01 BMatC= 2.21D-15 BMatP= 1.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.01D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.107D-03-0.260D-03 0.232D-03-0.554D-04-0.125D-03 0.225D-03 Coeff-Com: -0.294D-03-0.848D-03-0.299D-03 0.511D-02-0.158D-02-0.229D-01 Coeff-Com: 0.168D+00-0.740D+00 0.159D+01 Coeff: 0.107D-03-0.260D-03 0.232D-03-0.554D-04-0.125D-03 0.225D-03 Coeff: -0.294D-03-0.848D-03-0.299D-03 0.511D-02-0.158D-02-0.229D-01 Coeff: 0.168D+00-0.740D+00 0.159D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.27D-09 MaxDP=1.01D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=6.27D-09 MaxDP=1.01D-07 DE=-1.71D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.646975763779 A.U. after 20 cycles Convg = 0.6266D-08 -V/T = 1.0052 KE=-1.253813706460D+02 PE=-9.233732555290D+02 EE= 4.985811079624D+02 Leave Link 502 at Fri May 8 13:32:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:32:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 13:32:41 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 203.7897710056 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:32:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.731D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 13:32:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:32:42 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. 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= -230.907581834428 Leave Link 401 at Fri May 8 13:32:42 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:32:44 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.000001 UV -0.000001 TOTAL -230.570318 ITN= 1 MaxIt= 64 E= -230.5703161189 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703246021 DE=-8.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703244929 DE= 1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703248082 DE=-3.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703248119 DE=-3.69D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703594923 ( 4) 0.8761665 ( 6)-0.2440729 ( 20) 0.2001434 ( 47)-0.1482155 ( 24) 0.1051324 ( 5)-0.1044674 ( 37) 0.0994253 ( 22) 0.0985060 ( 58) 0.0809241 ( 21)-0.0775268 ( 137)-0.0771121 ( 7)-0.0758509 ( 113) 0.0726918 ( 71)-0.0671777 ( 70)-0.0651481 ( 106) 0.0562447 ( 76) 0.0516750 ( 19)-0.0472261 ( 1) 0.0464177 ( 45) 0.0433963 ( 26) 0.0401263 ( 99)-0.0352963 ( 32)-0.0319565 ( 107)-0.0317629 ( 28) 0.0312191 ( 39)-0.0299436 ( 66) 0.0289072 ( 154)-0.0259631 ( 166)-0.0254799 ( 125)-0.0244602 ( 56) 0.0244554 ( 72)-0.0232363 ( 63) 0.0231351 ( 68) 0.0222042 ( 149) 0.0221104 ( 108)-0.0209165 ( 52)-0.0204326 ( 103) 0.0196391 ( 173)-0.0182749 ( 132) 0.0173606 ( 124) 0.0171859 ( 150) 0.0168417 ( 86)-0.0166494 ( 49)-0.0164122 ( 102)-0.0162318 ( 109)-0.0154764 ( 25) 0.0149600 ( 168)-0.0145836 ( 77) 0.0144574 ( 123)-0.0138460 ( ( 2) EIGENVALUE -230.5703248164 ( 1) 0.8562396 ( 3)-0.2486321 ( 2) 0.2266055 ( 13)-0.1675007 ( 9)-0.1531194 ( 31)-0.1421082 ( 64) 0.1087522 ( 36) 0.0857386 ( 17) 0.0753379 ( 30)-0.0700917 ( 69)-0.0672289 ( 101)-0.0661412 ( 43)-0.0637221 ( 41) 0.0550471 ( 73) 0.0519882 ( 23) 0.0505517 ( 4)-0.0474962 ( 67) 0.0426796 ( 57)-0.0400993 ( 78)-0.0390431 ( 105)-0.0375856 ( 42)-0.0359723 ( 33) 0.0352117 ( 48)-0.0345483 ( 62)-0.0338543 ( 38)-0.0309688 ( 84) 0.0300180 ( 60)-0.0295135 ( 50)-0.0271752 ( 85) 0.0249070 ( 14)-0.0245845 ( 34)-0.0244425 ( 88) 0.0236813 ( 46) 0.0236800 ( 90)-0.0234989 ( 135) 0.0232796 ( 160) 0.0228409 ( 142)-0.0223265 ( 93) 0.0215319 ( 53)-0.0214978 ( 171) 0.0212577 ( 40)-0.0210119 ( 110) 0.0205469 ( 15)-0.0204547 ( 29)-0.0202962 ( 126)-0.0199874 ( 152) 0.0195905 ( 51)-0.0193750 ( 120)-0.0181821 ( 12)-0.0174732 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193823D+01 2 -0.648640D-03 0.183572D+01 3 -0.221503D-02 -0.254357D-01 0.174213D+01 4 0.671949D-01 0.110568D+00 0.416747D+00 0.260664D+00 5 -0.509560D-02 0.357765D+00 0.344463D-01 0.162062D-01 0.151416D+00 6 -0.630785D-03 0.107873D-01 -0.684329D-01 0.330312D-01 0.245264D-03 6 6 0.718421D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191877D+01 2 0.647453D-03 0.977500D+00 3 0.221411D-02 0.254363D-01 0.183303D+01 4 -0.671913D-01 -0.110556D+00 -0.416751D+00 0.103826D+01 5 0.509245D-02 -0.357755D+00 -0.344479D-01 -0.162082D-01 0.139101D+00 6 0.636927D-03 -0.107851D-01 0.684305D-01 -0.330349D-01 -0.245970D-03 6 6 0.933296D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192850D+01 2 -0.593603D-06 0.140661D+01 3 -0.457309D-06 0.305478D-06 0.178758D+01 4 0.178556D-05 0.602842D-05 -0.172820D-05 0.649464D+00 5 -0.157080D-05 0.485786D-05 -0.791556D-06 -0.101645D-05 0.145259D+00 6 0.307103D-05 0.112332D-05 -0.121687D-05 -0.186367D-05 -0.352708D-06 6 6 0.825858D-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 Fri May 8 13:34:57 2009, MaxMem= 157286400 cpu: 130.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:34:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:34:58 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0000347 Derivative Coupling 0.0009890348 0.0008122579 0.0028865747 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002707024 0.0002588988 0.0009514194 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0150991231 0.0122008839 0.0475704600 -0.0527808507 -0.0094030467 -0.0107559726 0.0407607160 -0.0033297376 -0.0406631405 0.0466997383 -0.0204396047 -0.0371201979 0.0021191970 -0.0073625696 0.0026412008 -0.0678443864 -0.0007145102 -0.0179345055 -0.0012079578 0.0091382529 -0.0007283239 0.0143280954 0.0198349365 0.0490781998 -0.0003985643 0.0034077517 0.0025102229 0.0019651523 -0.0044035127 0.0015640627 Unscaled Gradient Difference 0.0016411247 0.0000439241 -0.0012518472 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003807403 -0.0000664415 -0.0001067812 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0078945006 -0.0166192960 -0.0099567405 0.0413039936 0.0101534585 -0.0114096910 0.0222417078 0.0099831525 -0.0006992826 -0.0181753185 -0.0237280617 0.1145794799 0.0012402711 0.0120186211 -0.0050261092 -0.0436192361 -0.0730210752 -0.0547348699 0.0025327793 0.0089422088 -0.0024251967 -0.0226957553 0.1091777578 -0.0356342328 0.0099787106 -0.0141828109 0.0219761878 -0.0019620374 -0.0227014374 -0.0153109166 Gradient of iOther State -0.0002881135 -0.0000597622 0.0004164502 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000787036 0.0000795171 0.0000996625 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007325132 0.0021523078 0.0051348302 -0.0076722564 -0.0015708097 -0.0001638915 0.0022457329 -0.0010762847 -0.0038039763 0.0054564256 -0.0001881245 -0.0116617433 0.0000913422 -0.0015315243 0.0005986847 -0.0032345605 0.0052467302 0.0023283119 -0.0003037625 0.0002510174 0.0001127195 0.0032911551 -0.0057958647 0.0070400328 -0.0007336450 0.0013183438 -0.0013186033 0.0003364654 0.0011744539 0.0012175224 Gradient of iVec State. 0.0013530112 -0.0000158381 -0.0008353969 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003020368 0.0000130755 -0.0000071187 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0086270138 -0.0144669882 -0.0048219103 0.0336317372 0.0085826488 -0.0115735825 0.0244874407 0.0089068678 -0.0045032589 -0.0127188929 -0.0239161862 0.1029177366 0.0013316133 0.0104870968 -0.0044274245 -0.0468537967 -0.0677743451 -0.0524065580 0.0022290167 0.0091932262 -0.0023124771 -0.0194046002 0.1033818931 -0.0285941999 0.0092450656 -0.0128644671 0.0206575845 -0.0016255719 -0.0215269835 -0.0140933942 The angle between DerCp and UGrDif has cos=-0.076 and it is: 1.647 rad or : 94.37 degrees. The length**2 of DerCp is:0.0211 and GrDif is:0.0427 But the length of DerCp is:0.1452 and GrDif is:0.2067 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1452) and UGrDif(L=0.2067) is 94.37 degs Angle of Force (L=0.1915) and UGrDif(L=0.2067) is 4.01 degs Angle of Force (L=0.1915) and DerCp (L=0.1452) is 90.36 degs Projected Gradient of iVec State. -0.0002628663 -0.0001317681 0.0000604155 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000265839 0.0000508443 0.0000040657 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001025722 -0.0001582979 0.0000265929 0.0001475549 0.0000211134 0.0000194478 0.0000575453 -0.0000582276 -0.0000925650 -0.0001558372 0.0000147359 -0.0000786000 -0.0000164568 0.0000043278 -0.0000031063 -0.0000617812 0.0001190458 0.0000940399 -0.0000118830 0.0000418048 0.0000075890 0.0003515917 0.0001349881 -0.0000340274 0.0000129766 -0.0000056386 0.0000123142 0.0000151442 -0.0000329280 -0.0000161662 Projected Ivec Gradient: RMS= 0.00006 MAX= 0.00035 Leave Link 1003 at Fri May 8 13:35:51 2009, MaxMem= 157286400 cpu: 53.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.103381893 RMS 0.018957897 Leave Link 716 at Fri May 8 13:35:51 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 Fri May 8 13:35:52 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.446025339 ECS= 2.211416443 EG= 0.230220683 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.887662465 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 120.1720842998 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:35:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:35:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:35:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:35:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213731924333160 DIIS: error= 1.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213731924333160 IErMin= 1 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 6.42D-07 BMatP= 6.42D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.23D-05 MaxDP=2.98D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213729536410511 Delta-E= -0.000002387923 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213729536410511 IErMin= 2 ErrMin= 5.37D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 6.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D+00 0.156D+01 Coeff: -0.560D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=2.18D-04 DE=-2.39D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213728955076363 Delta-E= -0.000000581334 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213728955076363 IErMin= 3 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D+00-0.804D+00 0.156D+01 Coeff: 0.248D+00-0.804D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=5.61D-05 DE=-5.81D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213728925071180 Delta-E= -0.000000030005 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213728925071180 IErMin= 4 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 4.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.367D+00-0.813D+00 0.156D+01 Coeff: -0.110D+00 0.367D+00-0.813D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=1.67D-05 DE=-3.00D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213728923069368 Delta-E= -0.000000002002 Rises=F Damp=F DIIS: error= 9.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213728923069368 IErMin= 5 ErrMin= 9.15D-07 ErrMax= 9.15D-07 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.480D-01 0.128D+00-0.523D+00 0.143D+01 Coeff: 0.137D-01-0.480D-01 0.128D+00-0.523D+00 0.143D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.11D-05 DE=-2.00D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213728922426540 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213728922426540 IErMin= 6 ErrMin= 7.17D-07 ErrMax= 7.17D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.110D-01-0.525D-01 0.522D+00-0.225D+01 0.278D+01 Coeff: -0.254D-02 0.110D-01-0.525D-01 0.522D+00-0.225D+01 0.278D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=1.61D-05 DE=-6.43D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213728921716665 Delta-E= -0.000000000710 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213728921716665 IErMin= 7 ErrMin= 4.85D-07 ErrMax= 4.85D-07 EMaxC= 1.00D-01 BMatC= 9.08D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-02 0.128D-01-0.141D-01-0.214D+00 0.137D+01-0.276D+01 Coeff-Com: 0.261D+01 Coeff: -0.435D-02 0.128D-01-0.141D-01-0.214D+00 0.137D+01-0.276D+01 Coeff: 0.261D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=1.81D-05 DE=-7.10D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213728921234264 Delta-E= -0.000000000482 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213728921234264 IErMin= 8 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 9.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.532D-02-0.133D-01 0.620D-01-0.259D+00 0.747D+00 Coeff-Com: -0.147D+01 0.193D+01 Coeff: -0.150D-02 0.532D-02-0.133D-01 0.620D-01-0.259D+00 0.747D+00 Coeff: -0.147D+01 0.193D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=9.91D-06 DE=-4.82D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213728921119284 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213728921119284 IErMin= 9 ErrMin= 7.04D-08 ErrMax= 7.04D-08 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 2.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.394D-02 0.973D-02-0.264D-01 0.496D-01-0.277D-01 Coeff-Com: 0.105D+00-0.580D+00 0.147D+01 Coeff: 0.110D-02-0.394D-02 0.973D-02-0.264D-01 0.496D-01-0.277D-01 Coeff: 0.105D+00-0.580D+00 0.147D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=2.78D-06 DE=-1.15D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213728921108071 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213728921108071 IErMin=10 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 6.46D-14 BMatP= 5.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.329D-03 0.303D-03 0.219D-02-0.133D-01 0.139D-01 Coeff-Com: -0.428D-01 0.155D+00-0.562D+00 0.145D+01 Coeff: 0.133D-03-0.329D-03 0.303D-03 0.219D-02-0.133D-01 0.139D-01 Coeff: -0.428D-01 0.155D+00-0.562D+00 0.145D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=8.74D-07 DE=-1.12D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213728921107006 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213728921107006 IErMin=11 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 8.75D-15 BMatP= 6.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.116D-02 0.295D-02-0.799D-02 0.172D-01-0.134D-01 Coeff-Com: 0.232D-01-0.693D-01 0.230D+00-0.801D+00 0.162D+01 Coeff: 0.323D-03-0.116D-02 0.295D-02-0.799D-02 0.172D-01-0.134D-01 Coeff: 0.232D-01-0.693D-01 0.230D+00-0.801D+00 0.162D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=2.33D-07 DE=-1.07D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213728921106849 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.81D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213728921106849 IErMin=12 ErrMin= 4.81D-09 ErrMax= 4.81D-09 EMaxC= 1.00D-01 BMatC= 9.18D-16 BMatP= 8.75D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-04 0.314D-03-0.880D-03 0.248D-02-0.540D-02 0.443D-02 Coeff-Com: -0.729D-02 0.186D-01-0.794D-01 0.309D+00-0.880D+00 0.164D+01 Coeff: -0.817D-04 0.314D-03-0.880D-03 0.248D-02-0.540D-02 0.443D-02 Coeff: -0.729D-02 0.186D-01-0.794D-01 0.309D+00-0.880D+00 0.164D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=9.80D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213728921106821 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.68D-10 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213728921106821 IErMin=13 ErrMin= 7.68D-10 ErrMax= 7.68D-10 EMaxC= 1.00D-01 BMatC= 4.52D-17 BMatP= 9.18D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-04-0.182D-03 0.477D-03-0.123D-02 0.244D-02-0.172D-02 Coeff-Com: 0.270D-02-0.708D-02 0.327D-01-0.132D+00 0.388D+00-0.866D+00 Coeff-Com: 0.158D+01 Coeff: 0.496D-04-0.182D-03 0.477D-03-0.123D-02 0.244D-02-0.172D-02 Coeff: 0.270D-02-0.708D-02 0.327D-01-0.132D+00 0.388D+00-0.866D+00 Coeff: 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.69D-09 MaxDP=1.60D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=1.69D-09 MaxDP=1.60D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213728921107 A.U. after 14 cycles Convg = 0.1687D-08 -V/T = 1.0043 KE=-4.945089916770D+01 PE=-1.700116284443D+02 EE= 9.950417223327D+01 Leave Link 502 at Fri May 8 13:35:55 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 Fri May 8 13:35:55 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: 0.213728921107 ONIOM: gridpoint 2 method: high system: model energy: -230.570324816393 ONIOM: gridpoint 3 method: low system: real energy: 0.646975763779 ONIOM: extrapolated energy = -230.137077973721 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=0.1456) and UGrDif(L=0.2067) is 94.41 degs Angle of Force (L=0.1915) and UGrDif(L=0.2067) is 4.02 degs Angle of Force (L=0.1915) and DerCp (L=0.1456) is 90.39 degs Conical Intersection: SCoef= 0.00033546 EDif= -0.00003468 (' Scaled Projected Gradient of iVec State. ') -0.0001897891 -0.0000953556 0.0000434305 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000191390 0.0000367916 0.0000029317 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000916812 -0.0001505716 0.0000250783 0.0001625912 0.0000249113 0.0000145732 0.0000676111 -0.0000543250 -0.0000940022 -0.0001617856 0.0000046533 -0.0000337780 -0.0000158999 0.0000089306 -0.0000050436 -0.0000811775 0.0000897874 0.0000716132 -0.0000109033 0.0000456454 0.0000065972 0.0002705201 0.0001428963 -0.0000303330 0.0000169608 -0.0000112205 0.0000211850 0.0000144145 -0.0000421432 -0.0000222523 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:35:55 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 0.000189789 0.000095356 -0.000043431 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 -0.000019139 -0.000036792 -0.000002932 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000091681 0.000150572 -0.000025078 26 6 -0.000162591 -0.000024911 -0.000014573 27 6 -0.000067611 0.000054325 0.000094002 28 6 0.000161786 -0.000004653 0.000033778 29 1 0.000015900 -0.000008931 0.000005044 30 6 0.000081178 -0.000089787 -0.000071613 31 1 0.000010903 -0.000045645 -0.000006597 32 6 -0.000270520 -0.000142896 0.000030333 33 1 -0.000016961 0.000011221 -0.000021185 34 1 -0.000014414 0.000042143 0.000022252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270520 RMS 0.000051606 Leave Link 716 at Fri May 8 13:35:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149278 RMS 0.000016067 Search for a local minimum. Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Eigenvalues --- 0.00342 0.00480 0.00671 0.00841 0.00969 Eigenvalues --- 0.00990 0.01094 0.01372 0.01411 0.01526 Eigenvalues --- 0.01646 0.01978 0.02149 0.02252 0.02413 Eigenvalues --- 0.02750 0.03445 0.03759 0.03836 0.03953 Eigenvalues --- 0.04124 0.04202 0.04269 0.04860 0.05031 Eigenvalues --- 0.05117 0.05393 0.05715 0.05950 0.06130 Eigenvalues --- 0.06201 0.06439 0.06650 0.06789 0.06950 Eigenvalues --- 0.07146 0.07744 0.07960 0.07991 0.08293 Eigenvalues --- 0.08357 0.08375 0.09626 0.09859 0.10375 Eigenvalues --- 0.11299 0.11560 0.12095 0.12217 0.13492 Eigenvalues --- 0.15211 0.15292 0.15867 0.15902 0.16018 Eigenvalues --- 0.16543 0.17181 0.18262 0.19812 0.21193 Eigenvalues --- 0.22427 0.23284 0.23579 0.24850 0.26393 Eigenvalues --- 0.27722 0.28077 0.29634 0.30187 0.30690 Eigenvalues --- 0.31157 0.31257 0.31260 0.31263 0.31300 Eigenvalues --- 0.31302 0.31330 0.31332 0.31340 0.31340 Eigenvalues --- 0.31351 0.31367 0.31397 0.31440 0.31461 Eigenvalues --- 0.32300 0.33011 0.33845 0.35060 0.36444 Eigenvalues --- 0.36632 0.36724 0.36831 0.37518 0.44887 Eigenvalues --- 0.489881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 57.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075298 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.90502 -0.00001 0.00000 -0.00024 -0.00024 2.90478 R4 2.80864 -0.00015 0.00000 -0.00102 -0.00102 2.80762 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.76600 -0.00003 0.00000 -0.00045 -0.00045 2.76555 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.85004 -0.00002 0.00000 -0.00020 -0.00020 2.84984 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.13102 0.00001 0.00000 0.00003 0.00003 2.13105 R13 2.78635 0.00000 0.00000 -0.00046 -0.00046 2.78590 R14 3.40993 0.00002 0.00000 0.00108 0.00108 3.41101 R15 2.64370 0.00000 0.00000 -0.00005 -0.00005 2.64365 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.14342 0.00001 0.00000 -0.00009 -0.00009 2.14333 R18 2.81069 0.00000 0.00000 -0.00012 -0.00012 2.81056 R19 2.16340 0.00000 0.00000 -0.00020 -0.00020 2.16320 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.73612 -0.00001 0.00000 -0.00021 -0.00021 2.73591 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.78402 -0.00001 0.00000 -0.00015 -0.00015 2.78387 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.80360 -0.00002 0.00000 -0.00009 -0.00009 2.80351 R29 2.63538 0.00006 0.00000 0.00011 0.00011 2.63549 R30 2.63556 0.00003 0.00000 0.00016 0.00016 2.63572 R31 2.77124 -0.00009 0.00000 -0.00025 -0.00025 2.77099 R32 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R33 2.77099 -0.00003 0.00000 -0.00020 -0.00020 2.77079 R34 2.02930 0.00000 0.00000 -0.00001 -0.00001 2.02929 R35 2.74792 -0.00001 0.00000 -0.00019 -0.00019 2.74773 R36 2.03537 0.00001 0.00000 0.00005 0.00005 2.03541 R37 2.74791 0.00001 0.00000 0.00005 0.00005 2.74796 R38 2.03537 0.00001 0.00000 0.00002 0.00002 2.03539 A1 1.76264 0.00001 0.00000 -0.00022 -0.00022 1.76242 A2 1.90666 -0.00001 0.00000 -0.00014 -0.00014 1.90652 A3 2.07969 0.00000 0.00000 -0.00019 -0.00019 2.07950 A4 1.95051 -0.00002 0.00000 -0.00026 -0.00026 1.95025 A5 2.10623 -0.00001 0.00000 -0.00029 -0.00029 2.10594 A6 1.65690 0.00004 0.00000 0.00114 0.00114 1.65804 A7 1.81342 0.00000 0.00000 0.00007 0.00007 1.81349 A8 1.96803 0.00001 0.00000 0.00006 0.00006 1.96809 A9 1.92494 -0.00002 0.00000 -0.00029 -0.00029 1.92465 A10 1.88308 0.00000 0.00000 0.00005 0.00005 1.88313 A11 1.87334 0.00001 0.00000 0.00009 0.00009 1.87344 A12 1.98940 0.00000 0.00000 0.00003 0.00003 1.98943 A13 1.89056 0.00000 0.00000 0.00009 0.00009 1.89065 A14 1.96024 0.00001 0.00000 0.00004 0.00004 1.96028 A15 1.82871 -0.00002 0.00000 -0.00032 -0.00032 1.82839 A16 1.90628 0.00000 0.00000 0.00005 0.00005 1.90633 A17 1.88250 0.00000 0.00000 0.00007 0.00007 1.88258 A18 1.99105 0.00001 0.00000 0.00006 0.00006 1.99111 A19 1.77411 0.00000 0.00000 -0.00025 -0.00025 1.77386 A20 2.01245 0.00001 0.00000 0.00040 0.00040 2.01285 A21 2.01580 -0.00002 0.00000 -0.00057 -0.00057 2.01522 A22 1.49116 0.00001 0.00000 0.00068 0.00068 1.49184 A23 1.86380 0.00000 0.00000 0.00012 0.00012 1.86391 A24 1.83861 0.00000 0.00000 -0.00016 -0.00016 1.83844 A25 2.73313 -0.00001 0.00000 -0.00024 -0.00024 2.73289 A26 1.93555 0.00001 0.00000 0.00040 0.00040 1.93596 A27 1.59117 0.00000 0.00000 0.00027 0.00027 1.59144 A28 1.75016 0.00000 0.00000 -0.00005 -0.00005 1.75010 A29 1.92281 0.00000 0.00000 -0.00024 -0.00024 1.92257 A30 2.14256 -0.00001 0.00000 -0.00026 -0.00026 2.14229 A31 1.80855 0.00000 0.00000 -0.00001 -0.00001 1.80854 A32 1.71786 0.00000 0.00000 -0.00012 -0.00012 1.71774 A33 2.04130 0.00001 0.00000 0.00062 0.00062 2.04192 A34 2.67587 0.00000 0.00000 -0.00023 -0.00023 2.67564 A35 1.87221 0.00000 0.00000 -0.00006 -0.00006 1.87215 A36 1.89451 0.00000 0.00000 0.00009 0.00009 1.89460 A37 2.08690 0.00001 0.00000 -0.00007 -0.00007 2.08683 A38 1.86295 0.00000 0.00000 0.00001 0.00001 1.86296 A39 1.88539 0.00000 0.00000 -0.00004 -0.00004 1.88535 A40 1.85095 0.00000 0.00000 0.00007 0.00007 1.85103 A41 1.97690 0.00000 0.00000 0.00010 0.00010 1.97699 A42 1.97338 0.00001 0.00000 0.00009 0.00009 1.97347 A43 1.65518 -0.00001 0.00000 -0.00051 -0.00051 1.65466 A44 1.93397 0.00000 0.00000 0.00007 0.00007 1.93403 A45 2.00913 0.00000 0.00000 0.00015 0.00015 2.00928 A46 1.90022 0.00000 0.00000 0.00004 0.00004 1.90026 A47 1.91301 0.00000 0.00000 -0.00001 -0.00001 1.91301 A48 1.97930 0.00000 0.00000 -0.00003 -0.00003 1.97927 A49 1.81039 0.00000 0.00000 0.00010 0.00010 1.81049 A50 1.81519 0.00000 0.00000 -0.00002 -0.00002 1.81517 A51 2.00020 0.00000 0.00000 -0.00002 -0.00002 2.00018 A52 1.95081 0.00000 0.00000 -0.00003 -0.00003 1.95079 A53 2.15516 0.00000 0.00000 0.00004 0.00004 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Maximum Force 0.000149 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003145 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-6.565361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:35:57 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 -2.830872 0.490022 0.848812 2 1 0 -3.095149 0.601867 1.934543 3 1 0 -3.614805 -0.239550 0.512007 4 6 0 -2.980442 1.850162 0.148480 5 1 0 -3.322840 1.584391 -0.886353 6 1 0 -3.769405 2.495614 0.617586 7 6 0 -1.676138 2.501802 0.022452 8 1 0 -1.237378 2.614709 1.049271 9 1 0 -1.749358 3.511868 -0.461242 10 6 0 -0.825796 1.515507 -0.738080 11 1 0 -0.743121 2.013162 -1.739404 12 1 0 -1.297678 0.506448 -0.913690 13 6 0 0.560799 1.371935 -0.258384 14 1 0 0.715474 2.378495 0.210218 15 1 0 0.597643 0.658617 0.622657 16 6 0 1.733097 1.375373 -1.173656 17 1 0 1.495095 0.679961 -2.022761 18 1 0 1.837830 2.401456 -1.615869 19 6 0 3.040873 1.024973 -0.660807 20 1 0 3.879994 1.329002 -1.341109 21 1 0 3.218370 1.397708 0.382107 22 6 0 2.769858 -0.422154 -0.610079 23 1 0 2.964253 -0.877369 -1.617659 24 1 0 3.459000 -0.981179 0.078156 25 6 0 1.358802 -0.500609 -0.158753 26 6 0 0.303781 -0.870743 -0.992397 27 6 0 0.960228 -0.284705 1.160294 28 6 0 -1.031122 -0.811411 -0.388514 29 1 0 0.436077 -1.238665 -1.992542 30 6 0 -0.485836 -0.324491 1.399411 31 1 0 1.646571 -0.156831 1.976227 32 6 0 -1.407509 0.303157 0.466055 33 1 0 -1.763156 -1.555976 -0.652867 34 1 0 -0.857172 -0.747027 2.317931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122615 1.732523 0.000000 4 C 1.537145 2.182068 2.213925 0.000000 5 H 2.109615 2.995773 2.316769 1.121940 0.000000 6 H 2.226367 2.403180 2.741564 1.122110 1.814272 7 C 2.462425 3.046217 3.393097 1.463464 2.092653 8 H 2.663400 2.878637 3.753346 2.105761 3.026110 9 H 3.466621 4.002380 4.301191 2.156060 2.524228 10 C 2.755027 3.623205 3.524417 2.353823 2.502390 11 H 3.657529 4.584940 4.288372 2.931941 2.750725 12 H 2.336101 3.369339 2.821029 2.401139 2.294339 13 C 3.675198 4.332192 4.541591 3.596474 3.939813 14 H 4.068255 4.544288 5.069177 3.733999 4.259231 15 H 3.440100 3.919309 4.308558 3.800963 4.301669 16 C 5.069915 5.794064 5.835194 4.918427 5.068405 17 H 5.195768 6.061081 5.777684 5.110195 5.032089 18 H 5.614714 6.338630 6.421371 5.160679 5.275633 19 C 6.086256 6.675750 6.875504 6.131241 6.392234 20 H 7.108823 7.740235 7.878223 7.039607 7.221692 21 H 6.134740 6.550110 7.027786 6.219692 6.665678 22 C 5.859062 6.474723 6.485086 6.229349 6.420554 23 H 6.444898 7.177927 6.944516 6.774812 6.791363 24 H 6.505446 6.993503 7.125795 7.034760 7.314765 25 C 4.421527 5.043315 5.025419 4.944649 5.176330 26 C 3.881724 4.721047 4.244638 4.414866 4.380789 27 C 3.881966 4.222743 4.620957 4.594595 5.101662 28 C 2.542401 3.413819 2.795243 3.342481 3.352564 29 H 4.662039 5.592774 4.866276 5.079117 4.829364 30 C 2.542791 2.820111 3.253483 3.537938 4.113046 31 H 4.662293 4.802215 5.461947 5.364507 5.993435 32 C 1.485727 2.256948 2.273499 2.228945 2.671902 33 H 2.753392 3.622870 2.553137 3.704823 3.514119 34 H 2.753923 2.641031 3.335181 3.995020 4.667169 6 7 8 9 10 6 H 0.000000 7 C 2.176233 0.000000 8 H 2.571321 1.122326 0.000000 9 H 2.505440 1.122299 1.829936 0.000000 10 C 3.385746 1.508068 2.138286 2.216994 0.000000 11 H 3.866077 2.052663 2.895316 2.211860 1.121225 12 H 3.522929 2.236299 2.881253 3.072666 1.127702 13 C 4.558579 2.521776 2.547133 3.155517 1.474234 14 H 4.504864 2.402138 2.138560 2.794779 2.004877 15 H 4.737689 2.987919 2.715805 3.850233 2.147567 16 C 5.894151 3.784495 3.911660 4.147245 2.599480 17 H 6.163034 4.190313 4.543902 4.580886 2.781201 18 H 6.036412 3.878419 4.074967 3.928625 2.941143 19 C 7.083570 4.989795 4.873916 5.400998 3.898426 20 H 7.981903 5.839979 5.792621 6.101530 4.747935 21 H 7.077418 5.030366 4.666893 5.464360 4.198092 22 C 7.265156 5.358777 5.294707 5.993496 4.086519 23 H 7.855921 5.970091 6.079542 6.543763 4.567711 24 H 8.039211 6.205151 5.994117 6.899667 5.025849 25 C 5.989871 4.272957 4.231392 5.084498 3.028665 26 C 5.524061 4.040304 4.323419 4.868755 2.652321 27 C 5.513087 4.001216 3.639835 4.938137 3.167723 28 C 4.409858 3.400341 3.721299 4.383137 2.361970 29 H 6.200298 4.744760 5.186672 5.448721 3.278942 30 C 4.398417 3.361662 3.053901 4.447041 2.840781 31 H 6.181761 4.682517 4.105831 5.561739 4.034449 32 C 3.226202 2.258978 2.390053 3.357464 1.805027 33 H 4.696218 4.114509 4.535232 5.071484 3.212462 34 H 4.678354 4.061381 3.613215 5.163137 3.802531 11 12 13 14 15 11 H 0.000000 12 H 1.805416 0.000000 13 C 2.074801 2.152308 0.000000 14 H 2.462112 2.969935 1.121016 0.000000 15 H 3.035091 2.444537 1.134202 1.772561 0.000000 16 C 2.618875 3.163575 1.487285 1.989201 2.242707 17 H 2.620559 3.009938 2.112999 2.911876 2.793584 18 H 2.612919 3.730352 2.129199 2.143550 3.096215 19 C 4.056908 4.376739 2.536355 2.828107 2.784038 20 H 4.690406 5.259997 3.491589 3.677260 3.883248 21 H 4.535747 4.782063 2.733785 2.693692 2.733556 22 C 4.421217 4.183220 2.867471 3.568896 2.721437 23 H 4.702618 4.535921 3.561403 4.358761 3.602653 24 H 5.470597 5.081612 3.748330 4.339560 3.342570 25 C 3.638074 2.939554 2.037930 2.973088 1.591781 26 C 3.157679 2.113651 2.373697 3.489029 2.243590 27 C 4.073063 3.166302 2.217352 2.838166 1.144718 28 C 3.144211 1.443473 2.705207 3.685727 2.415849 29 H 3.468280 2.686121 3.136573 4.244298 3.234973 30 C 3.922114 2.588433 2.592603 3.188018 1.656435 31 H 4.921932 4.178536 2.917108 3.227013 1.896670 32 C 2.868724 1.398959 2.354003 2.979855 2.042428 33 H 3.867788 2.130326 3.758862 4.729544 3.479189 34 H 4.908525 3.494083 3.624644 4.084673 2.639370 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.801825 0.000000 19 C 1.447781 2.088870 2.062561 0.000000 20 H 2.153917 2.563912 2.322947 1.122215 0.000000 21 H 2.151031 3.044376 2.627795 1.121654 1.847143 22 C 2.150254 2.198942 3.138959 1.473160 2.198489 23 H 2.605327 2.178947 3.466919 2.130808 2.404815 24 H 3.177909 3.321169 4.115839 2.178427 2.743808 25 C 2.165509 2.210622 3.282474 2.325688 3.331944 26 C 2.668489 2.210331 3.667330 3.345947 4.213048 27 C 2.966565 3.368754 3.961405 3.059535 4.169665 28 C 3.611008 3.358084 4.478817 4.475220 5.441311 29 H 3.030846 2.191702 3.918836 3.698991 4.344864 30 C 3.799194 4.079740 4.682107 4.301538 5.413405 31 H 3.503841 4.088407 4.414133 3.208534 4.266215 32 C 3.701581 3.842043 4.389703 4.645313 5.681187 33 H 4.592147 4.182371 5.436519 5.453445 6.375102 34 H 4.837897 5.139169 5.714085 5.216092 6.335551 21 22 23 24 25 21 H 0.000000 22 C 2.120731 0.000000 23 H 3.039674 1.122598 0.000000 24 H 2.410268 1.122984 1.769559 0.000000 25 C 2.711850 1.483553 2.201779 2.167465 0.000000 26 C 3.940807 2.535534 2.732967 3.333719 1.394643 27 C 2.921523 2.535326 3.476261 2.810687 1.394762 28 C 4.851005 3.827278 4.180690 4.517499 2.420976 29 H 4.508944 2.832742 2.581230 3.673167 2.181497 30 C 4.209753 3.827157 4.616438 4.211732 2.421070 31 H 2.725503 2.832164 3.895058 2.750840 2.181544 32 C 4.754350 4.374304 4.984758 5.048058 2.947694 33 H 5.883114 4.672858 4.872344 5.304310 3.332352 34 H 4.995733 4.672701 5.487180 4.868342 3.332450 26 27 28 29 30 26 C 0.000000 27 C 2.325605 0.000000 28 C 1.466343 2.577150 0.000000 29 H 1.073853 3.335438 2.215429 0.000000 30 C 2.577330 1.466240 1.931607 3.631939 0.000000 31 H 3.335488 1.073856 3.631875 4.287982 2.215397 32 C 2.536462 2.536479 1.454035 3.438128 1.454159 33 H 2.203873 3.510057 1.077095 2.594618 2.712923 34 H 3.510183 2.203816 2.712793 4.527072 1.077082 31 32 33 34 31 H 0.000000 32 C 3.437967 0.000000 33 H 4.527249 2.198829 0.000000 34 H 2.594961 2.198909 3.209493 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917415 0.6213495 0.5343752 Leave Link 202 at Fri May 8 13:35:59 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 13:35:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 467.820945875 ECS= 6.277608635 EG= 0.737680287 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.836234797 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.8442640402 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:35:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:35:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:36:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:36:00 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.647225683627198 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.647225683627198 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.06D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.49D-05 MaxDP=2.59D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.647222077974561 Delta-E= -0.000003605653 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.647222077974561 IErMin= 2 ErrMin= 4.64D-05 ErrMax= 4.64D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D+00 0.149D+01 Coeff: -0.491D+00 0.149D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=1.69D-04 DE=-3.61D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.647221273052423 Delta-E= -0.000000804922 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.647221273052423 IErMin= 3 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 7.68D-09 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D+00-0.716D+00 0.152D+01 Coeff: 0.194D+00-0.716D+00 0.152D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=8.04D-05 DE=-8.05D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.647221196968303 Delta-E= -0.000000076084 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.647221196968303 IErMin= 4 ErrMin= 3.72D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 7.