Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe /tmp/pbs.3869851.cx1/Gau-23926.inp -scrdir=/tmp/pbs.3869851.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe PID= 23927. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is the private, development version of the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.08, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.08 14-Mar-2010 6-May-2010 ****************************************** %mem=900MB %chk=/work/mvacher/gdv/OniomCI/testgdvh08_IOp.chk ---------------------------------------------------------------------- #p opt freq oniom(casscf(6,6)/6-31g(d):am1) nosymm guess=input geom=co nnectivity pop=full IOp(4/69=2) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,52=2,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/14=-1,18=20,19=15,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/5=15,17=6,18=6,35=1,69=2/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=201/1,2,3; 4/5=15,17=6,18=6,69=2/1,5; 5/5=2,17=1000000,38=6/10; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/5=15,17=6,18=6,35=1,69=2/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/14=-1,18=20,19=15,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1,69=2/1; 5/5=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=2033/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=201/1,2,3; 4/5=5,16=3,17=6,18=6,69=2/1,5; 5/5=2,17=1000000,23=1,38=5/10; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=1023/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1,69=2/1; 5/5=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(-18); 2/9=110,15=1/2; 99//99; Leave Link 1 at Thu May 6 18:39:27 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------- orbitals_flat ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 -0.24909 -2.96723 0.12856 H C 0 1.10106 -2.93893 0.39257 H C 0 1.73448 -1.69145 0.31244 H C 0 1.02015 -0.51626 -0.06304 H C 0 -0.23113 -0.61333 -0.61818 H C 0 -0.88056 -1.84597 -0.48715 H H 0 1.63685 -3.82246 0.67041 H H 0 2.77315 -1.61615 0.55821 H H 0 -0.6991 0.21974 -1.09973 H H 0 -1.88386 -1.9457 -0.8454 H C 0 -1.22 -4.1028 0.46393 L H 1 0. 0. H 0 -0.85491 -5.09227 0.28351 L H 0 -2.06877 -3.91885 -0.16109 L C 0 -1.61389 -3.94987 1.96182 L H 0 -2.64245 -4.2345 2.03896 L H 0 -1.03187 -4.54462 2.63443 L C 0 -1.2964 -2.48947 2.33074 L H 0 -0.26393 -2.43125 2.60554 L H 0 -1.89751 -2.14331 3.14544 L C 0 -1.4125 -1.68306 1.07083 L H 0 -0.80768 -2.18488 0.3447 L H 0 -2.42497 -1.63302 0.72836 L C 0 1.74168 0.78484 0.28068 L H 4 0. 0. H 0 1.66853 1.58839 -0.42207 L H 0 2.77271 0.52052 0.39031 L C 0 1.10907 1.16254 1.62886 L H 0 1.8543 1.60546 2.25604 L H 0 0.28292 1.83837 1.55382 L C 0 0.52209 -0.18138 2.07349 L H 0 1.22632 -0.95322 1.84282 L H 0 0.28607 -0.23563 3.11572 L C 0 -0.83645 -0.26125 1.24224 L H 0 -1.53324 0.3652 1.7589 L H 0 -0.67715 0.1008 0.24804 L NAtoms= 34 NQM= 34 NQMF= 0 NMic= 0 NMicF= 0 NTot= 34. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu May 6 18:39:27 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.376 estimate D2E/DX2 ! ! R2 R(1,6) 1.4266 estimate D2E/DX2 ! ! R3 R(1,11) 1.5312 estimate D2E/DX2 ! ! R4 R(1,21) 0.9853 estimate D2E/DX2 ! ! R5 R(2,3) 1.4014 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.4256 estimate D2E/DX2 ! ! R8 R(3,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.3723 estimate D2E/DX2 ! ! R10 R(4,23) 1.527 estimate D2E/DX2 ! ! R11 R(5,6) 1.3994 estimate D2E/DX2 ! ! R12 R(5,9) 1.07 estimate D2E/DX2 ! ! R13 R(5,34) 1.208 estimate D2E/DX2 ! ! R14 R(6,10) 1.07 estimate D2E/DX2 ! ! R15 R(6,21) 0.9012 estimate D2E/DX2 ! ! R16 R(11,12) 1.07 estimate D2E/DX2 ! ! R17 R(11,13) 1.07 estimate D2E/DX2 ! ! R18 R(11,14) 1.5563 estimate D2E/DX2 ! ! R19 R(14,15) 1.07 estimate D2E/DX2 ! ! R20 R(14,16) 1.07 estimate D2E/DX2 ! ! R21 R(14,17) 1.5394 estimate D2E/DX2 ! ! R22 R(17,18) 1.07 estimate D2E/DX2 ! ! R23 R(17,19) 1.07 estimate D2E/DX2 ! ! R24 R(17,20) 1.5004 estimate D2E/DX2 ! ! R25 R(20,21) 1.07 estimate D2E/DX2 ! ! R26 R(20,22) 1.07 estimate D2E/DX2 ! ! R27 R(20,32) 1.5436 estimate D2E/DX2 ! ! R28 R(23,24) 1.07 estimate D2E/DX2 ! ! R29 R(23,25) 1.07 estimate D2E/DX2 ! ! R30 R(23,26) 1.5364 estimate D2E/DX2 ! ! R31 R(26,27) 1.07 estimate D2E/DX2 ! ! R32 R(26,28) 1.07 estimate D2E/DX2 ! ! R33 R(26,29) 1.5324 estimate D2E/DX2 ! ! R34 R(29,30) 1.07 estimate D2E/DX2 ! ! R35 R(29,31) 1.07 estimate D2E/DX2 ! ! R36 R(29,32) 1.5947 estimate D2E/DX2 ! ! R37 R(32,33) 1.07 estimate D2E/DX2 ! ! R38 R(32,34) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0652 estimate D2E/DX2 ! ! A2 A(2,1,11) 126.5401 estimate D2E/DX2 ! ! A3 A(2,1,21) 119.8584 estimate D2E/DX2 ! ! A4 A(6,1,11) 113.3747 estimate D2E/DX2 ! ! A5 A(11,1,21) 100.4473 estimate D2E/DX2 ! ! A6 A(1,2,3) 116.7977 estimate D2E/DX2 ! ! A7 A(1,2,7) 121.6122 estimate D2E/DX2 ! ! A8 A(3,2,7) 121.5718 estimate D2E/DX2 ! ! A9 A(2,3,4) 121.493 estimate D2E/DX2 ! ! A10 A(2,3,8) 119.2274 estimate D2E/DX2 ! ! A11 A(4,3,8) 119.2674 estimate D2E/DX2 ! ! A12 A(3,4,5) 120.3386 estimate D2E/DX2 ! ! A13 A(3,4,23) 113.9761 estimate D2E/DX2 ! ! A14 A(5,4,23) 125.6037 estimate D2E/DX2 ! ! A15 A(4,5,6) 116.5881 estimate D2E/DX2 ! ! A16 A(4,5,9) 121.7193 estimate D2E/DX2 ! ! A17 A(4,5,34) 90.2733 estimate D2E/DX2 ! ! A18 A(6,5,9) 121.6657 estimate D2E/DX2 ! ! A19 A(6,5,34) 106.3935 estimate D2E/DX2 ! ! A20 A(9,5,34) 72.6001 estimate D2E/DX2 ! ! A21 A(1,6,5) 121.8234 estimate D2E/DX2 ! ! A22 A(1,6,10) 119.0987 estimate D2E/DX2 ! ! A23 A(5,6,10) 119.0713 estimate D2E/DX2 ! ! A24 A(5,6,21) 112.3431 estimate D2E/DX2 ! ! A25 A(10,6,21) 110.4774 estimate D2E/DX2 ! ! A26 A(1,11,12) 115.6276 estimate D2E/DX2 ! ! A27 A(1,11,13) 104.3326 estimate D2E/DX2 ! ! A28 A(1,11,14) 107.3614 estimate D2E/DX2 ! ! A29 A(12,11,13) 109.338 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.8466 estimate D2E/DX2 ! ! A31 A(13,11,14) 110.1534 estimate D2E/DX2 ! ! A32 A(11,14,15) 106.6505 estimate D2E/DX2 ! ! A33 A(11,14,16) 114.3758 estimate D2E/DX2 ! ! A34 A(11,14,17) 105.764 estimate D2E/DX2 ! ! A35 A(15,14,16) 109.2507 estimate D2E/DX2 ! ! A36 A(15,14,17) 115.6798 estimate D2E/DX2 ! ! A37 A(16,14,17) 105.3369 estimate D2E/DX2 ! ! A38 A(14,17,18) 108.1904 estimate D2E/DX2 ! ! A39 A(14,17,19) 111.9333 estimate D2E/DX2 ! ! A40 A(14,17,20) 107.0192 estimate D2E/DX2 ! ! A41 A(18,17,19) 109.2038 estimate D2E/DX2 ! ! A42 A(18,17,20) 105.1341 estimate D2E/DX2 ! ! A43 A(19,17,20) 114.9627 estimate D2E/DX2 ! ! A44 A(17,20,21) 105.9059 estimate D2E/DX2 ! ! A45 A(17,20,22) 111.5381 estimate D2E/DX2 ! ! A46 A(17,20,32) 111.8967 estimate D2E/DX2 ! ! A47 A(21,20,22) 109.8516 estimate D2E/DX2 ! ! A48 A(21,20,32) 107.2417 estimate D2E/DX2 ! ! A49 A(22,20,32) 110.2176 estimate D2E/DX2 ! ! A50 A(1,21,20) 147.3216 estimate D2E/DX2 ! ! A51 A(6,21,20) 113.8486 estimate D2E/DX2 ! ! A52 A(4,23,24) 117.3713 estimate D2E/DX2 ! ! A53 A(4,23,25) 105.5385 estimate D2E/DX2 ! ! A54 A(4,23,26) 102.2651 estimate D2E/DX2 ! ! A55 A(24,23,25) 108.5831 estimate D2E/DX2 ! ! A56 A(24,23,26) 111.3191 estimate D2E/DX2 ! ! A57 A(25,23,26) 111.5663 estimate D2E/DX2 ! ! A58 A(23,26,27) 109.2286 estimate D2E/DX2 ! ! A59 A(23,26,28) 114.3089 estimate D2E/DX2 ! ! A60 A(23,26,29) 101.3458 estimate D2E/DX2 ! ! A61 A(27,26,28) 108.5058 estimate D2E/DX2 ! ! A62 A(27,26,29) 117.3699 estimate D2E/DX2 ! ! A63 A(28,26,29) 106.1714 estimate D2E/DX2 ! ! A64 A(26,29,30) 108.5392 estimate D2E/DX2 ! ! A65 A(26,29,31) 114.3034 estimate D2E/DX2 ! ! A66 A(26,29,32) 102.6506 estimate D2E/DX2 ! ! A67 A(30,29,31) 108.5771 estimate D2E/DX2 ! ! A68 A(30,29,32) 114.3434 estimate D2E/DX2 ! ! A69 A(31,29,32) 108.4992 estimate D2E/DX2 ! ! A70 A(20,32,29) 114.957 estimate D2E/DX2 ! ! A71 A(20,32,33) 110.4793 estimate D2E/DX2 ! ! A72 A(20,32,34) 105.3102 estimate D2E/DX2 ! ! A73 A(29,32,33) 105.888 estimate D2E/DX2 ! ! A74 A(29,32,34) 109.911 estimate D2E/DX2 ! ! A75 A(33,32,34) 110.3348 estimate D2E/DX2 ! ! A76 A(5,34,32) 121.4135 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 13.824 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -167.7088 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -164.439 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 14.0282 estimate D2E/DX2 ! ! D5 D(21,1,2,3) -31.153 estimate D2E/DX2 ! ! D6 D(21,1,2,7) 147.3141 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -11.853 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 169.0929 estimate D2E/DX2 ! ! D9 D(11,1,6,5) 166.6267 estimate D2E/DX2 ! ! D10 D(11,1,6,10) -12.4274 estimate D2E/DX2 ! ! D11 D(2,1,11,12) -41.6918 estimate D2E/DX2 ! ! D12 D(2,1,11,13) -161.8001 estimate D2E/DX2 ! ! D13 D(2,1,11,14) 81.2985 estimate D2E/DX2 ! ! D14 D(6,1,11,12) 139.9459 estimate D2E/DX2 ! ! D15 D(6,1,11,13) 19.8376 estimate D2E/DX2 ! ! D16 D(6,1,11,14) -97.0639 estimate D2E/DX2 ! ! D17 D(21,1,11,12) 178.246 estimate D2E/DX2 ! ! D18 D(21,1,11,13) 58.1377 estimate D2E/DX2 ! ! D19 D(21,1,11,14) -58.7638 estimate D2E/DX2 ! ! D20 D(2,1,21,20) -89.4763 estimate D2E/DX2 ! ! D21 D(11,1,21,20) 54.0313 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -1.7837 estimate D2E/DX2 ! ! D23 D(1,2,3,8) 176.9383 estimate D2E/DX2 ! ! D24 D(7,2,3,4) 179.7484 estimate D2E/DX2 ! ! D25 D(7,2,3,8) -1.5295 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -13.4209 estimate D2E/DX2 ! ! D27 D(2,3,4,23) 163.4745 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 167.8575 estimate D2E/DX2 ! ! D29 D(8,3,4,23) -15.2471 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 15.3349 estimate D2E/DX2 ! ! D31 D(3,4,5,9) -166.525 estimate D2E/DX2 ! ! D32 D(3,4,5,34) 123.8769 estimate D2E/DX2 ! ! D33 D(23,4,5,6) -161.1757 estimate D2E/DX2 ! ! D34 D(23,4,5,9) 16.9644 estimate D2E/DX2 ! ! D35 D(23,4,5,34) -52.6337 estimate D2E/DX2 ! ! D36 D(3,4,23,24) 142.0086 estimate D2E/DX2 ! ! D37 D(3,4,23,25) 20.9163 estimate D2E/DX2 ! ! D38 D(3,4,23,26) -95.8839 estimate D2E/DX2 ! ! D39 D(5,4,23,24) -41.287 estimate D2E/DX2 ! ! D40 D(5,4,23,25) -162.3794 estimate D2E/DX2 ! ! D41 D(5,4,23,26) 80.8204 estimate D2E/DX2 ! ! D42 D(4,5,6,1) -3.2328 estimate D2E/DX2 ! ! D43 D(4,5,6,10) 175.8216 estimate D2E/DX2 ! ! D44 D(4,5,6,21) 44.4265 estimate D2E/DX2 ! ! D45 D(9,5,6,1) 178.626 estimate D2E/DX2 ! ! D46 D(9,5,6,10) -2.3196 estimate D2E/DX2 ! ! D47 D(9,5,6,21) -133.7147 estimate D2E/DX2 ! ! D48 D(34,5,6,1) -102.0223 estimate D2E/DX2 ! ! D49 D(34,5,6,10) 77.0321 estimate D2E/DX2 ! ! D50 D(34,5,6,21) -54.363 estimate D2E/DX2 ! ! D51 D(4,5,34,32) -75.1535 estimate D2E/DX2 ! ! D52 D(6,5,34,32) 42.7477 estimate D2E/DX2 ! ! D53 D(9,5,34,32) 161.5151 estimate D2E/DX2 ! ! D54 D(5,6,21,20) 73.452 estimate D2E/DX2 ! ! D55 D(10,6,21,20) -62.1303 estimate D2E/DX2 ! ! D56 D(1,11,14,15) 143.7128 estimate D2E/DX2 ! ! D57 D(1,11,14,16) -95.4018 estimate D2E/DX2 ! ! D58 D(1,11,14,17) 20.0428 estimate D2E/DX2 ! ! D59 D(12,11,14,15) -89.8013 estimate D2E/DX2 ! ! D60 D(12,11,14,16) 31.0841 estimate D2E/DX2 ! ! D61 D(12,11,14,17) 146.5287 estimate D2E/DX2 ! ! D62 D(13,11,14,15) 30.6946 estimate D2E/DX2 ! ! D63 D(13,11,14,16) 151.58 estimate D2E/DX2 ! ! D64 D(13,11,14,17) -92.9754 estimate D2E/DX2 ! ! D65 D(11,14,17,18) -85.2004 estimate D2E/DX2 ! ! D66 D(11,14,17,19) 154.4307 estimate D2E/DX2 ! ! D67 D(11,14,17,20) 27.6286 estimate D2E/DX2 ! ! D68 D(15,14,17,18) 157.0184 estimate D2E/DX2 ! ! D69 D(15,14,17,19) 36.6495 estimate D2E/DX2 ! ! D70 D(15,14,17,20) -90.1525 estimate D2E/DX2 ! ! D71 D(16,14,17,18) 36.2734 estimate D2E/DX2 ! ! D72 D(16,14,17,19) -84.0955 estimate D2E/DX2 ! ! D73 D(16,14,17,20) 149.1024 estimate D2E/DX2 ! ! D74 D(14,17,20,21) -51.6 estimate D2E/DX2 ! ! D75 D(14,17,20,22) 67.8775 estimate D2E/DX2 ! ! D76 D(14,17,20,32) -168.1324 estimate D2E/DX2 ! ! D77 D(18,17,20,21) 63.2971 estimate D2E/DX2 ! ! D78 D(18,17,20,22) -177.2254 estimate D2E/DX2 ! ! D79 D(18,17,20,32) -53.2353 estimate D2E/DX2 ! ! D80 D(19,17,20,21) -176.5862 estimate D2E/DX2 ! ! D81 D(19,17,20,22) -57.1087 estimate D2E/DX2 ! ! D82 D(19,17,20,32) 66.8814 estimate D2E/DX2 ! ! D83 D(17,20,21,1) 5.2163 estimate D2E/DX2 ! ! D84 D(17,20,21,6) 172.8141 estimate D2E/DX2 ! ! D85 D(22,20,21,1) -115.3635 estimate D2E/DX2 ! ! D86 D(22,20,21,6) 52.2343 estimate D2E/DX2 ! ! D87 D(32,20,21,1) 124.8509 estimate D2E/DX2 ! ! D88 D(32,20,21,6) -67.5513 estimate D2E/DX2 ! ! D89 D(17,20,32,29) 41.083 estimate D2E/DX2 ! ! D90 D(17,20,32,33) -78.6617 estimate D2E/DX2 ! ! D91 D(17,20,32,34) 162.2051 estimate D2E/DX2 ! ! D92 D(21,20,32,29) -74.6388 estimate D2E/DX2 ! ! D93 D(21,20,32,33) 165.6164 estimate D2E/DX2 ! ! D94 D(21,20,32,34) 46.4833 estimate D2E/DX2 ! ! D95 D(22,20,32,29) 165.8099 estimate D2E/DX2 ! ! D96 D(22,20,32,33) 46.0651 estimate D2E/DX2 ! ! D97 D(22,20,32,34) -73.068 estimate D2E/DX2 ! ! D98 D(4,23,26,27) 143.7211 estimate D2E/DX2 ! ! D99 D(4,23,26,28) -94.5157 estimate D2E/DX2 ! ! D100 D(4,23,26,29) 19.2084 estimate D2E/DX2 ! ! D101 D(24,23,26,27) -90.1291 estimate D2E/DX2 ! ! D102 D(24,23,26,28) 31.6341 estimate D2E/DX2 ! ! D103 D(24,23,26,29) 145.3582 estimate D2E/DX2 ! ! D104 D(25,23,26,27) 31.3437 estimate D2E/DX2 ! ! D105 D(25,23,26,28) 153.1069 estimate D2E/DX2 ! ! D106 D(25,23,26,29) -93.169 estimate D2E/DX2 ! ! D107 D(23,26,29,30) 41.141 estimate D2E/DX2 ! ! D108 D(23,26,29,31) 162.4823 estimate D2E/DX2 ! ! D109 D(23,26,29,32) -80.2487 estimate D2E/DX2 ! ! D110 D(27,26,29,30) -77.6829 estimate D2E/DX2 ! ! D111 D(27,26,29,31) 43.6584 estimate D2E/DX2 ! ! D112 D(27,26,29,32) 160.9274 estimate D2E/DX2 ! ! D113 D(28,26,29,30) 160.8334 estimate D2E/DX2 ! ! D114 D(28,26,29,31) -77.8252 estimate D2E/DX2 ! ! D115 D(28,26,29,32) 39.4438 estimate D2E/DX2 ! ! D116 D(26,29,32,20) 159.0427 estimate D2E/DX2 ! ! D117 D(26,29,32,33) -78.7017 estimate D2E/DX2 ! ! D118 D(26,29,32,34) 40.4665 estimate D2E/DX2 ! ! D119 D(30,29,32,20) 41.7064 estimate D2E/DX2 ! ! D120 D(30,29,32,33) 163.9619 estimate D2E/DX2 ! ! D121 D(30,29,32,34) -76.8698 estimate D2E/DX2 ! ! D122 D(31,29,32,20) -79.6324 estimate D2E/DX2 ! ! D123 D(31,29,32,33) 42.6232 estimate D2E/DX2 ! ! D124 D(31,29,32,34) 161.7915 estimate D2E/DX2 ! ! D125 D(20,32,34,5) -40.7069 estimate D2E/DX2 ! ! D126 D(29,32,34,5) 83.6562 estimate D2E/DX2 ! ! D127 D(33,32,34,5) -159.9364 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 Thu May 6 18:39:28 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249085 -2.967226 0.128558 2 6 0 1.101060 -2.938928 0.392569 3 6 0 1.734481 -1.691452 0.312439 4 6 0 1.020148 -0.516261 -0.063040 5 6 0 -0.231127 -0.613334 -0.618176 6 6 0 -0.880563 -1.845971 -0.487145 7 1 0 1.636850 -3.822464 0.670405 8 1 0 2.773147 -1.616151 0.558210 9 1 0 -0.699098 0.219739 -1.099729 10 1 0 -1.883862 -1.945699 -0.845398 11 6 0 -1.219997 -4.102795 0.463926 12 1 0 -0.854911 -5.092271 0.283507 13 1 0 -2.068772 -3.918848 -0.161090 14 6 0 -1.613888 -3.949867 1.961816 15 1 0 -2.642448 -4.234496 2.038956 16 1 0 -1.031865 -4.544623 2.634434 17 6 0 -1.296401 -2.489465 2.330736 18 1 0 -0.263930 -2.431248 2.605535 19 1 0 -1.897507 -2.143307 3.145442 20 6 0 -1.412495 -1.683061 1.070831 21 1 0 -0.807678 -2.184882 0.344696 22 1 0 -2.424972 -1.633025 0.728358 23 6 0 1.741681 0.784842 0.280678 24 1 0 1.668534 1.588389 -0.422074 25 1 0 2.772707 0.520517 0.390309 26 6 0 1.109074 1.162539 1.628858 27 1 0 1.854302 1.605462 2.256038 28 1 0 0.282923 1.838367 1.553823 29 6 0 0.522085 -0.181378 2.073486 30 1 0 1.226324 -0.953220 1.842819 31 1 0 0.286075 -0.235629 3.115723 32 6 0 -0.836449 -0.261250 1.242240 33 1 0 -1.533244 0.365201 1.758899 34 1 0 -0.677149 0.100799 0.248035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376006 0.000000 3 C 2.365575 1.401371 0.000000 4 C 2.766747 2.466463 1.425598 0.000000 5 C 2.469563 2.864388 2.427345 1.372330 0.000000 6 C 1.426557 2.428020 2.738918 2.358114 1.399404 7 H 2.140510 1.070000 2.163073 3.442272 3.930432 8 H 3.338247 2.138470 1.070000 2.160720 3.378638 9 H 3.444988 3.929974 3.401349 2.138277 1.070000 10 H 2.159770 3.380655 3.807577 3.329963 2.135032 11 C 1.531228 2.597495 3.816604 4.261358 3.784858 12 H 2.215141 2.911117 4.274501 4.957399 4.611183 13 H 2.073822 3.363720 4.432861 4.596589 3.809499 14 C 2.487791 3.294765 4.362621 4.777849 4.438563 15 H 3.314178 4.289864 5.348406 5.626568 5.097806 16 H 3.062734 3.486199 4.602708 5.264487 5.164851 17 C 2.484897 3.115498 3.727814 3.871705 3.653869 18 H 2.534346 2.649180 3.130373 3.526659 3.701108 19 H 3.535212 4.147617 4.628328 4.631884 4.391180 20 C 1.972430 2.890536 3.237080 2.926574 2.322216 21 H 0.985293 2.052841 2.589805 2.508285 1.931139 22 H 2.621895 3.775054 4.180604 3.707064 2.768732 23 C 4.250212 3.780130 2.476508 1.526965 2.579692 24 H 4.973337 4.634897 3.361728 2.231337 2.914576 25 H 4.622130 3.842157 2.444746 2.086120 3.365365 26 C 4.598962 4.283749 3.204584 2.385120 3.162123 27 H 5.464419 4.969041 3.829044 3.252021 4.187263 28 H 5.040648 4.984016 4.013438 2.949919 3.315519 29 C 3.484020 3.280972 2.617540 2.219225 2.828243 30 H 3.028488 2.462103 1.773492 1.966148 2.880310 31 H 4.083034 3.922702 3.475010 3.274469 3.788424 32 C 2.984558 3.412600 3.085400 2.283800 1.987844 33 H 3.925830 4.441135 4.123117 3.258259 2.881583 34 H 3.100047 3.524608 3.005374 1.832580 1.207991 6 7 8 9 10 6 C 0.000000 7 H 3.403501 0.000000 8 H 3.807254 2.484265 0.000000 9 H 2.162255 4.992938 4.263301 0.000000 10 H 1.070000 4.267942 4.875085 2.481426 0.000000 11 C 2.472449 2.877984 4.705049 4.626084 2.609236 12 H 3.336618 2.823291 5.032065 5.491363 3.497725 13 H 2.411424 3.798988 5.409619 4.459254 2.096613 14 C 3.310824 3.500182 5.163566 5.253144 3.459773 15 H 3.897496 4.511662 6.194918 5.785167 3.759460 16 H 4.129149 3.391307 5.231135 6.062496 4.426007 17 C 2.920181 3.624575 4.523908 4.411876 3.275457 18 H 3.207407 3.048471 3.752301 4.576689 3.843030 19 H 3.783950 4.630017 5.365321 5.004164 3.995753 20 C 1.654322 3.746451 4.217447 2.973367 1.990754 21 H 0.901184 2.960317 3.631990 2.807198 1.622254 22 H 1.976864 4.614694 5.200930 3.123024 1.693302 23 C 3.793007 4.624948 2.627872 2.860467 4.676374 24 H 4.277495 5.520131 3.528485 2.817464 5.028768 25 H 4.440335 4.497789 2.143255 3.790001 5.412285 26 C 4.181777 5.103669 3.411238 3.406397 4.974008 27 H 5.188153 5.658966 3.755754 4.438609 6.016936 28 H 4.369623 5.887152 4.373347 3.259703 4.976985 29 C 3.360823 4.058183 3.069514 3.423665 4.173883 30 H 3.265687 3.126603 2.117159 3.706976 4.229041 31 H 4.115204 4.546378 3.825211 4.352925 4.829435 32 C 2.346074 4.373380 3.915717 2.394794 2.879701 33 H 3.218694 5.363847 4.890032 2.981395 3.499365 34 H 2.090881 4.574383 3.866351 1.353181 2.615322 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.745865 0.000000 14 C 1.556346 2.167453 2.171316 0.000000 15 H 2.126366 2.648143 2.295417 1.070000 0.000000 16 H 2.222996 2.420348 3.046592 1.070000 1.744921 17 C 2.468532 3.340757 2.974708 1.539374 2.223086 18 H 2.880039 3.580798 3.622792 2.131423 3.038102 19 H 3.389564 4.239583 3.756998 2.178318 2.480387 20 C 2.502100 3.543091 2.635730 2.443937 2.993305 21 H 1.965353 2.908416 2.202910 2.525910 3.230760 22 H 2.760734 3.824835 2.478504 2.747187 2.921064 23 C 5.717877 6.425166 6.069547 6.041816 6.892451 24 H 6.443461 7.176130 6.660723 6.865094 7.651616 25 H 6.109183 6.683892 6.591807 6.457258 7.392705 26 C 5.874128 6.692522 6.254847 5.801903 6.585597 27 H 6.726602 7.489348 7.193817 6.555653 7.373805 28 H 6.224472 7.137374 6.451117 6.104753 6.758167 29 C 4.582908 5.405276 5.067006 4.333170 5.142298 30 H 4.219674 4.888224 4.865003 4.130479 5.076676 31 H 4.924962 5.736746 5.463414 4.328616 5.072140 32 C 3.938318 4.925268 4.106820 3.837720 4.436560 33 H 4.662410 5.693936 4.725063 4.320589 4.739829 34 H 4.243996 5.196233 4.273355 4.496935 5.085724 16 17 18 19 20 16 H 0.000000 17 C 2.094251 0.000000 18 H 2.248759 1.070000 0.000000 19 H 2.603226 1.070000 1.744414 0.000000 20 C 3.283028 1.500375 2.057742 2.179696 0.000000 21 H 3.295685 2.067843 2.338322 3.005600 1.070000 22 H 3.748503 2.138873 2.971709 2.526045 1.070000 23 C 6.452591 4.914648 4.446422 5.479473 4.082121 24 H 7.365341 5.744363 5.390577 6.274503 4.735387 25 H 6.720604 5.420599 4.779258 6.041325 4.778575 26 C 6.177905 4.429005 3.969175 4.718917 3.842804 27 H 6.804168 5.167295 4.572098 5.377767 4.784460 28 H 6.605979 4.672044 4.431113 4.810536 3.938042 29 C 4.665548 2.949633 2.441887 3.294341 2.646312 30 H 4.315582 2.993702 2.233195 3.587680 2.844644 31 H 4.531670 2.863601 2.320245 2.899680 3.026843 32 C 4.508179 2.522166 2.625879 2.879264 1.543617 33 H 5.012416 2.920994 3.185604 2.889256 2.164115 34 H 5.234566 3.380915 3.484224 3.862675 2.097590 21 22 23 24 25 21 H 0.000000 22 H 1.751394 0.000000 23 C 3.914408 4.838129 0.000000 24 H 4.577897 5.334585 1.070000 0.000000 25 H 4.487808 5.636300 1.070000 1.737675 0.000000 26 C 4.065494 4.595167 1.536370 2.168102 2.171144 27 H 5.010596 5.579766 2.141996 2.684602 2.345531 28 H 4.340269 4.479358 2.204266 2.426227 3.047871 29 C 2.961590 3.549900 2.373848 3.267146 2.896729 30 H 2.810432 3.877643 2.393060 3.432939 2.583213 31 H 3.560122 3.873241 3.346286 4.213579 3.766029 32 C 2.122916 2.160843 2.943751 3.530730 3.789849 33 H 3.004886 2.418698 3.617509 4.062539 4.520882 34 H 2.291445 2.508334 2.513905 2.857306 3.478205 26 27 28 29 30 26 C 0.000000 27 H 1.070000 0.000000 28 H 1.070000 1.736831 0.000000 29 C 1.532437 2.236274 2.099195 0.000000 30 H 2.129781 2.666826 2.960825 1.070000 0.000000 31 H 2.200675 2.566712 2.596344 1.070000 1.737610 32 C 2.441661 3.428198 2.399681 1.594668 2.257111 33 H 2.763060 3.641546 2.347496 2.149905 3.059491 34 H 2.494905 3.564313 2.376123 2.202285 2.697684 31 32 33 34 31 H 0.000000 32 C 2.184182 0.000000 33 H 2.347740 1.070000 0.000000 34 H 3.043783 1.070000 1.756564 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): 1.5001818 0.6585794 0.5940469 Leave Link 202 at Thu May 6 18:39:28 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) ONIOM: Cut between C /H 11 and C 1 factor= 0.723886 0.723886 ONIOM: Cut between C /H 23 and C 4 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 6 18:39:28 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 474.273300273 ECS= 6.886518445 EG= 0.739916696 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 481.899735414 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 557.9077646569 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 6 18:39:28 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Thu May 6 18:39:28 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 18:39:28 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Simple Huckel Guess. Leave Link 401 at Thu May 6 18:39:29 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 1.65186063838655 DIIS: error= 4.