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-01 0.283D+00-0.781D+00 0.157D+01 Coeff: -0.717D-01 0.283D+00-0.781D+00 0.157D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=6.12D-05 DE=-7.61D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.647221173156595 Delta-E= -0.000000023812 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.647221173156595 IErMin= 5 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 6.97D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-01-0.793D-01 0.258D+00-0.106D+01 0.186D+01 Coeff: 0.193D-01-0.793D-01 0.258D+00-0.106D+01 0.186D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=5.81D-05 DE=-2.38D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.647221154099043 Delta-E= -0.000000019058 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.647221154099043 IErMin= 6 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 4.62D-10 BMatP= 6.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01-0.833D-01 0.188D+00-0.143D+00-0.720D+00 0.174D+01 Coeff: 0.226D-01-0.833D-01 0.188D+00-0.143D+00-0.720D+00 0.174D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=5.31D-05 DE=-1.91D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.647221139610338 Delta-E= -0.000000014489 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.647221139610338 IErMin= 7 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 4.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01-0.393D-01 0.880D-01-0.221D-01-0.343D+00-0.283D+00 Coeff-Com: 0.159D+01 Coeff: 0.108D-01-0.393D-01 0.880D-01-0.221D-01-0.343D+00-0.283D+00 Coeff: 0.159D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=5.83D-05 DE=-1.45D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.647221127930720 Delta-E= -0.000000011680 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.647221127930720 IErMin= 8 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 3.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.881D-02 0.217D-01 0.884D-02 0.231D-01-0.563D+00 Coeff-Com: 0.176D+00 0.134D+01 Coeff: 0.251D-02-0.881D-02 0.217D-01 0.884D-02 0.231D-01-0.563D+00 Coeff: 0.176D+00 0.134D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=5.40D-05 DE=-1.17D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.647221120319728 Delta-E= -0.000000007611 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.647221120319728 IErMin= 9 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-03-0.283D-02 0.535D-02 0.919D-02 0.320D-01-0.186D-02 Coeff-Com: -0.558D+00 0.218D+00 0.130D+01 Coeff: 0.752D-03-0.283D-02 0.535D-02 0.919D-02 0.320D-01-0.186D-02 Coeff: -0.558D+00 0.218D+00 0.130D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=4.81D-05 DE=-7.61D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.647221115857064 Delta-E= -0.000000004463 Rises=F Damp=F DIIS: error= 8.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.647221115857064 IErMin=10 ErrMin= 8.74D-07 ErrMax= 8.74D-07 EMaxC= 1.00D-01 BMatC= 7.31D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.111D-03 0.418D-02-0.375D-01 0.110D+00-0.611D-01 Coeff-Com: 0.341D-01-0.547D+00 0.243D+00 0.125D+01 Coeff: -0.193D-03 0.111D-03 0.418D-02-0.375D-01 0.110D+00-0.611D-01 Coeff: 0.341D-01-0.547D+00 0.243D+00 0.125D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=3.68D-05 DE=-4.46D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.647221113755904 Delta-E= -0.000000002101 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.647221113755904 IErMin=11 ErrMin= 5.53D-07 ErrMax= 5.53D-07 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 7.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.408D-02 0.109D-01-0.289D-01 0.370D-01 0.411D-01 Coeff-Com: 0.200D-02-0.855D-01-0.377D+00 0.202D+00 0.120D+01 Coeff: 0.107D-02-0.408D-02 0.109D-01-0.289D-01 0.370D-01 0.411D-01 Coeff: 0.200D-02-0.855D-01-0.377D+00 0.202D+00 0.120D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=2.35D-05 DE=-2.10D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.647221112960096 Delta-E= -0.000000000796 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.647221112960096 IErMin=12 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-03-0.193D-02 0.358D-02-0.607D-02 0.899D-02 0.136D-01 Coeff-Com: 0.235D-01-0.203D-01-0.425D-01-0.293D+00 0.984D-01 0.121D+01 Coeff: 0.533D-03-0.193D-02 0.358D-02-0.607D-02 0.899D-02 0.136D-01 Coeff: 0.235D-01-0.203D-01-0.425D-01-0.293D+00 0.984D-01 0.121D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=1.39D-05 DE=-7.96D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.647221112694979 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.647221112694979 IErMin=13 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-03 0.234D-02-0.347D-02-0.428D-02 0.117D-01 0.843D-02 Coeff-Com: 0.375D-02-0.672D-02-0.625D-02 0.158D-01-0.231D+00-0.479D-01 Coeff-Com: 0.126D+01 Coeff: -0.761D-03 0.234D-02-0.347D-02-0.428D-02 0.117D-01 0.843D-02 Coeff: 0.375D-02-0.672D-02-0.625D-02 0.158D-01-0.231D+00-0.479D-01 Coeff: 0.126D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=5.70D-06 DE=-2.65D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.647221112619491 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.647221112619491 IErMin=14 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 4.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.603D-03-0.180D-02 0.399D-02-0.509D-02-0.330D-02 Coeff-Com: 0.558D-02 0.120D-01-0.172D-02-0.477D-02 0.438D-01-0.153D+00 Coeff-Com: -0.314D+00 0.142D+01 Coeff: -0.111D-03 0.603D-03-0.180D-02 0.399D-02-0.509D-02-0.330D-02 Coeff: 0.558D-02 0.120D-01-0.172D-02-0.477D-02 0.438D-01-0.153D+00 Coeff: -0.314D+00 0.142D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=2.59D-06 DE=-7.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.647221112595275 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 7.27D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.647221112595275 IErMin=15 ErrMin= 7.27D-08 ErrMax= 7.27D-08 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03 0.875D-03-0.170D-02 0.151D-02 0.159D-03-0.943D-03 Coeff-Com: 0.144D-03-0.552D-02 0.340D-02 0.595D-02-0.102D-01 0.418D-01 Coeff-Com: 0.170D-01-0.696D+00 0.164D+01 Coeff: -0.260D-03 0.875D-03-0.170D-02 0.151D-02 0.159D-03-0.943D-03 Coeff: 0.144D-03-0.552D-02 0.340D-02 0.595D-02-0.102D-01 0.418D-01 Coeff: 0.170D-01-0.696D+00 0.164D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.58D-06 DE=-2.42D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.647221112586067 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.647221112586067 IErMin=16 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 4.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.533D-03-0.154D-02 0.406D-02-0.391D-02-0.326D-03 Coeff-Com: 0.837D-03 0.591D-03-0.258D-02-0.789D-03-0.686D-03-0.125D-01 Coeff-Com: 0.934D-02 0.177D+00-0.108D+01 0.191D+01 Coeff: -0.132D-03 0.533D-03-0.154D-02 0.406D-02-0.391D-02-0.326D-03 Coeff: 0.837D-03 0.591D-03-0.258D-02-0.789D-03-0.686D-03-0.125D-01 Coeff: 0.934D-02 0.177D+00-0.108D+01 0.191D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.54D-06 DE=-9.21D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.647221112580951 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.647221112580951 IErMin=17 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 5.48D-14 BMatP= 1.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.20D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.22D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.925D-04 0.843D-03-0.115D-02-0.815D-03 0.143D-02 0.168D-03 Coeff-Com: -0.792D-03-0.264D-03 0.295D-02 0.119D-02-0.986D-03 0.149D-01 Coeff-Com: -0.293D-01-0.397D+00 0.141D+01 Coeff: -0.925D-04 0.843D-03-0.115D-02-0.815D-03 0.143D-02 0.168D-03 Coeff: -0.792D-03-0.264D-03 0.295D-02 0.119D-02-0.986D-03 0.149D-01 Coeff: -0.293D-01-0.397D+00 0.141D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=6.50D-07 DE=-5.12D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.647221112579814 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 18 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.647221112579814 IErMin=16 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 5.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.46D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.408D-04-0.471D-03 0.101D-02-0.985D-03 0.569D-03-0.129D-03 Coeff-Com: 0.180D-04 0.167D-03 0.291D-03 0.936D-03 0.117D-02 0.329D-01 Coeff-Com: -0.959D-01-0.437D+00 0.150D+01 Coeff: 0.408D-04-0.471D-03 0.101D-02-0.985D-03 0.569D-03-0.129D-03 Coeff: 0.180D-04 0.167D-03 0.291D-03 0.936D-03 0.117D-02 0.329D-01 Coeff: -0.959D-01-0.437D+00 0.150D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=3.68D-07 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.647221112579473 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.09D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.647221112579473 IErMin=16 ErrMin= 7.09D-09 ErrMax= 7.09D-09 EMaxC= 1.00D-01 BMatC= 4.65D-15 BMatP= 1.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.40D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.178D-03-0.639D-03 0.689D-03 0.445D-03-0.463D-03-0.565D-03 Coeff-Com: 0.103D-02 0.230D-03-0.147D-02 0.131D-02 0.177D-01 0.299D-02 Coeff-Com: -0.119D-01-0.523D+00 0.151D+01 Coeff: 0.178D-03-0.639D-03 0.689D-03 0.445D-03-0.463D-03-0.565D-03 Coeff: 0.103D-02 0.230D-03-0.147D-02 0.131D-02 0.177D-01 0.299D-02 Coeff: -0.119D-01-0.523D+00 0.151D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=1.05D-07 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=9.07D-09 MaxDP=1.05D-07 DE=-3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.647221112579 A.U. after 20 cycles Convg = 0.9070D-08 -V/T = 1.0052 KE=-1.253821575278D+02 PE=-9.234174179247D+02 EE= 4.986025325249D+02 Leave Link 502 at Fri May 8 13:36:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:36:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 13:36:00 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 203.7977609917 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:36:00 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 Fri May 8 13:36:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:36:01 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= -230.907629660160 Leave Link 401 at Fri May 8 13:36:01 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:36:03 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.570336 ITN= 1 MaxIt= 64 E= -230.5703349866 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703410303 DE=-6.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703419444 DE=-9.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703423992 DE=-4.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703426308 DE=-2.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5703427641 DE=-1.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5703428429 DE=-7.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5703428864 DE=-4.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5703429108 DE=-2.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5703429235 DE=-1.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5703429298 DE=-6.34D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703638704 ( 4) 0.7639655 ( 1) 0.4218363 ( 6)-0.2128581 ( 20) 0.1744143 ( 47)-0.1291968 ( 3)-0.1224944 ( 2) 0.1116910 ( 24) 0.0917108 ( 5)-0.0910744 ( 37) 0.0866494 ( 22) 0.0858069 ( 13)-0.0824494 ( 9)-0.0753493 ( 58) 0.0705320 ( 31)-0.0699685 ( 21)-0.0676244 ( 137)-0.0672105 ( 7)-0.0661318 ( 113) 0.0634102 ( 71)-0.0585728 ( 70)-0.0568232 ( 64) 0.0535446 ( 106) 0.0490328 ( 76) 0.0451194 ( 36) 0.0422724 ( 19)-0.0411923 ( 45) 0.0378323 ( 17) 0.0370854 ( 26) 0.0349930 ( 30)-0.0345470 ( 69)-0.0331152 ( 101)-0.0325781 ( 43)-0.0314055 ( 99)-0.0307905 ( 32)-0.0278624 ( 107)-0.0277087 ( 28) 0.0272336 ( 41) 0.0271209 ( 39)-0.0261221 ( 73) 0.0256396 ( 66) 0.0252054 ( 23) 0.0248600 ( 154)-0.0226440 ( 166)-0.0222055 ( 56) 0.0213383 ( 125)-0.0213196 ( 67) 0.0210110 ( 72)-0.0202631 ( 63) 0.0201695 ( 57)-0.0197646 ( ( 2) EIGENVALUE -230.5703429325 ( 1) 0.7465733 ( 4)-0.4316482 ( 3)-0.2168313 ( 2) 0.1976723 ( 13)-0.1460042 ( 9)-0.1334154 ( 31)-0.1238321 ( 6) 0.1202939 ( 20)-0.0985033 ( 64) 0.0948082 ( 36) 0.0747879 ( 47) 0.0730066 ( 17) 0.0656516 ( 30)-0.0611108 ( 69)-0.0586261 ( 101)-0.0576563 ( 43)-0.0555852 ( 24)-0.0517932 ( 5) 0.0514386 ( 37)-0.0489631 ( 22)-0.0484895 ( 41) 0.0479705 ( 73) 0.0453655 ( 23) 0.0440327 ( 58)-0.0398613 ( 21) 0.0382132 ( 137) 0.0379746 ( 7) 0.0373474 ( 67) 0.0371908 ( 113)-0.0358268 ( 57)-0.0349795 ( 78)-0.0340097 ( 71) 0.0330949 ( 105)-0.0327712 ( 70) 0.0321046 ( 42)-0.0313914 ( 33) 0.0307234 ( 48)-0.0301235 ( 62)-0.0294776 ( 106)-0.0277177 ( 38)-0.0270169 ( 84) 0.0261581 ( 60)-0.0257388 ( 76)-0.0254921 ( 50)-0.0237010 ( 19) 0.0232824 ( 85) 0.0217428 ( 14)-0.0214441 ( 45)-0.0213574 ( 34)-0.0213072 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193356D+01 2 -0.524317D-02 0.162946D+01 3 -0.116682D-02 -0.201787D+00 0.176390D+01 4 0.348805D-01 0.876123D+00 0.216377D+00 0.447724D+00 5 -0.402175D-01 0.185659D+00 0.272959D+00 0.128168D+00 0.148330D+00 6 -0.326806D-03 0.854398D-01 -0.355514D-01 0.171801D-01 0.199345D-02 6 6 0.770279D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192346D+01 2 0.524323D-02 0.118395D+01 3 0.116683D-02 0.201787D+00 0.181115D+01 4 -0.348806D-01 -0.876122D+00 -0.216378D+00 0.851324D+00 5 0.402175D-01 -0.185659D+00 -0.272959D+00 -0.128168D+00 0.141944D+00 6 0.326837D-03 -0.854398D-01 0.355512D-01 -0.171801D-01 -0.199351D-02 6 6 0.881774D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192851D+01 2 0.281130D-07 0.140670D+01 3 0.563878D-08 0.274769D-08 0.178752D+01 4 -0.218651D-07 0.101009D-06 -0.340061D-06 0.649524D+00 5 0.163245D-08 0.726059D-07 -0.517722D-07 -0.318686D-07 0.145137D+00 6 0.152638D-07 0.449785D-08 -0.831248D-07 -0.452269D-07 -0.314130D-07 6 6 0.826026D-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 Fri May 8 13:38:26 2009, MaxMem= 157286400 cpu: 139.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:38:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:38:26 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 34. State 2 State 1 Energy difference= -0.0000209 Derivative Coupling 0.0012562573 0.0005225572 0.0012405421 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000124742 0.0001230180 0.0005341085 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0122807686 0.0008034659 0.0248403573 -0.0155305858 -0.0016608553 -0.0110638148 0.0335409829 0.0019919672 -0.0249204740 0.0210711365 -0.0218288326 0.0231458267 0.0017789351 0.0003196739 -0.0003999276 -0.0584567083 -0.0295218864 -0.0326452074 0.0002698020 0.0090896122 -0.0013998365 -0.0003592679 0.0554445013 0.0155465377 0.0037262173 -0.0035833668 0.0102620169 0.0004099882 -0.0116998546 -0.0051401290 Unscaled Gradient Difference -0.0005724646 -0.0012467163 -0.0053419525 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006595664 -0.0004625483 -0.0015726654 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0192628756 -0.0294263686 -0.0817410094 0.1090324460 0.0211991444 0.0101977477 -0.0513923775 0.0113047007 0.0643220806 -0.0853400375 0.0180546977 0.1285187124 -0.0026418163 0.0189960829 -0.0072495250 0.0815520535 -0.0430987128 -0.0047010758 0.0034665637 -0.0091307482 -0.0003167061 -0.0365339654 0.0345698304 -0.0996587258 0.0066771817 -0.0140151708 0.0093023150 -0.0043251417 -0.0067441910 -0.0117591955 Gradient of iOther State 0.0010890477 0.0006585441 0.0023831829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002049487 0.0002298775 0.0008506438 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0143801525 0.0087127963 0.0409400164 -0.0416721577 -0.0070996514 -0.0109661910 0.0389710330 -0.0017488197 -0.0362057220 0.0391893422 -0.0210728230 -0.0185587018 0.0020390105 -0.0050286410 0.0017131373 -0.0657205088 -0.0097957816 -0.0227614418 -0.0007605450 0.0092901002 -0.0009520902 0.0098818997 0.0313791289 0.0391057532 0.0008938792 0.0012421304 0.0049861332 0.0015038979 -0.0067668608 -0.0005347200 Gradient of iVec State. 0.0005165831 -0.0005881722 -0.0029587697 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004546177 -0.0002326707 -0.0007220216 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0048827230 -0.0207135723 -0.0408009930 0.0673602884 0.0140994930 -0.0007684433 -0.0124213445 0.0095558809 0.0281163586 -0.0461506953 -0.0030181253 0.1099600106 -0.0006028058 0.0139674419 -0.0055363877 0.0158315447 -0.0528944944 -0.0274625176 0.0027060187 0.0001593520 -0.0012687963 -0.0266520656 0.0659489593 -0.0605529726 0.0075710609 -0.0127730404 0.0142884481 -0.0028212438 -0.0135110518 -0.0122939155 The angle between DerCp and UGrDif has cos=-0.299 and it is: 1.875 rad or :107.42 degrees. The length**2 of DerCp is:0.0134 and GrDif is:0.0735 But the length of DerCp is:0.1158 and GrDif is:0.2710 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1158) and UGrDif(L=0.2710) is 107.42 degs Angle of Force (L=0.1888) and UGrDif(L=0.2710) is 25.56 degs Angle of Force (L=0.1888) and DerCp (L=0.1158) is 81.87 degs Projected Gradient of iVec State. 0.0000037920 -0.0000723922 -0.0000122422 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000129632 0.0000109547 0.0000208575 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000163751 -0.0000347208 -0.0000348734 -0.0000008769 0.0000002739 0.0000205122 -0.0000109269 -0.0000852308 0.0000009805 -0.0000027814 0.0000314906 -0.0000147593 -0.0000052460 -0.0000000756 -0.0000009278 -0.0000027239 0.0000355408 0.0000147056 0.0000011338 0.0000552553 -0.0000073457 0.0000222922 0.0000638133 0.0000204311 -0.0000041238 0.0000012018 -0.0000051453 0.0000028727 -0.0000061111 -0.0000021932 Projected Ivec Gradient: RMS= 0.00002 MAX= 0.00009 Leave Link 1003 at Fri May 8 13:39:19 2009, MaxMem= 157286400 cpu: 53.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.109960011 RMS 0.018698104 Leave Link 716 at Fri May 8 13:39:19 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:39:20 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.448240134 ECS= 2.211721091 EG= 0.230223662 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.890184887 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 120.1746067221 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:39:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:39:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:39:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:39:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213651286625989 DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213651286625989 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 3.83D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.21D-05 MaxDP=2.51D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213649779810595 Delta-E= -0.000001506815 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213649779810595 IErMin= 2 ErrMin= 4.50D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 3.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D+00 0.160D+01 Coeff: -0.598D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=1.88D-04 DE=-1.51D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213649371681854 Delta-E= -0.000000408129 Rises=F Damp=F DIIS: error= 8.60D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213649371681854 IErMin= 3 ErrMin= 8.60D-06 ErrMax= 8.60D-06 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 6.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D+00-0.870D+00 0.159D+01 Coeff: 0.278D+00-0.870D+00 0.159D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.07D-06 MaxDP=5.04D-05 DE=-4.08D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213649348857928 Delta-E= -0.000000022824 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213649348857928 IErMin= 4 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D+00 0.430D+00-0.895D+00 0.160D+01 Coeff: -0.134D+00 0.430D+00-0.895D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=8.22D-06 DE=-2.28D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213649347750192 Delta-E= -0.000000001108 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213649347750192 IErMin= 5 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-01-0.782D-01 0.176D+00-0.525D+00 0.140D+01 Coeff: 0.238D-01-0.782D-01 0.176D+00-0.525D+00 0.140D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=3.76D-06 DE=-1.11D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213649347600040 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213649347600040 IErMin= 6 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.119D-01-0.354D-01 0.226D+00-0.109D+01 0.189D+01 Coeff: -0.334D-02 0.119D-01-0.354D-01 0.226D+00-0.109D+01 0.189D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.38D-07 MaxDP=3.82D-06 DE=-1.50D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213649347518228 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213649347518228 IErMin= 7 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 3.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.348D-02 0.374D-02-0.160D+00 0.102D+01-0.241D+01 Coeff-Com: 0.255D+01 Coeff: -0.151D-02 0.348D-02 0.374D-02-0.160D+00 0.102D+01-0.241D+01 Coeff: 0.255D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.43D-07 MaxDP=4.68D-06 DE=-8.18D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213649347451593 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213649347451593 IErMin= 8 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-02-0.145D-01 0.247D-01 0.371D-01-0.515D+00 0.159D+01 Coeff-Com: -0.289D+01 0.276D+01 Coeff: 0.463D-02-0.145D-01 0.247D-01 0.371D-01-0.515D+00 0.159D+01 Coeff: -0.289D+01 0.276D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=5.73D-06 DE=-6.66D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213649347406019 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 6.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213649347406019 IErMin= 9 ErrMin= 6.30D-08 ErrMax= 6.30D-08 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 8.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.619D-02-0.120D-01 0.225D-01-0.311D-01-0.503D-01 Coeff-Com: 0.528D+00-0.129D+01 0.183D+01 Coeff: -0.196D-02 0.619D-02-0.120D-01 0.225D-01-0.311D-01-0.503D-01 Coeff: 0.528D+00-0.129D+01 0.183D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=2.91D-06 DE=-4.56D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213649347397606 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213649347397606 IErMin=10 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 2.94D-14 BMatP= 2.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-03-0.218D-02 0.487D-02-0.122D-01 0.207D-01 0.849D-02 Coeff-Com: -0.101D+00 0.199D+00-0.496D+00 0.138D+01 Coeff: 0.662D-03-0.218D-02 0.487D-02-0.122D-01 0.207D-01 0.849D-02 Coeff: -0.101D+00 0.199D+00-0.496D+00 0.138D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=7.12D-07 DE=-8.41D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213649347397094 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.29D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213649347397094 IErMin=11 ErrMin= 5.29D-09 ErrMax= 5.29D-09 EMaxC= 1.00D-01 BMatC= 2.88D-15 BMatP= 2.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-04 0.266D-03-0.659D-03 0.127D-02 0.372D-02-0.257D-01 Coeff-Com: 0.417D-01-0.347D-01 0.934D-01-0.466D+00 0.139D+01 Coeff: -0.798D-04 0.266D-03-0.659D-03 0.127D-02 0.372D-02-0.257D-01 Coeff: 0.417D-01-0.347D-01 0.934D-01-0.466D+00 0.139D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.06D-07 DE=-5.12D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213649347397066 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.12D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213649347397066 IErMin=12 ErrMin= 2.12D-09 ErrMax= 2.12D-09 EMaxC= 1.00D-01 BMatC= 2.71D-16 BMatP= 2.88D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.360D-03 0.772D-03-0.142D-02-0.373D-03 0.937D-02 Coeff-Com: -0.134D-01 0.102D-01-0.402D-01 0.177D+00-0.665D+00 0.152D+01 Coeff: 0.112D-03-0.360D-03 0.772D-03-0.142D-02-0.373D-03 0.937D-02 Coeff: -0.134D-01 0.102D-01-0.402D-01 0.177D+00-0.665D+00 0.152D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=3.38D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.01D-09 MaxDP=3.38D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213649347397 A.U. after 13 cycles Convg = 0.5010D-08 -V/T = 1.0043 KE=-4.945131858845D+01 PE=-1.700162456107D+02 EE= 9.950660682445D+01 Leave Link 502 at Fri May 8 13:39:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:39:26 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213649347397 ONIOM: gridpoint 2 method: high system: model energy: -230.570342932513 ONIOM: gridpoint 3 method: low system: real energy: 0.647221112579 ONIOM: extrapolated energy = -230.136771167330 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=0.2717) is 107.56 degs Angle of Force (L=0.1891) and UGrDif(L=0.2717) is 25.53 degs Angle of Force (L=0.1891) and DerCp (L=0.1159) is 82.03 degs Conical Intersection: SCoef= 0.00015413 EDif= -0.00002094 (' Scaled Projected Gradient of iVec State. ') 0.0000027508 -0.0000525330 -0.0000094800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000092985 0.0000078775 0.0000149273 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000152155 -0.0000369529 -0.0000417247 0.0000174155 0.0000039508 0.0000213720 -0.0000172271 -0.0000830152 0.0000103764 -0.0000163095 0.0000328144 0.0000104730 -0.0000055651 0.0000033793 -0.0000022709 0.0000068103 0.0000251522 0.0000109668 0.0000017830 0.0000544132 -0.0000075268 0.0000167195 0.0000549211 0.0000002150 -0.0000025893 -0.0000016436 -0.0000025585 0.0000021288 -0.0000083637 -0.0000047695 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:39:26 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 -0.000002751 0.000052533 0.000009480 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 -0.000009299 -0.000007877 -0.000014927 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000015216 0.000036953 0.000041725 26 6 -0.000017416 -0.000003951 -0.000021372 27 6 0.000017227 0.000083015 -0.000010376 28 6 0.000016310 -0.000032814 -0.000010473 29 1 0.000005565 -0.000003379 0.000002271 30 6 -0.000006810 -0.000025152 -0.000010967 31 1 -0.000001783 -0.000054413 0.000007527 32 6 -0.000016719 -0.000054921 -0.000000215 33 1 0.000002589 0.000001644 0.000002559 34 1 -0.000002129 0.000008364 0.000004770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083015 RMS 0.000015136 Leave Link 716 at Fri May 8 13:39:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025822 RMS 0.000005529 Search for a local minimum. Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 Eigenvalues --- 0.00312 0.00454 0.00666 0.00837 0.00959 Eigenvalues --- 0.00992 0.01092 0.01236 0.01405 0.01503 Eigenvalues --- 0.01619 0.01937 0.02121 0.02259 0.02323 Eigenvalues --- 0.02729 0.03444 0.03740 0.03776 0.03876 Eigenvalues --- 0.04005 0.04196 0.04267 0.04831 0.05030 Eigenvalues --- 0.05114 0.05383 0.05716 0.05945 0.06119 Eigenvalues --- 0.06195 0.06440 0.06648 0.06778 0.06949 Eigenvalues --- 0.07143 0.07720 0.07950 0.07970 0.08252 Eigenvalues --- 0.08343 0.08361 0.09625 0.09858 0.10395 Eigenvalues --- 0.11298 0.11551 0.12086 0.12212 0.13501 Eigenvalues --- 0.15215 0.15270 0.15861 0.15919 0.16021 Eigenvalues --- 0.16540 0.17127 0.18212 0.19792 0.21182 Eigenvalues --- 0.22341 0.23295 0.24626 0.24844 0.26404 Eigenvalues --- 0.27743 0.28142 0.29742 0.30192 0.30719 Eigenvalues --- 0.31172 0.31257 0.31260 0.31263 0.31300 Eigenvalues --- 0.31302 0.31330 0.31332 0.31340 0.31340 Eigenvalues --- 0.31351 0.31367 0.31397 0.31440 0.31461 Eigenvalues --- 0.32297 0.33004 0.34062 0.35267 0.36447 Eigenvalues --- 0.36645 0.36725 0.36832 0.38210 0.45183 Eigenvalues --- 0.489311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 57.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059718 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.90478 -0.00001 0.00000 -0.00016 -0.00016 2.90462 R4 2.80762 0.00001 0.00000 -0.00018 -0.00018 2.80744 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.76555 -0.00001 0.00000 -0.00027 -0.00027 2.76527 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.84984 0.00000 0.00000 -0.00010 -0.00010 2.84973 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.13105 0.00000 0.00000 0.00003 0.00003 2.13108 R13 2.78590 0.00000 0.00000 -0.00033 -0.00033 2.78557 R14 3.41101 0.00001 0.00000 0.00051 0.00051 3.41152 R15 2.64365 0.00000 0.00000 -0.00006 -0.00006 2.64359 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.14333 0.00000 0.00000 0.00002 0.00002 2.14335 R18 2.81056 0.00000 0.00000 -0.00019 -0.00019 2.81037 R19 2.16320 0.00000 0.00000 -0.00004 -0.00004 2.16316 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.73591 0.00000 0.00000 -0.00024 -0.00024 2.73567 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.78387 0.00000 0.00000 -0.00010 -0.00010 2.78377 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.80351 0.00000 0.00000 -0.00008 -0.00008 2.80343 R29 2.63549 0.00002 0.00000 0.00009 0.00009 2.63559 R30 2.63572 -0.00001 0.00000 0.00000 0.00000 2.63572 R31 2.77099 0.00000 0.00000 -0.00010 -0.00010 2.77089 R32 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R33 2.77079 0.00001 0.00000 -0.00001 -0.00001 2.77078 R34 2.02929 0.00000 0.00000 -0.00001 -0.00001 2.02929 R35 2.74773 0.00003 0.00000 0.00001 0.00001 2.74774 R36 2.03541 0.00000 0.00000 -0.00001 -0.00001 2.03541 R37 2.74796 0.00000 0.00000 -0.00003 -0.00003 2.74793 R38 2.03539 0.00000 0.00000 0.00001 0.00001 2.03540 A1 1.76242 0.00000 0.00000 -0.00013 -0.00013 1.76229 A2 1.90652 0.00000 0.00000 -0.00007 -0.00007 1.90645 A3 2.07950 0.00000 0.00000 -0.00010 -0.00010 2.07941 A4 1.95025 0.00000 0.00000 -0.00016 -0.00016 1.95009 A5 2.10594 0.00000 0.00000 -0.00018 -0.00018 2.10577 A6 1.65804 0.00001 0.00000 0.00065 0.00065 1.65870 A7 1.81349 0.00000 0.00000 0.00006 0.00006 1.81355 A8 1.96809 0.00000 0.00000 0.00003 0.00003 1.96812 A9 1.92465 0.00000 0.00000 -0.00020 -0.00020 1.92445 A10 1.88313 0.00000 0.00000 0.00003 0.00003 1.88317 A11 1.87344 0.00000 0.00000 0.00007 0.00007 1.87351 A12 1.98943 0.00000 0.00000 0.00001 0.00001 1.98945 A13 1.89065 0.00000 0.00000 0.00004 0.00004 1.89069 A14 1.96028 0.00000 0.00000 0.00001 0.00001 1.96030 A15 1.82839 0.00000 0.00000 -0.00012 -0.00012 1.82827 A16 1.90633 0.00000 0.00000 0.00002 0.00002 1.90635 A17 1.88258 0.00000 0.00000 0.00004 0.00004 1.88261 A18 1.99111 0.00000 0.00000 0.00002 0.00002 1.99113 A19 1.77386 0.00000 0.00000 -0.00017 -0.00017 1.77369 A20 2.01285 0.00000 0.00000 0.00029 0.00029 2.01314 A21 2.01522 -0.00001 0.00000 -0.00040 -0.00040 2.01482 A22 1.49184 0.00000 0.00000 0.00046 0.00046 1.49230 A23 1.86391 0.00000 0.00000 0.00005 0.00005 1.86396 A24 1.83844 0.00000 0.00000 -0.00008 -0.00008 1.83836 A25 2.73289 0.00000 0.00000 -0.00012 -0.00012 2.73278 A26 1.93596 0.00000 0.00000 0.00026 0.00026 1.93622 A27 1.59144 0.00000 0.00000 0.00012 0.00012 1.59156 A28 1.75010 0.00000 0.00000 -0.00002 -0.00002 1.75008 A29 1.92257 0.00000 0.00000 -0.00002 -0.00002 1.92255 A30 2.14229 -0.00001 0.00000 -0.00031 -0.00031 2.14198 A31 1.80854 0.00000 0.00000 -0.00001 -0.00001 1.80852 A32 1.71774 0.00000 0.00000 -0.00008 -0.00008 1.71766 A33 2.04192 0.00000 0.00000 0.00040 0.00040 2.04232 A34 2.67564 0.00000 0.00000 -0.00009 -0.00009 2.67555 A35 1.87215 0.00000 0.00000 -0.00002 -0.00002 1.87213 A36 1.89460 0.00000 0.00000 0.00009 0.00009 1.89469 A37 2.08683 0.00001 0.00000 -0.00014 -0.00014 2.08670 A38 1.86296 0.00000 0.00000 0.00002 0.00002 1.86298 A39 1.88535 0.00000 0.00000 -0.00002 -0.00002 1.88533 A40 1.85103 0.00000 0.00000 0.00008 0.00008 1.85111 A41 1.97699 0.00000 0.00000 0.00002 0.00002 1.97701 A42 1.97347 0.00000 0.00000 0.00011 0.00011 1.97358 A43 1.65466 0.00000 0.00000 -0.00035 -0.00035 1.65431 A44 1.93403 0.00000 0.00000 0.00005 0.00005 1.93408 A45 2.00928 0.00000 0.00000 0.00009 0.00009 2.00937 A46 1.90026 0.00000 0.00000 0.00004 0.00004 1.90030 A47 1.91301 0.00000 0.00000 -0.00003 -0.00003 1.91298 A48 1.97927 0.00000 0.00000 -0.00014 -0.00014 1.97913 A49 1.81049 0.00000 0.00000 0.00043 0.00043 1.81092 A50 1.81517 0.00000 0.00000 -0.00008 -0.00008 1.81509 A51 2.00018 0.00000 0.00000 -0.00003 -0.00003 2.00015 A52 1.95079 0.00000 0.00000 -0.00016 -0.00016 1.95063 A53 2.15520 -0.00002 0.00000 -0.00013 -0.00013 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Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002605 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.461663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 