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 1.65186063838655 IErMin= 1 ErrMin= 4.33D-02 ErrMax= 4.33D-02 EMaxC= 1.00D-01 BMatC= 2.79D-01 BMatP= 2.79D-01 IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.43D-02 MaxDP=2.26D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.934071439640547 Delta-E= -0.717789198746 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.934071439640547 IErMin= 2 ErrMin= 1.49D-02 ErrMax= 1.49D-02 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 2.79D-01 IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 Coeff-Com: -0.100D+00 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.854D-01 0.109D+01 RMSDP=4.08D-03 MaxDP=6.46D-02 DE=-7.18D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.869235772623938 Delta-E= -0.064835667017 Rises=F Damp=F DIIS: error= 4.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.869235772623938 IErMin= 3 ErrMin= 4.51D-03 ErrMax= 4.51D-03 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 2.20D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02 Coeff-Com: -0.566D-01 0.130D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.541D-01 0.124D-01 0.104D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.64D-03 MaxDP=2.72D-02 DE=-6.48D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.860942835170135 Delta-E= -0.008292937454 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.860942835170135 IErMin= 4 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 1.57D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.354D-01-0.665D-01-0.518D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.349D-01-0.656D-01-0.511D+00 0.154D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=1.15D-02 DE=-8.29D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.858778264596822 Delta-E= -0.002164570573 Rises=F Damp=F DIIS: error= 8.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.858778264596822 IErMin= 5 ErrMin= 8.42D-04 ErrMax= 8.42D-04 EMaxC= 1.00D-01 BMatC= 4.95D-05 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.42D-03 Coeff-Com: -0.457D-02 0.241D-02 0.159D+00-0.754D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.453D-02 0.239D-02 0.158D+00-0.748D+00 0.159D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.96D-04 MaxDP=9.00D-03 DE=-2.16D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.858136630267154 Delta-E= -0.000641634330 Rises=F Damp=F DIIS: error= 6.56D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.858136630267154 IErMin= 6 ErrMin= 6.56D-04 ErrMax= 6.56D-04 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 4.95D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.56D-03 Coeff-Com: 0.324D-02-0.128D-02-0.110D+00 0.539D+00-0.145D+01 0.202D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.322D-02-0.127D-02-0.110D+00 0.536D+00-0.144D+01 0.201D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.78D-04 MaxDP=7.75D-03 DE=-6.42D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.857778506982299 Delta-E= -0.000358123285 Rises=F Damp=F DIIS: error= 5.06D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.857778506982299 IErMin= 7 ErrMin= 5.06D-04 ErrMax= 5.06D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 Coeff-Com: 0.159D-02-0.343D-02-0.953D-02-0.392D-01 0.382D+00-0.126D+01 Coeff-Com: 0.193D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.159D-02-0.341D-02-0.948D-02-0.390D-01 0.380D+00-0.125D+01 Coeff: 0.192D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.39D-04 MaxDP=6.44D-03 DE=-3.58D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.857511652297831 Delta-E= -0.000266854684 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.857511652297831 IErMin= 8 ErrMin= 3.78D-04 ErrMax= 3.78D-04 EMaxC= 1.00D-01 BMatC= 7.92D-06 BMatP= 1.10D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: 0.108D-02-0.158D-02-0.157D-01 0.439D-01-0.339D-01 0.133D+00 Coeff-Com: -0.134D+01 0.222D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.108D-02-0.157D-02-0.156D-01 0.437D-01-0.338D-01 0.132D+00 Coeff: -0.134D+01 0.221D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.53D-04 MaxDP=7.38D-03 DE=-2.67D-04 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.857244652783038 Delta-E= -0.000266999515 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.857244652783038 IErMin= 9 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 5.54D-06 BMatP= 7.92D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.582D-03-0.737D-03-0.126D-01 0.473D-01-0.830D-01 0.124D+00 Coeff-Com: -0.152D+00-0.577D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.581D-03-0.735D-03-0.126D-01 0.472D-01-0.828D-01 0.123D+00 Coeff: -0.152D+00-0.575D+00 0.165D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.35D-04 MaxDP=5.18D-03 DE=-2.67D-04 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.857081198416836 Delta-E= -0.000163454366 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.857081198416836 IErMin=10 ErrMin= 2.37D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 5.54D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.488D-03-0.680D-03-0.638D-02 0.182D-01-0.210D-01 0.303D-01 Coeff-Com: 0.326D-01-0.435D+00-0.460D+00 0.184D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.487D-03-0.678D-03-0.636D-02 0.182D-01-0.210D-01 0.303D-01 Coeff: 0.325D-01-0.434D+00-0.458D+00 0.184D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.62D-04 MaxDP=6.64D-03 DE=-1.63D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.856939687620297 Delta-E= -0.000141510797 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.856939687620297 IErMin=11 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 3.45D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.392D-03-0.415D-03-0.718D-02 0.232D-01-0.307D-01 0.263D-01 Coeff-Com: 0.215D-01 0.824D-01-0.755D+00 0.659D+00 0.981D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.392D-03-0.415D-03-0.717D-02 0.231D-01-0.307D-01 0.262D-01 Coeff: 0.215D-01 0.823D-01-0.754D+00 0.657D+00 0.981D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=2.69D-03 DE=-1.42D-04 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.856897787418461 Delta-E= -0.000041900202 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.856897787418461 IErMin=12 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 9.15D-07 BMatP= 2.46D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.704D-04-0.620D-03 0.519D-03 0.756D-02-0.204D-01 0.108D-01 Coeff-Com: 0.138D-01 0.564D-02 0.139D+00-0.753D+00-0.152D+00 0.175D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.703D-04-0.619D-03 0.519D-03 0.755D-02-0.204D-01 0.108D-01 Coeff: 0.137D-01 0.563D-02 0.139D+00-0.752D+00-0.152D+00 0.175D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.03D-04 MaxDP=4.81D-03 DE=-4.19D-05 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.856860097887420 Delta-E= -0.000037689531 Rises=F Damp=F DIIS: error= 9.41D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.856860097887420 IErMin=13 ErrMin= 9.41D-05 ErrMax= 9.41D-05 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 9.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-04-0.923D-04 0.196D-02-0.735D-02 0.189D-01-0.369D-01 Coeff-Com: 0.503D-01 0.421D-01 0.264D-02-0.339D+00-0.369D+00 0.988D+00 Coeff-Com: 0.648D+00 Coeff: -0.588D-04-0.923D-04 0.196D-02-0.735D-02 0.189D-01-0.369D-01 Coeff: 0.503D-01 0.421D-01 0.264D-02-0.339D+00-0.369D+00 0.988D+00 Coeff: 0.648D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=1.14D-03 DE=-3.77D-05 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.856854394204106 Delta-E= -0.000005703683 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.856854394204106 IErMin=14 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 6.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.253D-03-0.214D-02 0.104D-01-0.209D-01 0.247D-01 Coeff-Com: -0.240D-01 0.294D-01-0.287D-01 0.172D+00 0.812D-01-0.709D+00 Coeff-Com: -0.139D+00 0.161D+01 Coeff: 0.131D-03-0.253D-03-0.214D-02 0.104D-01-0.209D-01 0.247D-01 Coeff: -0.240D-01 0.294D-01-0.287D-01 0.172D+00 0.812D-01-0.709D+00 Coeff: -0.139D+00 0.161D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.81D-05 MaxDP=1.23D-03 DE=-5.70D-06 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.856852193924397 Delta-E= -0.000002200280 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.856852193924397 IErMin=15 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-04 0.794D-04-0.148D-02 0.351D-02-0.666D-02 0.113D-01 Coeff-Com: -0.192D-01 0.160D-01-0.153D-02 0.272D-01 0.184D-01-0.116D+00 Coeff-Com: -0.154D+00 0.175D+00 0.105D+01 Coeff: 0.463D-04 0.794D-04-0.148D-02 0.351D-02-0.666D-02 0.113D-01 Coeff: -0.192D-01 0.160D-01-0.153D-02 0.272D-01 0.184D-01-0.116D+00 Coeff: -0.154D+00 0.175D+00 0.105D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=3.54D-04 DE=-2.20D-06 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.856851866925126 Delta-E= -0.000000326999 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.856851866925126 IErMin=16 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-05-0.304D-04 0.759D-04-0.213D-03 0.155D-02-0.430D-02 Coeff-Com: -0.458D-03 0.313D-02 0.378D-02-0.127D-01-0.154D-01 0.805D-01 Coeff-Com: 0.344D-01-0.269D+00-0.337D+00 0.152D+01 Coeff: 0.885D-05-0.304D-04 0.759D-04-0.213D-03 0.155D-02-0.430D-02 Coeff: -0.458D-03 0.313D-02 0.378D-02-0.127D-01-0.154D-01 0.805D-01 Coeff: 0.344D-01-0.269D+00-0.337D+00 0.152D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=1.52D-04 DE=-3.27D-07 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.856851792017210 Delta-E= -0.000000074908 Rises=F Damp=F DIIS: error= 3.57D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.856851792017210 IErMin=17 ErrMin= 3.57D-06 ErrMax= 3.57D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 7.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.115D-04-0.270D-03 0.945D-03-0.175D-02 0.311D-02 Coeff-Com: -0.310D-02-0.782D-03 0.360D-04 0.523D-02 0.197D-02-0.158D-01 Coeff-Com: -0.167D-01 0.889D-01 0.101D+00-0.806D+00 0.164D+01 Coeff: 0.129D-04-0.115D-04-0.270D-03 0.945D-03-0.175D-02 0.311D-02 Coeff: -0.310D-02-0.782D-03 0.360D-04 0.523D-02 0.197D-02-0.158D-01 Coeff: -0.167D-01 0.889D-01 0.101D+00-0.806D+00 0.164D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=4.66D-05 DE=-7.49D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.856851778144005 Delta-E= -0.000000013873 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.856851778144005 IErMin=18 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-05-0.121D-04-0.683D-04 0.291D-03-0.417D-03-0.218D-03 Coeff-Com: -0.201D-03 0.515D-03 0.611D-03-0.337D-02-0.718D-03 0.122D-01 Coeff-Com: 0.469D-02-0.373D-01-0.345D-01 0.319D+00-0.999D+00 0.174D+01 Coeff: 0.552D-05-0.121D-04-0.683D-04 0.291D-03-0.417D-03-0.218D-03 Coeff: -0.201D-03 0.515D-03 0.611D-03-0.337D-02-0.718D-03 0.122D-01 Coeff: 0.469D-02-0.373D-01-0.345D-01 0.319D+00-0.999D+00 0.174D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.15D-05 DE=-1.39D-08 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.856851774734992 Delta-E= -0.000000003409 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.856851774734992 IErMin=19 ErrMin= 7.46D-07 ErrMax= 7.46D-07 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-05-0.254D-05-0.844D-04 0.301D-03-0.463D-03 0.298D-03 Coeff-Com: 0.180D-03-0.360D-03-0.328D-03 0.210D-02-0.259D-03-0.488D-02 Coeff-Com: -0.232D-02 0.156D-01 0.203D-01-0.159D+00 0.536D+00-0.134D+01 Coeff-Com: 0.193D+01 Coeff: 0.419D-05-0.254D-05-0.844D-04 0.301D-03-0.463D-03 0.298D-03 Coeff: 0.180D-03-0.360D-03-0.328D-03 0.210D-02-0.259D-03-0.488D-02 Coeff: -0.232D-02 0.156D-01 0.203D-01-0.159D+00 0.536D+00-0.134D+01 Coeff: 0.193D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=1.41D-05 DE=-3.41D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.856851773875633 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.856851773875633 IErMin=20 ErrMin= 3.73D-07 ErrMax= 3.73D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 5.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-05-0.424D-06-0.315D-04 0.879D-04-0.107D-03-0.722D-04 Coeff-Com: -0.153D-04 0.135D-03 0.954D-04-0.500D-03 0.262D-04 0.127D-02 Coeff-Com: 0.304D-03-0.325D-02-0.596D-02 0.382D-01-0.127D+00 0.366D+00 Coeff-Com: -0.932D+00 0.166D+01 Coeff: 0.120D-05-0.424D-06-0.315D-04 0.879D-04-0.107D-03-0.722D-04 Coeff: -0.153D-04 0.135D-03 0.954D-04-0.500D-03 0.262D-04 0.127D-02 Coeff: 0.304D-03-0.325D-02-0.596D-02 0.382D-01-0.127D+00 0.366D+00 Coeff: -0.932D+00 0.166D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=7.72D-06 DE=-8.59D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.856851773717381 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.856851773717381 IErMin=20 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-06-0.904D-06 0.247D-04-0.790D-04 0.166D-03-0.151D-03 Coeff-Com: 0.718D-04-0.435D-04 0.150D-03-0.143D-03-0.109D-03 0.790D-04 Coeff-Com: -0.395D-03 0.167D-02-0.803D-02 0.233D-01-0.601D-01 0.194D+00 Coeff-Com: -0.784D+00 0.163D+01 Coeff: 0.294D-06-0.904D-06 0.247D-04-0.790D-04 0.166D-03-0.151D-03 Coeff: 0.718D-04-0.435D-04 0.150D-03-0.143D-03-0.109D-03 0.790D-04 Coeff: -0.395D-03 0.167D-02-0.803D-02 0.233D-01-0.601D-01 0.194D+00 Coeff: -0.784D+00 0.163D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=3.01D-06 DE=-1.58D-10 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.856851773689073 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 7.89D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.856851773689073 IErMin=20 ErrMin= 7.89D-08 ErrMax= 7.89D-08 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 2.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-06-0.910D-05 0.480D-04-0.107D-03 0.851D-04-0.203D-04 Coeff-Com: 0.986D-05 0.505D-05 0.609D-04-0.189D-03-0.970D-04 0.801D-03 Coeff-Com: -0.716D-03-0.129D-03 0.592D-03-0.897D-02 0.178D-01 0.128D+00 Coeff-Com: -0.742D+00 0.161D+01 Coeff: -0.733D-06-0.910D-05 0.480D-04-0.107D-03 0.851D-04-0.203D-04 Coeff: 0.986D-05 0.505D-05 0.609D-04-0.189D-03-0.970D-04 0.801D-03 Coeff: -0.716D-03-0.129D-03 0.592D-03-0.897D-02 0.178D-01 0.128D+00 Coeff: -0.742D+00 0.161D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=8.15D-07 DE=-2.83D-11 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.856851773684866 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.856851773684866 IErMin=20 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 8.15D-14 BMatP= 4.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-05-0.309D-04 0.595D-04-0.431D-04 0.245D-04-0.179D-04 Coeff-Com: -0.582D-05-0.302D-04 0.803D-04 0.352D-04-0.337D-03 0.247D-03 Coeff-Com: 0.492D-03-0.185D-02 0.691D-02-0.143D-01-0.247D-01 0.216D+00 Coeff-Com: -0.892D+00 0.171D+01 Coeff: 0.696D-05-0.309D-04 0.595D-04-0.431D-04 0.245D-04-0.179D-04 Coeff: -0.582D-05-0.302D-04 0.803D-04 0.352D-04-0.337D-03 0.247D-03 Coeff: 0.492D-03-0.185D-02 0.691D-02-0.143D-01-0.247D-01 0.216D+00 Coeff: -0.892D+00 0.171D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=3.24D-07 DE=-4.21D-12 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 3: E= 0.856851773683275 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.856851773683275 IErMin=20 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 8.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.04D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.32D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.32D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.33D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.45D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.915D-05 0.144D-04-0.639D-04-0.266D-04 0.216D-03 0.457D-05 Coeff-Com: -0.879D-03 0.301D-02-0.837D-02 0.171D-01-0.267D-01 0.274D-01 Coeff-Com: 0.919D-01-0.664D+00 0.156D+01 Coeff: 0.915D-05 0.144D-04-0.639D-04-0.266D-04 0.216D-03 0.457D-05 Coeff: -0.879D-03 0.301D-02-0.837D-02 0.171D-01-0.267D-01 0.274D-01 Coeff: 0.919D-01-0.664D+00 0.156D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.24D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 3: E= 0.856851773681910 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.94D-09 at cycle 25 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.856851773681910 IErMin=16 ErrMin= 4.94D-09 ErrMax= 4.94D-09 EMaxC= 1.00D-01 BMatC= 3.20D-15 BMatP= 1.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.61D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.728D-05 0.141D-04 0.132D-04-0.675D-04-0.814D-06 0.368D-03 Coeff-Com: -0.119D-02 0.341D-02-0.740D-02 0.107D-01-0.134D-01-0.136D-01 Coeff-Com: 0.220D+00-0.970D+00 0.177D+01 Coeff: -0.728D-05 0.141D-04 0.132D-04-0.675D-04-0.814D-06 0.368D-03 Coeff: -0.119D-02 0.341D-02-0.740D-02 0.107D-01-0.134D-01-0.136D-01 Coeff: 0.220D+00-0.970D+00 0.177D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=7.24D-08 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 26 Pass 2 IDiag 1: RMSDP=5.88D-09 MaxDP=7.24D-08 DE=-1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.856851773682 A.U. after 26 cycles Convg = 0.5879D-08 -V/T = 1.0160 KE=-5.338747700755D+01 PE=-1.008164730294D+03 EE= 5.045012944183D+02 Leave Link 502 at Thu May 6 18:39:29 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.77665 -1.45800 -1.29952 -1.27054 -1.14865 Alpha occ. eigenvalues -- -1.13326 -1.05041 -0.94858 -0.92438 -0.87203 Alpha occ. eigenvalues -- -0.80933 -0.76827 -0.72069 -0.65824 -0.65107 Alpha occ. eigenvalues -- -0.62111 -0.60680 -0.58338 -0.55832 -0.54450 Alpha occ. eigenvalues -- -0.53482 -0.52199 -0.51561 -0.51175 -0.47603 Alpha occ. eigenvalues -- -0.47187 -0.45686 -0.45359 -0.44744 -0.44128 Alpha occ. eigenvalues -- -0.43580 -0.43081 -0.42416 -0.41854 -0.40292 Alpha occ. eigenvalues -- -0.36332 -0.30994 -0.25437 Alpha virt. eigenvalues -- 0.00739 0.03951 0.08635 0.11241 0.11541 Alpha virt. eigenvalues -- 0.12704 0.13188 0.14067 0.14420 0.14693 Alpha virt. eigenvalues -- 0.14784 0.15261 0.15536 0.15596 0.16078 Alpha virt. eigenvalues -- 0.16252 0.16571 0.16911 0.17563 0.17689 Alpha virt. eigenvalues -- 0.17859 0.18166 0.18267 0.18545 0.18873 Alpha virt. eigenvalues -- 0.18920 0.19029 0.19111 0.19314 0.19550 Alpha virt. eigenvalues -- 0.19606 0.19953 0.20053 0.20258 0.21457 Alpha virt. eigenvalues -- 0.21632 0.22230 0.22824 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.77665 -1.45800 -1.29952 -1.27054 -1.14865 1 1 C 1S 0.35071 -0.21998 -0.05820 0.28296 0.24940 2 1PX -0.05236 0.07650 -0.05671 0.13116 -0.10035 3 1PY 0.10691 0.00499 -0.11301 -0.04536 0.01934 4 1PZ 0.01080 -0.01916 0.07371 0.02202 -0.04826 5 2 C 1S 0.17203 -0.01782 -0.09958 0.46190 -0.07396 6 1PX -0.06962 0.06037 0.00590 -0.02091 -0.09199 7 1PY 0.04479 0.04618 -0.04393 0.07333 -0.07386 8 1PZ -0.01083 0.00155 0.03035 -0.01919 -0.01207 9 3 C 1S 0.14183 0.18071 -0.08395 0.41667 -0.26126 10 1PX -0.06397 -0.02941 0.04140 -0.06180 0.03998 11 1PY 0.00430 0.08447 0.03140 -0.05847 -0.01845 12 1PZ -0.00449 -0.00070 0.02835 -0.00406 0.02248 13 4 C 1S 0.20276 0.37272 -0.05965 0.17247 -0.25429 14 1PX -0.06269 -0.01001 0.07586 0.12013 0.05470 15 1PY -0.03435 0.04671 0.08739 -0.08127 0.10403 16 1PZ 0.01221 0.04744 0.06279 0.03101 0.04529 17 5 C 1S 0.28182 0.21248 -0.25132 -0.15216 -0.23000 18 1PX -0.01387 0.07640 0.01721 0.10670 -0.08138 19 1PY -0.07106 0.05793 0.07888 -0.01756 -0.04664 20 1PZ 0.07489 0.06031 -0.00764 -0.03238 -0.03622 21 6 C 1S 0.41707 -0.11167 -0.26321 -0.11047 0.18866 22 1PX 0.03933 0.03542 -0.06088 0.07569 -0.04146 23 1PY -0.00772 0.10825 -0.05687 -0.11943 -0.15471 24 1PZ 0.12226 -0.05259 0.00438 -0.02318 0.04711 25 7 H 1S 0.03936 -0.01007 -0.01730 0.15115 -0.02552 26 8 H 1S 0.03284 0.06509 -0.00997 0.13912 -0.08280 27 9 H 1S 0.07782 0.07947 -0.07218 -0.07914 -0.08502 28 10 H 1S 0.12745 -0.05338 -0.06908 -0.06522 0.08657 29 11 C 1S 0.15772 -0.21773 0.25532 0.17666 0.10136 30 1PX 0.02002 -0.01080 -0.02775 0.04317 0.04204 31 1PY 0.06965 -0.05468 0.00742 0.01580 0.05000 32 1PZ 0.00356 -0.02016 0.09261 0.00291 -0.09326 33 12 H 1S 0.03886 -0.06367 0.08658 0.07147 0.03146 34 13 H 1S 0.06654 -0.08439 0.08467 0.05141 0.05888 35 14 C 1S 0.10685 -0.18183 0.40777 0.07805 -0.24329 36 1PX 0.01726 -0.01867 0.02464 0.01781 -0.00094 37 1PY 0.03610 -0.03348 0.06354 -0.02194 -0.05740 38 1PZ -0.03018 0.03881 -0.02509 -0.03478 -0.06018 39 15 H 1S 0.03099 -0.05890 0.14284 0.02459 -0.09231 40 16 H 1S 0.03046 -0.05731 0.14498 0.03188 -0.10141 41 17 C 1S 0.15903 -0.15174 0.38301 -0.07617 -0.31974 42 1PX 0.01060 0.00855 -0.01480 0.01246 0.01711 43 1PY 0.01155 0.03487 -0.05993 -0.06447 0.03231 44 1PZ -0.06851 0.04796 -0.03708 0.02062 -0.01223 45 18 H 1S 0.06806 -0.04223 0.14241 -0.01534 -0.11983 46 19 H 1S 0.04122 -0.04036 0.13436 -0.03646 -0.13172 47 20 C 1S 0.34482 -0.12778 0.11132 -0.26401 -0.06268 48 1PX 0.07170 0.00804 -0.02340 0.00038 0.01341 49 1PY -0.02158 0.10039 -0.06076 -0.09207 -0.03078 50 1PZ -0.07775 0.01726 0.14344 0.00946 -0.13802 51 21 H 1S 0.32123 -0.14083 -0.06204 -0.02223 0.13976 52 22 H 1S 0.11568 -0.05348 0.03537 -0.10885 -0.01195 53 23 C 1S 0.07580 0.33675 0.18723 0.12628 0.18339 54 1PX -0.02520 -0.06558 -0.01855 0.01179 -0.00451 55 1PY -0.02535 -0.05610 0.01346 -0.04007 0.08190 56 1PZ 0.00670 0.04519 0.06245 0.00090 0.10235 57 24 H 1S 0.02210 0.10422 0.05970 0.03565 0.06959 58 25 H 1S 0.02443 0.11551 0.06633 0.06589 0.06248 59 26 C 1S 0.06805 0.31943 0.27606 0.02280 0.38365 60 1PX -0.01040 -0.00924 -0.00392 0.03698 0.01524 61 1PY -0.02630 -0.07776 -0.04634 -0.00274 -0.01495 62 1PZ -0.01346 -0.05225 -0.01546 -0.02307 -0.01029 63 27 H 1S 0.01674 0.09619 0.09532 0.01378 0.15246 64 28 H 1S 0.02664 0.11261 0.09844 -0.00976 0.14126 65 29 C 1S 0.11773 0.29442 0.24279 -0.06156 0.15290 66 1PX -0.01857 0.01894 0.00900 0.07925 0.05573 67 1PY -0.01124 0.04716 0.04556 -0.00733 0.10820 68 1PZ -0.04097 -0.07611 -0.01336 0.00501 0.00873 69 30 H 1S 0.06713 0.13425 0.08070 0.04548 0.01122 70 31 H 1S 0.03383 0.08097 0.09253 -0.03129 0.05286 71 32 C 1S 0.21943 0.19259 0.08532 -0.30682 -0.09438 72 1PX 0.01558 0.08482 0.02839 0.03297 0.02798 73 1PY -0.06339 0.04625 0.00691 0.04135 0.03678 74 1PZ -0.04841 -0.01487 0.08319 0.03198 0.04183 75 33 H 1S 0.05761 0.06133 0.04876 -0.11221 -0.02549 76 34 H 1S 0.14059 0.14538 -0.03486 -0.15302 -0.09262 6 7 8 9 10 O O O O O Eigenvalues -- -1.13326 -1.05041 -0.94858 -0.92438 -0.87203 1 1 C 1S -0.04539 0.08037 0.00920 0.16050 0.29268 2 1PX -0.14086 0.03341 -0.10526 0.22781 -0.00966 3 1PY -0.05396 -0.14253 -0.12681 -0.10017 -0.02324 4 1PZ -0.03238 0.01007 0.04243 0.06845 0.00835 5 2 C 1S -0.30201 0.09131 -0.09008 0.35953 -0.12533 6 1PX -0.01764 -0.03064 0.02022 -0.10200 -0.22889 7 1PY -0.04893 -0.04622 -0.00923 -0.14180 -0.08695 8 1PZ -0.00948 -0.00312 0.01370 -0.00364 -0.02082 9 3 C 1S -0.16976 -0.07728 0.09452 -0.26519 -0.27914 10 1PX 0.01819 -0.02813 0.03961 -0.02390 -0.08625 11 1PY 0.13267 -0.06163 0.09883 -0.19349 0.14487 12 1PZ -0.04706 0.01337 -0.00170 -0.00416 -0.03169 13 4 C 1S 0.24284 -0.08205 0.14516 -0.14977 0.22838 14 1PX -0.05123 -0.15697 0.13526 -0.12428 -0.09376 15 1PY 0.10478 -0.04994 0.05734 0.17425 0.07340 16 1PZ -0.07924 -0.01759 0.05350 -0.07858 -0.04587 17 5 C 1S 0.30780 0.17072 -0.23509 0.12548 0.05716 18 1PX 0.04734 -0.02089 0.06014 -0.03962 0.20417 19 1PY 0.01639 0.04917 0.10974 0.13260 0.05854 20 1PZ -0.01714 0.02888 0.06846 0.00737 0.02082 21 6 C 1S 0.12510 -0.08085 -0.22193 -0.18259 -0.12412 22 1PX 0.01116 0.05071 -0.09830 0.05637 0.15950 23 1PY 0.06076 0.05855 -0.08870 0.05987 -0.14294 24 1PZ -0.06394 -0.06740 0.09700 -0.00887 0.02058 25 7 H 1S -0.10560 0.04954 -0.02590 0.18390 -0.08034 26 8 H 1S -0.05798 -0.04895 0.06398 -0.12876 -0.16211 27 9 H 1S 0.12347 0.08714 -0.08133 0.11810 -0.00608 28 10 H 1S 0.05530 -0.04374 -0.04823 -0.10334 -0.13957 29 11 C 1S 0.28060 0.36478 0.30081 -0.04195 -0.00789 30 1PX -0.04170 0.00588 0.00385 0.08638 0.11566 31 1PY -0.01439 -0.04998 -0.00881 0.00068 0.08819 32 1PZ 0.03999 0.01303 -0.07929 -0.00353 -0.09552 33 12 H 1S 0.10753 0.17149 0.13559 0.00108 -0.01838 34 13 H 1S 0.11791 0.13348 0.14621 -0.05993 -0.02627 35 14 C 1S 0.24670 0.13696 -0.20427 -0.05428 -0.23678 36 1PX -0.00049 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1PX 0.99930 11 1PY 0.90933 12 1PZ 1.18727 13 4 C 1S 1.20841 14 1PX 0.93420 15 1PY 0.95267 16 1PZ 0.88731 17 5 C 1S 1.17715 18 1PX 1.00000 19 1PY 0.94988 20 1PZ 1.15645 21 6 C 1S 1.14914 22 1PX 1.00651 23 1PY 0.96045 24 1PZ 0.76229 25 7 H 1S 0.86653 26 8 H 1S 0.86995 27 9 H 1S 0.85416 28 10 H 1S 0.87193 29 11 C 1S 1.20661 30 1PX 0.96140 31 1PY 0.96968 32 1PZ 0.95410 33 12 H 1S 0.90659 34 13 H 1S 0.92910 35 14 C 1S 1.21719 36 1PX 1.01267 37 1PY 0.97597 38 1PZ 0.96104 39 15 H 1S 0.91926 40 16 H 1S 0.91642 41 17 C 1S 1.20135 42 1PX 1.03489 43 1PY 0.93133 44 1PZ 0.93381 45 18 H 1S 0.90720 46 19 H 1S 0.90808 47 20 C 1S 1.27039 48 1PX 1.06119 49 1PY 1.01693 50 1PZ 1.06030 51 21 H 1S 0.56974 52 22 H 1S 0.91945 53 23 C 1S 1.20822 54 1PX 0.99848 55 1PY 0.94294 56 1PZ 0.97731 57 24 H 1S 0.90991 58 25 H 1S 0.90832 59 26 C 1S 1.21142 60 1PX 0.99993 61 1PY 0.97815 62 1PZ 0.96863 63 27 H 1S 0.91487 64 28 H 1S 0.91881 65 29 C 1S 1.23108 66 1PX 0.97264 67 1PY 0.99254 68 1PZ 0.98935 69 30 H 1S 0.86479 70 31 H 1S 0.92151 71 32 C 1S 1.25954 72 1PX 0.97409 73 1PY 0.96528 74 1PZ 1.04880 75 33 H 1S 0.92142 76 34 H 1S 0.80750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.454378 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.999507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.308919 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.982585 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.283487 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.878383 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 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0.000000 0.000000 0.864787 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.921514 0.000000 0.000000 0.000000 32 C 0.000000 4.247703 0.000000 0.000000 33 H 0.000000 0.000000 0.921418 0.000000 34 H 0.000000 0.000000 0.000000 0.807497 Mulliken atomic charges: 1 1 C -0.454378 2 C 0.000493 3 C -0.308919 4 C 0.017415 5 C -0.283487 6 C 0.121617 7 H 0.133472 8 H 0.130048 9 H 0.145843 10 H 0.128072 11 C -0.091789 12 H 0.093406 13 H 0.070905 14 C -0.166870 15 H 0.080740 16 H 0.083584 17 C -0.101384 18 H 0.092801 19 H 0.091924 20 C -0.408805 21 H 0.430260 22 H 0.080547 23 C -0.126947 24 H 0.090087 25 H 0.091685 26 C -0.158131 27 H 0.085133 28 H 0.081193 29 C -0.185597 30 H 0.135213 31 H 0.078486 32 C -0.247703 33 H 0.078582 34 H 0.192503 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.454378 2 C 0.133965 3 C -0.178870 4 C 0.017415 5 C -0.137644 6 C 0.679949 11 C 0.072521 14 C -0.002545 17 C 0.083341 20 C -0.328258 23 C 0.054825 26 C 0.008196 29 C 0.028102 32 C 0.023382 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2858 Y= 0.4809 Z= 0.3972 Tot= 1.4291 N-N= 5.579077646569D+02 E-N=-1.008164730323D+03 KE=-5.338747700755D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.776651 -1.712311 2 O -1.458000 -1.415426 3 O -1.299520 -1.254666 4 O -1.270540 -1.233351 5 O -1.148645 -1.109347 6 O -1.133258 -1.103061 7 O -1.050405 -1.032213 8 O -0.948583 -0.926278 9 O -0.924378 -0.916541 10 O -0.872029 -0.858361 11 O -0.809332 -0.807975 12 O -0.768274 -0.772204 13 O -0.720689 -0.734058 14 O -0.658241 -0.653269 15 O -0.651068 -0.672764 16 O -0.621114 -0.617651 17 O -0.606802 -0.630736 18 O -0.583377 -0.612034 19 O -0.558319 -0.559683 20 O -0.544498 -0.576162 21 O -0.534821 -0.555303 22 O -0.521988 -0.537675 23 O -0.515607 -0.524041 24 O -0.511752 -0.535867 25 O -0.476030 -0.506327 26 O -0.471871 -0.509311 27 O -0.456858 -0.488038 28 O -0.453587 -0.484113 29 O -0.447441 -0.478033 30 O -0.441282 -0.469289 31 O -0.435798 -0.467730 32 O -0.430807 -0.462160 33 O -0.424161 -0.470924 34 O -0.418538 -0.460521 35 O -0.402916 -0.451918 36 O -0.363315 -0.409924 37 O -0.309939 -0.369459 38 O -0.254371 -0.315013 39 V 0.007392 -0.299348 40 V 0.039509 -0.269880 41 V 0.086347 -0.263567 42 V 0.112409 -0.262535 43 V 0.115412 -0.292340 44 V 0.127040 -0.256525 45 V 0.131877 -0.259215 46 V 0.140665 -0.259388 47 V 0.144199 -0.240595 48 V 0.146932 -0.263978 49 V 0.147838 -0.274013 50 V 0.152608 -0.241006 51 V 0.155363 -0.253697 52 V 0.155963 -0.250610 53 V 0.160785 -0.248494 54 V 0.162522 -0.254791 55 V 0.165714 -0.265284 56 V 0.169111 -0.251633 57 V 0.175628 -0.261235 58 V 0.176889 -0.278265 59 V 0.178593 -0.248308 60 V 0.181665 -0.265798 61 V 0.182671 -0.267066 62 V 0.185448 -0.284955 63 V 0.188729 -0.249362 64 V 0.189199 -0.262528 65 V 0.190289 -0.246302 66 V 0.191109 -0.266074 67 V 0.193139 -0.245954 68 V 0.195504 -0.256442 69 V 0.196056 -0.272996 70 V 0.199534 -0.251997 71 V 0.200530 -0.225212 72 V 0.202577 -0.267223 73 V 0.214574 -0.247318 74 V 0.216318 -0.237737 75 V 0.222296 -0.184991 76 V 0.228243 -0.199505 Total kinetic energy from orbitals=-5.338747700755D+01 Leave Link 601 at Thu May 6 18:39:29 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 18:39:30 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 6 18:39:30 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 6 18:39:30 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-5.05874482D-01 1.89181004D-01 1.56259479D-01 Cartesian Forces: Max 0.365411488 RMS 0.083014159 Leave Link 716 at Thu May 6 18:39:31 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 6 18:39:35 2010, MaxMem= 117964800 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1837866665 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Thu May 6 18:39:37 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.143D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 6 18:39:37 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 18:39:37 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from file: "/work/mvacher/gdv/OniomCI/orbitals_cas_631gd.chk" Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 6 18:39:38 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 6 18:39:39 2010, MaxMem= 117964800 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defining IBUGAM 2ND ORD PT ENERGY CV -0.086332 CU -0.056688 UV -0.084494 TOTAL -230.647196 ITN= 1 MaxIt= 64 E= -230.4196819319 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6007931039 DE=-1.81D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6692934101 DE=-6.85D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7125298643 DE=-4.32D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7331323029 DE=-2.06D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7450703464 DE=-1.19D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7495970814 DE=-4.53D-03 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7536778263 DE=-4.08D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7550120405 DE=-1.33D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7560595314 DE=-1.05D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7569706650 DE=-9.11D-04 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7575186239 DE=-5.48D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7577616645 DE=-2.43D-04 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7579962650 DE=-2.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7580355137 DE=-3.92D-05 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7580567999 DE=-2.13D-05 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7580649680 DE=-8.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.7580667650 DE=-1.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.7580670723 DE=-3.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.7580672180 DE=-1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.7580673035 DE=-8.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.7580673548 DE=-5.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.7580673858 DE=-3.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.7580674047 DE=-1.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.7580674162 DE=-1.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.7580674232 DE=-7.03D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7580674275 ( 1) 0.9366534 ( 3)-0.1626443 ( 31)-0.1418625 ( 17)-0.1392720 ( 13) 0.1200746 ( 36) 0.1139919 ( 64)-0.1115024 ( 60)-0.0425943 ( 29)-0.0406827 ( 101)-0.0395788 ( 42)-0.0351876 ( 69)-0.0345930 ( 67) 0.0344055 ( 14)-0.0337722 ( 11)-0.0337466 ( 40)-0.0326000 ( 78) 0.0306699 ( 105) 0.0277089 ( 142)-0.0257332 ( 135) 0.0149292 ( 171) 0.0141218 ( 70) 0.0129792 ( 71)-0.0128488 ( 160)-0.0127713 ( 145) 0.0106110 ( 39) 0.0104376 ( 116)-0.0102816 ( 35)-0.0100806 ( 163) 0.0099992 ( 98) 0.0098904 ( 77)-0.0097213 ( 65) 0.0094033 ( 133) 0.0085364 ( 110) 0.0080935 ( 113) 0.0074012 ( 146) 0.0069041 ( 103)-0.0068186 ( 68) 0.0063434 ( 63)-0.0063220 ( 57)-0.0058301 ( 115)-0.0056065 ( 53)-0.0056036 ( 144) 0.0055234 ( 138)-0.0051586 ( 102) 0.0050828 ( 175)-0.0050222 ( 50) 0.0048488 ( 51) 0.0047611 ( 91)-0.0045252 ( 84)-0.0043138 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195799D+01 2 -0.653835D-06 0.190057D+01 3 -0.387539D-06 -0.504776D-06 0.188709D+01 4 -0.285361D-07 -0.275707D-05 -0.160847D-06 0.114114D+00 5 -0.640037D-07 0.292553D-06 0.281851D-05 0.522793D-06 0.100713D+00 6 -0.960082D-07 -0.585975D-08 0.641913D-07 -0.430742D-06 -0.697500D-06 6 6 0.395209D-01 MCSCF converged. Leave Link 510 at Thu May 6 18:40:48 2010, MaxMem= 117964800 cpu: 68.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S -0.97013 -0.06399 0.11557 -0.11178 -0.03311 2 2S -0.02707 -0.00192 0.00337 -0.00327 -0.00112 3 2PX -0.00012 -0.00001 0.00015 -0.00016 -0.00003 4 2PY -0.00021 -0.00010 0.00002 -0.00009 -0.00006 5 2PZ 0.00001 -0.00003 0.00001 -0.00004 0.00000 6 3S 0.01290 0.00666 -0.00316 0.00728 0.00223 7 3PX 0.00109 0.00119 -0.00118 0.00245 0.00070 8 3PY 0.00186 0.00250 -0.00004 0.00164 0.00085 9 3PZ -0.00058 -0.00067 -0.00030 -0.00008 -0.00020 10 4XX 0.00163 -0.00015 -0.00003 -0.00023 0.00004 11 4YY 0.00200 -0.00018 -0.00015 -0.00001 0.00005 12 4ZZ 0.00221 -0.00003 -0.00021 0.00015 0.00000 13 4XY 0.00003 0.00008 -0.00003 -0.00001 0.00001 14 4XZ -0.00017 -0.00010 0.00004 -0.00008 0.00002 15 4YZ 0.00016 0.00011 -0.00004 0.00003 -0.00001 16 2 C 1S -0.17922 0.05933 -0.64879 0.72383 0.02736 17 2S -0.00478 0.00180 -0.01823 0.02063 0.00074 18 2PX -0.00016 -0.00001 0.00018 -0.00014 -0.00001 19 2PY 0.00001 0.00004 -0.00001 0.00026 -0.00006 20 2PZ -0.00009 -0.00004 0.00001 -0.00009 0.00000 21 3S -0.00313 -0.00496 0.00593 -0.01568 -0.00176 22 3PX 0.00192 0.00117 -0.00096 0.00166 0.00075 23 3PY -0.00082 -0.00191 -0.00034 -0.00359 -0.00059 24 3PZ 0.00065 0.00059 -0.00014 0.00100 0.00039 25 4XX 0.00076 0.00003 0.00133 -0.00094 -0.00005 26 4YY 0.00060 -0.00002 0.00149 -0.00100 -0.00003 27 4ZZ 0.00059 -0.00006 0.00165 -0.00162 -0.00008 28 4XY 0.00005 0.00001 0.00004 0.00019 0.00000 29 4XZ 0.00002 0.00002 -0.00008 0.00015 0.00000 30 4YZ -0.00003 -0.00004 0.00005 -0.00010 -0.00001 31 3 C 1S -0.03027 -0.07574 -0.70283 -0.65950 0.18333 32 2S -0.00074 -0.00218 -0.01958 -0.01861 0.00497 33 2PX -0.00003 0.00004 0.00009 0.00021 0.00005 34 2PY -0.00002 0.00001 -0.00006 0.00012 -0.00010 35 2PZ 0.00000 0.00002 0.00002 0.00005 0.00010 36 3S 0.00123 0.00494 0.00693 0.01447 0.00305 37 3PX -0.00054 -0.00212 -0.00055 -0.00350 -0.00178 38 3PY 0.00019 -0.00023 0.00088 -0.00106 0.00098 39 3PZ -0.00031 -0.00044 -0.00033 -0.00066 -0.00070 40 4XX 0.00001 0.00001 0.00148 0.00099 -0.00058 41 4YY 0.00006 -0.00004 0.00139 0.00066 -0.00080 42 4ZZ 0.00010 0.00009 0.00169 0.00141 -0.00059 43 4XY -0.00006 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00376 0.00010 0.00287 0.00065 0.00261 96 2S 0.00268 0.00054 0.00048 0.00006 0.00038 97 10 H 1S -0.00004 0.00000 0.00005 0.00000 0.00001 98 2S -0.00056 0.00004 0.00006 0.00002 0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00001 0.00000 0.00005 -0.00001 0.00001 102 2S 0.00026 -0.00007 0.00022 -0.00009 0.00003 76 77 78 79 80 76 6 C 1S 2.05986 77 2S -0.02076 0.29420 78 2PX 0.00000 0.00000 0.38698 79 2PY 0.00000 0.00000 0.00000 0.38990 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33110 81 3S -0.02691 0.18464 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11833 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.08741 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12778 85 4XX -0.00070 0.00680 0.00000 0.00000 0.00000 86 4YY 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86 4YY 0.00216 0.00000 0.00000 0.00000 -0.00041 87 4ZZ -0.00305 0.00000 0.00000 0.00000 -0.00009 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 -0.00001 0.00009 0.00003 0.00000 92 2S 0.00033 0.00062 0.00084 0.00030 -0.00001 93 8 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 94 2S 0.00017 0.00004 0.00000 0.00000 0.00000 95 9 H 1S -0.00092 0.00031 -0.00409 -0.00097 -0.00001 96 2S -0.00259 0.00026 -0.01034 -0.00212 -0.00022 97 10 H 1S 0.03559 0.06627 0.00066 0.00773 0.00908 98 2S 0.01747 0.05153 0.00050 0.00599 0.00607 99 11 H 1S -0.00153 -0.00016 -0.00476 -0.00051 -0.00001 100 2S -0.00534 -0.00018 -0.01153 -0.00231 -0.00023 101 12 H 1S 0.00001 0.00001 0.00009 -0.00001 0.00000 102 2S 0.00031 0.00071 0.00104 -0.00008 -0.00002 86 87 88 89 90 86 4YY 0.00146 87 4ZZ -0.00013 0.00049 88 4XY 0.00000 0.00000 0.00140 89 4XZ 0.00000 0.00000 0.00000 0.00097 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00093 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00006 0.00000 -0.00001 0.00000 0.00002 96 2S 0.00023 0.00010 -0.00005 0.00000 0.00007 97 10 H 1S -0.00122 -0.00043 0.00015 0.00205 0.00006 98 2S -0.00288 -0.00030 0.00002 0.00029 0.00002 99 11 H 1S 0.00009 0.00000 0.00000 0.00000 0.00002 100 2S 0.00048 -0.00005 0.00002 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.20998 92 2S 0.08560 0.09121 93 8 H 1S -0.00001 -0.00031 0.21095 94 2S -0.00031 -0.00096 0.08832 0.09562 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.20995 96 2S 0.00000 0.00001 0.00000 -0.00010 0.08554 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00010 0.00000 0.00001 -0.00032 99 11 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 100 2S -0.00028 -0.00084 0.00000 -0.00010 0.00000 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00037 0.00000 102 2S 0.00000 -0.00010 -0.00042 -0.00103 -0.00029 96 97 98 99 100 96 2S 0.09109 97 10 H 1S -0.00031 0.21112 98 2S -0.00099 0.08867 0.09638 99 11 H 1S 0.00000 -0.00002 -0.00039 0.20468 100 2S -0.00010 -0.00044 -0.00104 0.09008 0.10230 101 12 H 1S -0.00018 0.00000 0.00000 0.00000 0.00000 102 2S -0.00089 0.00000 -0.00011 0.00000 0.00001 101 102 101 12 H 1S 0.20523 102 2S 0.09021 0.10239 Gross orbital populations: 1 1 1 C 1S 1.99657 2 2S 0.66395 3 2PX 0.73627 4 2PY 0.68388 5 2PZ 0.57384 6 3S 0.49583 7 3PX 0.23614 8 3PY 0.34313 9 3PZ 0.40587 10 4XX 0.02547 11 4YY 0.01587 12 4ZZ -0.01113 13 4XY 0.01637 14 4XZ 0.00766 15 4YZ 0.00490 16 2 C 1S 1.99656 17 2S 0.66782 18 2PX 0.73654 19 2PY 0.72773 20 2PZ 0.55768 21 3S 0.48559 22 3PX 0.22359 23 3PY 0.29084 24 3PZ 0.43955 25 4XX 0.02091 26 4YY 0.02676 27 4ZZ -0.01529 28 4XY 0.01585 29 4XZ 0.00650 30 4YZ 0.00512 31 3 C 1S 1.99656 32 2S 0.66564 33 2PX 0.71366 34 2PY 0.72941 35 2PZ 0.55558 36 3S 0.50733 37 3PX 0.35062 38 3PY 0.18298 39 3PZ 0.44482 40 4XX 0.03006 41 4YY 0.02037 42 4ZZ -0.01512 43 4XY 0.01261 44 4XZ 0.00370 45 4YZ 0.00689 46 4 C 1S 1.99657 47 2S 0.66442 48 2PX 0.71285 49 2PY 0.70691 50 2PZ 0.57762 51 3S 0.49562 52 3PX 0.25152 53 3PY 0.32782 54 3PZ 0.40227 55 4XX 0.01729 56 4YY 0.02475 57 4ZZ -0.01034 58 4XY 0.01508 59 4XZ 0.00650 60 4YZ 0.00601 61 5 C 1S 1.99655 62 2S 0.66810 63 2PX 0.71264 64 2PY 0.72187 65 2PZ 0.59053 66 3S 0.48402 67 3PX 0.25123 68 3PY 0.29153 69 3PZ 0.40780 70 4XX 0.01490 71 4YY 0.02380 72 4ZZ -0.00763 73 4XY 0.01316 74 4XZ 0.00780 75 4YZ 0.00793 76 6 C 1S 1.99657 77 2S 0.66587 78 2PX 0.70234 79 2PY 0.71891 80 2PZ 0.57745 81 3S 0.50733 82 3PX 0.36135 83 3PY 0.20452 84 3PZ 0.41283 85 4XX 0.02577 86 4YY 0.01762 87 4ZZ -0.00981 88 4XY 0.01135 89 4XZ 0.00593 90 4YZ 0.00768 91 7 H 1S 0.53019 92 2S 0.26827 93 8 H 1S 0.53218 94 2S 0.27650 95 9 H 1S 0.53012 96 2S 0.26808 97 10 H 1S 0.53251 98 2S 0.27727 99 11 H 1S 0.51628 100 2S 0.29069 101 12 H 1S 0.51762 102 2S 0.29001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945716 0.531382 -0.053768 -0.032624 -0.044618 0.524027 2 C 0.531382 4.910404 0.528643 -0.044670 -0.022185 -0.048965 