8 13:39:27 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 -2.830641 0.490717 0.848953 2 1 0 -3.094664 0.603246 1.934676 3 1 0 -3.615084 -0.238602 0.512787 4 6 0 -2.980001 1.850472 0.148019 5 1 0 -3.322323 1.584325 -0.886742 6 1 0 -3.768877 2.496279 0.616784 7 6 0 -1.675630 2.501656 0.022002 8 1 0 -1.236972 2.614794 1.048839 9 1 0 -1.748478 3.511563 -0.462081 10 6 0 -0.825605 1.514805 -0.738053 11 1 0 -0.742739 2.012215 -1.739483 12 1 0 -1.297551 0.505717 -0.913443 13 6 0 0.560758 1.371659 -0.258098 14 1 0 0.714975 2.378239 0.210613 15 1 0 0.597601 0.658303 0.622923 16 6 0 1.732928 1.375901 -1.173367 17 1 0 1.495121 0.680732 -2.022726 18 1 0 1.837367 2.402185 -1.615184 19 6 0 3.040638 1.025617 -0.660631 20 1 0 3.879732 1.329892 -1.340855 21 1 0 3.218126 1.397962 0.382424 22 6 0 2.769406 -0.421439 -0.610487 23 1 0 2.963620 -0.876225 -1.618295 24 1 0 3.458747 -0.980760 0.077307 25 6 0 1.358546 -0.500503 -0.158798 26 6 0 0.303545 -0.871124 -0.992332 27 6 0 0.960115 -0.285124 1.160377 28 6 0 -1.031250 -0.812311 -0.388281 29 1 0 0.435965 -1.239177 -1.992412 30 6 0 -0.485921 -0.325399 1.399549 31 1 0 1.646546 -0.157892 1.976331 32 6 0 -1.407566 0.302327 0.466241 33 1 0 -1.763270 -1.556850 -0.652732 34 1 0 -0.857195 -0.747680 2.318215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122615 1.732429 0.000000 4 C 1.537059 2.181940 2.213734 0.000000 5 H 2.109589 2.995788 2.316777 1.121940 0.000000 6 H 2.226312 2.403118 2.741175 1.122110 1.814294 7 C 2.462067 3.045643 3.392840 1.463320 2.092584 8 H 2.662975 2.877856 3.752950 2.105662 3.026058 9 H 3.466323 4.001871 4.300968 2.155944 2.524197 10 C 2.754544 3.622574 3.524234 2.353554 2.502107 11 H 3.657087 4.584341 4.288270 2.931581 2.750365 12 H 2.335943 3.369111 2.821188 2.401189 2.294300 13 C 3.674672 4.331377 4.541461 3.595994 3.939383 14 H 4.067138 4.542724 5.068390 3.733002 4.258434 15 H 3.439770 3.918743 4.308513 3.800795 4.301443 16 C 5.069466 5.793321 5.835320 4.917619 5.067657 17 H 5.195658 6.060788 5.778252 5.109515 5.031372 18 H 5.613910 6.337399 6.421156 5.159488 5.274649 19 C 6.085793 6.675024 6.875594 6.130448 6.391444 20 H 7.108346 7.739465 7.878352 7.038728 7.220841 21 H 6.134193 6.549227 7.027667 6.219043 6.665057 22 C 5.858542 6.474190 6.485128 6.228370 6.419389 23 H 6.444323 7.177411 6.944596 6.773579 6.789886 24 H 6.505159 6.993289 7.125976 7.034086 7.313820 25 C 4.421241 5.043012 5.025596 4.944109 5.175611 26 C 3.881760 4.721118 4.245129 4.414653 4.380331 27 C 3.881848 4.222555 4.621037 4.594579 5.101452 28 C 2.542920 3.414323 2.795937 3.343002 3.352811 29 H 4.662254 5.593021 4.867050 5.078997 4.829016 30 C 2.543013 2.820333 3.253543 3.538528 4.113314 31 H 4.662283 4.802097 5.461980 5.364810 5.993510 32 C 1.485632 2.256801 2.273303 2.229478 2.672148 33 H 2.754428 3.623990 2.554492 3.705602 3.514597 34 H 2.754423 2.641660 3.335368 3.995804 4.667639 6 7 8 9 10 6 H 0.000000 7 C 2.176115 0.000000 8 H 2.571237 1.122326 0.000000 9 H 2.505347 1.122299 1.829949 0.000000 10 C 3.385517 1.508012 2.138265 2.216956 0.000000 11 H 3.865724 2.052478 2.895186 2.211630 1.121225 12 H 3.522980 2.236465 2.881393 3.072812 1.127720 13 C 4.558062 2.521266 2.546625 3.154896 1.474060 14 H 4.503758 2.401208 2.137446 2.793839 2.004713 15 H 4.737544 2.987748 2.715680 3.849989 2.147410 16 C 5.893195 3.783451 3.910672 4.145740 2.599016 17 H 6.162215 4.189313 4.543064 4.579317 2.780617 18 H 6.034941 3.877038 4.073547 3.926659 2.940787 19 C 7.082664 4.988774 4.872957 5.399535 3.897838 20 H 7.980854 5.838875 5.791569 6.099892 4.747396 21 H 7.076683 5.029602 4.666121 5.463301 4.197724 22 C 7.264187 5.357506 5.293688 5.991811 4.085268 23 H 7.854672 5.968526 6.078304 6.541665 4.566189 24 H 8.038619 6.204202 5.993468 6.898340 5.024772 25 C 5.989382 4.272222 4.230860 5.083527 3.027791 26 C 5.523883 4.040007 4.323331 4.868255 2.651848 27 C 5.513171 4.001149 3.639939 4.937983 3.167424 28 C 4.410389 3.400873 3.721919 4.383577 2.362223 29 H 6.200180 4.744527 5.186619 5.448232 3.278627 30 C 4.399135 3.362334 3.054801 4.447695 2.840964 31 H 6.182216 4.682890 4.106422 5.562099 4.034517 32 C 3.226744 2.259703 2.390821 3.358154 1.805299 33 H 4.697019 4.115146 4.535961 5.072019 3.212718 34 H 4.679319 4.062095 3.614107 5.163872 3.802710 11 12 13 14 15 11 H 0.000000 12 H 1.805463 0.000000 13 C 2.074589 2.152358 0.000000 14 H 2.462068 2.969866 1.121016 0.000000 15 H 3.034889 2.444443 1.134210 1.772557 0.000000 16 C 2.618074 3.163634 1.487184 1.989048 2.242894 17 H 2.619369 3.010009 2.112895 2.911693 2.793833 18 H 2.612370 3.730515 2.129177 2.143332 3.096332 19 C 4.056013 4.376539 2.536056 2.827961 2.784037 20 H 4.689532 5.259867 3.491374 3.677196 3.883277 21 H 4.535224 4.781915 2.733599 2.693739 2.733512 22 C 4.419555 4.182288 2.866618 3.568345 2.721007 23 H 4.700519 4.534772 3.560458 4.358078 3.602205 24 H 5.469106 5.080706 3.747628 4.339232 3.342212 25 C 3.636993 2.938847 2.037478 2.972845 1.591526 26 C 3.156991 2.113154 2.373886 3.489228 2.243806 27 C 4.072673 3.165946 2.217316 2.838248 1.144695 28 C 3.144350 1.443575 2.705765 3.686134 2.416276 29 H 3.467690 2.685872 3.136859 4.244628 3.235202 30 C 3.922234 2.588326 2.592940 3.188319 1.656755 31 H 4.921923 4.178382 2.917386 3.227623 1.896885 32 C 2.868960 1.398927 2.354239 2.979923 2.042539 33 H 3.867912 2.130504 3.759390 4.729904 3.479642 34 H 4.908669 3.494070 3.624855 4.084737 2.639551 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.801838 0.000000 19 C 1.447655 2.088749 2.062516 0.000000 20 H 2.153820 2.563733 2.322999 1.122215 0.000000 21 H 2.150997 3.044325 2.627812 1.121654 1.847173 22 C 2.149779 2.198409 3.138624 1.473110 2.198504 23 H 2.604733 2.178112 3.466472 2.130741 2.404826 24 H 3.177498 3.320621 4.115546 2.178283 2.743634 25 C 2.165734 2.210927 3.282671 2.326008 3.332264 26 C 2.669276 2.211295 3.668121 3.346541 4.213675 27 C 2.966919 3.369163 3.961684 3.059851 4.169965 28 C 3.611829 3.359038 4.479647 4.475759 5.441890 29 H 3.031762 2.192894 3.919916 3.699629 4.345592 30 C 3.799685 4.080293 4.682521 4.301884 5.413754 31 H 3.504367 4.088849 4.414679 3.209012 4.266656 32 C 3.701834 3.842361 4.389912 4.645375 5.681286 33 H 4.592982 4.183392 5.437358 5.454056 6.375756 34 H 4.838334 5.139797 5.714363 5.216436 6.335895 21 22 23 24 25 21 H 0.000000 22 C 2.120717 0.000000 23 H 3.039668 1.122598 0.000000 24 H 2.410252 1.122984 1.769504 0.000000 25 C 2.712034 1.483509 2.201718 2.167311 0.000000 26 C 3.941255 2.535447 2.732738 3.333385 1.394693 27 C 2.921747 2.535365 3.476270 2.810714 1.394761 28 C 4.851442 3.827158 4.180431 4.517214 2.420952 29 H 4.509409 2.832553 2.580840 3.672565 2.181499 30 C 4.210045 3.827090 4.616289 4.211678 2.420984 31 H 2.726002 2.832296 3.895128 2.750905 2.181537 32 C 4.754416 4.373817 4.984129 5.047632 2.947301 33 H 5.883602 4.672910 4.872273 5.304177 3.332503 34 H 4.995929 4.672896 5.487372 4.868609 3.332596 26 27 28 29 30 26 C 0.000000 27 C 2.325648 0.000000 28 C 1.466292 2.577169 0.000000 29 H 1.073852 3.335421 2.215440 0.000000 30 C 2.577240 1.466235 1.931528 3.631841 0.000000 31 H 3.335463 1.073851 3.631837 4.287844 2.215435 32 C 2.536202 2.536304 1.454042 3.437996 1.454144 33 H 2.203921 3.510196 1.077092 2.594667 2.712922 34 H 3.510310 2.203896 2.712856 4.527178 1.077085 31 32 33 34 31 H 0.000000 32 C 3.437990 0.000000 33 H 4.527240 2.198901 0.000000 34 H 2.594889 2.198916 3.209712 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5912601 0.6214959 0.5344328 Leave Link 202 at Fri May 8 13:39:29 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 Fri May 8 13:39:29 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= 467.828304284 ECS= 6.278077789 EG= 0.737635481 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 474.844017553 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 550.8520467957 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:39:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 13:39:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:39:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:39:30 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=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.647116761226698 DIIS: error= 8.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.647116761226698 IErMin= 1 ErrMin= 8.12D-05 ErrMax= 8.12D-05 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 4.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.61D-05 MaxDP=1.80D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.647115226611732 Delta-E= -0.000001534615 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.647115226611732 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 6.39D-08 BMatP= 4.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D+00 0.151D+01 Coeff: -0.510D+00 0.151D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.11D-04 DE=-1.53D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.647114893854678 Delta-E= -0.000000332757 Rises=F Damp=F DIIS: error= 5.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.647114893854678 IErMin= 3 ErrMin= 5.92D-06 ErrMax= 5.92D-06 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 6.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D+00-0.665D+00 0.148D+01 Coeff: 0.187D+00-0.665D+00 0.148D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=3.00D-05 DE=-3.33D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.647114872860811 Delta-E= -0.000000020994 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.647114872860811 IErMin= 4 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-01 0.323D+00-0.864D+00 0.163D+01 Coeff: -0.872D-01 0.323D+00-0.864D+00 0.163D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.47D-05 DE=-2.10D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.647114868076869 Delta-E= -0.000000004784 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.647114868076869 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-01-0.815D-01 0.259D+00-0.987D+00 0.179D+01 Coeff: 0.213D-01-0.815D-01 0.259D+00-0.987D+00 0.179D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.20D-05 DE=-4.78D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.647114865047684 Delta-E= -0.000000003029 Rises=F Damp=F DIIS: error= 8.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.647114865047684 IErMin= 6 ErrMin= 8.72D-07 ErrMax= 8.72D-07 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01-0.635D-01 0.143D+00-0.364D-01-0.828D+00 0.177D+01 Coeff: 0.180D-01-0.635D-01 0.143D+00-0.364D-01-0.828D+00 0.177D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=2.06D-05 DE=-3.03D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.647114862919807 Delta-E= -0.000000002128 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.647114862919807 IErMin= 7 ErrMin= 7.78D-07 ErrMax= 7.78D-07 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 6.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.557D-02 0.105D-01 0.419D-01-0.158D+00-0.468D+00 Coeff-Com: 0.158D+01 Coeff: 0.158D-02-0.557D-02 0.105D-01 0.419D-01-0.158D+00-0.468D+00 Coeff: 0.158D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.90D-05 DE=-2.13D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.647114861444948 Delta-E= -0.000000001475 Rises=F Damp=F DIIS: error= 6.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.647114861444948 IErMin= 8 ErrMin= 6.56D-07 ErrMax= 6.56D-07 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 4.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.905D-02 0.218D-01-0.383D-01 0.131D+00-0.475D+00 Coeff-Com: -0.152D+00 0.152D+01 Coeff: 0.257D-02-0.905D-02 0.218D-01-0.383D-01 0.131D+00-0.475D+00 Coeff: -0.152D+00 0.152D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.00D-05 DE=-1.47D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.647114860305692 Delta-E= -0.000000001139 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.647114860305692 IErMin= 9 ErrMin= 5.23D-07 ErrMax= 5.23D-07 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-02-0.173D-01 0.424D-01-0.950D-01 0.172D+00-0.756D-01 Coeff-Com: -0.505D+00 0.250D+00 0.122D+01 Coeff: 0.478D-02-0.173D-01 0.424D-01-0.950D-01 0.172D+00-0.756D-01 Coeff: -0.505D+00 0.250D+00 0.122D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=1.49D-05 DE=-1.14D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.647114859663816 Delta-E= -0.000000000642 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.647114859663816 IErMin=10 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 2.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-03-0.377D-02 0.126D-01-0.487D-01 0.110D+00-0.443D-01 Coeff-Com: 0.175D-01-0.595D+00 0.854D-01 0.147D+01 Coeff: 0.987D-03-0.377D-02 0.126D-01-0.487D-01 0.110D+00-0.443D-01 Coeff: 0.175D-01-0.595D+00 0.854D-01 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.77D-05 DE=-6.42D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.647114859157910 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.647114859157910 IErMin=11 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 9.08D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.823D-02 0.237D-01-0.618D-01 0.938D-01-0.197D-01 Coeff-Com: 0.157D-01-0.126D+00-0.416D+00 0.526D+00 0.970D+00 Coeff: 0.223D-02-0.823D-02 0.237D-01-0.618D-01 0.938D-01-0.197D-01 Coeff: 0.157D-01-0.126D+00-0.416D+00 0.526D+00 0.970D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=7.86D-06 DE=-5.06D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.647114858992381 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.647114858992381 IErMin=12 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 9.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.487D-02 0.100D-01-0.765D-02-0.266D-01 0.698D-01 Coeff-Com: -0.554D-02-0.100D-02-0.424D-01-0.521D+00 0.111D-01 0.152D+01 Coeff: 0.138D-02-0.487D-02 0.100D-01-0.765D-02-0.266D-01 0.698D-01 Coeff: -0.554D-02-0.100D-02-0.424D-01-0.521D+00 0.111D-01 0.152D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=1.21D-05 DE=-1.66D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.647114858864370 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 9.90D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.647114858864370 IErMin=13 ErrMin= 9.90D-08 ErrMax= 9.90D-08 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 2.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.463D-02 0.998D-02-0.117D-01-0.102D-01 0.515D-01 Coeff-Com: -0.128D-01-0.621D-02-0.144D-01-0.254D+00-0.224D+00 0.903D+00 Coeff-Com: 0.573D+00 Coeff: 0.130D-02-0.463D-02 0.998D-02-0.117D-01-0.102D-01 0.515D-01 Coeff: -0.128D-01-0.621D-02-0.144D-01-0.254D+00-0.224D+00 0.903D+00 Coeff: 0.573D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.94D-06 DE=-1.28D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.647114858848909 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.647114858848909 IErMin=14 ErrMin= 5.89D-08 ErrMax= 5.89D-08 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 2.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.115D-02 0.357D-02-0.864D-02 0.109D-01-0.875D-02 Coeff-Com: 0.209D-02 0.188D-01 0.125D-01 0.609D-01 0.263D-01-0.517D+00 Coeff-Com: -0.674D-01 0.147D+01 Coeff: 0.302D-03-0.115D-02 0.357D-02-0.864D-02 0.109D-01-0.875D-02 Coeff: 0.209D-02 0.188D-01 0.125D-01 0.609D-01 0.263D-01-0.517D+00 Coeff: -0.674D-01 0.147D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=2.54D-06 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.647114858839700 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.85D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.647114858839700 IErMin=15 ErrMin= 2.85D-08 ErrMax= 2.85D-08 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 3.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.960D-03 0.275D-02-0.464D-02 0.325D-02-0.274D-02 Coeff-Com: 0.262D-02 0.760D-02-0.205D-02 0.112D-01 0.118D-01-0.108D+00 Coeff-Com: -0.108D+00 0.229D+00 0.958D+00 Coeff: 0.253D-03-0.960D-03 0.275D-02-0.464D-02 0.325D-02-0.274D-02 Coeff: 0.262D-02 0.760D-02-0.205D-02 0.112D-01 0.118D-01-0.108D+00 Coeff: -0.108D+00 0.229D+00 0.958D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=4.51D-07 DE=-9.21D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.647114858837767 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.647114858837767 IErMin=16 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 3.63D-14 BMatP= 1.