3 C -0.053768 0.528643 4.960082 0.522889 -0.048421 -0.030711 4 C -0.032624 -0.044670 0.522889 4.948682 0.530237 -0.054194 5 C -0.044618 -0.022185 -0.048421 0.530237 4.910171 0.528940 6 C 0.524027 -0.048965 -0.030711 -0.054194 0.528940 4.960875 7 H -0.030218 0.384202 -0.029945 0.002458 0.000035 0.002617 8 H 0.003008 -0.033043 0.387734 -0.031322 0.002462 0.000256 9 H 0.002429 0.000034 0.002607 -0.030552 0.384727 -0.029949 10 H -0.031438 0.002483 0.000252 0.003141 -0.033386 0.387610 11 H 0.380467 -0.025065 0.002374 0.000233 0.002512 -0.037321 12 H 0.000259 0.002512 -0.036614 0.380610 -0.026255 0.002501 7 8 9 10 11 12 1 C -0.030218 0.003008 0.002429 -0.031438 0.380467 0.000259 2 C 0.384202 -0.033043 0.000034 0.002483 -0.025065 0.002512 3 C -0.029945 0.387734 0.002607 0.000252 0.002374 -0.036614 4 C 0.002458 -0.031322 -0.030552 0.003141 0.000233 0.380610 5 C 0.000035 0.002462 0.384727 -0.033386 0.002512 -0.026255 6 C 0.002617 0.000256 -0.029949 0.387610 -0.037321 0.002501 7 H 0.472392 -0.001583 0.000010 -0.000106 -0.001284 -0.000108 8 H -0.001583 0.483209 -0.000107 0.000008 -0.000107 -0.001838 9 H 0.000010 -0.000107 0.472114 -0.001630 -0.000108 -0.001371 10 H -0.000106 0.000008 -0.001630 0.484848 -0.001883 -0.000115 11 H -0.001284 -0.000107 -0.000108 -0.001883 0.487141 0.000011 12 H -0.000108 -0.001838 -0.001371 -0.000115 0.000011 0.488036 Mulliken atomic charges: 1 1 C -0.194622 2 C -0.185733 3 C -0.205122 4 C -0.194887 5 C -0.184219 6 C -0.205685 7 H 0.201532 8 H 0.191324 9 H 0.201795 10 H 0.190217 11 H 0.193029 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.192371 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001593 2 C 0.015799 3 C -0.013798 4 C -0.002516 5 C 0.017575 6 C -0.015468 14 C 0.000000 17 C 0.000000 20 C 0.000000 26 C 0.000000 29 C 0.000000 32 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 949.7416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0317 Y= 0.0299 Z= 0.0870 Tot= 0.0973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3966 YY= -32.4755 ZZ= -38.0392 XY= 0.3398 XZ= 2.1624 YZ= -1.6811 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9072 YY= 1.8282 ZZ= -3.7354 XY= 0.3398 XZ= 2.1624 YZ= -1.6811 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.9978 YYY= 172.1843 ZZZ= 5.1973 XYY= -14.0393 XXY= 55.9015 XXZ= 3.5801 XZZ= -16.9812 YZZ= 67.8850 YYZ= 8.6891 XYZ= -2.7908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.6575 YYYY= -877.0862 ZZZZ= -83.2216 XXXY= 65.6081 XXXZ= -21.6644 YYYX= 65.1783 YYYZ= -10.1156 ZZZX= -33.8032 ZZZY= 19.6098 XXYY= -185.8148 XXZZ= -65.1093 YYZZ= -182.5572 XXYZ= 2.1642 YYXZ= -3.0012 ZZXY= 25.7372 N-N= 2.031837866665D+02 E-N=-9.435605767979D+02 KE= 2.304953603194D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.998034 2 O 0.000000 16.011312 3 O 0.000000 15.996153 4 O 0.000000 16.011369 5 O 0.000000 15.997110 6 O 0.000000 15.998730 7 O 0.000000 1.446090 8 O 0.000000 1.532506 9 O 0.000000 1.579437 10 O 0.000000 1.420734 11 O 0.000000 1.421791 12 O 0.000000 0.924298 13 O 0.000000 1.253876 14 O 0.000000 1.386828 15 O 0.000000 1.209504 16 O 0.000000 1.194209 17 O 0.000000 1.375522 18 O 0.000000 1.358161 19 O 0.000000 0.897418 20 O 0.000000 1.073411 21 O 0.000000 1.074940 22 V 0.000000 1.639706 23 V 0.000000 1.657421 24 V 0.000000 2.131984 25 V 0.000000 0.837960 26 V 0.000000 0.820273 27 V 0.000000 0.994899 28 V 0.000000 1.024006 29 V 0.000000 0.928244 30 V 0.000000 0.815257 31 V 0.000000 1.284810 32 V 0.000000 1.333291 33 V 0.000000 1.323438 34 V 0.000000 1.299866 35 V 0.000000 1.609549 36 V 0.000000 1.481439 37 V 0.000000 1.923545 38 V 0.000000 2.716879 39 V 0.000000 1.984950 40 V 0.000000 1.976892 41 V 0.000000 2.470457 42 V 0.000000 2.011752 43 V 0.000000 1.627749 44 V 0.000000 2.036932 45 V 0.000000 1.923590 46 V 0.000000 2.367316 47 V 0.000000 1.931264 48 V 0.000000 1.560743 49 V 0.000000 1.769558 50 V 0.000000 2.677870 51 V 0.000000 2.857601 52 V 0.000000 2.308101 53 V 0.000000 2.709321 54 V 0.000000 2.666813 55 V 0.000000 2.786344 56 V 0.000000 2.574616 57 V 0.000000 2.648173 58 V 0.000000 2.128258 59 V 0.000000 2.634970 60 V 0.000000 2.738060 61 V 0.000000 3.254414 62 V 0.000000 2.341464 63 V 0.000000 2.142228 64 V 0.000000 2.725558 65 V 0.000000 2.955365 66 V 0.000000 3.234236 67 V 0.000000 10.326743 68 V 0.000000 3.988764 69 V 0.000000 3.599177 70 V 0.000000 5.143561 71 V 0.000000 3.558217 72 V 0.000000 2.719521 73 V 0.000000 4.189451 74 V 0.000000 4.419741 75 V 0.000000 10.149797 76 V 0.000000 3.628322 77 V 0.000000 4.425387 78 V 0.000000 3.387681 79 V 0.000000 2.453893 80 V 0.000000 10.173210 81 V 0.000000 3.462603 82 V 0.000000 3.524089 83 V 0.000000 4.253870 84 V 0.000000 2.706141 85 V 0.000000 4.979479 86 V 0.000000 4.510115 87 V 0.000000 3.653564 88 V 0.000000 2.415922 89 V 0.000000 4.609309 90 V 0.000000 4.002373 91 V 0.000000 3.417997 92 V 0.000000 10.217418 93 V 0.000000 10.192715 94 V 0.000000 2.877036 95 V 0.000000 2.761081 96 V 0.000000 10.120690 97 V 0.000000 3.446431 98 V 0.000000 3.516730 99 V 0.000000 3.615752 100 V 0.000000 2.494986 101 V 0.000000 3.158849 102 V 0.000000 2.559862 Total kinetic energy from orbitals= 2.303228637279D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu May 6 18:40:49 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 18:40:49 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435156 TIMES. Leave Link 702 at Thu May 6 18:40:53 2010, MaxMem= 117964800 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 877541 KCalc= 0 KAssym= 607843 1 0 176744 413034 46310 765 2 0 72272 267572 46830 1020 3 0 3056 18676 4885 135 4 0 99144 175814 30134 780 5 0 24120 59404 13246 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 6 18:41:05 2010, MaxMem= 117964800 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.24643600D-02 1.17502333D-02 3.42286468D-02 Cartesian Forces: Max 0.054892864 RMS 0.009535173 Leave Link 716 at Thu May 6 18:41:05 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 6 18:41:05 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.924071039 ECS= 2.311428381 EG= 0.203558956 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.439058377 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 119.7234802117 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 6 18:41:05 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 6 18:41:05 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 18:41:05 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Simple Huckel Guess. Leave Link 401 at Thu May 6 18:41:05 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.236013036193299 DIIS: error= 3.77D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.236013036193299 IErMin= 1 ErrMin= 3.77D-02 ErrMax= 3.77D-02 EMaxC= 1.00D-01 BMatC= 7.45D-02 BMatP= 7.45D-02 IDIUse=3 WtCom= 6.23D-01 WtEn= 3.77D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.19D-02 MaxDP=8.91D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.652781178466739E-01 Delta-E= -0.170734918347 Rises=F Damp=F DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.652781178466739E-01 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 7.45D-02 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: -0.349D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.313D+00 0.131D+01 RMSDP=4.46D-03 MaxDP=3.22D-02 DE=-1.71D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.508933363946653E-01 Delta-E= -0.014384781452 Rises=F Damp=F DIIS: error= 7.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.508933363946653E-01 IErMin= 3 ErrMin= 7.63D-04 ErrMax= 7.63D-04 EMaxC= 1.00D-01 BMatC= 4.18D-05 BMatP= 5.33D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.63D-03 Coeff-Com: 0.115D+00-0.505D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.114D+00-0.501D+00 0.139D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=5.84D-04 MaxDP=2.56D-03 DE=-1.44D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.507239434009250E-01 Delta-E= -0.000169392994 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.507239434009250E-01 IErMin= 4 ErrMin= 6.96D-05 ErrMax= 6.96D-05 EMaxC= 1.00D-01 BMatC= 7.43D-07 BMatP= 4.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-01 0.183D+00-0.572D+00 0.143D+01 Coeff: -0.406D-01 0.183D+00-0.572D+00 0.143D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=9.92D-05 MaxDP=3.92D-04 DE=-1.69D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.507198968668945E-01 Delta-E= -0.000004046534 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.507198968668945E-01 IErMin= 5 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 7.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-02-0.314D-01 0.100D+00-0.347D+00 0.127D+01 Coeff: 0.696D-02-0.314D-01 0.100D+00-0.347D+00 0.127D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=9.48D-05 DE=-4.05D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.507197294512025E-01 Delta-E= -0.000000167416 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.507197294512025E-01 IErMin= 6 ErrMin= 6.69D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.782D-02-0.244D-01 0.948D-01-0.579D+00 0.150D+01 Coeff: -0.173D-02 0.782D-02-0.244D-01 0.948D-01-0.579D+00 0.150D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=3.72D-05 DE=-1.67D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.507197142756155E-01 Delta-E= -0.000000015176 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.507197142756155E-01 IErMin= 7 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 9.79D-11 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.774D-03 0.234D-02-0.138D-01 0.168D+00-0.607D+00 Coeff-Com: 0.145D+01 Coeff: 0.167D-03-0.774D-03 0.234D-02-0.138D-01 0.168D+00-0.607D+00 Coeff: 0.145D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=8.85D-06 DE=-1.52D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.507197135391948E-01 Delta-E= -0.000000000736 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.507197135391948E-01 IErMin= 8 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 7.43D-12 BMatP= 9.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-04-0.179D-03 0.618D-03-0.181D-03-0.435D-01 0.201D+00 Coeff-Com: -0.703D+00 0.155D+01 Coeff: 0.416D-04-0.179D-03 0.618D-03-0.181D-03-0.435D-01 0.201D+00 Coeff: -0.703D+00 0.155D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=3.69D-06 DE=-7.36D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.507197134662931E-01 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.507197134662931E-01 IErMin= 9 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 8.96D-13 BMatP= 7.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-04 0.105D-03-0.362D-03 0.508D-03 0.171D-01-0.855D-01 Coeff-Com: 0.334D+00-0.934D+00 0.167D+01 Coeff: -0.241D-04 0.105D-03-0.362D-03 0.508D-03 0.171D-01-0.855D-01 Coeff: 0.334D+00-0.934D+00 0.167D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=1.44D-06 DE=-7.29D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.507197134542281E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.507197134542281E-01 IErMin=10 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 8.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-05-0.194D-04 0.680D-04-0.190D-03-0.151D-02 0.111D-01 Coeff-Com: -0.620D-01 0.259D+00-0.102D+01 0.181D+01 Coeff: 0.433D-05-0.194D-04 0.680D-04-0.190D-03-0.151D-02 0.111D-01 Coeff: -0.620D-01 0.259D+00-0.102D+01 0.181D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=9.83D-07 DE=-1.21D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.507197134516275E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.507197134516275E-01 IErMin=11 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 1.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-07 0.572D-07 0.184D-06 0.491D-04-0.113D-02 0.383D-02 Coeff-Com: -0.552D-02-0.235D-01 0.280D+00-0.775D+00 0.152D+01 Coeff: 0.517D-07 0.572D-07 0.184D-06 0.491D-04-0.113D-02 0.383D-02 Coeff: -0.552D-02-0.235D-01 0.280D+00-0.775D+00 0.152D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=2.45D-07 DE=-2.60D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.507197134514144E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.85D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.507197134514144E-01 IErMin=12 ErrMin= 5.85D-09 ErrMax= 5.85D-09 EMaxC= 1.00D-01 BMatC= 2.23D-15 BMatP= 1.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-06 0.445D-06-0.250D-05-0.221D-04 0.873D-03-0.351D-02 Coeff-Com: 0.958D-02-0.108D-01-0.730D-01 0.299D+00-0.990D+00 0.177D+01 Coeff: -0.137D-06 0.445D-06-0.250D-05-0.221D-04 0.873D-03-0.351D-02 Coeff: 0.958D-02-0.108D-01-0.730D-01 0.299D+00-0.990D+00 0.177D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=9.01D-08 DE=-2.13D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.507197134514428E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.60D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.507197134514144E-01 IErMin=13 ErrMin= 1.60D-09 ErrMax= 1.60D-09 EMaxC= 1.00D-01 BMatC= 2.00D-16 BMatP= 2.23D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-06 0.547D-06-0.121D-05 0.160D-04-0.388D-03 0.150D-02 Coeff-Com: -0.386D-02 0.352D-02 0.350D-01-0.135D+00 0.461D+00-0.106D+01 Coeff-Com: 0.170D+01 Coeff: -0.106D-06 0.547D-06-0.121D-05 0.160D-04-0.388D-03 0.150D-02 Coeff: -0.386D-02 0.352D-02 0.350D-01-0.135D+00 0.461D+00-0.106D+01 Coeff: 0.170D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=2.67D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.11D-09 MaxDP=2.67D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.507197134514E-01 A.U. after 14 cycles Convg = 0.4112D-08 -V/T = 1.0027 KE=-1.881171124586D+01 PE=-1.997687183463D+02 EE= 9.890766909392D+01 Leave Link 502 at Thu May 6 18:41:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.43844 -1.16896 -1.13829 -0.85207 -0.84643 Alpha occ. eigenvalues -- -0.65698 -0.60248 -0.56443 -0.53057 -0.51164 Alpha occ. eigenvalues -- -0.49594 -0.44257 -0.42990 -0.35893 -0.34491 Alpha virt. eigenvalues -- 0.01499 0.02175 0.10264 0.14919 0.14932 Alpha virt. eigenvalues -- 0.15694 0.15839 0.16679 0.17096 0.18767 Alpha virt. eigenvalues -- 0.19351 0.20379 0.20767 0.20908 0.22567 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.43844 -1.16896 -1.13829 -0.85207 -0.84643 1 1 C 1S 0.37521 0.30870 0.39791 -0.04227 0.39054 2 1PX 0.06630 0.15030 -0.09585 0.28066 -0.03331 3 1PY 0.09660 -0.05578 0.06297 -0.13626 -0.10338 4 1PZ -0.01928 0.05155 -0.05473 0.11333 0.03517 5 2 C 1S 0.37802 0.50124 -0.05808 0.35785 -0.15222 6 1PX -0.06147 -0.04060 -0.17322 -0.05692 -0.28996 7 1PY 0.09771 0.01304 -0.11191 -0.16545 -0.11954 8 1PZ -0.03232 -0.00481 -0.02075 0.02367 -0.03130 9 3 C 1S 0.37560 0.19878 -0.46351 -0.31728 -0.23578 10 1PX -0.11227 -0.00670 0.01191 -0.08237 -0.08701 11 1PY -0.01082 -0.18832 -0.07902 -0.20026 0.25813 12 1PZ -0.02638 0.03824 0.01390 0.00750 -0.05881 13 4 C 1S 0.37926 -0.30555 -0.39721 -0.04345 0.38941 14 1PX -0.05797 0.14528 -0.10075 -0.27416 0.02048 15 1PY -0.10347 -0.05347 0.06548 0.13218 0.11379 16 1PZ -0.01070 0.07077 -0.04061 -0.13248 0.00174 17 5 C 1S 0.38212 -0.49857 0.05853 0.35514 -0.15308 18 1PX 0.05544 -0.03388 -0.16963 0.05642 0.27262 19 1PY -0.09268 0.00662 -0.11543 0.16526 0.13411 20 1PZ 0.05402 -0.02569 -0.03380 -0.02168 0.08826 21 6 C 1S 0.37681 -0.19400 0.46477 -0.31629 -0.23551 22 1PX 0.10861 -0.00974 0.00633 0.09159 0.06841 23 1PY 0.01500 -0.18646 -0.07559 0.19266 -0.24598 24 1PZ 0.03717 0.04957 0.02877 -0.03355 0.11565 25 7 H 1S 0.10006 0.18467 -0.02328 0.21478 -0.09555 26 8 H 1S 0.10101 0.07401 -0.18156 -0.18714 -0.14430 27 9 H 1S 0.10125 -0.18387 0.02340 0.21324 -0.09589 28 10 H 1S 0.10151 -0.07250 0.18238 -0.18688 -0.14415 29 11 H 1S 0.09554 0.10084 0.15400 -0.04460 0.21891 30 12 H 1S 0.09721 -0.10124 -0.15365 -0.04261 0.21968 6 7 8 9 10 O O O O O Eigenvalues -- -0.65698 -0.60248 -0.56443 -0.53057 -0.51164 1 1 C 1S 0.05097 0.23715 0.03775 0.00490 0.04627 2 1PX -0.18031 -0.14417 0.34099 0.19413 0.13195 3 1PY -0.27155 -0.10963 -0.17378 0.20156 0.33412 4 1PZ 0.05093 0.05232 0.14320 -0.04260 -0.11201 5 2 C 1S 0.04313 -0.22291 -0.02518 0.05530 -0.01145 6 1PX 0.15437 -0.08604 -0.38500 -0.18406 -0.06402 7 1PY -0.27514 0.21948 -0.15854 0.37778 -0.08779 8 1PZ 0.10365 -0.04313 -0.02666 -0.11210 -0.00745 9 3 C 1S 0.03256 0.23051 0.02681 0.00384 -0.06522 10 1PX 0.31529 0.18879 -0.00326 -0.20750 0.39591 11 1PY 0.03800 -0.04286 0.38789 -0.15549 -0.03452 12 1PZ 0.08758 0.03350 -0.04235 0.00349 0.13556 13 4 C 1S 0.04903 -0.23632 -0.03541 -0.00591 -0.04741 14 1PX 0.15264 -0.10012 0.33719 0.15739 0.07319 15 1PY 0.29191 -0.14506 -0.16837 0.22700 0.37636 16 1PZ 0.02461 -0.08671 0.15904 0.07014 0.04869 17 5 C 1S 0.04433 0.22425 0.02539 -0.05506 0.01000 18 1PX -0.14516 -0.05627 -0.35154 -0.16724 -0.08301 19 1PY 0.27295 0.20041 -0.17990 0.35983 -0.08374 20 1PZ -0.12945 -0.12122 -0.12997 -0.17369 0.04033 21 6 C 1S 0.03004 -0.23136 -0.02729 -0.00348 0.06679 22 1PX -0.31283 0.17380 0.02664 -0.19152 0.38475 23 1PY -0.04158 -0.03235 0.36148 -0.16218 -0.01751 24 1PZ -0.09399 0.08811 -0.13713 -0.03824 0.16011 25 7 H 1S 0.23689 -0.28271 -0.06576 -0.30419 0.02411 26 8 H 1S 0.23188 0.25283 0.02698 -0.16282 0.29464 27 9 H 1S 0.23929 0.28312 0.06840 0.30299 -0.03172 28 10 H 1S 0.23072 -0.25422 -0.02608 0.15992 -0.29378 29 11 H 1S 0.23639 0.24835 -0.01635 -0.20850 -0.26442 30 12 H 1S 0.23544 -0.25251 0.01537 0.21003 0.27092 11 12 13 14 15 O O O O O Eigenvalues -- -0.49594 -0.44257 -0.42990 -0.35893 -0.34491 1 1 C 1S 0.00110 -0.00060 -0.01923 -0.00838 0.00414 2 1PX -0.13383 -0.31650 0.06822 -0.06514 0.06770 3 1PY 0.02656 0.09612 0.33313 0.14928 -0.18253 4 1PZ 0.38738 -0.12080 0.02163 0.31818 -0.40741 5 2 C 1S -0.00435 0.01425 0.00061 0.00672 -0.02333 6 1PX -0.02829 0.32701 -0.11522 -0.09497 -0.00608 7 1PY 0.17966 -0.06782 -0.26685 0.11176 0.00771 8 1PZ 0.36177 0.04670 0.18395 0.54587 0.07975 9 3 C 1S 0.00161 -0.01190 0.01129 -0.02951 0.01420 10 1PX -0.14464 -0.30565 0.02473 -0.03790 -0.12785 11 1PY -0.04834 0.07123 0.34880 0.01658 0.07587 12 1PZ 0.36322 -0.09498 0.09758 0.21904 0.51652 13 4 C 1S -0.00452 -0.00035 -0.01869 0.01059 -0.00672 14 1PX -0.12889 0.31082 -0.10270 0.14612 -0.20794 15 1PY 0.10717 -0.08817 -0.30323 0.00906 0.00140 16 1PZ 0.36279 0.13560 0.08833 -0.32746 0.40343 17 5 C 1S 0.00312 0.01552 0.00136 -0.00510 0.02350 18 1PX -0.19704 -0.28064 0.03915 0.24111 0.04817 19 1PY 0.00066 0.03078 0.32881 -0.16016 -0.01908 20 1PZ 0.35361 -0.18330 0.06703 -0.48683 -0.05856 21 6 C 1S -0.01177 -0.01006 0.01262 0.02857 -0.01558 22 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0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98566 17 5 C 1S 0.00000 1.20886 18 1PX 0.00000 0.00000 0.94550 19 1PY 0.00000 0.00000 0.00000 0.97171 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99336 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.22448 22 1PX 0.00000 0.99198 23 1PY 0.00000 0.00000 0.92973 24 1PZ 0.00000 0.00000 0.00000 0.99422 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86556 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87322 27 9 H 1S 0.00000 0.86518 28 10 H 1S 0.00000 0.00000 0.87424 29 11 H 1S 0.00000 0.00000 0.00000 0.86773 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86857 Gross orbital populations: 1 1 1 C 1S 1.22323 2 1PX 0.94457 3 1PY 0.98080 4 1PZ 0.98531 5 2 C 1S 1.20985 6 1PX 0.94049 7 1PY 0.96796 8 1PZ 1.00041 9 3 C 1S 1.22445 10 1PX 0.98949 11 1PY 0.92553 12 1PZ 1.00017 13 4 C 1S 1.22164 14 1PX 0.95141 15 1PY 0.97468 16 1PZ 0.98566 17 5 C 1S 1.20886 18 1PX 0.94550 19 1PY 0.97171 20 1PZ 0.99336 21 6 C 1S 1.22448 22 1PX 0.99198 23 1PY 0.92973 24 1PZ 0.99422 25 7 H 1S 0.86556 26 8 H 1S 0.87322 27 9 H 1S 0.86518 28 10 H 1S 0.87424 29 11 H 1S 0.86773 30 12 H 1S 0.86857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133905 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.118713 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139650 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133388 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140418 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865562 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873217 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865175 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874243 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867731 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868569 Mulliken atomic charges: 1 1 C -0.133905 2 C -0.118713 3 C -0.139650 4 C -0.133388 5 C -0.119428 6 C -0.140418 7 H 0.134438 8 H 0.126783 9 H 0.134825 10 H 0.125757 11 H 0.132269 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.131431 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001636 2 C 0.015725 3 C -0.012867 4 C -0.001957 5 C 0.015396 6 C -0.014661 14 C 0.000000 17 C 0.000000 20 C 0.000000 26 C 0.000000 29 C 0.000000 32 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0435 Y= 0.0265 Z= 0.1152 Tot= 0.1259 N-N= 1.197234802117D+02 E-N=-1.997687183303D+02 KE=-1.881171124586D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.438443 -1.299349 2 O -1.168955 -1.048652 3 O -1.138295 -1.027724 4 O -0.852069 -0.763797 5 O -0.846432 -0.757457 6 O -0.656981 -0.607035 7 O -0.602479 -0.587485 8 O -0.564429 -0.443435 9 O -0.530571 -0.482445 10 O -0.511638 -0.468115 11 O -0.495945 -0.443150 12 O -0.442570 -0.400893 13 O -0.429904 -0.392814 14 O -0.358928 -0.346380 15 O -0.344908 -0.337126 16 V 0.014987 -0.227635 17 V 0.021749 -0.222971 18 V 0.102637 -0.185492 19 V 0.149190 -0.236406 20 V 0.149317 -0.217299 21 V 0.156944 -0.208339 22 V 0.158389 -0.243154 23 V 0.166786 -0.191934 24 V 0.170965 -0.215859 25 V 0.187669 -0.186315 26 V 0.193513 -0.151001 27 V 0.203788 -0.138587 28 V 0.207668 -0.142611 29 V 0.209084 -0.089306 30 V 0.225669 -0.124017 Total kinetic energy from orbitals=-1.881171124586D+01 Leave Link 601 at Thu May 6 18:41:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 18:41:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 6 18:41:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 6 18:41:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.71008137D-02 1.04131855D-02 4.53095931D-02 Cartesian Forces: Max 0.049054106 RMS 0.010773504 Leave Link 716 at Thu May 6 18:41:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.050719713451 ONIOM: gridpoint 2 method: high system: model energy: -230.758067427516 ONIOM: gridpoint 3 method: low system: real energy: 0.856851773682 ONIOM: extrapolated energy = -229.951935367285 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-5.01238029D-01 1.90518052D-01 1.45178532D-01 ONIOM: Dipole moment (Debye): X= -1.2740 Y= 0.4842 Z= 0.3690 Tot= 1.4120 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 6 18:41:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-5.01238029D-01 1.90518052D-01 1.45178532D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.205305254 -0.370301810 -0.107403710 2 6 0.029508517 -0.000885906 -0.008991582 3 6 0.010594941 -0.021656272 -0.020917387 4 6 0.127416818 0.001543409 -0.080873870 5 6 0.088987062 -0.004657709 -0.182837395 6 6 -0.054103599 0.109249044 -0.372930567 7 1 0.001459745 -0.001537089 0.005951834 8 1 0.004158339 0.000298716 0.001562626 9 1 -0.003584636 0.007495416 -0.037419367 10 1 -0.017344355 -0.005636782 -0.056514142 11 6 0.040692272 0.013670441 0.028389955 12 1 0.016839161 -0.026628851 -0.006540036 13 1 -0.035459985 -0.004249070 -0.019083907 14 6 0.019247020 0.030443472 -0.033479920 15 1 -0.032961855 -0.002951313 0.007230567 16 1 0.018875600 -0.026337067 0.015182999 17 6 -0.016535144 -0.034680796 -0.023469907 18 1 0.037291079 -0.001880780 0.019287785 19 1 -0.022205631 0.014046936 0.019904402 20 6 -0.165569558 0.207458407 0.244281712 21 1 -0.019754266 -0.007366197 0.279824144 22 1 -0.060224816 0.010706776 0.019763157 23 6 -0.044067423 -0.030488112 -0.001132252 24 1 -0.007743657 0.019666035 -0.024879099 25 1 0.037785152 -0.001611651 0.006186720 26 6 0.008461764 -0.035660922 -0.012910490 27 1 0.021321430 0.007654029 0.024428036 28 1 -0.021920608 0.029377535 -0.007836884 29 6 -0.060065180 0.047538583 0.014055033 30 1 0.015618750 -0.027880617 0.025373134 31 1 -0.008554439 0.002969845 0.032354473 32 6 -0.035029150 -0.021332527 0.190707735 33 1 -0.025044746 0.019023397 0.017102120 34 1 -0.053393857 0.104601432 0.045634084 ------------------------------------------------------------------- Cartesian Forces: Max 0.372930567 RMS 0.083869434 Leave Link 716 at Thu May 6 18:41:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.287728005 RMS 0.047761537 Search for a local minimum. Step number 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47762D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00496 0.00704 0.01015 0.01498 Eigenvalues --- 0.01608 0.01809 0.01893 0.01914 0.02146 Eigenvalues --- 0.02278 0.02428 0.02603 0.02754 0.02822 Eigenvalues --- 0.03360 0.03639 0.03754 0.03985 0.04123 Eigenvalues --- 0.04326 0.04619 0.04915 0.04986 0.05127 Eigenvalues --- 0.05352 0.05391 0.05565 0.05825 0.06055 Eigenvalues --- 0.06178 0.06464 0.06652 0.06672 0.07045 Eigenvalues --- 0.07133 0.07343 0.07440 0.07744 0.07841 Eigenvalues --- 0.08698 0.09303 0.09538 0.10139 0.10715 Eigenvalues --- 0.11058 0.11374 0.11953 0.12540 0.13225 Eigenvalues --- 0.14843 0.15991 0.15997 0.16787 0.18542 Eigenvalues --- 0.19233 0.20014 0.20856 0.21691 0.22377 Eigenvalues --- 0.22807 0.24349 0.25000 0.26589 0.26846 Eigenvalues --- 0.27708 0.28334 0.29322 0.29987 0.30814 Eigenvalues --- 0.31501 0.35620 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37471 0.40188 0.43350 0.44911 0.48394 Eigenvalues --- 0.49393 RFO step: Lambda=-5.99037763D-01 EMin= 3.68752970D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.03868075 RMS(Int)= 0.00050823 Iteration 2 RMS(Cart)= 0.00051874 RMS(Int)= 0.00024348 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00024348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60028 0.03509 0.00000 0.01356 0.01367 2.61394 R2 2.69580 0.22365 0.00000 0.07660 0.07491 2.77071 R3 2.89360 0.01005 0.00000 0.00239 0.00221 2.89581 R4 1.86193 0.20964 0.00000 0.09193 0.09317 1.95510 R5 2.64821 0.03074 0.00000 0.00956 0.00954 2.65774 R6 2.02201 0.00355 0.00000 0.00150 0.00150 2.02351 R7 2.69399 0.04457 0.00000 0.01514 0.01502 2.70901 R8 2.02201 0.00442 0.00000 0.00187 0.00187 2.02387 R9 2.59333 0.05345 0.00000 0.01997 0.02000 2.61333 R10 2.88555 -0.00706 0.00000 -0.00364 -0.00375 2.88180 R11 2.64449 0.05375 0.00000 0.02623 0.02647 2.67096 R12 2.02201 0.02424 0.00000 0.01025 0.01025 2.03225 R13 2.28277 0.27475 0.00000 0.13328 0.13333 2.41610 R14 2.02201 0.03571 0.00000 0.01509 0.01509 2.03710 R15 1.70299 0.25992 0.00000 0.10020 0.10141 1.80440 R16 2.02201 0.03147 0.00000 0.01330 0.01330 2.03531 R17 2.02201 0.03855 0.00000 0.01629 0.01629 2.03830 R18 2.94107 0.06867 0.00000 0.02575 0.02586 2.96693 R19 2.02201 0.03299 0.00000 0.01394 0.01394 2.03595 R20 2.02201 0.03445 0.00000 0.01456 0.01456 2.03657 R21 2.90900 0.05769 0.00000 0.02250 0.02270 2.93170 R22 2.02201 0.04083 0.00000 0.01726 0.01726 2.03926 R23 2.02201 0.03217 0.00000 0.01360 0.01360 2.03560 R24 2.83530 0.02101 0.00000 0.00929 0.00922 2.84452 R25 2.02201 0.28773 0.00000 0.13519 0.13502 2.15703 R26 2.02201 0.05116 0.00000 0.02162 0.02162 2.04363 R27 2.91701 0.02520 0.00000 0.00955 0.00931 2.92632 R28 2.02201 0.03164 0.00000 0.01337 0.01337 2.03538 R29 2.02201 0.03744 0.00000 0.01582 0.01582 2.03783 R30 2.90332 0.10148 0.00000 0.04364 0.04387 2.94718 R31 2.02201 0.03234 0.00000 0.01367 0.01367 2.03567 R32 2.02201 0.03603 0.00000 0.01523 0.01523 2.03723 R33 2.89589 0.02711 0.00000 0.01187 0.01216 2.90805 R34 2.02201 0.02492 0.00000 0.01053 0.01053 2.03254 R35 2.02201 0.03325 0.00000 0.01405 0.01405 2.03606 R36 3.01349 0.00051 0.00000 -0.00035 -0.00049 3.01299 R37 2.02201 0.03570 0.00000 0.01509 0.01509 2.03710 R38 2.02201 0.20169 0.00000 0.08256 0.08231 2.10432 A1 2.09553 -0.03132 0.00000 -0.01214 -0.01189 2.08364 A2 2.20854 0.05032 0.00000 0.01743 0.01734 2.22589 A3 2.09192 -0.02847 0.00000 -0.01056 -0.01008 2.08184 A4 1.97876 -0.01896 0.00000 -0.00528 -0.00545 1.97332 A5 1.75314 -0.04940 0.00000 -0.02072 -0.02091 1.73223 A6 2.03850 0.00722 0.00000 0.00425 0.00420 2.04270 A7 2.12253 -0.00314 0.00000 -0.00182 -0.00180 2.12073 A8 2.12183 -0.00440 0.00000 -0.00257 -0.00256 2.11927 A9 2.12045 0.02624 0.00000 0.00964 0.00937 2.12982 A10 2.08091 -0.01378 0.00000 -0.00510 -0.00498 2.07593 A11 2.08161 -0.01268 0.00000 -0.00464 -0.00452 2.07709 A12 2.10030 0.00834 0.00000 0.00214 0.00205 2.10235 A13 1.98926 0.03081 0.00000 0.01542 0.01552 2.00478 A14 2.19220 -0.03992 0.00000 -0.01804 -0.01809 2.17411 A15 2.03485 -0.00473 0.00000 -0.00234 -0.00246 2.03238 A16 2.12440 0.01541 0.00000 0.00709 0.00718 2.13158 A17 1.57557 0.00628 0.00000 0.00635 0.00607 1.58163 A18 2.12347 -0.01057 0.00000 -0.00463 -0.00461 2.11886 A19 1.85692 -0.03341 0.00000 -0.01893 -0.01848 1.83844 A20 1.26711 0.03213 0.00000 0.01649 0.01634 1.28345 A21 2.12622 -0.01582 0.00000 -0.00614 -0.00594 2.12028 A22 2.07866 0.01313 0.00000 0.00654 0.00643 2.08509 A23 2.07819 0.00273 0.00000 -0.00030 -0.00042 2.07777 A24 1.96076 -0.03650 0.00000 -0.01735 -0.01705 1.94371 A25 1.92819 0.00412 0.00000 0.00139 0.00133 1.92953 A26 2.01808 -0.02529 0.00000 -0.01169 -0.01153 2.00655 A27 1.82095 0.01615 0.00000 0.00733 0.00726 1.82821 A28 1.87381 0.01902 0.00000 0.01007 0.00997 1.88378 A29 1.90831 0.00103 0.00000 0.00021 0.00022 1.90853 A30 1.91718 0.01552 0.00000 0.00714 0.00715 1.92434 A31 1.92254 -0.02812 0.00000 -0.01391 -0.01385 1.90869 A32 1.86140 0.00024 0.00000 -0.00004 -0.00013 1.86127 A33 1.99623 -0.04534 0.00000 -0.02039 -0.02042 1.97582 A34 1.84593 0.07433 0.00000 0.03429 0.03463 1.88056 A35 1.90678 0.01136 0.00000 0.00426 0.00419 1.91097 A36 2.01899 -0.03928 0.00000 -0.01756 -0.01760 2.00139 A37 1.83848 -0.00363 0.00000 -0.00153 -0.00161 1.83687 A38 1.88828 -0.03763 0.00000 -0.01800 -0.01805 1.87023 A39 1.95360 0.03578 0.00000 0.01539 0.01534 1.96894 A40 1.86784 0.00071 0.00000 0.00286 0.00314 1.87097 A41 1.90597 -0.00089 0.00000 -0.00018 -0.00006 1.90591 A42 1.83494 0.02691 0.00000 0.01128 0.01113 1.84606 A43 2.00648 -0.02725 0.00000 -0.01249 -0.01251 1.99397 A44 1.84841 -0.05072 0.00000 -0.02566 -0.02569 1.82272 A45 1.94671 -0.00285 0.00000 -0.00089 -0.00114 1.94557 A46 1.95297 0.06476 0.00000 0.02979 0.03009 1.98305 A47 1.91727 0.00436 0.00000 0.00229 0.00237 1.91964 A48 1.87172 -0.01131 0.00000 -0.00403 -0.00410 1.86761 A49 1.92366 -0.00676 0.00000 -0.00272 -0.00295 1.92071 A50 2.57125 0.04375 0.00000 0.02101 0.02057 2.59181 A51 1.98703 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-1.35046 D122 -1.38985 -0.03124 0.00000 -0.02007 -0.02016 -1.41000 D123 0.74392 -0.01072 0.00000 -0.00757 -0.00753 0.73639 D124 2.82379 -0.00925 0.00000 -0.00555 -0.00544 2.81835 D125 -0.71047 -0.01347 0.00000 -0.00759 -0.00740 -0.71787 D126 1.46008 -0.02139 0.00000 -0.01189 -0.01161 1.44846 D127 -2.79142 -0.03986 0.00000 -0.02089 -0.02076 -2.81218 Item Value Threshold Converged? Maximum Force 0.287728 0.000450 NO RMS Force 0.047762 0.000300 NO Maximum Displacement 0.145634 0.001800 NO RMS Displacement 0.038733 0.001200 NO Predicted change in Energy=-2.289906D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 6 18:41:07 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227481 -3.004544 0.102859 2 6 0 1.132086 -2.969145 0.355193 3 6 0 1.764998 -1.715814 0.273969 4 6 0 1.054085 -0.527738 -0.097693 5 6 0 -0.204461 -0.612360 -0.664570 6 6 0 -0.870941 -1.852068 -0.535494 7 1 0 1.673318 -3.851101 0.630544 8 1 0 2.804274 -1.642960 0.522187 9 1 0 -0.668260 0.224747 -1.155156 10 1 0 -1.878117 -1.946126 -0.908060 11 6 0 -1.212067 -4.127050 0.447557 12 1 0 -0.847638 -5.123757 0.263764 13 1 0 -2.071410 -3.939905 -0.176886 14 6 0 -1.619466 -3.966647 1.955303 15 1 0 -2.655636 -4.252903 2.027097 16 1 0 -1.031036 -4.576220 2.621350 17 6 0 -1.321786 -2.502334 2.372410 18 1 0 -0.280980 -2.456822 2.653795 19 1 0 -1.927265 -2.172517 3.200036 20 6 0 -1.448946 -1.652826 1.136302 21 1 0 -0.810566 -2.188309 0.356150 22 1 0 -2.474795 -1.596076 0.798767 23 6 0 1.754670 0.777952 0.262754 24 1 0 1.678573 1.584378 -0.447159 25 1 0 2.794318 0.517250 0.381305 26 6 0 1.107309 1.179874 1.623519 27 1 0 1.862075 1.633378 2.244076 28 1 0 0.280639 1.864933 1.525955 29 6 0 0.496875 -0.140605 2.125354 30 1 0 1.200987 -0.927286 1.919886 31 1 0 0.256811 -0.166613 3.175383 32 6 0 -0.864234 -0.228248 1.299621 33 1 0 -1.556130 0.418282 1.814724 34 1 0 -0.685852 0.128184 0.259841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383239 0.000000 3 C 2.379091 1.406418 0.000000 4 C 2.795926 2.484282 1.433546 0.000000 5 C 2.512374 2.894945 2.444838 1.382913 0.000000 6 C 1.466198 2.460346 2.760791 2.377235 1.413412 7 H 2.146660 1.070793 2.166795 3.458110 3.961416 8 H 3.349819 2.140762 1.070988 2.165902 3.394556 9 H 3.493596 3.965267 3.424751 2.156603 1.075422 10 H 2.206083 3.421066 3.836993 3.356535 2.153913 11 C 1.532398 2.616168 3.834985 4.288099 3.821668 12 H 2.213943 2.927460 4.294187 4.987042 4.650611 13 H 2.086440 3.389376 4.457339 4.627945 3.846543 14 C 2.508946 3.335627 4.398605 4.815471 4.485222 15 H 3.340213 4.334759 5.390016 5.670415 5.148483 16 H 3.075493 3.520974 4.637879 5.303879 5.214661 17 C 2.569159 3.210696 3.814486 3.955401 3.747488 18 H 2.609624 2.746417 3.224700 3.615861 3.797294 19 H 3.629606 4.252927 4.733208 4.740123 4.509693 20 C 2.094546 3.000759 3.328216 3.008942 2.423727 21 H 1.034594 2.093706 2.619835 2.537793 1.973030 22 H 2.741986 3.884799 4.273826 3.794467 2.874625 23 C 4.273379 3.799590 2.493813 1.524981 2.575091 24 H 4.999378 4.655855 3.379167 2.230055 2.901507 25 H 4.648854 3.862466 2.461219 2.085629 3.370838 26 C 4.647948 4.338619 3.261725 2.425147 3.188761 27 H 5.519183 5.028318 3.886880 3.287423 4.215938 28 H 5.098549 5.046182 4.073395 2.993213 3.342260 29 C 3.580130 3.396705 2.741723 2.324283 2.915150 30 H 3.107588 2.573363 1.910217 2.061999 2.958695 31 H 4.210558 4.071089 3.618405 3.388079 3.893161 32 C 3.089582 3.519908 3.190247 2.392097 2.107342 33 H 4.051114 4.564143 4.237710 3.371278 3.006016 34 H 3.169974 3.592693 3.067115 1.893528 1.278546 6 7 8 9 10 6 C 0.000000 7 H 3.439336 0.000000 8 H 3.830094 2.483282 0.000000 9 H 2.176746 5.028345 4.284892 0.000000 10 H 1.077986 4.313806 4.905333 2.497499 0.000000 11 C 2.501659 2.904321 4.723057 4.669321 2.652875 12 H 3.367982 2.847701 5.051652 5.536425 3.540112 13 H 2.434910 3.831816 5.434791 4.502241 2.132400 14 C 3.351985 3.551164 5.198348 5.305425 3.514008 15 H 3.939037 4.566360 6.235957 5.841724 3.813253 16 H 4.172805 3.435497 5.264988 6.119060 4.482374 17 C 3.013638 3.718053 4.602849 4.506416 3.373478 18 H 3.299295 3.139561 3.837306 4.674282 3.936809 19 H 3.895215 4.731188 5.462488 5.128320 4.114623 20 C 1.780082 3.851848 4.297338 3.063582 2.109414 21 H 0.954846 3.001642 3.659514 2.850813 1.672286 22 H 2.101935 4.724434 5.286517 3.224404 1.841689 23 C 3.801058 4.644354 2.651375 2.861310 4.689194 24 H 4.279835 5.541292 3.552822 2.803120 5.032587 25 H 4.459632 4.516775 2.164822 3.799437 5.437125 26 C 4.215149 5.159174 3.472897 3.433067 5.009344 27 H 5.229122 5.720020 3.819298 4.465603 6.061175 28 H 4.403613 5.950997 4.436395 3.283135 5.010871 29 C 3.446758 4.169684 3.186111 3.500395 4.254656 30 H 3.343202 3.230200 2.244166 3.778511 4.303044 31 H 4.228853 4.696611 3.963410 4.445502 4.939544 32 C 2.450405 4.473467 4.007963 2.503905 2.975385 33 H 3.338787 5.482632 4.993245 3.105794 3.620449 34 H 2.142012 4.640886 3.922596 1.418397 2.662377 11 12 13 14 15 11 C 0.000000 12 H 1.077039 0.000000 13 H 1.078620 1.758777 0.000000 14 C 1.570033 2.189961 2.179725 0.000000 15 H 2.143519 2.671439 2.301484 1.077378 0.000000 16 H 2.227084 2.427271 3.052442 1.077705 1.759828 17 C 2.521270 3.397508 3.021168 1.551388 2.227754 18 H 2.919602 3.625726 3.663050 2.135183 3.042638 19 H 3.450776 4.300826 3.814190 2.205222 2.496861 20 C 2.579199 3.629084 2.709734 2.460408 3.001669 21 H 1.981988 2.937136 2.223049 2.524698 3.234022 22 H 2.850203 3.921530 2.570633 2.772863 2.932614 23 C 5.735392 6.449975 6.090184 6.063063 6.919046 24 H 6.463492 7.203210 6.682300 6.889323 7.679919 25 H 6.133925 6.715550 6.622169 6.485699 7.427313 26 C 5.909808 6.738435 6.289503 5.833700 6.621003 27 H 6.772028 7.544737 7.238428 6.600363 7.423280 28 H 6.268571 7.190822 6.490605 6.148338 6.804467 29 C 4.650509 5.486806 5.131382 4.375662 5.182565 30 H 4.269552 4.954792 4.917408 4.146555 5.093599 31 H 5.028290 5.854110 5.558422 4.410132 5.147686 32 C 4.005953 5.003927 4.172978 3.869874 4.464996 33 H 4.758946 5.798416 4.819317 4.387639 4.803538 34 H 4.291755 5.254434 4.319705 4.529224 5.118317 16 17 18 19 20 16 H 0.000000 17 C 2.108912 0.000000 18 H 2.248441 1.079132 0.000000 19 H 2.629809 1.077196 1.757687 0.000000 20 C 3.305487 1.505255 2.076858 2.181253 0.000000 21 H 3.298767 2.103631 2.373128 3.055316 1.141450 22 H 3.779882 2.151066 2.999139 2.529460 1.081442 23 C 6.479991 4.967444 4.508293 5.557836 4.115206 24 H 7.396669 5.801150 5.457753 6.357544 4.771605 25 H 6.752375 5.479480 4.844252 6.121556 4.825406 26 C 6.220997 4.474370 4.026707 4.788796 3.846558 27 H 6.860870 5.220877 4.635762 5.455071 4.794701 28 H 6.663996 4.728348 4.501667 4.896774 3.939280 29 C 4.717543 2.991042 2.499834 3.340669 2.655420 30 H 4.334593 3.008311 2.252627 3.602131 2.857018 31 H 4.627109 2.931267 2.409633 2.965544 3.045700 32 C 4.547489 2.555718 2.672174 2.919212 1.548543 33 H 5.086395 2.982604 3.255191 2.961261 2.182025 34 H 5.275159 3.433218 3.546434 3.934346 2.126616 21 22 23 24 25 21 H 0.000000 22 H 1.821073 0.000000 23 C 3.922736 4.879722 0.000000 24 H 4.590674 5.377554 1.077076 0.000000 25 H 4.507313 5.692449 1.078373 1.752143 0.000000 26 C 4.077882 4.606254 1.559583 2.185790 2.197309 27 H 5.031159 5.597029 2.160769 2.697929 2.363205 28 H 4.357516 4.483281 2.224853 2.434361 3.073282 29 C 3.005425 3.564976 2.427977 3.315087 2.958500 30 H 2.842849 3.900712 2.441411 3.484172 2.644356 31 H 3.629687 3.892729 3.408694 4.267340 3.835816 32 C 2.175972 2.171570 2.991018 3.578089 3.845007 33 H 3.078574 2.435929 3.674149 4.115726 4.581582 34 H 2.321846 2.542407 2.525540 2.865459 3.503957 26 27 28 29 30 26 C 0.000000 27 H 1.077232 0.000000 28 H 1.078058 1.752214 0.000000 29 C 1.538873 2.241624 2.104333 0.000000 30 H 2.129961 2.664421 2.966262 1.075574 0.000000 31 H 2.223658 2.585377 2.616938 1.077436 1.745384 32 C 2.444319 3.433716 2.396533 1.594407 2.266831 33 H 2.776777 3.653071 2.355825 2.150274 3.069741 34 H 2.486181 3.562966 2.356575 2.225136 2.725790 31 32 33 34 31 H 0.000000 32 C 2.186098 0.000000 33 H 2.340994 1.077985 0.000000 34 H 3.078296 1.113556 1.805326 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): 1.4202466 0.6504536 0.5770218 Leave Link 202 at Thu May 6 18:41:07 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 6 18:41:07 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 468.337280790 ECS= 6.479918073 EG= 0.711941762 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 475.529140626 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 551.5371698689 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 6 18:41:08 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Thu May 6 18:41:08 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 18:41:08 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 6 18:41:08 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.652247882525330 DIIS: error= 4.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.652247882525330 IErMin= 1 ErrMin= 4.44D-03 ErrMax= 4.44D-03 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-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=9.89D-04 MaxDP=1.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.646702729465801 Delta-E= -0.005545153060 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.646702729465801 IErMin= 2 ErrMin= 1.60D-03 ErrMax= 1.60D-03 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: -0.387D+00 0.139D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.381D+00 0.138D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=6.05D-04 MaxDP=6.19D-03 DE=-5.55D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.645574142047167 Delta-E= -0.001128587419 Rises=F Damp=F DIIS: error= 5.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.645574142047167 IErMin= 3 ErrMin= 5.31D-04 ErrMax= 5.31D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03 Coeff-Com: 0.122D+00-0.588D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.121D+00-0.585D+00 0.146D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.53D-04 MaxDP=5.41D-03 DE=-1.13D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.645305861772727 Delta-E= -0.000268280274 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.645305861772727 IErMin= 4 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 9.44D-06 BMatP= 2.17D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.101D-01 0.120D-01-0.459D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.101D-01 0.119D-01-0.458D+00 0.144D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.93D-04 MaxDP=4.21D-03 DE=-2.68D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.645140213787158 Delta-E= -0.000165647986 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.645140213787158 IErMin= 5 ErrMin= 2.61D-04 ErrMax= 2.61D-04 EMaxC= 1.00D-01 BMatC= 6.39D-06 BMatP= 9.44D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.420D-01 0.172D+00-0.156D+00-0.156D+01 0.259D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.419D-01 0.172D+00-0.155D+00-0.156D+01 0.258D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.41D-04 MaxDP=7.41D-03 DE=-1.66D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.644916028708963 Delta-E= -0.000224185078 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.644916028708963 IErMin= 6 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 6.39D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.580D-02-0.190D-01 0.751D-01-0.357D+00-0.943D-01 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.579D-02-0.190D-01 0.750D-01-0.357D+00-0.941D-01 0.139D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.46D-04 MaxDP=4.56D-03 DE=-2.24D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.644821510016868 Delta-E= -0.000094518692 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.644821510016868 IErMin= 7 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 3.53D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.451D-02-0.242D-01 0.761D-01-0.361D-01-0.299D+00-0.312D+00 Coeff-Com: 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.450D-02-0.242D-01 0.760D-01-0.360D-01-0.299D+00-0.311D+00 Coeff: 0.159D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.64D-04 MaxDP=4.73D-03 DE=-9.45D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.644766777579093 Delta-E= -0.000054732438 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.644766777579093 IErMin= 8 ErrMin= 6.87D-05 ErrMax= 6.87D-05 EMaxC= 1.00D-01 BMatC= 8.14D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.873D-02-0.158D-01-0.643D-01 0.272D+00-0.561D+00 Coeff-Com: 0.196D+00 0.117D+01 Coeff: -0.206D-02 0.873D-02-0.158D-01-0.643D-01 0.272D+00-0.561D+00 Coeff: 0.196D+00 0.117D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.47D-03 DE=-5.47D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.644756345444080 Delta-E= -0.000010432135 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.644756345444080 IErMin= 9 ErrMin= 3.54D-05 ErrMax= 3.54D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 8.