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.418D-03 0.649D-03-0.736D-04-0.219D-02 0.425D-02 Coeff-Com: -0.201D-02-0.181D-02-0.110D-03-0.105D-01-0.113D-01 0.942D-01 Coeff-Com: 0.516D-01-0.416D+00-0.326D+00 0.162D+01 Coeff: 0.128D-03-0.418D-03 0.649D-03-0.736D-04-0.219D-02 0.425D-02 Coeff: -0.201D-02-0.181D-02-0.110D-03-0.105D-01-0.113D-01 0.942D-01 Coeff: 0.516D-01-0.416D+00-0.326D+00 0.162D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=3.85D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.647114858835607 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.56D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.647114858835607 IErMin=17 ErrMin= 9.56D-09 ErrMax= 9.56D-09 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 3.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.02D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.03D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.491D-04-0.362D-03 0.967D-03-0.200D-02 0.107D-02-0.543D-03 Coeff-Com: -0.462D-04 0.247D-02 0.446D-03-0.770D-02-0.213D-01 0.102D+00 Coeff-Com: 0.577D-01-0.721D+00 0.159D+01 Coeff: 0.491D-04-0.362D-03 0.967D-03-0.200D-02 0.107D-02-0.543D-03 Coeff: -0.462D-04 0.247D-02 0.446D-03-0.770D-02-0.213D-01 0.102D+00 Coeff: 0.577D-01-0.721D+00 0.159D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.61D-07 DE=-2.16D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.647114858836403 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.17D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.647114858835607 IErMin=16 ErrMin= 5.17D-09 ErrMax= 5.17D-09 EMaxC= 1.00D-01 BMatC= 3.76D-15 BMatP= 1.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.65D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.713D-04 0.275D-03 0.153D-03-0.633D-03 0.690D-03 0.649D-04 Coeff-Com: -0.513D-03 0.152D-02-0.233D-02 0.121D-02 0.561D-02-0.464D-02 Coeff-Com: 0.440D-01-0.710D+00 0.166D+01 Coeff: -0.713D-04 0.275D-03 0.153D-03-0.633D-03 0.690D-03 0.649D-04 Coeff: -0.513D-03 0.152D-02-0.233D-02 0.121D-02 0.561D-02-0.464D-02 Coeff: 0.440D-01-0.710D+00 0.166D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.61D-09 MaxDP=1.03D-07 DE= 7.96D-13 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=9.61D-09 MaxDP=1.03D-07 DE= 7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.647114858836 A.U. after 19 cycles Convg = 0.9611D-08 -V/T = 1.0052 KE=-1.253826701828D+02 PE=-9.234316766248D+02 EE= 4.986094148707D+02 Leave Link 502 at Fri May 8 13:39:30 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 Fri May 8 13:39:30 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 Fri May 8 13:39:30 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 203.8005505912 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 13:39:30 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 Fri May 8 13:39:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:39:31 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= -230.907634459131 Leave Link 401 at Fri May 8 13:39:31 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 13:39:33 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.570340 ITN= 1 MaxIt= 64 E= -230.5703396648 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703408595 DE=-1.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703408241 DE= 3.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703407183 DE= 1.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703406697 DE= 4.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5703406427 DE= 2.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5703406341 DE= 8.65D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703655815 ( 4) 0.7565126 ( 1) 0.4344638 ( 6)-0.2108514 ( 20) 0.1726443 ( 47)-0.1279255 ( 3)-0.1261987 ( 2) 0.1150819 ( 24) 0.0908261 ( 5)-0.0901818 ( 37) 0.0857925 ( 22) 0.0849352 ( 13)-0.0849005 ( 9)-0.0775687 ( 31)-0.0720349 ( 58) 0.0698347 ( 21)-0.0669903 ( 137)-0.0665412 ( 7)-0.0654893 ( 113) 0.0628058 ( 71)-0.0580041 ( 70)-0.0562814 ( 64) 0.0551519 ( 106) 0.0485589 ( 76) 0.0447129 ( 36) 0.0435376 ( 19)-0.0407946 ( 17) 0.0381777 ( 45) 0.0374495 ( 30)-0.0355648 ( 26) 0.0346631 ( 69)-0.0341115 ( 101)-0.0335495 ( 43)-0.0323541 ( 99)-0.0304982 ( 41) 0.0279149 ( 32)-0.0275979 ( 107)-0.0274407 ( 28) 0.0269731 ( 73) 0.0264162 ( 39)-0.0258778 ( 23) 0.0255936 ( 66) 0.0249751 ( 154)-0.0224282 ( 166)-0.0219829 ( 67) 0.0216369 ( 56) 0.0211375 ( 125)-0.0211122 ( 57)-0.0203633 ( 72)-0.0200761 ( 63) 0.0199680 ( ( 2) EIGENVALUE -230.5703406321 ( 1) 0.7392601 ( 4)-0.4445842 ( 3)-0.2147735 ( 2) 0.1958480 ( 13)-0.1445755 ( 9)-0.1320568 ( 6) 0.1239125 ( 31)-0.1225851 ( 20)-0.1014261 ( 64) 0.0938689 ( 47) 0.0751719 ( 36) 0.0740980 ( 17) 0.0649931 ( 30)-0.0605343 ( 69)-0.0580557 ( 101)-0.0570848 ( 43)-0.0550547 ( 24)-0.0533571 ( 5) 0.0529607 ( 37)-0.0504223 ( 22)-0.0499084 ( 41) 0.0475056 ( 73) 0.0449407 ( 23) 0.0435810 ( 58)-0.0410407 ( 21) 0.0393591 ( 137) 0.0391043 ( 7) 0.0384747 ( 113)-0.0369094 ( 67) 0.0368219 ( 57)-0.0346553 ( 71) 0.0340889 ( 78)-0.0336573 ( 70) 0.0330752 ( 105)-0.0324539 ( 42)-0.0311063 ( 33) 0.0304483 ( 48)-0.0298372 ( 62)-0.0291748 ( 106)-0.0285423 ( 38)-0.0267583 ( 76)-0.0262772 ( 84) 0.0259043 ( 60)-0.0254919 ( 19) 0.0239733 ( 50)-0.0234787 ( 45)-0.0219977 ( 85) 0.0215480 ( 14)-0.0212343 ( 34)-0.0211012 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193327D+01 2 -0.536521D-02 0.161679D+01 3 -0.110393D-02 -0.205949D+00 0.176514D+01 4 0.329027D-01 0.893519D+00 0.204125D+00 0.459340D+00 5 -0.410022D-01 0.175012D+00 0.278333D+00 0.130611D+00 0.148096D+00 6 -0.308107D-03 0.871813D-01 -0.335110D-01 0.162311D-01 0.203321D-02 6 6 0.773603D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192376D+01 2 0.536526D-02 0.119669D+01 3 0.110371D-02 0.205949D+00 0.180973D+01 4 -0.329034D-01 -0.893520D+00 -0.204129D+00 0.839878D+00 5 0.410025D-01 -0.175011D+00 -0.278333D+00 -0.130610D+00 0.142070D+00 6 0.307454D-03 -0.871813D-01 0.335094D-01 -0.162313D-01 -0.203303D-02 6 6 0.878699D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192851D+01 2 0.237515D-07 0.140674D+01 3 -0.106711D-06 -0.136340D-07 0.178744D+01 4 -0.332861D-06 -0.709785D-06 -0.187159D-05 0.649609D+00 5 0.124446D-06 0.326896D-06 0.203186D-06 0.132361D-06 0.145083D+00 6 -0.326116D-06 -0.371413D-07 -0.798385D-06 -0.110354D-06 0.892455D-07 6 6 0.826151D-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 Fri May 8 13:41:49 2009, MaxMem= 157286400 cpu: 132.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri May 8 13:41:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Fri May 8 13:41:50 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. State 2 State 1 Energy difference= -0.0000249 Derivative Coupling 0.0012478039 0.0005085852 0.0011421590 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000016487 0.0001118589 0.0005078953 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0119423329 0.0003209134 0.0234373545 -0.0136698231 -0.0013023266 -0.0108904699 0.0326529735 0.0021917922 -0.0238289311 0.0196097137 -0.0215035681 0.0253325666 0.0017338487 0.0006387362 -0.0005219608 -0.0570465762 -0.0302555615 -0.0327050979 0.0003282167 0.0089286408 -0.0013971693 -0.0009743015 0.0559849831 0.0138418981 0.0038379639 -0.0038200904 0.0104139366 0.0003361987 -0.0118039632 -0.0053321811 Unscaled Gradient Difference -0.0006523985 -0.0012631726 -0.0054172571 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006601350 -0.0004708417 -0.0016065096 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0200937728 -0.0294496936 -0.0833793348 0.1100317243 0.0213372326 0.0109435991 -0.0536278621 0.0111497245 0.0659987488 -0.0867128992 0.0194761763 0.1268835452 -0.0027715615 0.0189648740 -0.0072239379 0.0854465952 -0.0410583880 -0.0025324959 0.0034481198 -0.0097489530 -0.0002282936 -0.0364738497 0.0307780485 -0.1006286464 0.0064194170 -0.0137610708 0.0085951540 -0.0043533775 -0.0059539363 -0.0114045716 Gradient of iOther State 0.0011794410 0.0007210275 0.0024188536 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001780868 0.0002350479 0.0008614204 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0148297634 0.0087766220 0.0417862311 -0.0422300986 -0.0071699511 -0.0113573320 0.0400978692 -0.0016427510 -0.0370413818 0.0399307354 -0.0218107300 -0.0177468441 0.0021085627 -0.0050234403 0.0017036409 -0.0676841064 -0.0108494574 -0.0238699080 -0.0007501598 0.0095761017 -0.0009923235 0.0098083418 0.0332118946 0.0396035831 0.0010187166 0.0011218246 0.0053337037 0.0015128478 -0.0071461885 -0.0006996434 Gradient of iVec State. 0.0005270425 -0.0005421451 -0.0029984034 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004820482 -0.0002357938 -0.0007450892 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0052640094 -0.0206730716 -0.0415931037 0.0678016257 0.0141672815 -0.0004137330 -0.0135299929 0.0095069736 0.0289573669 -0.0467821638 -0.0023345537 0.1091367011 -0.0006629987 0.0139414336 -0.0055202970 0.0177624889 -0.0519078454 -0.0264024038 0.0026979600 -0.0001728513 -0.0012206172 -0.0266655079 0.0639899431 -0.0610250633 0.0074381337 -0.0126392462 0.0139288577 -0.0028405297 -0.0131001247 -0.0121042150 The angle between DerCp and UGrDif has cos=-0.289 and it is: 1.864 rad or :106.78 degrees. The length**2 of DerCp is:0.0131 and GrDif is:0.0747 But the length of DerCp is:0.1144 and GrDif is:0.2733 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1144) and UGrDif(L=0.2733) is 106.78 degs Angle of Force (L=0.1882) and UGrDif(L=0.2733) is 25.96 degs Angle of Force (L=0.1882) and DerCp (L=0.1144) is 80.82 degs Projected Gradient of iVec State. 0.0000515927 -0.0000279127 -0.0000115267 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000146191 0.0000143421 0.0000134176 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000184666 -0.0000063715 -0.0000272401 -0.0000337225 -0.0000016560 0.0000088112 -0.0000186773 -0.0000575986 0.0000255735 0.0000296351 0.0000136178 -0.0000012482 0.0000004580 -0.0000033363 0.0000010393 0.0000105755 0.0000008818 -0.0000029141 0.0000030415 0.0000321864 -0.0000075553 -0.0000376493 0.0000255867 0.0000050389 -0.0000063982 0.0000041198 -0.0000069564 -0.0000027030 0.0000061406 0.0000035604 Projected Ivec Gradient: RMS= 0.00001 MAX= 0.00006 Leave Link 1003 at Fri May 8 13:42:43 2009, MaxMem= 157286400 cpu: 53.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.109136701 RMS 0.018633838 Leave Link 716 at Fri May 8 13:42:43 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 13:42:44 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.449034292 ECS= 2.211783527 EG= 0.230222875 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.891040694 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 120.1754625287 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 13:42:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 13:42:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 13:42:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 13:42:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213621154559505 DIIS: error= 5.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213621154559505 IErMin= 1 ErrMin= 5.02D-05 ErrMax= 5.02D-05 EMaxC= 1.00D-01 BMatC= 8.77D-08 BMatP= 8.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.15D-05 MaxDP=1.32D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213620779587515 Delta-E= -0.000000374972 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213620779587515 IErMin= 2 ErrMin= 2.35D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 8.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D+00 0.166D+01 Coeff: -0.664D+00 0.166D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=1.05D-04 DE=-3.75D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213620667578965 Delta-E= -0.000000112009 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213620667578965 IErMin= 3 ErrMin= 3.93D-06 ErrMax= 3.93D-06 EMaxC= 1.00D-01 BMatC= 6.90D-10 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D+00-0.877D+00 0.158D+01 Coeff: 0.302D+00-0.877D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=2.16D-05 DE=-1.12D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213620662050673 Delta-E= -0.000000005528 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213620662050673 IErMin= 4 ErrMin= 6.45D-07 ErrMax= 6.45D-07 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 6.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D+00 0.514D+00-0.104D+01 0.169D+01 Coeff: -0.172D+00 0.514D+00-0.104D+01 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=4.85D-06 DE=-5.53D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213620661765489 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213620661765489 IErMin= 5 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-01-0.132D+00 0.277D+00-0.620D+00 0.143D+01 Coeff: 0.439D-01-0.132D+00 0.277D+00-0.620D+00 0.143D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=1.54D-06 DE=-2.85D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213620661745239 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.34D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213620661745239 IErMin= 6 ErrMin= 4.34D-08 ErrMax= 4.34D-08 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 1.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.215D-01-0.478D-01 0.155D+00-0.712D+00 0.159D+01 Coeff: -0.701D-02 0.215D-01-0.478D-01 0.155D+00-0.712D+00 0.159D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=6.27D-07 DE=-2.03D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213620661741956 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213620661741956 IErMin= 7 ErrMin= 3.22D-08 ErrMax= 3.22D-08 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 2.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.115D-02 0.423D-02-0.381D-01 0.299D+00-0.946D+00 Coeff-Com: 0.168D+01 Coeff: 0.301D-03-0.115D-02 0.423D-02-0.381D-01 0.299D+00-0.946D+00 Coeff: 0.168D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.46D-08 MaxDP=3.83D-07 DE=-3.28D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213620661740848 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213620661740848 IErMin= 8 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 4.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.320D-02 0.484D-02 0.171D-01-0.249D+00 0.920D+00 Coeff-Com: -0.223D+01 0.254D+01 Coeff: 0.114D-02-0.320D-02 0.484D-02 0.171D-01-0.249D+00 0.920D+00 Coeff: -0.223D+01 0.254D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.72D-08 MaxDP=4.78D-07 DE=-1.11D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213620661740308 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213620661740308 IErMin= 9 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 2.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.353D-02-0.657D-02 0.150D-02 0.101D+00-0.455D+00 Coeff-Com: 0.143D+01-0.268D+01 0.260D+01 Coeff: -0.120D-02 0.353D-02-0.657D-02 0.150D-02 0.101D+00-0.455D+00 Coeff: 0.143D+01-0.268D+01 0.260D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.73D-08 MaxDP=5.49D-07 DE=-5.40D-13 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213620661739725 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.82D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213620661739725 IErMin=10 ErrMin= 8.82D-09 ErrMax= 8.82D-09 EMaxC= 1.00D-01 BMatC= 3.54D-15 BMatP= 1.