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.450D-02 0.420D-02 0.137D-01-0.560D-01 0.119D+00 Coeff-Com: -0.266D+00-0.200D+00 0.139D+01 Coeff: 0.139D-02-0.450D-02 0.420D-02 0.137D-01-0.560D-01 0.119D+00 Coeff: -0.266D+00-0.200D+00 0.139D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.38D-03 DE=-1.04D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.644752550640646 Delta-E= -0.000003794803 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.644752550640646 IErMin=10 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 5.77D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-03 0.408D-02-0.963D-02-0.120D-01 0.796D-01-0.720D-01 Coeff-Com: -0.302D-01-0.135D+00 0.153D+00 0.102D+01 Coeff: -0.756D-03 0.408D-02-0.963D-02-0.120D-01 0.796D-01-0.720D-01 Coeff: -0.302D-01-0.135D+00 0.153D+00 0.102D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=2.97D-04 DE=-3.79D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.644752076350642 Delta-E= -0.000000474290 Rises=F Damp=F DIIS: error= 9.67D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.644752076350642 IErMin=11 ErrMin= 9.67D-06 ErrMax= 9.67D-06 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 5.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.871D-03 0.167D-02 0.653D-02-0.190D-01 0.154D-01 Coeff-Com: 0.214D-01 0.568D-01-0.246D+00-0.303D+00 0.147D+01 Coeff: 0.112D-03-0.871D-03 0.167D-02 0.653D-02-0.190D-01 0.154D-01 Coeff: 0.214D-01 0.568D-01-0.246D+00-0.303D+00 0.147D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.05D-04 DE=-4.74D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.644751932620125 Delta-E= -0.000000143731 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.644751932620125 IErMin=12 ErrMin= 4.77D-06 ErrMax= 4.77D-06 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 9.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-04 0.685D-04-0.134D-03-0.611D-02 0.151D-01-0.109D-01 Coeff-Com: -0.758D-02-0.112D-01 0.614D-01 0.667D-01-0.691D+00 0.158D+01 Coeff: 0.252D-04 0.685D-04-0.134D-03-0.611D-02 0.151D-01-0.109D-01 Coeff: -0.758D-02-0.112D-01 0.614D-01 0.667D-01-0.691D+00 0.158D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=8.70D-05 DE=-1.44D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.644751899515882 Delta-E= -0.000000033104 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.644751899515882 IErMin=13 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-04 0.162D-03 0.371D-04 0.361D-03-0.274D-02 0.229D-02 Coeff-Com: 0.200D-02-0.185D-02 0.292D-02 0.261D-02 0.469D-01-0.606D+00 Coeff-Com: 0.155D+01 Coeff: -0.559D-04 0.162D-03 0.371D-04 0.361D-03-0.274D-02 0.229D-02 Coeff: 0.200D-02-0.185D-02 0.292D-02 0.261D-02 0.469D-01-0.606D+00 Coeff: 0.155D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=4.16D-05 DE=-3.31D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.644751892236513 Delta-E= -0.000000007279 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.644751892236513 IErMin=14 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 8.94D-11 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-04 0.111D-03-0.446D-03 0.650D-03-0.174D-03-0.189D-03 Coeff-Com: -0.585D-03-0.121D-03 0.211D-02-0.103D-02-0.609D-02 0.152D+00 Coeff-Com: -0.742D+00 0.160D+01 Coeff: -0.209D-04 0.111D-03-0.446D-03 0.650D-03-0.174D-03-0.189D-03 Coeff: -0.585D-03-0.121D-03 0.211D-02-0.103D-02-0.609D-02 0.152D+00 Coeff: -0.742D+00 0.160D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.77D-05 DE=-7.28D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.644751890886369 Delta-E= -0.000000001350 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.644751890886369 IErMin=15 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 8.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-04 0.637D-04-0.711D-04 0.465D-04-0.145D-03 0.179D-03 Coeff-Com: 0.115D-03-0.704D-04-0.270D-03-0.353D-03 0.574D-02-0.371D-01 Coeff-Com: 0.189D+00-0.781D+00 0.162D+01 Coeff: -0.154D-04 0.637D-04-0.711D-04 0.465D-04-0.145D-03 0.179D-03 Coeff: 0.115D-03-0.704D-04-0.270D-03-0.353D-03 0.574D-02-0.371D-01 Coeff: 0.189D+00-0.781D+00 0.162D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=7.58D-06 DE=-1.35D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.644751890612838 Delta-E= -0.000000000274 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.644751890612838 IErMin=16 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-05 0.130D-04-0.444D-04 0.711D-04-0.274D-04-0.695D-04 Coeff-Com: -0.375D-04 0.171D-03-0.171D-03-0.362D-03-0.602D-03 0.664D-02 Coeff-Com: -0.385D-01 0.220D+00-0.854D+00 0.167D+01 Coeff: -0.336D-05 0.130D-04-0.444D-04 0.711D-04-0.274D-04-0.695D-04 Coeff: -0.375D-04 0.171D-03-0.171D-03-0.362D-03-0.602D-03 0.664D-02 Coeff: -0.385D-01 0.220D+00-0.854D+00 0.167D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=3.86D-06 DE=-2.74D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.644751890558723 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.644751890558723 IErMin=17 ErrMin= 8.12D-08 ErrMax= 8.12D-08 EMaxC= 1.00D-01 BMatC= 5.15D-13 BMatP= 3.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05 0.634D-05-0.640D-05-0.333D-05 0.309D-04-0.892D-05 Coeff-Com: 0.428D-04-0.504D-04-0.378D-04 0.178D-03-0.340D-03-0.176D-03 Coeff-Com: 0.781D-02-0.319D-01 0.161D+00-0.667D+00 0.153D+01 Coeff: -0.132D-05 0.634D-05-0.640D-05-0.333D-05 0.309D-04-0.892D-05 Coeff: 0.428D-04-0.504D-04-0.378D-04 0.178D-03-0.340D-03-0.176D-03 Coeff: 0.781D-02-0.319D-01 0.161D+00-0.667D+00 0.153D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=1.29D-06 DE=-5.41D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.644751890550538 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.644751890550538 IErMin=18 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 8.32D-14 BMatP= 5.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-05 0.564D-05-0.155D-04 0.208D-04-0.179D-04 0.120D-04 Coeff-Com: -0.121D-04 0.891D-05-0.108D-04-0.197D-04 0.103D-03-0.842D-03 Coeff-Com: 0.151D-02-0.384D-02 0.295D-02 0.605D-01-0.501D+00 0.144D+01 Coeff: -0.131D-05 0.564D-05-0.155D-04 0.208D-04-0.179D-04 0.120D-04 Coeff: -0.121D-04 0.891D-05-0.108D-04-0.197D-04 0.103D-03-0.842D-03 Coeff: 0.151D-02-0.384D-02 0.295D-02 0.605D-01-0.501D+00 0.144D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=4.67D-07 DE=-8.19D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.644751890550992 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= 0.644751890550538 IErMin=19 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 8.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-9.87D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.91D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.91D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: -0.428D-05 0.164D-04-0.121D-04 0.218D-06 0.965D-05-0.243D-04 Coeff-Com: 0.392D-04 0.209D-04 0.226D-03-0.136D-02 0.387D-02-0.419D-02 Coeff-Com: 0.127D-02 0.678D-01-0.527D+00 0.146D+01 Coeff: -0.428D-05 0.164D-04-0.121D-04 0.218D-06 0.965D-05-0.243D-04 Coeff: 0.392D-04 0.209D-04 0.226D-03-0.136D-02 0.387D-02-0.419D-02 Coeff: 0.127D-02 0.678D-01-0.527D+00 0.146D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=2.31D-07 DE= 4.55D-13 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.644751890549401 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.97D-09 at cycle 20 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.644751890549401 IErMin=17 ErrMin= 4.97D-09 ErrMax= 4.97D-09 EMaxC= 1.00D-01 BMatC= 2.61D-15 BMatP= 1.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.38D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.40D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.172D-05-0.278D-05-0.153D-05 0.105D-04 0.129D-04-0.827D-04 Coeff-Com: 0.103D-03 0.139D-03-0.152D-02 0.232D-02-0.216D-02-0.279D-02 Coeff-Com: 0.104D+00-0.670D+00 0.157D+01 Coeff: -0.172D-05-0.278D-05-0.153D-05 0.105D-04 0.129D-04-0.827D-04 Coeff: 0.103D-03 0.139D-03-0.152D-02 0.232D-02-0.216D-02-0.279D-02 Coeff: 0.104D+00-0.670D+00 0.157D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=9.38D-08 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=5.23D-09 MaxDP=9.38D-08 DE=-1.59D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.644751890549 A.U. after 21 cycles Convg = 0.5231D-08 -V/T = 1.0121 KE=-5.310088706356D+01 PE=-9.966104825829D+02 EE= 4.988189516681D+02 Leave Link 502 at Thu May 6 18:41:08 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 18:41:09 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 6 18:41:09 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 6 18:41:09 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-3.75962671D-01 8.56556118D-02 5.67936306D-02 Cartesian Forces: Max 0.284748857 RMS 0.065556553 Leave Link 716 at Thu May 6 18:41:09 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 6 18:41:09 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4363738256 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Thu May 6 18:41:09 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.798D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 6 18:41:10 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 18:41:10 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 6 18:41:10 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 6 18:41:11 2010, MaxMem= 117964800 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000030 CU -0.000403 UV -0.000102 TOTAL -230.754054 ITN= 1 MaxIt= 64 E= -230.7535184359 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7540689026 DE=-5.50D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7541516616 DE=-8.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7541665878 DE=-1.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7541690222 DE=-2.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7541695299 DE=-5.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7541696932 DE=-1.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7541697600 DE=-6.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7541697912 DE=-3.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7541698070 DE=-1.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7541698155 DE=-8.44D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7541698201 ( 1) 0.9330032 ( 3)-0.1701766 ( 31)-0.1417331 ( 17) 0.1409418 ( 13)-0.1257833 ( 36) 0.1177448 ( 64) 0.1142561 ( 60)-0.0434809 ( 101)-0.0410450 ( 29)-0.0408750 ( 42)-0.0371603 ( 67) 0.0357904 ( 69)-0.0356845 ( 11)-0.0336696 ( 14)-0.0335127 ( 40)-0.0328354 ( 78)-0.0307050 ( 105)-0.0295584 ( 142)-0.0268382 ( 135) 0.0159364 ( 171) 0.0148072 ( 70) 0.0144647 ( 71) 0.0142650 ( 160) 0.0136939 ( 39)-0.0113923 ( 145) 0.0112127 ( 35)-0.0109721 ( 116) 0.0106758 ( 163)-0.0105668 ( 98) 0.0105290 ( 77) 0.0103488 ( 65) 0.0099967 ( 110) 0.0087152 ( 133) 0.0086266 ( 113)-0.0083180 ( 103)-0.0077128 ( 146) 0.0069922 ( 68) 0.0065118 ( 63) 0.0065024 ( 115)-0.0060877 ( 144) 0.0059835 ( 138) 0.0055925 ( 102)-0.0055565 ( 175)-0.0054241 ( 57)-0.0043333 ( 107)-0.0041944 ( 53)-0.0041500 ( 100)-0.0039700 ( 30) 0.0037906 ( 38)-0.0036616 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195541D+01 2 -0.300453D-06 0.189729D+01 3 0.150702D-06 0.667143D-06 0.187839D+01 4 0.150324D-05 0.786028D-06 0.355235D-06 0.122840D+00 5 0.336405D-06 0.295781D-06 0.232583D-06 0.725917D-06 0.103979D+00 6 0.741723D-07 -0.476335D-06 0.637512D-06 0.961929D-07 0.280633D-06 6 6 0.420970D-01 MCSCF converged. Leave Link 510 at Thu May 6 18:41:44 2010, MaxMem= 117964800 cpu: 31.9 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 18:41:44 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 428162 TIMES. Leave Link 702 at Thu May 6 18:41:48 2010, MaxMem= 117964800 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 869684 KCalc= 0 KAssym= 609400 1 0 175424 411030 46266 765 2 0 71672 266190 46788 1020 3 0 3032 18588 4881 135 4 0 98964 175404 30108 780 5 0 24084 59274 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 6 18:41:59 2010, MaxMem= 117964800 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.31211865D-02 1.06545724D-02 3.73855561D-02 Cartesian Forces: Max 0.057189794 RMS 0.010461211 Leave Link 716 at Thu May 6 18:41:59 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 6 18:42:00 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.400086916 ECS= 2.241951582 EG= 0.205978171 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.848016669 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 119.1324385036 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 6 18:42:00 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 6 18:42:00 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 18:42:00 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 6 18:42:00 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.557229987180250E-01 DIIS: error= 1.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.557229987180250E-01 IErMin= 1 ErrMin= 1.86D-03 ErrMax= 1.86D-03 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-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=7.72D-04 MaxDP=5.06D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.551268292448128E-01 Delta-E= -0.000596169473 Rises=F Damp=F DIIS: error= 5.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.551268292448128E-01 IErMin= 2 ErrMin= 5.20D-04 ErrMax= 5.20D-04 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03 Coeff-Com: -0.398D+00 0.140D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.396D+00 0.140D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=4.46D-04 MaxDP=3.06D-03 DE=-5.96D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.550282676511529E-01 Delta-E= -0.000098561594 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.550282676511529E-01 IErMin= 3 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.199D+00-0.791D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.198D+00-0.789D+00 0.159D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=1.59D-03 DE=-9.86D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.550161653677606E-01 Delta-E= -0.000012102283 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.550161653677606E-01 IErMin= 4 ErrMin= 7.76D-05 ErrMax= 7.76D-05 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.469D+00-0.121D+01 0.186D+01 Coeff: -0.113D+00 0.469D+00-0.121D+01 0.186D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=9.18D-04 DE=-1.21D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.550130490397294E-01 Delta-E= -0.000003116328 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.550130490397294E-01 IErMin= 5 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-01-0.770D-01 0.283D+00-0.920D+00 0.170D+01 Coeff: 0.167D-01-0.770D-01 0.283D+00-0.920D+00 0.170D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=6.29D-05 MaxDP=5.03D-04 DE=-3.12D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.550124569866881E-01 Delta-E= -0.000000592053 Rises=F Damp=F DIIS: error= 8.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.550124569866881E-01 IErMin= 6 ErrMin= 8.01D-06 ErrMax= 8.01D-06 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-02-0.169D-01 0.138D-01 0.210D+00-0.862D+00 0.165D+01 Coeff: 0.470D-02-0.169D-01 0.138D-01 0.210D+00-0.862D+00 0.165D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=1.57D-04 DE=-5.92D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.550124083346759E-01 Delta-E= -0.000000048652 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.550124083346759E-01 IErMin= 7 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.805D-02-0.108D-01-0.600D-01 0.284D+00-0.668D+00 Coeff-Com: 0.145D+01 Coeff: -0.220D-02 0.805D-02-0.108D-01-0.600D-01 0.284D+00-0.668D+00 Coeff: 0.145D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.89D-05 DE=-4.87D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.550124070995963E-01 Delta-E= -0.000000001235 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.550124070995963E-01 IErMin= 8 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-03-0.254D-02 0.263D-02 0.249D-01-0.107D+00 0.248D+00 Coeff-Com: -0.624D+00 0.146D+01 Coeff: 0.717D-03-0.254D-02 0.263D-02 0.249D-01-0.107D+00 0.248D+00 Coeff: -0.624D+00 0.146D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=2.00D-06 DE=-1.24D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.550124070549458E-01 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.550124070549458E-01 IErMin= 9 ErrMin= 6.21D-08 ErrMax= 6.21D-08 EMaxC= 1.00D-01 BMatC= 3.86D-13 BMatP= 6.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.116D-02-0.108D-02-0.125D-01 0.526D-01-0.120D+00 Coeff-Com: 0.304D+00-0.831D+00 0.161D+01 Coeff: -0.331D-03 0.116D-02-0.108D-02-0.125D-01 0.526D-01-0.120D+00 Coeff: 0.304D+00-0.831D+00 0.161D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=8.92D-07 DE=-4.47D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.550124070515494E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.550124070515494E-01 IErMin=10 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D-01 BMatC= 2.76D-14 BMatP= 3.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.574D-03 0.582D-03 0.560D-02-0.240D-01 0.549D-01 Coeff-Com: -0.139D+00 0.389D+00-0.926D+00 0.164D+01 Coeff: 0.162D-03-0.574D-03 0.582D-03 0.560D-02-0.240D-01 0.549D-01 Coeff: -0.139D+00 0.389D+00-0.926D+00 0.164D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=3.36D-07 DE=-3.40D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.550124070512652E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.88D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.550124070512652E-01 IErMin=11 ErrMin= 6.88D-09 ErrMax= 6.88D-09 EMaxC= 1.00D-01 BMatC= 1.94D-15 BMatP= 2.