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-03-0.224D-02 0.401D-02-0.916D-03-0.585D-01 0.233D+00 Coeff-Com: -0.590D+00 0.110D+01-0.183D+01 0.214D+01 Coeff: 0.778D-03-0.224D-02 0.401D-02-0.916D-03-0.585D-01 0.233D+00 Coeff: -0.590D+00 0.110D+01-0.183D+01 0.214D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=4.12D-07 DE=-5.83D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213620661739327 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.37D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213620661739327 IErMin=11 ErrMin= 2.37D-09 ErrMax= 2.37D-09 EMaxC= 1.00D-01 BMatC= 6.03D-16 BMatP= 3.54D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-04 0.278D-03-0.887D-03 0.480D-02-0.262D-01 0.701D-01 Coeff-Com: -0.141D+00 0.190D+00 0.182D-01-0.564D+00 0.145D+01 Coeff: -0.754D-04 0.278D-03-0.887D-03 0.480D-02-0.262D-01 0.701D-01 Coeff: -0.141D+00 0.190D+00 0.182D-01-0.564D+00 0.145D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.01D-07 DE=-3.98D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213620661739512 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.95D-10 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.213620661739327 IErMin=12 ErrMin= 6.95D-10 ErrMax= 6.95D-10 EMaxC= 1.00D-01 BMatC= 6.10D-17 BMatP= 6.03D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.322D-03 0.746D-03-0.220D-02 0.804D-02-0.181D-01 Coeff-Com: 0.231D-01-0.238D-01-0.374D-01 0.156D+00-0.511D+00 0.141D+01 Coeff: 0.102D-03-0.322D-03 0.746D-03-0.220D-02 0.804D-02-0.181D-01 Coeff: 0.231D-01-0.238D-01-0.374D-01 0.156D+00-0.511D+00 0.141D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=2.86D-08 DE= 1.85D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.70D-09 MaxDP=2.86D-08 DE= 1.85D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213620661740 A.U. after 13 cycles Convg = 0.4700D-08 -V/T = 1.0043 KE=-4.945147137289D+01 PE=-1.700179879690D+02 EE= 9.950761747487D+01 Leave Link 502 at Fri May 8 13:42:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Fri May 8 13:42:46 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213620661740 ONIOM: gridpoint 2 method: high system: model energy: -230.570340632078 ONIOM: gridpoint 3 method: low system: real energy: 0.647114858836 ONIOM: extrapolated energy = -230.136846434981 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=0.1145) and UGrDif(L=0.2740) is 106.92 degs Angle of Force (L=0.1884) and UGrDif(L=0.2740) is 25.94 degs Angle of Force (L=0.1884) and DerCp (L=0.1145) is 80.98 degs Conical Intersection: SCoef= 0.00018211 EDif= -0.00002495 (' Scaled Projected Gradient of iVec State. ') 0.0000372968 -0.0000203695 -0.0000090832 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000106774 0.0000103182 0.0000094995 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000109769 -0.0000082692 -0.0000390502 -0.0000125265 0.0000025191 0.0000104615 -0.0000277595 -0.0000552789 0.0000375364 0.0000133556 0.0000164530 0.0000251680 -0.0000000092 0.0000004609 -0.0000004205 0.0000248053 -0.0000087258 -0.0000049879 0.0000037421 0.0000306791 -0.0000076678 -0.0000307137 0.0000266188 -0.0000177460 -0.0000049389 0.0000012033 -0.0000047492 -0.0000035515 0.0000043911 0.0000010393 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 13:42:47 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 -0.000037297 0.000020370 0.000009083 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 0.000010677 -0.000010318 -0.000009500 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 -0.000010977 0.000008269 0.000039050 26 6 0.000012526 -0.000002519 -0.000010462 27 6 0.000027759 0.000055279 -0.000037536 28 6 -0.000013356 -0.000016453 -0.000025168 29 1 0.000000009 -0.000000461 0.000000421 30 6 -0.000024805 0.000008726 0.000004988 31 1 -0.000003742 -0.000030679 0.000007668 32 6 0.000030714 -0.000026619 0.000017746 33 1 0.000004939 -0.000001203 0.000004749 34 1 0.000003551 -0.000004391 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055279 RMS 0.000011833 Leave Link 716 at Fri May 8 13:42:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036474 RMS 0.000004430 Search for a local minimum. Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 Eigenvalues --- 0.00310 0.00426 0.00666 0.00844 0.00951 Eigenvalues --- 0.00989 0.01090 0.01215 0.01399 0.01487 Eigenvalues --- 0.01629 0.01902 0.02081 0.02250 0.02274 Eigenvalues --- 0.02717 0.03443 0.03496 0.03762 0.03860 Eigenvalues --- 0.03986 0.04203 0.04270 0.04813 0.05031 Eigenvalues --- 0.05113 0.05395 0.05716 0.05942 0.06118 Eigenvalues --- 0.06219 0.06440 0.06647 0.06772 0.06949 Eigenvalues --- 0.07147 0.07750 0.07954 0.07990 0.08286 Eigenvalues --- 0.08352 0.08391 0.09624 0.09859 0.10392 Eigenvalues --- 0.11297 0.11555 0.12089 0.12222 0.13484 Eigenvalues --- 0.15204 0.15280 0.15863 0.15933 0.16020 Eigenvalues --- 0.16545 0.17135 0.18245 0.19797 0.21193 Eigenvalues --- 0.22282 0.23294 0.24742 0.24883 0.26394 Eigenvalues --- 0.27761 0.28176 0.29825 0.30189 0.30843 Eigenvalues --- 0.31141 0.31257 0.31260 0.31263 0.31300 Eigenvalues --- 0.31302 0.31330 0.31332 0.31340 0.31340 Eigenvalues --- 0.31351 0.31367 0.31397 0.31440 0.31461 Eigenvalues --- 0.32297 0.33016 0.34116 0.35274 0.36449 Eigenvalues --- 0.36646 0.36726 0.36832 0.38058 0.45396 Eigenvalues --- 0.488791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 68.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014988 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 R2 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 R3 2.90462 0.00000 0.00000 -0.00004 -0.00004 2.90458 R4 2.80744 0.00004 0.00000 0.00007 0.00007 2.80750 R5 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 R6 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 R7 2.76527 0.00000 0.00000 -0.00007 -0.00007 2.76520 R8 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R9 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R10 2.84973 0.00000 0.00000 -0.00002 -0.00002 2.84971 R11 2.11881 0.00000 0.00000 0.00000 0.00000 2.11881 R12 2.13108 0.00000 0.00000 0.00001 0.00001 2.13109 R13 2.78557 0.00000 0.00000 -0.00006 -0.00006 2.78551 R14 3.41152 0.00000 0.00000 0.00019 0.00019 3.41171 R15 2.64359 0.00000 0.00000 -0.00002 -0.00002 2.64357 R16 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 R17 2.14335 -0.00001 0.00000 -0.00002 -0.00002 2.14333 R18 2.81037 0.00000 0.00000 -0.00003 -0.00003 2.81034 R19 2.16316 0.00000 0.00000 -0.00004 -0.00004 2.16312 R20 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 R21 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R22 2.73567 0.00000 0.00000 -0.00004 -0.00004 2.73563 R23 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 R24 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R25 2.78377 0.00000 0.00000 -0.00002 -0.00002 2.78376 R26 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R27 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 R28 2.80343 0.00001 0.00000 0.00000 0.00000 2.80343 R29 2.63559 0.00001 0.00000 0.00004 0.00004 2.63563 R30 2.63572 -0.00002 0.00000 -0.00003 -0.00003 2.63568 R31 2.77089 0.00001 0.00000 -0.00001 -0.00001 2.77088 R32 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R33 2.77078 0.00002 0.00000 0.00004 0.00004 2.77083 R34 2.02929 0.00000 0.00000 0.00000 0.00000 2.02928 R35 2.74774 0.00002 0.00000 0.00005 0.00005 2.74779 R36 2.03541 0.00000 0.00000 -0.00001 -0.00001 2.03540 R37 2.74793 -0.00001 0.00000 -0.00004 -0.00004 2.74789 R38 2.03540 0.00000 0.00000 0.00000 0.00000 2.03540 A1 1.76229 0.00000 0.00000 -0.00004 -0.00004 1.76225 A2 1.90645 0.00000 0.00000 -0.00002 -0.00002 1.90644 A3 2.07941 0.00000 0.00000 -0.00002 -0.00002 2.07938 A4 1.95009 0.00000 0.00000 -0.00004 -0.00004 1.95005 A5 2.10577 0.00000 0.00000 -0.00005 -0.00005 2.10572 A6 1.65870 0.00000 0.00000 0.00017 0.00017 1.65887 A7 1.81355 0.00000 0.00000 0.00002 0.00002 1.81357 A8 1.96812 0.00000 0.00000 0.00000 0.00000 1.96812 A9 1.92445 0.00000 0.00000 -0.00004 -0.00004 1.92441 A10 1.88317 0.00000 0.00000 0.00001 0.00001 1.88317 A11 1.87351 0.00000 0.00000 0.00002 0.00002 1.87353 A12 1.98945 0.00000 0.00000 0.00000 0.00000 1.98945 A13 1.89069 0.00000 0.00000 0.00001 0.00001 1.89070 A14 1.96030 0.00000 0.00000 0.00000 0.00000 1.96029 A15 1.82827 0.00001 0.00000 -0.00002 -0.00002 1.82825 A16 1.90635 0.00000 0.00000 0.00000 0.00000 1.90635 A17 1.88261 0.00000 0.00000 0.00001 0.00001 1.88262 A18 1.99113 0.00000 0.00000 0.00000 0.00000 1.99112 A19 1.77369 0.00000 0.00000 -0.00005 -0.00005 1.77364 A20 2.01314 0.00000 0.00000 0.00008 0.00008 2.01322 A21 2.01482 0.00000 0.00000 -0.00010 -0.00010 2.01472 A22 1.49230 0.00000 0.00000 0.00013 0.00013 1.49243 A23 1.86396 0.00000 0.00000 0.00002 0.00002 1.86398 A24 1.83836 0.00000 0.00000 -0.00004 -0.00004 1.83832 A25 2.73278 0.00000 0.00000 -0.00006 -0.00006 2.73272 A26 1.93622 0.00000 0.00000 0.00009 0.00009 1.93631 A27 1.59156 0.00000 0.00000 0.00008 0.00008 1.59164 A28 1.75008 0.00000 0.00000 0.00001 0.00001 1.75009 A29 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A30 2.14198 0.00000 0.00000 -0.00007 -0.00007 2.14191 A31 1.80852 0.00000 0.00000 -0.00001 -0.00001 1.80852 A32 1.71766 0.00000 0.00000 -0.00001 -0.00001 1.71765 A33 2.04232 0.00000 0.00000 0.00007 0.00007 2.04240 A34 2.67555 0.00000 0.00000 -0.00006 -0.00006 2.67549 A35 1.87213 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2.15486 0.00001 0.00000 0.00006 0.00006 2.15492 A55 1.97165 0.00001 0.00000 0.00002 0.00002 1.97167 A56 2.01721 0.00000 0.00000 0.00001 0.00001 2.01722 A57 2.15843 0.00000 0.00000 -0.00003 -0.00003 2.15840 A58 2.10559 0.00000 0.00000 0.00002 0.00002 2.10560 A59 1.34248 0.00000 0.00000 0.00000 0.00000 1.34248 A60 1.35605 0.00000 0.00000 0.00017 0.00017 1.35622 A61 2.05053 0.00001 0.00000 0.00031 0.00031 2.05084 A62 2.01725 0.00000 0.00000 -0.00003 -0.00003 2.01722 A63 2.15838 0.00000 0.00000 0.00001 0.00001 2.15839 A64 2.10566 0.00000 0.00000 -0.00002 -0.00002 2.10564 A65 2.10418 -0.00001 0.00000 -0.00008 -0.00008 2.10409 A66 2.08266 0.00000 0.00000 0.00004 0.00004 2.08271 A67 2.09243 0.00000 0.00000 0.00004 0.00004 2.09247 A68 2.10426 0.00000 0.00000 -0.00007 -0.00007 2.10420 A69 2.08272 0.00000 0.00000 0.00002 0.00002 2.08273 A70 2.09231 0.00001 0.00000 0.00005 0.00005 2.09236 A71 1.97737 0.00000 0.00000 -0.00022 -0.00022 1.97715 A72 1.88700 0.00000 0.00000 -0.00002 -0.00002 1.88698 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0.00000 0.00000 0.00000 1.50215 D87 -2.81111 0.00000 0.00000 -0.00001 -0.00001 -2.81113 D88 1.47301 0.00000 0.00000 -0.00003 -0.00003 1.47298 D89 -2.79061 0.00000 0.00000 -0.00005 -0.00005 -2.79066 D90 -0.67080 0.00000 0.00000 -0.00005 -0.00005 -0.67086 D91 -0.59529 0.00000 0.00000 0.00000 0.00000 -0.59529 D92 1.42428 0.00000 0.00000 -0.00003 -0.00003 1.42425 D93 -2.73910 0.00000 0.00000 -0.00003 -0.00003 -2.73913 D94 -2.77894 0.00000 0.00000 -0.00003 -0.00003 -2.77897 D95 -0.75937 0.00000 0.00000 -0.00006 -0.00006 -0.75943 D96 1.36044 0.00000 0.00000 -0.00006 -0.00006 1.36038 D97 1.88292 0.00000 0.00000 0.00016 0.00016 1.88308 D98 -1.32389 0.00000 0.00000 0.00004 0.00004 -1.32386 D99 -0.20231 0.00000 0.00000 0.00013 0.00013 -0.20218 D100 2.87407 0.00000 0.00000 0.00000 0.00000 2.87407 D101 -2.26149 0.00000 0.00000 0.00016 0.00016 -2.26133 D102 0.81488 0.00000 0.00000 0.00003 0.00003 0.81492 D103 -3.07884 -0.00001 0.00000 -0.00008 -0.00008 -3.07892 D104 0.12977 0.00000 0.00000 0.00004 0.00004 0.12981 D105 0.12184 -0.00001 0.00000 0.00003 0.00003 0.12187 D106 -2.95274 0.00000 0.00000 0.00015 0.00015 -2.95259 D107 1.86947 0.00000 0.00000 -0.00010 -0.00010 1.86937 D108 3.07866 0.00000 0.00000 0.00011 0.00011 3.07877 D109 -0.12878 -0.00001 0.00000 -0.00047 -0.00047 -0.12925 D110 -1.33120 0.00000 0.00000 -0.00022 -0.00022 -1.33141 D111 -0.12201 0.00000 0.00000 0.00000 0.00000 -0.12201 D112 2.95374 -0.00001 0.00000 -0.00059 -0.00059 2.95315 D113 0.73019 0.00000 0.00000 -0.00004 -0.00004 0.73015 D114 -2.50650 0.00000 0.00000 0.00002 0.00002 -2.50647 D115 -2.47623 -0.00001 0.00000 -0.00016 -0.00016 -2.47639 D116 0.57027 0.00000 0.00000 -0.00009 -0.00009 0.57018 D117 0.47149 0.00000 0.00000 0.00005 0.00005 0.47154 D118 -2.57529 0.00000 0.00000 0.00011 0.00011 -2.57518 D119 -0.72971 0.00000 0.00000 -0.00006 -0.00006 -0.72978 D120 2.50670 -0.00001 0.00000 0.00000 0.00000 2.50670 D121 2.47557 0.00001 0.00000 0.00050 0.00050 2.47608 D122 -0.57120 0.00001 0.00000 0.00057 0.00057 -0.57064 D123 2.92977 0.00000 0.00000 -0.00028 -0.00028 2.92949 D124 0.86004 0.00000 0.00000 -0.00009 -0.00009 0.85994 D125 1.26852 0.00000 0.00000 -0.00013 -0.00013 1.26840 D126 -1.24955 0.00000 0.00000 -0.00004 -0.00004 -1.24959 D127 -0.11620 -0.00001 0.00000 -0.00034 -0.00034 -0.11654 D128 -2.18593 0.00000 0.00000 -0.00016 -0.00016 -2.18609 D129 -1.77744 0.00000 0.00000 -0.00019 -0.00019 -1.77764 D130 1.98767 0.00000 0.00000 -0.00011 -0.00011 1.98756 D131 -2.93000 0.00001 0.00000 0.00046 0.00046 -2.92954 D132 -0.29668 0.00000 0.00000 0.00011 0.00011 -0.29658 D133 0.51863 0.00000 0.00000 0.00002 0.00002 0.51865 D134 1.24933 0.00000 0.00000 0.00011 0.00011 1.24943 D135 0.11626 0.00001 0.00000 0.00040 0.00040 0.11666 D136 2.74957 0.00000 0.00000 0.00004 0.00004 2.74962 D137 -2.71830 0.00000 0.00000 -0.00005 -0.00005 -2.71834 D138 -1.98760 0.00000 0.00000 0.00005 0.00005 -1.98756 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.849189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.123 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1226 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5371 -DE/DX = 0.0 ! ! R4 R(1,32) 1.4856 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1219 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1221 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4633 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1223 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1223 -DE/DX = 0.0 ! ! R10 R(7,10) 1.508 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1212 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1277 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4741 -DE/DX = 0.0 ! ! R14 R(10,32) 1.8053 -DE/DX = 0.0 ! ! R15 R(12,32) 1.3989 -DE/DX = 0.0 ! ! R16 R(13,14) 1.121 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1342 -DE/DX = 0.0 ! ! R18 R(13,16) 1.4872 -DE/DX = 0.0 ! ! R19 R(15,27) 1.1447 -DE/DX = 0.0 ! ! R20 R(16,17) 1.123 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1222 -DE/DX = 0.0 ! ! R22 R(16,19) 1.4477 -DE/DX = 0.0 ! ! R23 R(19,20) 1.1222 -DE/DX = 0.0 ! ! R24 R(19,21) 1.1217 -DE/DX = 0.0 ! ! R25 R(19,22) 1.4731 -DE/DX = 0.0 ! ! R26 R(22,23) 1.1226 -DE/DX = 0.0 ! ! R27 R(22,24) 1.123 -DE/DX = 0.0 ! ! R28 R(22,25) 1.4835 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3947 -DE/DX = 0.0 ! ! R30 R(25,27) 1.3948 -DE/DX = 0.0 ! ! R31 R(26,28) 1.4663 -DE/DX = 0.0 ! ! R32 R(26,29) 1.0739 -DE/DX = 0.0 ! ! R33 R(27,30) 1.4662 -DE/DX = 0.0 ! ! R34 R(27,31) 1.0739 -DE/DX = 0.0 ! ! R35 R(28,32) 1.454 -DE/DX = 0.0 ! ! R36 R(28,33) 1.0771 -DE/DX = 0.0 ! ! R37 R(30,32) 1.4541 -DE/DX = 0.0 ! ! R38 R(30,34) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,3) 100.9715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2318 -DE/DX = 0.0 ! ! A3 A(2,1,32) 119.1411 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.7319 -DE/DX = 0.0 ! ! A5 A(3,1,32) 120.6516 -DE/DX = 0.0 ! ! A6 A(4,1,32) 95.0363 -DE/DX = 0.0 ! ! A7 A(1,4,5) 103.909 -DE/DX = 0.0 ! ! A8 A(1,4,6) 112.7649 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.2628 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8975 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.3442 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.9868 -DE/DX = 0.0 ! ! A13 A(4,7,8) 108.3283 -DE/DX = 0.0 ! ! A14 A(4,7,9) 112.3167 -DE/DX = 0.0 ! ! A15 A(4,7,10) 104.752 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.2258 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.8657 -DE/DX = 0.0 ! ! A18 A(9,7,10) 114.0831 -DE/DX = 0.0 ! ! A19 A(7,10,11) 101.625 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.3443 -DE/DX = 0.0 ! ! A21 A(7,10,13) 115.441 -DE/DX = 0.0 ! ! A22 A(7,10,32) 85.5026 -DE/DX = 0.0 ! ! A23 A(11,10,12) 106.7971 -DE/DX = 0.0 ! ! A24 A(11,10,13) 105.3303 -DE/DX = 0.0 ! ! A25 A(11,10,32) 156.5765 -DE/DX = 0.0 ! ! A26 A(12,10,13) 110.9371 -DE/DX = 0.0 ! ! A27 A(13,10,32) 91.1895 -DE/DX = 0.0 ! ! A28 A(10,13,14) 100.2722 -DE/DX = 0.0 ! ! A29 A(10,13,15) 110.154 -DE/DX = 0.0 ! ! A30 A(10,13,16) 122.7262 -DE/DX = 0.0 ! ! A31 A(14,13,15) 103.6208 -DE/DX = 0.0 ! ! A32 A(14,13,16) 98.4145 -DE/DX = 0.0 ! ! A33 A(15,13,16) 117.0164 -DE/DX = 0.0 ! ! A34 A(13,15,27) 153.2978 -DE/DX = 0.0 ! ! A35 A(13,16,17) 107.2651 -DE/DX = 0.0 ! ! A36 A(13,16,18) 108.5577 -DE/DX = 0.0 ! ! A37 A(13,16,19) 119.5589 -DE/DX = 0.0 ! ! A38 A(17,16,18) 106.7407 -DE/DX = 0.0 ! ! A39 A(17,16,19) 108.0215 -DE/DX = 0.0 ! ! A40 A(18,16,19) 106.0607 -DE/DX = 0.0 ! ! A41 A(16,19,20) 113.2746 -DE/DX = 0.0 ! ! A42 A(16,19,21) 113.0779 -DE/DX = 0.0 ! ! A43 A(16,19,22) 94.7852 -DE/DX = 0.0 ! ! A44 A(20,19,21) 110.8146 -DE/DX = 0.0 ! ! A45 A(20,19,22) 115.1282 -DE/DX = 0.0 ! ! A46 A(21,19,22) 108.879 -DE/DX = 0.0 ! ! A47 A(19,22,23) 109.6055 -DE/DX = 0.0 ! ! A48 A(19,22,24) 113.3959 -DE/DX = 0.0 ! ! A49 A(19,22,25) 103.7581 -DE/DX = 0.0 ! ! A50 A(23,22,24) 103.9968 -DE/DX = 0.0 ! ! A51 A(23,22,25) 114.6 -DE/DX = 0.0 ! ! A52 A(24,22,25) 111.7626 -DE/DX = 0.0 ! ! A53 A(22,25,26) 123.4762 -DE/DX = 0.0 ! ! A54 A(22,25,27) 123.4643 -DE/DX = 0.0 ! ! A55 A(26,25,27) 112.9674 -DE/DX = 0.0 ! ! A56 A(25,26,28) 115.5779 -DE/DX = 0.0 ! ! A57 A(25,26,29) 123.6686 -DE/DX = 0.0 ! ! A58 A(28,26,29) 120.6412 -DE/DX = 0.0 ! ! A59 A(15,27,25) 76.9185 -DE/DX = 0.0 ! ! A60 A(15,27,30) 77.6959 -DE/DX = 0.0 ! ! A61 A(15,27,31) 117.4868 -DE/DX = 0.0 ! ! A62 A(25,27,30) 115.5797 -DE/DX = 0.0 ! ! A63 A(25,27,31) 123.6663 -DE/DX = 0.0 ! ! A64 A(30,27,31) 120.6457 -DE/DX = 0.0 ! ! A65 A(26,28,32) 120.5605 -DE/DX = 0.0 ! ! A66 A(26,28,33) 119.3278 -DE/DX = 0.0 ! ! A67 A(32,28,33) 119.8873 -DE/DX = 0.0 ! ! A68 A(27,30,32) 120.5655 -DE/DX = 0.0 ! ! A69 A(27,30,34) 119.3308 -DE/DX = 0.0 ! ! A70 A(32,30,34) 119.8807 -DE/DX = 0.0 ! ! A71 A(1,32,10) 113.2952 -DE/DX = 0.0 ! ! A72 A(1,32,12) 108.1171 -DE/DX = 0.0 ! ! A73 A(1,32,28) 119.7695 -DE/DX = 0.0 ! ! A74 A(1,32,30) 119.7699 -DE/DX = 0.0 ! ! A75 A(10,32,28) 92.257 -DE/DX = 0.0 ! ! A76 A(10,32,30) 120.915 -DE/DX = 0.0 ! ! A77 A(12,32,28) 60.7578 -DE/DX = 0.0 ! ! A78 A(12,32,30) 130.2344 -DE/DX = 0.0 ! ! A79 A(28,32,30) 83.2373 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -146.5298 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -29.9615 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 98.7114 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -35.6722 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 80.8961 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -150.431 -DE/DX = 0.0 ! ! D7 D(32,1,4,5) 90.2069 -DE/DX = 0.0 ! ! D8 D(32,1,4,6) -153.2248 -DE/DX = 0.0 ! ! D9 D(32,1,4,7) -24.5519 -DE/DX = 0.0 ! ! D10 D(2,1,32,10) -125.0621 -DE/DX = 0.0 ! ! D11 D(2,1,32,12) -166.1505 -DE/DX = 0.0 ! ! D12 D(2,1,32,28) 127.7395 -DE/DX = 0.0 ! ! D13 D(2,1,32,30) 27.8993 -DE/DX = 0.0 ! ! D14 D(3,1,32,10) 109.227 -DE/DX = 0.0 ! ! D15 D(3,1,32,12) 68.1386 -DE/DX = 0.0 ! ! D16 D(3,1,32,28) 2.0286 -DE/DX = 0.0 ! ! D17 D(3,1,32,30) -97.8116 -DE/DX = 0.0 ! ! D18 D(4,1,32,10) -9.7391 -DE/DX = 0.0 ! ! D19 D(4,1,32,12) -50.8274 -DE/DX = 0.0 ! ! D20 D(4,1,32,28) -116.9375 -DE/DX = 0.0 ! ! D21 D(4,1,32,30) 143.2223 -DE/DX = 0.0 ! ! D22 D(1,4,7,8) -57.7701 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) -178.4974 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 57.1545 -DE/DX = 0.0 ! ! D25 D(5,4,7,8) -170.3357 -DE/DX = 0.0 ! ! D26 D(5,4,7,9) 68.937 -DE/DX = 0.0 ! ! D27 D(5,4,7,10) -55.4111 -DE/DX = 0.0 ! ! D28 D(6,4,7,8) 70.2349 -DE/DX = 0.0 ! ! D29 D(6,4,7,9) -50.4923 -DE/DX = 0.0 ! ! D30 D(6,4,7,10) -174.8405 -DE/DX = 0.0 ! ! D31 D(4,7,10,11) 107.7586 -DE/DX = 0.0 ! ! D32 D(4,7,10,12) -7.3222 -DE/DX = 0.0 ! ! D33 D(4,7,10,13) -138.8649 -DE/DX = 0.0 ! ! D34 D(4,7,10,32) -49.6876 -DE/DX = 0.0 ! ! D35 D(8,7,10,11) -136.9938 -DE/DX = 0.0 ! ! D36 D(8,7,10,12) 107.9253 -DE/DX = 0.0 ! ! D37 D(8,7,10,13) -23.6174 -DE/DX = 0.0 ! ! D38 D(8,7,10,32) 65.56 -DE/DX = 0.0 ! ! D39 D(9,7,10,11) -15.4578 -DE/DX = 0.0 ! ! D40 D(9,7,10,12) -130.5386 -DE/DX = 0.0 ! ! D41 D(9,7,10,13) 97.9187 -DE/DX = 0.0 ! ! D42 D(9,7,10,32) -172.904 -DE/DX = 0.0 ! ! D43 D(7,10,13,14) -26.1803 -DE/DX = 0.0 ! ! D44 D(7,10,13,15) 82.5707 -DE/DX = 0.0 ! ! D45 D(7,10,13,16) -133.2325 -DE/DX = 0.0 ! ! D46 D(11,10,13,14) 85.0297 -DE/DX = 0.0 ! ! D47 D(11,10,13,15) -166.2194 -DE/DX = 0.0 ! ! D48 D(11,10,13,16) -22.0225 -DE/DX = 0.0 ! ! D49 D(12,10,13,14) -159.7744 -DE/DX = 0.0 ! ! D50 D(12,10,13,15) -51.0234 -DE/DX = 0.0 ! ! D51 D(12,10,13,16) 93.1734 -DE/DX = 0.0 ! ! D52 D(32,10,13,14) -111.7656 -DE/DX = 0.0 ! ! D53 D(32,10,13,15) -3.0146 -DE/DX = 0.0 ! ! D54 D(32,10,13,16) 141.1822 -DE/DX = 0.0 ! ! D55 D(7,10,32,1) 37.979 -DE/DX = 0.0 ! ! D56 D(7,10,32,28) 161.8946 -DE/DX = 0.0 ! ! D57 D(7,10,32,30) -114.6377 -DE/DX = 0.0 ! ! D58 D(11,10,32,1) -71.1021 -DE/DX = 0.0 ! ! D59 D(11,10,32,28) 52.8134 -DE/DX = 0.0 ! ! D60 D(11,10,32,30) 136.2812 -DE/DX = 0.0 ! ! D61 D(13,10,32,1) 153.4065 -DE/DX = 0.0 ! ! D62 D(13,10,32,28) -82.678 -DE/DX = 0.0 ! ! D63 D(13,10,32,30) 0.7897 -DE/DX = 0.0 ! ! D64 D(10,13,15,27) 121.9069 -DE/DX = 0.0 ! ! D65 D(14,13,15,27) -131.571 -DE/DX = 0.0 ! ! D66 D(16,13,15,27) -24.5596 -DE/DX = 0.0 ! ! D67 D(10,13,16,17) -47.2083 -DE/DX = 0.0 ! ! D68 D(10,13,16,18) 67.7852 -DE/DX = 0.0 ! ! D69 D(10,13,16,19) -170.4867 -DE/DX = 0.0 ! ! D70 D(14,13,16,17) -155.2278 -DE/DX = 0.0 ! ! D71 D(14,13,16,18) -40.2344 -DE/DX = 0.0 ! ! D72 D(14,13,16,19) 81.4937 -DE/DX = 0.0 ! ! D73 D(15,13,16,17) 94.7342 -DE/DX = 0.0 ! ! D74 D(15,13,16,18) -150.2723 -DE/DX = 0.0 ! ! D75 D(15,13,16,19) -28.5442 -DE/DX = 0.0 ! ! D76 D(13,15,27,25) -13.2305 -DE/DX = 0.0 ! ! D77 D(13,15,27,30) -133.5202 -DE/DX = 0.0 ! ! D78 D(13,15,27,31) 108.1453 -DE/DX = 0.0 ! ! D79 D(13,16,19,20) -164.0294 -DE/DX = 0.0 ! ! D80 D(13,16,19,21) -36.8904 -DE/DX = 0.0 ! ! D81 D(13,16,19,22) 75.978 -DE/DX = 0.0 ! ! D82 D(17,16,19,20) 73.0613 -DE/DX = 0.0 ! ! D83 D(17,16,19,21) -159.7997 -DE/DX = 0.0 ! ! D84 D(17,16,19,22) -46.9313 -DE/DX = 0.0 ! ! D85 D(18,16,19,20) -41.0722 -DE/DX = 0.0 ! ! D86 D(18,16,19,21) 86.0667 -DE/DX = 0.0 ! ! D87 D(18,16,19,22) -161.0648 -DE/DX = 0.0 ! ! D88 D(16,19,22,23) 84.3971 -DE/DX = 0.0 ! ! D89 D(16,19,22,24) -159.8901 -DE/DX = 0.0 ! ! D90 D(16,19,22,25) -38.4341 -DE/DX = 0.0 ! ! D91 D(20,19,22,23) -34.1078 -DE/DX = 0.0 ! ! D92 D(20,19,22,24) 81.605 -DE/DX = 0.0 ! ! D93 D(20,19,22,25) -156.939 -DE/DX = 0.0 ! ! D94 D(21,19,22,23) -159.2215 -DE/DX = 0.0 ! ! D95 D(21,19,22,24) -43.5086 -DE/DX = 0.0 ! ! D96 D(21,19,22,25) 77.9473 -DE/DX = 0.0 ! ! D97 D(19,22,25,26) 107.8833 -DE/DX = 0.0 ! ! D98 D(19,22,25,27) -75.8536 -DE/DX = 0.0 ! ! D99 D(23,22,25,26) -11.5913 -DE/DX = 0.0 ! ! D100 D(23,22,25,27) 164.6718 -DE/DX = 0.0 ! ! D101 D(24,22,25,26) -129.5737 -DE/DX = 0.0 ! ! D102 D(24,22,25,27) 46.6894 -DE/DX = 0.0 ! ! D103 D(22,25,26,28) -176.4046 -DE/DX = 0.0 ! ! D104 D(22,25,26,29) 7.4353 -DE/DX = 0.0 ! ! D105 D(27,25,26,28) 6.9808 -DE/DX = 0.0 ! ! D106 D(27,25,26,29) -169.1793 -DE/DX = 0.0 ! ! D107 D(22,25,27,15) 107.113 -DE/DX = 0.0 ! ! D108 D(22,25,27,30) 176.3941 -DE/DX = 0.0 ! ! D109 D(22,25,27,31) -7.3784 -DE/DX = 0.0 ! ! D110 D(26,25,27,15) -76.2719 -DE/DX = 0.0 ! ! D111 D(26,25,27,30) -6.9908 -DE/DX = 0.0 ! ! D112 D(26,25,27,31) 169.2367 -DE/DX = 0.0 ! ! D113 D(25,26,28,32) 41.8369 -DE/DX = 0.0 ! ! D114 D(25,26,28,33) -143.6116 -DE/DX = 0.0 ! ! D115 D(29,26,28,32) -141.8773 -DE/DX = 0.0 ! ! D116 D(29,26,28,33) 32.6742 -DE/DX = 0.0 ! ! D117 D(15,27,30,32) 27.0144 -DE/DX = 0.0 ! ! D118 D(15,27,30,34) -147.553 -DE/DX = 0.0 ! ! D119 D(25,27,30,32) -41.8094 -DE/DX = 0.0 ! ! D120 D(25,27,30,34) 143.6232 -DE/DX = 0.0 ! ! D121 D(31,27,30,32) 141.8399 -DE/DX = 0.0 ! ! D122 D(31,27,30,34) -32.7275 -DE/DX = 0.0 ! ! D123 D(26,28,32,1) 167.8634 -DE/DX = 0.0 ! ! D124 D(26,28,32,10) 49.2764 -DE/DX = 0.0 ! ! D125 D(26,28,32,12) 72.6811 -DE/DX = 0.0 ! ! D126 D(26,28,32,30) -71.5937 -DE/DX = 0.0 ! ! D127 D(33,28,32,1) -6.6577 -DE/DX = 0.0 ! ! D128 D(33,28,32,10) -125.2447 -DE/DX = 0.0 ! ! D129 D(33,28,32,12) -101.84 -DE/DX = 0.0 ! ! D130 D(33,28,32,30) 113.8852 -DE/DX = 0.0 ! ! D131 D(27,30,32,1) -167.8764 -DE/DX = 0.0 ! ! D132 D(27,30,32,10) -16.9986 -DE/DX = 0.0 ! ! D133 D(27,30,32,12) 29.7155 -DE/DX = 0.0 ! ! D134 D(27,30,32,28) 71.5811 -DE/DX = 0.0 ! ! D135 D(34,30,32,1) 6.6612 -DE/DX = 0.0 ! ! D136 D(34,30,32,10) 157.539 -DE/DX = 0.0 ! ! D137 D(34,30,32,12) -155.7469 -DE/DX = 0.0 ! ! D138 D(34,30,32,28) -113.8813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 23 0.156 Angstoms. Leave Link 103 at Fri May 8 13:42:50 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 -2.830641 0.490717 0.848953 2 1 0 -3.094664 0.603246 1.934676 3 1 0 -3.615084 -0.238602 0.512787 4 6 0 -2.980001 1.850472 0.148019 5 1 0 -3.322323 1.584325 -0.886742 6 1 0 -3.768877 2.496279 0.616784 7 6 0 -1.675630 2.501656 0.022002 8 1 0 -1.236972 2.614794 1.048839 9 1 0 -1.748478 3.511563 -0.462081 10 6 0 -0.825605 1.514805 -0.738053 11 1 0 -0.742739 2.012215 -1.739483 12 1 0 -1.297551 0.505717 -0.913443 13 6 0 0.560758 1.371659 -0.258098 14 1 0 0.714975 2.378239 0.210613 15 1 0 0.597601 0.658303 0.622923 16 6 0 1.732928 1.375901 -1.173367 17 1 0 1.495121 0.680732 -2.022726 18 1 0 1.837367 2.402185 -1.615184 19 6 0 3.040638 1.025617 -0.660631 20 1 0 3.879732 1.329892 -1.340855 21 1 0 3.218126 1.397962 0.382424 22 6 0 2.769406 -0.421439 -0.610487 23 1 0 2.963620 -0.876225 -1.618295 24 1 0 3.458747 -0.980760 0.077307 25 6 0 1.358546 -0.500503 -0.158798 26 6 0 0.303545 -0.871124 -0.992332 27 6 0 0.960115 -0.285124 1.160377 28 6 0 -1.031250 -0.812311 -0.388281 29 1 0 0.435965 -1.239177 -1.992412 30 6 0 -0.485921 -0.325399 1.399549 31 1 0 1.646546 -0.157892 1.976331 32 6 0 -1.407566 0.302327 0.466241 33 1 0 -1.763270 -1.556850 -0.652732 34 1 0 -0.857195 -0.747680 2.318215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123016 0.000000 3 H 1.122615 1.732429 0.000000 4 C 1.537059 2.181940 2.213734 0.000000 5 H 2.109589 2.995788 2.316777 1.121940 0.000000 6 H 2.226312 2.403118 2.741175 1.122110 1.814294 7 C 2.462067 3.045643 3.392840 1.463320 2.092584 8 H 2.662975 2.877856 3.752950 2.105662 3.026058 9 H 3.466323 4.001871 4.300968 2.155944 2.524197 10 C 2.754544 3.622574 3.524234 2.353554 2.502107 11 H 3.657087 4.584341 4.288270 2.931581 2.750365 12 H 2.335943 3.369111 2.821188 2.401189 2.294300 13 C 3.674672 4.331377 4.541461 3.595994 3.939383 14 H 4.067138 4.542724 5.068390 3.733002 4.258434 15 H 3.439770 3.918743 4.308513 3.800795 4.301443 16 C 5.069466 5.793321 5.835320 4.917619 5.067657 17 H 5.195658 6.060788 5.778252 5.109515 5.031372 18 H 5.613910 6.337399 6.421156 5.159488 5.274649 19 C 6.085793 6.675024 6.875594 6.130448 6.391444 20 H 7.108346 7.739465 7.878352 7.038728 7.220841 21 H 6.134193 6.549227 7.027667 6.219043 6.665057 22 C 5.858542 6.474190 6.485128 6.228370 6.419389 23 H 6.444323 7.177411 6.944596 6.773579 6.789886 24 H 6.505159 6.993289 7.125976 7.034086 7.313820 25 C 4.421241 5.043012 5.025596 4.944109 5.175611 26 C 3.881760 4.721118 4.245129 4.414653 4.380331 27 C 3.881848 4.222555 4.621037 4.594579 5.101452 28 C 2.542920 3.414323 2.795937 3.343002 3.352811 29 H 4.662254 5.593021 4.867050 5.078997 4.829016 30 C 2.543013 2.820333 3.253543 3.538528 4.113314 31 H 4.662283 4.802097 5.461980 5.364810 5.993510 32 C 1.485632 2.256801 2.273303 2.229478 2.672148 33 H 2.754428 3.623990 2.554492 3.705602 3.514597 34 H 2.754423 2.641660 3.335368 3.995804 4.667639 6 7 8 9 10 6 H 0.000000 7 C 2.176115 0.000000 8 H 2.571237 1.122326 0.000000 9 H 2.505347 1.122299 1.829949 0.000000 10 C 3.385517 1.508012 2.138265 2.216956 0.000000 11 H 3.865724 2.052478 2.895186 2.211630 1.121225 12 H 3.522980 2.236465 2.881393 3.072812 1.127720 13 C 4.558062 2.521266 2.546625 3.154896 1.474060 14 H 4.503758 2.401208 2.137446 2.793839 2.004713 15 H 4.737544 2.987748 2.715680 3.849989 2.147410 16 C 5.893195 3.783451 3.910672 4.145740 2.599016 17 H 6.162215 4.189313 4.543064 4.579317 2.780617 18 H 6.034941 3.877038 4.073547 3.926659 2.940787 19 C 7.082664 4.988774 4.872957 5.399535 3.897838 20 H 7.980854 5.838875 5.791569 6.099892 4.747396 21 H 7.076683 5.029602 4.666121 5.463301 4.197724 22 C 7.264187 5.357506 5.293688 5.991811 4.085268 23 H 7.854672 5.968526 6.078304 6.541665 4.566189 24 H 8.038619 6.204202 5.993468 6.898340 5.024772 25 C 5.989382 4.272222 4.230860 5.083527 3.027791 26 C 5.523883 4.040007 4.323331 4.868255 2.651848 27 C 5.513171 4.001149 3.639939 4.937983 3.167424 28 C 4.410389 3.400873 3.721919 4.383577 2.362223 29 H 6.200180 4.744527 5.186619 5.448232 3.278627 30 C 4.399135 3.362334 3.054801 4.447695 2.840964 31 H 6.182216 4.682890 4.106422 5.562099 4.034517 32 C 3.226744 2.259703 2.390821 3.358154 1.805299 33 H 4.697019 4.115146 4.535961 5.072019 3.212718 34 H 4.679319 4.062095 3.614107 5.163872 3.802710 11 12 13 14 15 11 H 0.000000 12 H 1.805463 0.000000 13 C 2.074589 2.152358 0.000000 14 H 2.462068 2.969866 1.121016 0.000000 15 H 3.034889 2.444443 1.134210 1.772557 0.000000 16 C 2.618074 3.163634 1.487184 1.989048 2.242894 17 H 2.619369 3.010009 2.112895 2.911693 2.793833 18 H 2.612370 3.730515 2.129177 2.143332 3.096332 19 C 4.056013 4.376539 2.536056 2.827961 2.784037 20 H 4.689532 5.259867 3.491374 3.677196 3.883277 21 H 4.535224 4.781915 2.733599 2.693739 2.733512 22 C 4.419555 4.182288 2.866618 3.568345 2.721007 23 H 4.700519 4.534772 3.560458 4.358078 3.602205 24 H 5.469106 5.080706 3.747628 4.339232 3.342212 25 C 3.636993 2.938847 2.037478 2.972845 1.591526 26 C 3.156991 2.113154 2.373886 3.489228 2.243806 27 C 4.072673 3.165946 2.217316 2.838248 1.144695 28 C 3.144350 1.443575 2.705765 3.686134 2.416276 29 H 3.467690 2.685872 3.136859 4.244628 3.235202 30 C 3.922234 2.588326 2.592940 3.188319 1.656755 31 H 4.921923 4.178382 2.917386 3.227623 1.896885 32 C 2.868960 1.398927 2.354239 2.979923 2.042539 33 H 3.867912 2.130504 3.759390 4.729904 3.479642 34 H 4.908669 3.494070 3.624855 4.084737 2.639551 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122216 1.801838 0.000000 19 C 1.447655 2.088749 2.062516 0.000000 20 H 2.153820 2.563733 2.322999 1.122215 0.000000 21 H 2.150997 3.044325 2.627812 1.121654 1.847173 22 C 2.149779 2.198409 3.138624 1.473110 2.198504 23 H 2.604733 2.178112 3.466472 2.130741 2.404826 24 H 3.177498 3.320621 4.115546 2.178283 2.743634 25 C 2.165734 2.210927 3.282671 2.326008 3.332264 26 C 2.669276 2.211295 3.668121 3.346541 4.213675 27 C 2.966919 3.369163 3.961684 3.059851 4.169965 28 C 3.611829 3.359038 4.479647 4.475759 5.441890 29 H 3.031762 2.192894 3.919916 3.699629 4.345592 30 C 3.799685 4.080293 4.682521 4.301884 5.413754 31 H 3.504367 4.088849 4.414679 3.209012 4.266656 32 C 3.701834 3.842361 4.389912 4.645375 5.681286 33 H 4.592982 4.183392 5.437358 5.454056 6.375756 34 H 4.838334 5.139797 5.714363 5.216436 6.335895 21 22 23 24 25 21 H 0.000000 22 C 2.120717 0.000000 23 H 3.039668 1.122598 0.000000 24 H 2.410252 1.122984 1.769504 0.000000 25 C 2.712034 1.483509 2.201718 2.167311 0.000000 26 C 3.941255 2.535447 2.732738 3.333385 1.394693 27 C 2.921747 2.535365 3.476270 2.810714 1.394761 28 C 4.851442 3.827158 4.180431 4.517214 2.420952 29 H 4.509409 2.832553 2.580840 3.672565 2.181499 30 C 4.210045 3.827090 4.616289 4.211678 2.420984 31 H 2.726002 2.832296 3.895128 2.750905 2.181537 32 C 4.754416 4.373817 4.984129 5.047632 2.947301 33 H 5.883602 4.672910 4.872273 5.304177 3.332503 34 H 4.995929 4.672896 5.487372 4.868609 3.332596 26 27 28 29 30 26 C 0.000000 27 C 2.325648 0.000000 28 C 1.466292 2.577169 0.000000 29 H 1.073852 3.335421 2.215440 0.000000 30 C 2.577240 1.466235 1.931528 3.631841 0.000000 31 H 3.335463 1.073851 3.631837 4.287844 2.215435 32 C 2.536202 2.536304 1.454042 3.437996 1.454144 33 H 2.203921 3.510196 1.077092 2.594667 2.712922 34 H 3.510310 2.203896 2.712856 4.527178 1.077085 31 32 33 34 31 H 0.000000 32 C 3.437990 0.000000 33 H 4.527240 2.198901 0.000000 34 H 2.594889 2.198916 3.209712 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5912601 0.6214959 0.5344328 Leave Link 202 at Fri May 8 13:42:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C14H20\ALASO RO\08-May-2009\0\\#p oniom(casscf(6,6)/6-31g(d):am1) opt=conical Guess =read nosymm\\le bicyclo -2 carbone por avoir un cycle plus tendu\\0,1 \C,-2.8306409573,0.4907174484,0.8489531205\H,-3.0946635946,0.603245549 7,1.9346757874\H,-3.615083832,-0.2386019403,0.5127873401\C,-2.98000116 49,1.8504722948,0.1480193721\H,-3.3223226643,1.5843252492,-0.886742263 8\H,-3.7688767657,2.4962792308,0.616784344\C,-1.675630287,2.5016564433 ,0.0220018547\H,-1.2369717026,2.6147936487,1.0488386321\H,-1.748477726 9,3.5115626705,-0.4620814979\C,-0.8256054052,1.514804773,-0.7380528389 \H,-0.7427394272,2.0122154816,-1.7394826769\H,-1.2975507932,0.50571678 57,-0.9134429821\C,0.5607584061,1.3716593065,-0.2580982834\H,0.7149749 89,2.3782392114,0.2106126346\H,0.5976011536,0.6583027924,0.6229229592\ C,1.7329275897,1.3759007722,-1.1733674384\H,1.4951210038,0.6807324974, -2.0227261371\H,1.8373674676,2.4021848237,-1.6151843901\C,3.0406380284 ,1.0256169201,-0.6606309219\H,3.8797321581,1.3298917234,-1.340855244\H ,3.2181263396,1.3979621607,0.3824240563\C,2.7694056542,-0.4214388186,- 0.6104870467\H,2.9636198141,-0.8762252123,-1.6182950199\H,3.4587474461 ,-0.9807601029,0.0773072515\C,1.3585461732,-0.5005032379,-0.1587979332 \C,0.3035446162,-0.871124457,-0.9923318671\C,0.9601148468,-0.285124173 ,1.1603771566\C,-1.0312495013,-0.8123108647,-0.3882807107\H,0.43596524 75,-1.2391770282,-1.9924123873\C,-0.4859208209,-0.325399217,1.39954899 98\H,1.6465459004,-0.1578923771,1.9763314388\C,-1.4075659776,0.3023266 627,0.466240653\H,-1.7632695617,-1.556850424,-0.6527317062\H,-0.857194 6519,-0.7476795931,2.3182147449\\Version=EM64L-GDVRevH.01\HF=0.2136207 \RMSD=4.700e-09\RMSF=1.183e-05\PG=C01 [X(C14H20)]\\@ The archive entry for this job was punched. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 52 minutes 47.3 seconds. File lengths (MBytes): RWF= 419 Int= 0 D2E= 0 Chk= 403 Scr= 1 Normal termination of Gaussian DV at Fri May 8 13:42:56 2009.