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-04 0.155D-03-0.157D-03-0.148D-02 0.633D-02-0.144D-01 Coeff-Com: 0.363D-01-0.103D+00 0.268D+00-0.667D+00 0.148D+01 Coeff: -0.438D-04 0.155D-03-0.157D-03-0.148D-02 0.633D-02-0.144D-01 Coeff: 0.363D-01-0.103D+00 0.268D+00-0.667D+00 0.148D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=9.68D-09 MaxDP=9.58D-08 DE=-2.84D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=9.68D-09 MaxDP=9.58D-08 DE=-2.84D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.550124070513E-01 A.U. after 12 cycles Convg = 0.9683D-08 -V/T = 1.0029 KE=-1.874630774061D+01 PE=-1.987714069024D+02 EE= 9.844028854646D+01 Leave Link 502 at Thu May 6 18:42:00 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 18:42:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 6 18:42:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 6 18:42:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-3.06873853D-02 8.00350036D-03 4.48289477D-02 Cartesian Forces: Max 0.048781900 RMS 0.013404305 Leave Link 716 at Thu May 6 18:42:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.055012407051 ONIOM: gridpoint 2 method: high system: model energy: -230.754169820130 ONIOM: gridpoint 3 method: low system: real energy: 0.644751890549 ONIOM: extrapolated energy = -230.164430336632 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-3.58396473D-01 8.83066839D-02 4.93502390D-02 ONIOM: Dipole moment (Debye): X= -0.9110 Y= 0.2245 Z= 0.1254 Tot= 0.9465 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 6 18:42:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-3.58396473D-01 8.83066839D-02 4.93502390D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.159211450 -0.288979443 -0.102387922 2 6 0.009018530 -0.002294531 -0.009202753 3 6 0.001708693 0.001996114 -0.018690853 4 6 0.109804043 -0.004398595 -0.048604293 5 6 0.056227008 -0.015786375 -0.137735198 6 6 -0.020754031 0.077728410 -0.295470926 7 1 0.001086644 -0.000902426 0.006335889 8 1 0.002533259 0.000802658 0.002766947 9 1 -0.000342045 0.002893534 -0.028694206 10 1 -0.009036175 -0.004514715 -0.037829631 11 6 0.036555934 0.021817886 0.032516125 12 1 0.013903700 -0.021392196 -0.004211501 13 1 -0.028743538 -0.003733993 -0.015197954 14 6 0.020167670 0.032343476 -0.033312796 15 1 -0.026452480 -0.002160912 0.005694060 16 1 0.014987960 -0.022163969 0.011477103 17 6 -0.011663151 -0.031372291 -0.034398838 18 1 0.029934215 -0.000526856 0.015711180 19 1 -0.018573037 0.008650926 0.016266391 20 6 -0.112695327 0.160193546 0.189783314 21 1 -0.049820818 0.031208041 0.251565465 22 1 -0.039214804 0.007240793 0.012133931 23 6 -0.044560257 -0.031371703 0.010735177 24 1 -0.007097425 0.015395167 -0.020278360 25 1 0.030648661 0.000856756 0.006790594 26 6 0.009512535 -0.039361749 -0.018837132 27 1 0.017124210 0.005668299 0.019689299 28 1 -0.015877340 0.025075809 -0.008517620 29 6 -0.049847997 0.041239276 -0.008341289 30 1 0.011350182 -0.025373107 0.016910463 31 1 -0.005763921 0.005209791 0.025923357 32 6 -0.017897078 -0.030648045 0.133250466 33 1 -0.020215561 0.014725299 0.010629527 34 1 -0.045219711 0.071935128 0.053531985 ------------------------------------------------------------------- Cartesian Forces: Max 0.295470926 RMS 0.066638328 Leave Link 716 at Thu May 6 18:42:01 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069802 RMS 0.000012118 Search for a local minimum. Step number 45 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12118D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 DE= -9.46D-07 DEPred=-3.78D-07 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.78D-02 DXMaxT set to 2.65D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00109 0.00166 0.00360 0.00420 0.00544 Eigenvalues --- 0.00774 0.01236 0.01410 0.01783 0.01831 Eigenvalues --- 0.01969 0.02098 0.02282 0.02332 0.02421 Eigenvalues --- 0.02655 0.02810 0.03262 0.03314 0.03413 Eigenvalues --- 0.03730 0.03940 0.04117 0.04357 0.04430 Eigenvalues --- 0.04729 0.04831 0.04863 0.05033 0.05401 Eigenvalues --- 0.05457 0.05799 0.06065 0.06739 0.07095 Eigenvalues --- 0.07276 0.07807 0.08085 0.08684 0.08725 Eigenvalues --- 0.08854 0.08972 0.09184 0.09429 0.09640 Eigenvalues --- 0.10768 0.11567 0.12183 0.12297 0.12493 Eigenvalues --- 0.12951 0.14021 0.14430 0.15410 0.15782 Eigenvalues --- 0.16132 0.17049 0.17646 0.17843 0.20104 Eigenvalues --- 0.21681 0.25298 0.27321 0.28360 0.31000 Eigenvalues --- 0.31459 0.32760 0.33971 0.35028 0.35526 Eigenvalues --- 0.36329 0.36823 0.37010 0.37158 0.37187 Eigenvalues --- 0.37204 0.37234 0.37237 0.37242 0.37259 Eigenvalues --- 0.37281 0.37366 0.37442 0.37462 0.37613 Eigenvalues --- 0.37721 0.38284 0.38933 0.39182 0.39433 Eigenvalues --- 0.42375 0.44689 0.45358 0.48823 0.50630 Eigenvalues --- 0.55720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-7.01458949D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40842 -0.25173 -0.64398 0.56407 -0.07679 Iteration 1 RMS(Cart)= 0.00040992 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65242 0.00005 0.00009 0.00007 0.00015 2.65257 R2 2.65446 -0.00005 -0.00015 0.00005 -0.00010 2.65436 R3 2.78217 -0.00001 -0.00001 0.00002 0.00001 2.78218 R4 5.33137 -0.00001 -0.00037 0.00006 -0.00030 5.33106 R5 2.63347 -0.00003 -0.00008 -0.00003 -0.00011 2.63336 R6 2.03337 0.00000 0.00000 0.00000 0.00000 2.03337 R7 2.65365 0.00006 0.00008 0.00010 0.00018 2.65383 R8 2.03368 0.00000 0.00000 0.00000 0.00000 2.03368 R9 2.65475 -0.00007 -0.00010 -0.00008 -0.00017 2.65458 R10 2.78496 0.00001 0.00001 0.00003 0.00004 2.78500 R11 2.63324 0.00003 0.00010 0.00002 0.00012 2.63336 R12 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R13 8.68151 0.00000 0.00119 0.00024 0.00143 8.68294 R14 2.03306 0.00000 -0.00001 0.00000 0.00000 2.03305 R15 4.55899 0.00001 0.00086 0.00045 0.00132 4.56031 R16 2.12110 0.00002 0.00001 0.00003 0.00004 2.12114 R17 2.12096 -0.00001 -0.00002 0.00000 -0.00002 2.12094 R18 2.89637 0.00000 -0.00002 0.00006 0.00004 2.89641 R19 2.12096 0.00000 -0.00003 0.00002 -0.00001 2.12095 R20 2.12007 0.00000 -0.00004 0.00002 -0.00002 2.12005 R21 2.87920 0.00003 -0.00002 0.00011 0.00009 2.87930 R22 2.11986 0.00001 0.00001 0.00002 0.00003 2.11990 R23 2.12130 0.00000 -0.00003 0.00001 -0.00002 2.12129 R24 2.87171 0.00002 -0.00005 0.00005 -0.00001 2.87170 R25 2.12103 -0.00001 -0.00007 0.00002 -0.00006 2.12098 R26 2.12315 0.00000 -0.00003 -0.00001 -0.00004 2.12311 R27 2.86737 0.00006 0.00023 -0.00009 0.00015 2.86751 R28 2.12008 -0.00001 0.00000 -0.00001 -0.00001 2.12007 R29 2.11897 0.00000 -0.00003 0.00003 0.00000 2.11897 R30 2.89871 0.00001 0.00004 0.00000 0.00005 2.89876 R31 2.11881 -0.00002 -0.00003 -0.00002 -0.00005 2.11876 R32 2.12131 0.00001 0.00001 0.00002 0.00003 2.12134 R33 2.87368 -0.00001 -0.00003 0.00002 0.00000 2.87367 R34 2.12002 0.00000 -0.00002 0.00002 0.00000 2.12003 R35 2.12348 -0.00001 -0.00004 -0.00002 -0.00006 2.12343 R36 2.87013 0.00004 0.00013 0.00002 0.00015 2.87028 R37 2.12254 -0.00003 -0.00013 -0.00002 -0.00015 2.12238 R38 2.12246 0.00000 -0.00005 0.00003 -0.00002 2.12245 A1 2.08058 -0.00001 -0.00003 -0.00006 -0.00009 2.08049 A2 2.08807 -0.00001 -0.00007 -0.00006 -0.00013 2.08794 A3 1.77621 0.00000 -0.00048 -0.00015 -0.00063 1.77557 A4 2.08671 0.00003 0.00014 0.00013 0.00027 2.08698 A5 1.68950 0.00001 0.00023 0.00006 0.00029 1.68979 A6 2.09327 0.00000 0.00000 0.00000 0.00000 2.09326 A7 2.09418 -0.00001 -0.00004 -0.00001 -0.00005 2.09414 A8 2.08755 0.00001 0.00005 0.00002 0.00007 2.08761 A9 2.09231 0.00000 -0.00002 0.00001 -0.00001 2.09230 A10 2.08765 0.00000 0.00005 -0.00001 0.00004 2.08770 A11 2.09393 0.00000 -0.00003 0.00001 -0.00002 2.09391 A12 2.07960 0.00000 -0.00002 -0.00001 -0.00002 2.07957 A13 2.08835 -0.00001 -0.00011 0.00002 -0.00009 2.08826 A14 2.08134 0.00001 0.00014 0.00003 0.00017 2.08151 A15 2.09343 0.00000 -0.00002 0.00001 -0.00001 2.09342 A16 2.09092 0.00000 -0.00002 0.00004 0.00002 2.09094 A17 1.34211 0.00000 -0.00033 -0.00011 -0.00044 1.34168 A18 2.08960 0.00000 -0.00003 0.00000 -0.00003 2.08957 A19 1.70659 0.00001 -0.00002 0.00024 0.00022 1.70682 A20 1.53854 0.00000 -0.00016 0.00021 0.00006 1.53859 A21 2.09157 0.00002 0.00001 0.00002 0.00003 2.09160 A22 2.09094 -0.00001 -0.00003 0.00003 -0.00001 2.09093 A23 2.09050 -0.00001 0.00003 -0.00007 -0.00004 2.09046 A24 1.32310 -0.00001 -0.00031 -0.00029 -0.00060 1.32250 A25 1.66162 0.00000 0.00078 0.00029 0.00107 1.66269 A26 1.93080 0.00000 0.00001 0.00003 0.00005 1.93084 A27 1.94102 -0.00001 -0.00001 0.00001 0.00000 1.94102 A28 1.91444 0.00000 -0.00002 -0.00006 -0.00008 1.91436 A29 1.87231 0.00000 0.00004 0.00000 0.00003 1.87235 A30 1.90777 0.00001 -0.00003 0.00004 0.00000 1.90777 A31 1.89659 0.00000 0.00001 -0.00001 0.00000 1.89659 A32 1.88931 0.00000 0.00005 -0.00001 0.00004 1.88935 A33 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-2.99954 D122 -2.88001 0.00000 -0.00022 -0.00022 -0.00044 -2.88044 D123 -0.74670 0.00000 -0.00008 -0.00026 -0.00034 -0.74704 D124 1.27615 0.00001 0.00025 -0.00021 0.00004 1.27619 D125 -1.04694 0.00001 0.00043 0.00008 0.00052 -1.04642 D126 1.15530 -0.00001 -0.00017 0.00004 -0.00013 1.15517 D127 -3.09323 0.00000 0.00011 0.00009 0.00020 -3.09303 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.247788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 6 19:22:10 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049456 -3.256589 -0.209995 2 6 0 1.304059 -3.102782 0.400446 3 6 0 1.967745 -1.879655 0.327250 4 6 0 1.373802 -0.800665 -0.347440 5 6 0 0.243891 -1.033261 -1.149000 6 6 0 -0.413732 -2.260174 -1.084972 7 1 0 1.695356 -3.883205 1.029439 8 1 0 2.865985 -1.726861 0.899946 9 1 0 -0.191172 -0.223374 -1.707794 10 1 0 -1.351306 -2.391105 -1.596106 11 6 0 -0.889813 -4.268322 0.301603 12 1 0 -0.340580 -5.068677 0.865237 13 1 0 -1.442273 -4.770226 -0.536587 14 6 0 -1.909711 -3.602340 1.231916 15 1 0 -2.685801 -3.096609 0.598187 16 1 0 -2.428442 -4.416575 1.803365 17 6 0 -1.333504 -2.593860 2.218063 18 1 0 -0.225013 -2.737273 2.313547 19 1 0 -1.774799 -2.783924 3.232568 20 6 0 -1.626666 -1.155826 1.823844 21 1 0 -1.337263 -0.995750 0.751304 22 1 0 -2.735894 -0.991605 1.893886 23 6 0 1.700384 0.579165 0.054270 24 1 0 1.719505 1.267398 -0.831514 25 1 0 2.707396 0.630533 0.544800 26 6 0 0.624388 1.065082 1.033629 27 1 0 0.867581 2.120471 1.323623 28 1 0 -0.357922 1.087350 0.490744 29 6 0 0.495139 0.214822 2.287753 30 1 0 1.062401 -0.746236 2.172978 31 1 0 0.971879 0.767599 3.142030 32 6 0 -0.933322 -0.115829 2.684224 33 1 0 -0.927923 -0.471657 3.749469 34 1 0 -1.539885 0.828965 2.653966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403682 0.000000 3 C 2.421655 1.393513 0.000000 4 C 2.793625 2.421557 1.404348 0.000000 5 C 2.421306 2.794218 2.422265 1.404741 0.000000 6 C 1.404625 2.422243 2.794745 2.422684 1.393515 7 H 2.153563 1.076014 2.140439 3.391348 3.869693 8 H 3.391883 2.140625 1.076179 2.154164 3.399211 9 H 3.391415 3.869287 3.397881 2.152434 1.075848 10 H 2.152324 3.397597 3.870010 3.393358 2.142031 11 C 1.472265 2.486228 3.724517 4.191641 3.722252 12 H 2.142875 2.604920 3.973368 4.756639 4.547894 13 H 2.150120 3.346750 4.553003 4.870674 4.145251 14 C 2.457028 3.356966 4.338287 4.596217 4.111804 15 H 2.856638 3.994762 4.817663 4.758775 3.986623 16 H 3.396935 4.198309 5.285957 5.670787 5.225384 17 C 2.871803 3.243374 3.870854 4.138461 4.032463 18 H 2.591001 2.476210 3.080434 3.658895 3.887514 19 H 3.924610 4.195469 4.823403 5.163668 5.132064 20 C 3.370325 3.795504 3.960241 3.720675 3.514514 21 H 2.821078 3.396950 3.447345 2.931753 2.472370 22 H 4.161086 4.796733 5.036586 4.685040 4.259109 23 C 4.184305 3.719361 2.488332 1.473757 2.483777 24 H 4.862284 4.559473 3.362781 2.151912 2.751593 25 H 4.769075 3.990970 2.625920 2.150092 3.421407 26 C 4.533650 4.270124 3.312861 2.439259 3.051506 27 H 5.651025 5.322137 4.266629 3.403197 4.055721 28 H 4.418914 4.508608 3.773404 2.695556 2.747350 29 C 4.299776 3.901638 3.224744 2.957619 3.664985 30 H 3.606451 2.958645 2.347551 2.540165 3.433348 31 H 5.317990 4.754627 3.990324 3.846738 4.710202 32 C 4.382548 4.375318 4.133110 3.870763 4.113529 33 H 4.938468 4.808380 4.698822 4.710716 5.067894 34 H 5.236413 5.350234 5.005366 4.489288 4.594812 6 7 8 9 10 6 C 0.000000 7 H 3.399002 0.000000 8 H 3.870513 2.457022 0.000000 9 H 2.141494 4.944269 4.290337 0.000000 10 H 1.075846 4.289755 4.945406 2.461187 0.000000 11 C 2.486343 2.713146 4.574173 4.570272 2.708914 12 H 3.419994 2.361640 4.631522 5.488148 3.774807 13 H 2.767487 3.617176 5.466881 4.859099 2.605968 14 C 3.067138 3.621656 5.141488 4.797154 3.126758 15 H 2.948720 4.472052 5.726220 4.449292 2.663369 16 H 4.129360 4.229558 6.006804 5.909023 4.101116 17 C 3.444905 3.499890 4.486071 4.726149 3.819595 18 H 3.437030 2.578743 3.545909 4.742575 4.083351 19 H 4.557190 4.254900 5.300508 5.785453 4.863101 20 C 3.339462 4.370985 4.622076 3.924611 3.646614 21 H 2.413212 4.196610 4.268948 2.820860 2.730851 22 H 3.984382 5.361399 5.736686 4.476369 4.006959 23 C 3.718764 4.567683 2.718741 2.706829 4.567171 24 H 4.130218 5.476535 3.643893 2.577005 4.837264 25 H 4.555632 4.651122 2.389265 3.768957 5.494255 26 C 4.077192 5.062858 3.582956 3.136982 4.771174 27 H 5.160731 6.067608 4.356040 3.975431 5.813999 28 H 3.700259 5.404865 4.298931 2.565028 4.176291 29 C 4.280996 4.451708 3.364083 4.077675 5.028377 30 H 3.883969 3.398365 2.415606 4.111595 4.768392 31 H 5.380973 5.159112 3.851871 5.084831 6.150165 32 C 4.367497 4.882764 4.495977 4.455577 4.865471 33 H 5.180252 5.091052 4.908060 5.512365 5.695498 34 H 4.979022 5.942257 5.387070 4.685231 5.335496 11 12 13 14 15 11 C 0.000000 12 H 1.122456 0.000000 13 H 1.122355 1.807736 0.000000 14 C 1.532713 2.178709 2.170267 0.000000 15 H 2.164820 3.075781 2.373830 1.122360 0.000000 16 H 2.155144 2.380019 2.563781 1.121880 1.805824 17 C 2.583313 2.990110 3.512335 1.523657 2.169208 18 H 2.614191 2.747072 3.706465 2.180934 3.021102 19 H 3.402528 3.589059 4.273465 2.165783 2.804935 20 C 3.542288 4.228871 4.320824 2.532968 2.527972 21 H 3.333493 4.194651 3.989531 2.711641 2.501121 22 H 4.084147 4.839232 4.675321 2.817218 2.472324 23 C 5.501675 6.059812 6.232286 5.648418 5.748546 24 H 6.223881 6.875228 6.821783 6.414305 6.363594 25 H 6.082586 6.471000 6.896184 6.301351 6.555991 26 C 5.592304 6.211483 6.386508 5.314678 5.335413 27 H 6.704449 7.304356 7.501833 6.361786 6.353794 28 H 5.385342 6.167432 6.045033 4.995056 4.789163 29 C 5.095240 5.535101 6.048237 4.633446 4.892708 30 H 4.440527 4.728852 5.459636 4.228047 4.696088 31 H 6.074078 6.400660 7.073037 5.572114 5.897615 32 C 4.787690 5.309497 5.682963 3.901063 4.038289 33 H 5.128733 5.458604 6.092005 4.135596 4.462184 34 H 5.651419 6.278540 6.445160 4.668561 4.577060 16 17 18 19 20 16 H 0.000000 17 C 2.166369 0.000000 18 H 2.816991 1.121800 0.000000 19 H 2.266147 1.122536 1.802391 0.000000 20 C 3.357939 1.519637 2.169197 2.158044 0.000000 21 H 3.741597 2.169182 2.590484 3.089608 1.122372 22 H 3.439933 2.153836 3.086745 2.434786 1.123504 23 C 6.712970 4.894341 4.450871 5.786955 4.148596 24 H 7.513694 5.790518 5.450684 6.718641 4.911191 25 H 7.309865 5.433728 4.803084 6.242812 4.859128 26 C 6.321458 4.315563 4.100924 5.040464 3.259466 27 H 7.336681 5.279178 5.076553 5.888916 4.147964 28 H 6.025216 4.181711 4.238870 4.950950 2.901501 29 C 5.498345 3.352236 3.038774 3.877857 2.568257 30 H 5.078779 3.025907 2.375169 3.650289 2.742397 31 H 6.342702 4.179463 3.795136 4.490629 3.491362 32 C 4.637641 2.553055 2.740634 2.850877 1.517423 33 H 4.647715 2.648291 2.772899 2.516140 2.159713 34 H 5.387833 3.456636 3.816127 3.666460 2.153144 21 22 23 24 25 21 H 0.000000 22 H 1.806011 0.000000 23 C 3.491921 5.052926 0.000000 24 H 4.119586 5.690473 1.121892 0.000000 25 H 4.364254 5.837874 1.121309 1.809907 0.000000 26 C 2.859163 4.032555 1.533957 2.172319 2.183279 27 H 3.860015 4.795336 2.163432 2.469438 2.492268 28 H 2.316529 3.456242 2.164575 2.469107 3.099642 29 C 2.680272 3.471335 2.563944 3.512380 2.846891 30 H 2.800322 3.816431 2.579270 3.676068 2.693040 31 H 3.762593 4.289550 3.178127 4.074039 3.126726 32 C 2.161853 2.154270 3.786302 4.616408 4.288242 33 H 3.071030 2.642403 4.654753 5.569434 4.969937 34 H 2.644005 2.307083 4.161750 4.792120 4.746299 26 27 28 29 30 26 C 0.000000 27 H 1.121198 0.000000 28 H 1.122566 1.806345 0.000000 29 C 1.520682 2.167892 2.172156 0.000000 30 H 2.184225 2.996225 2.865182 1.121870 0.000000 31 H 2.157452 2.268864 2.983275 1.123669 1.799709 32 C 2.558412 3.177345 2.567115 1.518888 2.154460 33 H 3.485258 3.978403 3.657143 2.152434 2.553842 34 H 2.713913 3.038699 2.478574 2.156990 3.079691 31 32 33 34 31 H 0.000000 32 C 2.149377 0.000000 33 H 2.348187 1.123117 0.000000 34 H 2.559478 1.123151 1.807275 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9800063 0.6976775 0.5052652 Leave Link 202 at Thu May 6 19:22:10 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 6 19:22:10 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 444.522385740 ECS= 5.716481364 EG= 0.599157566 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.838024670 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.8460539125 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 6 19:22:10 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Thu May 6 19:22:11 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 19:22:11 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 6 19:22:11 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.111189388907178E-01 DIIS: error= 6.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.111189388907178E-01 IErMin= 1 ErrMin= 6.06D-05 ErrMax= 6.06D-05 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.15D-05 MaxDP=1.47D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.111196989316795E-01 Delta-E= -0.000000760041 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.111196989316795E-01 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D+00 0.160D+01 Coeff: -0.603D+00 0.160D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=1.08D-04 DE=-7.60D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.111198881661494E-01 Delta-E= -0.000000189234 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.111198881661494E-01 IErMin= 3 ErrMin= 4.74D-06 ErrMax= 4.74D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D+00-0.697D+00 0.147D+01 Coeff: 0.225D+00-0.697D+00 0.147D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.50D-05 DE=-1.89D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.111198959120884E-01 Delta-E= -0.000000007746 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.111198959120884E-01 IErMin= 4 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 7.84D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D+00 0.423D+00-0.101D+01 0.172D+01 Coeff: -0.133D+00 0.423D+00-0.101D+01 0.172D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=1.15D-05 DE=-7.75D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.111198968824056E-01 Delta-E= -0.000000000970 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.111198968824056E-01 IErMin= 5 ErrMin= 4.67D-07 ErrMax= 4.67D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 7.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-01-0.125D+00 0.330D+00-0.932D+00 0.169D+01 Coeff: 0.389D-01-0.125D+00 0.330D+00-0.932D+00 0.169D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=5.94D-06 DE=-9.70D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.111198971252406E-01 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.111198971252406E-01 IErMin= 6 ErrMin= 2.10D-07 ErrMax= 2.10D-07 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-03-0.523D-03 0.852D-03 0.859D-01-0.679D+00 0.159D+01 Coeff: 0.328D-03-0.523D-03 0.852D-03 0.859D-01-0.679D+00 0.159D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=3.01D-06 DE=-2.43D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.111198971726481E-01 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.111198971726481E-01 IErMin= 7 ErrMin= 5.21D-08 ErrMax= 5.21D-08 EMaxC= 1.00D-01 BMatC= 4.47D-13 BMatP= 3.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.903D-03 0.451D-04 0.203D-01-0.336D-02-0.351D+00 Coeff-Com: 0.133D+01 Coeff: 0.323D-03-0.903D-03 0.451D-04 0.203D-01-0.336D-02-0.351D+00 Coeff: 0.133D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=6.01D-08 MaxDP=8.87D-07 DE=-4.74D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.111198971776503E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.111198971776503E-01 IErMin= 8 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 3.04D-14 BMatP= 4.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.691D-03-0.119D-02-0.199D-02 0.884D-02 0.185D-01 Coeff-Com: -0.291D+00 0.127D+01 Coeff: -0.241D-03 0.691D-03-0.119D-02-0.199D-02 0.884D-02 0.185D-01 Coeff: -0.291D+00 0.127D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.64D-07 DE=-5.00D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.111198971762860E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.46D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin=-0.111198971776503E-01 IErMin= 9 ErrMin= 3.46D-09 ErrMax= 3.46D-09 EMaxC= 1.00D-01 BMatC= 1.61D-15 BMatP= 3.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-04-0.953D-04 0.449D-04 0.115D-02-0.364D-02-0.230D-03 Coeff-Com: 0.536D-01-0.354D+00 0.130D+01 Coeff: 0.388D-04-0.953D-04 0.449D-04 0.115D-02-0.364D-02-0.230D-03 Coeff: 0.536D-01-0.354D+00 0.130D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.00D-09 MaxDP=2.48D-08 DE= 1.36D-12 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=2.00D-09 MaxDP=2.48D-08 DE= 1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.111198971763E-01 A.U. after 10 cycles Convg = 0.2002D-08 -V/T = 0.9998 KE=-5.244218922414D+01 PE=-9.497212790792D+02 EE= 4.753062944937D+02 Leave Link 502 at Thu May 6 19:22:11 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 19:22:11 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 6 19:22:12 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 6 19:22:12 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.83524602D-01 1.05805924D-01 2.45481453D-01 Cartesian Forces: Max 0.015987902 RMS 0.005697599 Leave Link 716 at Thu May 6 19:22:12 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 6 19:22:12 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.3545781961 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Thu May 6 19:22:12 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.020D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 6 19:22:13 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 19:22:13 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 6 19:22:13 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 6 19:22:15 2010, MaxMem= 117964800 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.759361 ITN= 1 MaxIt= 64 E= -230.7593606574 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7593608805 DE=-2.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7593609103 DE=-2.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7593609166 DE=-6.33D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7593609183 ( 1) 0.9350966 ( 3)-0.1633933 ( 31)-0.1486173 ( 17)-0.1400063 ( 13) 0.1179481 ( 36) 0.1154265 ( 64)-0.1139715 ( 60)-0.0424345 ( 29)-0.0411770 ( 101)-0.0406221 ( 42)-0.0353376 ( 69)-0.0350478 ( 67) 0.0349520 ( 40)-0.0332810 ( 11)-0.0314881 ( 78) 0.0313313 ( 14)-0.0305189 ( 105) 0.0280825 ( 142)-0.0268121 ( 135) 0.0153627 ( 171) 0.0148944 ( 57) 0.0143885 ( 53) 0.0140982 ( 160)-0.0130619 ( 50)-0.0119027 ( 51)-0.0115720 ( 91) 0.0113457 ( 84) 0.0109720 ( 145) 0.0109699 ( 116)-0.0104327 ( 163) 0.0103346 ( 98) 0.0098587 ( 133) 0.0087736 ( 110) 0.0082406 ( 131) 0.0079039 ( 122) 0.0073435 ( 146) 0.0071267 ( 126)-0.0066503 ( 93) 0.0066424 ( 55) 0.0064891 ( 46) 0.0062757 ( 82) 0.0061677 ( 121)-0.0061325 ( 175)-0.0052286 ( 128) 0.0041181 ( 119) 0.0037509 ( 158) 0.0017657 ( 162) 0.0017165 ( 70) 0.0007424 ( 71)-0.0007141 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195659D+01 2 -0.382997D-06 0.189620D+01 3 -0.335143D-07 -0.127366D-07 0.188660D+01 4 -0.181554D-05 -0.173362D-06 0.464844D-06 0.114727D+00 5 0.117576D-05 0.228793D-06 0.166981D-05 0.155161D-07 0.104854D+00 6 0.127633D-06 0.796219D-07 -0.924288D-07 -0.648053D-07 -0.389405D-06 6 6 0.410291D-01 MCSCF converged. Leave Link 510 at Thu May 6 19:22:30 2010, MaxMem= 117964800 cpu: 15.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 19:22:30 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434631 TIMES. Leave Link 702 at Thu May 6 19:22:34 2010, MaxMem= 117964800 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 877951 KCalc= 0 KAssym= 606908 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 6 19:22:46 2010, MaxMem= 117964800 cpu: 12.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.25272458D-01 7.29974235D-02 1.87058777D-01 Cartesian Forces: Max 0.016065326 RMS 0.003866960 Leave Link 716 at Thu May 6 19:22:46 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 6 19:22:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.010707402 ECS= 2.331105461 EG= 0.203450145 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.545263008 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 119.8296848424 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 6 19:22:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 6 19:22:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 19:22:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 6 19:22:47 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.520320377281678E-01 DIIS: error= 4.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.520320377281678E-01 IErMin= 1 ErrMin= 4.59D-05 ErrMax= 4.59D-05 EMaxC= 1.00D-01 BMatC= 6.52D-08 BMatP= 6.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.82D-05 MaxDP=1.25D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.520317638136873E-01 Delta-E= -0.000000273914 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.520317638136873E-01 IErMin= 2 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 6.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D+00 0.166D+01 Coeff: -0.662D+00 0.166D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=9.80D-05 DE=-2.74D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.520316804217487E-01 Delta-E= -0.000000083392 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.520316804217487E-01 IErMin= 3 ErrMin= 4.09D-06 ErrMax= 4.09D-06 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D+00-0.842D+00 0.156D+01 Coeff: 0.285D+00-0.842D+00 0.156D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=2.59D-05 DE=-8.34D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.520316754871288E-01 Delta-E= -0.000000004935 Rises=F Damp=F DIIS: error= 9.70D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.520316754871288E-01 IErMin= 4 ErrMin= 9.70D-07 ErrMax= 9.70D-07 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 5.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D+00 0.716D+00-0.144D+01 0.197D+01 Coeff: -0.239D+00 0.716D+00-0.144D+01 0.197D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.07D-05 DE=-4.93D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.520316747458764E-01 Delta-E= -0.000000000741 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.520316747458764E-01 IErMin= 5 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 8.72D-12 BMatP= 5.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00-0.388D+00 0.809D+00-0.148D+01 0.193D+01 Coeff: 0.128D+00-0.388D+00 0.809D+00-0.148D+01 0.193D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=5.57D-06 DE=-7.41D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.520316745987799E-01 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.520316745987799E-01 IErMin= 6 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 7.13D-13 BMatP= 8.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-02 0.147D-01-0.350D-01 0.162D+00-0.577D+00 0.144D+01 Coeff: -0.470D-02 0.147D-01-0.350D-01 0.162D+00-0.577D+00 0.144D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=1.49D-06 DE=-1.47D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.520316745897702E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.520316745897702E-01 IErMin= 7 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 3.68D-14 BMatP= 7.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.604D-02-0.113D-01-0.149D-01 0.153D+00-0.578D+00 Coeff-Com: 0.145D+01 Coeff: -0.207D-02 0.604D-02-0.113D-01-0.149D-01 0.153D+00-0.578D+00 Coeff: 0.145D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=2.05D-07 DE=-9.01D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.520316745893723E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.57D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.520316745893723E-01 IErMin= 8 ErrMin= 3.57D-09 ErrMax= 3.57D-09 EMaxC= 1.00D-01 BMatC= 1.52D-15 BMatP= 3.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.306D-02 0.590D-02 0.189D-02-0.489D-01 0.200D+00 Coeff-Com: -0.599D+00 0.144D+01 Coeff: 0.104D-02-0.306D-02 0.590D-02 0.189D-02-0.489D-01 0.200D+00 Coeff: -0.599D+00 0.144D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=2.65D-08 DE=-3.98D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=5.42D-09 MaxDP=2.65D-08 DE=-3.98D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.520316745894E-01 A.U. after 9 cycles Convg = 0.5421D-08 -V/T = 1.0028 KE=-1.882931838700D+01 PE=-1.999147492906D+02 EE= 9.896641450982D+01 Leave Link 502 at Thu May 6 19:22:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 19:22:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 6 19:22:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 6 19:22:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.44620179D-01 8.67751632D-02 2.17562986D-01 Cartesian Forces: Max 0.031396524 RMS 0.008339120 Leave Link 716 at Thu May 6 19:22:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.052031674589 ONIOM: gridpoint 2 method: high system: model energy: -230.759360918307 ONIOM: gridpoint 3 method: low system: real energy: -0.011119897176 ONIOM: extrapolated energy = -230.822512490073 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-1.64176881D-01 9.20281845D-02 2.14977244D-01 ONIOM: Dipole moment (Debye): X= -0.4173 Y= 0.2339 Z= 0.5464 Tot= 0.7262 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 6 19:22:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.64176881D-01 9.20281845D-02 2.14977244D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072840 0.000021719 -0.000041343 2 6 0.000032631 0.000022422 0.000011138 3 6 -0.000003851 -0.000029371 0.000010898 4 6 -0.000033267 0.000011468 -0.000030107 5 6 0.000026727 0.000029621 0.000032771 6 6 0.000018497 -0.000061335 0.000021261 7 1 -0.000002898 -0.000001551 -0.000001768 8 1 0.000000302 0.000002796 -0.000001665 9 1 -0.000001301 -0.000001128 -0.000001846 10 1 0.000000057 0.000005093 0.000001689 11 6 0.000023045 0.000011223 -0.000002596 12 1 0.000005879 -0.000000800 0.000000664 13 1 0.000001115 0.000000087 0.000001568 14 6 -0.000006147 0.000006733 0.000006634 15 1 0.000000961 0.000001795 0.000002268 16 1 -0.000002790 0.000000433 -0.000002842 17 6 -0.000001296 -0.000016916 0.000001104 18 1 0.000000696 -0.000002299 0.000001754 19 1 0.000004535 0.000002394 0.000001106 20 6 0.000003078 -0.000016863 -0.000011061 21 1 -0.000009491 0.000007152 -0.000009857 22 1 -0.000005734 0.000001763 -0.000005372 23 6 0.000010991 -0.000011299 0.000002102 24 1 0.000001083 0.000001201 -0.000000464 25 1 -0.000001005 -0.000002254 -0.000002812 26 6 -0.000005272 0.000002923 0.000006092 27 1 -0.000002213 -0.000001611 -0.000000862 28 1 -0.000002286 -0.000001138 0.000000803 29 6 0.000004265 0.000011130 0.000001205 30 1 -0.000000049 0.000000236 -0.000000771 31 1 0.000002513 -0.000002023 0.000000665 32 6 0.000008961 0.000006186 0.000016397 33 1 0.000004041 0.000000819 -0.000000885 34 1 0.000001066 0.000001395 -0.000005869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072840 RMS 0.000014838 Leave Link 716 at Thu May 6 19:22:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044565 RMS 0.000005473 Search for a local minimum. Step number 46 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54732D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 DE= -2.22D-07 DEPred=-1.25D-07 R= 1.78D+00 Trust test= 1.78D+00 RLast= 6.78D-03 DXMaxT set to 2.65D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00109 0.00161 0.00360 0.00411 0.00545 Eigenvalues --- 0.00790 0.01253 0.01386 0.01790 0.01869 Eigenvalues --- 0.01988 0.02093 0.02229 0.02293 0.02466 Eigenvalues --- 0.02626 0.02847 0.03159 0.03268 0.03340 Eigenvalues --- 0.03733 0.03948 0.04108 0.04328 0.04425 Eigenvalues --- 0.04726 0.04834 0.04853 0.05026 0.05400 Eigenvalues --- 0.05462 0.05778 0.06066 0.06735 0.07051 Eigenvalues --- 0.07160 0.07804 0.08094 0.08566 0.08731 Eigenvalues --- 0.08762 0.08908 0.09084 0.09394 0.09572 Eigenvalues --- 0.10658 0.11568 0.12171 0.12299 0.12485 Eigenvalues --- 0.12891 0.14038 0.14382 0.15400 0.15767 Eigenvalues --- 0.15944 0.17071 0.17407 0.17784 0.20067 Eigenvalues --- 0.21683 0.25286 0.27435 0.28123 0.30801 Eigenvalues --- 0.31433 0.32791 0.32943 0.34638 0.35501 Eigenvalues --- 0.35714 0.36788 0.36906 0.37098 0.37170 Eigenvalues --- 0.37208 0.37220 0.37235 0.37245 0.37261 Eigenvalues --- 0.37268 0.37376 0.37442 0.37467 0.37609 Eigenvalues --- 0.37670 0.37976 0.38867 0.38960 0.39409 Eigenvalues --- 0.40325 0.42625 0.45159 0.48869 0.50252 Eigenvalues --- 0.55449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.46051924D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03467 0.11386 -0.31886 0.13458 0.03574 Iteration 1 RMS(Cart)= 0.00007292 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65257 0.00002 0.00004 0.00006 0.00009 2.65267 R2 2.65436 -0.00004 -0.00010 -0.00005 -0.00015 2.65421 R3 2.78218 -0.00002 -0.00002 -0.00003 -0.00005 2.78213 R4 5.33106 -0.00001 0.00017 -0.00010 0.00007 5.33113 R5 2.63336 -0.00002 -0.00004 -0.00005 -0.00008 2.63327 R6 2.03337 0.00000 0.00000 0.00000 0.00000 2.03337 R7 2.65383 0.00001 0.00004 0.00003 0.00006 2.65389 R8 2.03368 0.00000 0.00000 0.00000 0.00000 2.03368 R9 2.65458 -0.00003 -0.00005 -0.00005 -0.00010 2.65448 R10 2.78500 0.00000 0.00000 -0.00002 -0.00002 2.78497 R11 2.63336 0.00002 0.00003 0.00006 0.00009 2.63345 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 8.68294 0.00000 -0.00023 -0.00015 -0.00038 8.68256 R14 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R15 4.56031 0.00000 -0.00002 0.00010 0.00008 4.56039 R16 2.12114 0.00000 0.00001 0.00000 0.00001 2.12115 R17 2.12094 0.00000 0.00000 -0.00001 -0.00001 2.12094 R18 2.89641 0.00001 0.00002 -0.00001 0.00001 2.89642 R19 2.12095 0.00000 0.00000 0.00000 -0.00001 2.12095 R20 2.12005 0.00000 -0.00001 0.00000 -0.00001 2.12003 R21 2.87930 -0.00001 0.00000 -0.00002 -0.00002 2.87928 R22 2.11990 0.00000 0.00001 -0.00001 0.00000 2.11990 R23 2.12129 0.00000 0.00000 0.00000 -0.00001 2.12128 R24 2.87170 0.00001 0.00000 0.00001 0.00001 2.87170 R25 2.12098 0.00000 0.00001 -0.00001 0.00000 2.12098 R26 2.12311 0.00001 -0.00001 0.00002 0.00001 2.12313 R27 2.86751 0.00002 0.00005 0.00005 0.00010 2.86761 R28 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 R29 2.11897 0.00000 -0.00001 -0.00001 -0.00001 2.11895 R30 2.89876 0.00001 0.00001 0.00002 0.00002 2.89878 R31 2.11876 0.00000 -0.00002 0.00001 -0.00001 2.11875 R32 2.12134 0.00000 0.00001 0.00000 0.00001 2.12135 R33 2.87367 -0.00001 -0.00002 0.00002 -0.00001 2.87367 R34 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 R35 2.12343 0.00000 -0.00001 0.00001 0.00000 2.12342 R36 2.87028 0.00000 0.00003 -0.00001 0.00002 2.87030 R37 2.12238 0.00000 -0.00004 0.00001 -0.00003 2.12235 R38 2.12245 0.00000 0.00000 0.00000 -0.00001 2.12244 A1 2.08049 0.00000 0.00001 -0.00002 -0.00001 2.08047 A2 2.08794 -0.00001 -0.00002 -0.00007 -0.00009 2.08785 A3 1.77557 0.00000 0.00007 -0.00006 0.00001 1.77558 A4 2.08698 0.00001 0.00002 0.00009 0.00011 2.08709 A5 1.68979 0.00001 0.00003 0.00001 0.00004 1.68983 A6 2.09326 0.00000 -0.00001 0.00001 0.00001 2.09327 A7 2.09414 0.00000 -0.00001 -0.00002 -0.00003 2.09410 A8 2.08761 0.00000 0.00002 0.00001 0.00003 2.08764 A9 2.09230 0.00000 -0.00001 0.00000 -0.00001 2.09229 A10 2.08770 0.00000 0.00002 0.00002 0.00004 2.08773 A11 2.09391 0.00000 -0.00001 -0.00002 -0.00003 2.09389 A12 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A13 2.08826 0.00000 -0.00003 -0.00004 -0.00007 2.08820 A14 2.08151 0.00001 0.00003 0.00003 0.00006 2.08158 A15 2.09342 0.00000 0.00000 0.00001 0.00000 2.09342 A16 2.09094 0.00000 0.00000 0.00002 0.00002 2.09096 A17 1.34168 0.00000 0.00006 -0.00001 0.00004 1.34172 A18 2.08957 0.00000 -0.00002 -0.00001 -0.00003 2.08954 A19 1.70682 0.00000 0.00001 0.00002 0.00003 1.70684 A20 1.53859 0.00000 -0.00018 0.00011 -0.00006 1.53853 A21 2.09160 0.00000 0.00000 0.00001 0.00001 2.09161 A22 2.09093 0.00000 0.00000 0.00002 0.00002 2.09095 A23 2.09046 0.00000 0.00000 -0.00003 -0.00004 2.09042 A24 1.32250 -0.00001 -0.00005 0.00002 -0.00004 1.32246 A25 1.66269 0.00000 -0.00006 0.00000 -0.00005 1.66264 A26 1.93084 0.00000 -0.00002 -0.00001 -0.00003 1.93082 A27 1.94102 0.00000 0.00000 0.00002 0.00001 1.94104 A28 1.91436 0.00000 -0.00001 -0.00001 -0.00002 1.91434 A29 1.87235 0.00000 0.00001 0.00000 0.00001 1.87236 A30 1.90777 0.00000 0.00001 0.00000 0.00001 1.90778 A31 1.89659 0.00000 0.00002 0.00000 0.00001 1.89660 A32 1.88935 0.00000 0.00003 -0.00002 0.00001 1.88936 A33 1.87705 0.00000 0.00002 0.00001 0.00003 1.87708 A34 2.01396 0.00000 -0.00011 0.00003 -0.00008 2.01388 A35 1.87017 0.00000 0.00000 0.00000 -0.00001 1.87016 A36 1.90573 0.00000 0.00001 -0.00002 -0.00001 1.90572 A37 1.90240 0.00000 0.00005 0.00001 0.00006 1.90246 A38 1.92214 0.00000 -0.00004 0.00004 0.00000 1.92214 A39 1.90096 0.00000 0.00007 -0.00001 0.00006 1.90102 A40 1.96653 0.00000 -0.00003 -0.00002 -0.00005 1.96648 A41 1.86491 0.00000 -0.00002 -0.00001 -0.00003 1.86487 A42 1.91101 0.00000 0.00002 0.00001 0.00003 1.91104 A43 1.89530 0.00000 0.00000 0.00000 0.00000 1.89529 A44 1.91041 0.00000 0.00008 0.00002 0.00011 1.91051 A45 1.88874 0.00000 0.00003 -0.00002 0.00000 1.88874 A46 1.99690 0.00000 -0.00002 0.00005 0.00003 1.99693 A47 1.86847 0.00000 -0.00007 -0.00003 -0.00010 1.86838 A48 1.90314 0.00000 -0.00001 -0.00003 -0.00004 1.90310 A49 1.89187 0.00000 -0.00001 0.00001 -0.00001 1.89186 A50 1.91567 0.00000 -0.00013 0.00001 -0.00012 1.91555 A51 2.42051 -0.00001 -0.00018 0.00002 -0.00015 2.42036 A52 1.94220 0.00000 0.00000 0.00001 0.00001 1.94222 A53 1.94029 0.00000 0.00000 -0.00001 -0.00002 1.94027 A54 1.89143 0.00000 -0.00001 0.00000 -0.00002 1.89142 A55 1.87757 0.00000 0.00001 -0.00001 0.00000 1.87757 A56 1.89834 0.00000 -0.00002 0.00002 0.00000 1.89834 A57 1.91361 0.00000 0.00003 0.00000 0.00002 1.91364 A58 1.88722 0.00000 0.00001 0.00001 0.00002 1.88724 A59 1.88739 0.00000 -0.00002 0.00000 -0.00001 1.88738 A60 1.99220 0.00000 -0.00001 -0.00002 -0.00002 1.99218 A61 1.87152 0.00000 0.00002 -0.00002 0.00000 1.87152 A62 1.90862 0.00000 -0.00001 0.00003 0.00002 1.90865 A63 1.91299 0.00000 0.00000 -0.00001 -0.00001 1.91299 A64 1.93011 0.00000 -0.00002 0.00000 -0.00002 1.93009 A65 1.89217 0.00000 0.00002 0.00002 0.00004 1.89221 A66 2.00086 0.00000 -0.00003 0.00000 -0.00003 2.00083 A67 1.85946 0.00000 0.00000 0.00000 -0.00001 1.85946 A68 1.89205 0.00000 0.00001 -0.00003 -0.00002 1.89203 A69 1.88353 0.00000 0.00002 0.00001 0.00004 1.88356 A70 2.01631 0.00000 -0.00009 0.00009 0.00000 2.01631 A71 1.89953 0.00000 0.00003 0.00001 0.00004 1.89957 A72 1.89072 0.00000 -0.00005 -0.00004 -0.00009 1.89064 A73 1.88812 0.00000 0.00003 -0.00002 0.00001 1.88813 A74 1.89415 0.00000 0.00001 -0.00004 -0.00003 1.89412 A75 1.86989 0.00000 0.00008 0.00000 0.00007 1.86997 A76 1.01421 0.00000 0.00009 0.00006 0.00015 1.01436 D1 0.19717 0.00000 0.00004 -0.00001 0.00003 0.19720 D2 -3.08196 0.00000 0.00007 -0.00001 0.00006 -3.08190 D3 -2.69244 0.00000 0.00001 -0.00001 0.00000 -2.69244 D4 0.31162 0.00000 0.00004 -0.00001 0.00002 0.31165 D5 -0.86109 0.00000 0.00008 -0.00006 0.00002 -0.86107 D6 2.14297 0.00000 0.00011 -0.00006 0.00005 2.14302 D7 -0.20664 0.00000 -0.00005 0.00000 -0.00005 -0.20669 D8 3.08827 0.00000 -0.00004 0.00006 0.00002 3.08829 D9 2.68310 0.00000 -0.00002 -0.00002 -0.00004 2.68306 D10 -0.30517 0.00000 -0.00001 0.00004 0.00002 -0.30515 D11 -0.39206 0.00000 0.00021 -0.00008 0.00014 -0.39192 D12 -2.47096 0.00000 0.00021 -0.00008 0.00013 -2.47083 D13 1.71380 0.00000 0.00020 -0.00009 0.00012 1.71392 D14 3.00247 0.00000 0.00018 -0.00006 0.00012 3.00258 D15 0.92356 0.00000 0.00018 -0.00007 0.00011 0.92368 D16 -1.17486 0.00000 0.00017 -0.00007 0.00010 -1.17476 D17 -2.27133 0.00000 0.00012 0.00001 0.00013 -2.27121 D18 1.93295 0.00000 0.00012 0.00000 0.00012 1.93307 D19 -0.16547 0.00000 0.00011 0.00000 0.00011 -0.16536 D20 -1.30929 0.00000 -0.00007 0.00010 0.00002 -1.30926 D21 0.82410 -0.00001 -0.00007 0.00001 -0.00006 0.82404 D22 0.00965 0.00000 0.00000 -0.00003 -0.00003 0.00962 D23 3.00527 0.00000 0.00002 -0.00001 0.00002 3.00529 D24 -2.99493 0.00000 -0.00003 -0.00002 -0.00005 -2.99498 D25 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D26 -0.20677 0.00000 -0.00003 0.00007 0.00004 -0.20673 D27 2.65638 0.00000 -0.00002 0.00004 0.00002 2.65640 D28 3.08131 0.00000 -0.00005 0.00004 -0.00001 3.08130 D29 -0.33873 0.00000 -0.00004 0.00002 -0.00003 -0.33875 D30 0.19723 0.00000 0.00003 -0.00008 -0.00005 0.19718 D31 -3.09055 0.00000 -0.00011 0.00005 -0.00006 -3.09060 D32 1.79437 0.00000 0.00007 -0.00007 0.00000 1.79437 D33 -2.66701 0.00000 0.00003 -0.00004 -0.00002 -2.66702 D34 0.32841 0.00000 -0.00011 0.00009 -0.00002 0.32838 D35 -1.06986 0.00000 0.00007 -0.00003 0.00004 -1.06982 D36 2.53190 0.00000 -0.00006 0.00000 -0.00007 2.53184 D37 0.43938 0.00000 -0.00007 0.00001 -0.00006 0.43932 D38 -1.66479 0.00000 -0.00010 0.00003 -0.00007 -1.66486 D39 -0.88845 0.00000 -0.00006 -0.00003 -0.00009 -0.88854 D40 -2.98097 0.00000 -0.00007 -0.00002 -0.00008 -2.98105 D41 1.19805 0.00000 -0.00009 0.00000 -0.00009 1.19795 D42 0.00939 0.00000 0.00001 0.00005 0.00006 0.00945 D43 2.99771 0.00000 0.00001 -0.00001 0.00000 2.99771 D44 1.46289 0.00001 0.00010 -0.00003 0.00008 1.46297 D45 -2.98614 0.00000 0.00015 -0.00009 0.00006 -2.98608 D46 0.00218 0.00000 0.00014 -0.00014 0.00000 0.00218 D47 -1.53263 0.00000 0.00024 -0.00016 0.00007 -1.53256 D48 -1.37461 0.00000 -0.00006 0.00005 0.00000 -1.37461 D49 1.61371 0.00000 -0.00006 0.00000 -0.00006 1.61364 D50 0.07889 0.00000 0.00004 -0.00002 0.00001 0.07890 D51 -1.02325 0.00000 -0.00002 0.00006 0.00005 -1.02320 D52 1.05438 0.00000 -0.00002 0.00006 0.00005 1.05442 D53 -3.13869 0.00000 -0.00006 0.00007 0.00001 -3.13869 D54 -2.40895 0.00000 -0.00001 0.00011 0.00010 -2.40885 D55 1.79009 0.00001 -0.00002 0.00014 0.00012 1.79021 D56 1.37928 0.00000 -0.00018 -0.00005 -0.00023 1.37905 D57 -2.88864 0.00000 -0.00016 -0.00006 -0.00022 -2.88886 D58 -0.76155 -0.00001 -0.00015 -0.00002 -0.00018 -0.76173 D59 -2.78413 0.00000 -0.00021 -0.00007 -0.00027 -2.78440 D60 -0.76887 0.00000 -0.00018 -0.00008 -0.00026 -0.76913 D61 1.35823 0.00000 -0.00017 -0.00004 -0.00021 1.35801 D62 -0.74597 0.00000 -0.00019 -0.00006 -0.00025 -0.74622 D63 1.26929 0.00000 -0.00016 -0.00008 -0.00024 1.26905 D64 -2.88680 0.00000 -0.00015 -0.00004 -0.00019 -2.88699 D65 -0.30531 0.00000 0.00015 -0.00007 0.00008 -0.30523 D66 -2.34511 0.00000 0.00016 -0.00007 0.00009 -2.34502 D67 1.83390 0.00000 0.00014 -0.00005 0.00009 1.83399 D68 -2.43740 0.00000 0.00018 -0.00005 0.00013 -2.43727 D69 1.80598 0.00000 0.00019 -0.00004 0.00014 1.80612 D70 -0.29819 0.00000 0.00016 -0.00002 0.00014 -0.29805 D71 1.80811 0.00000 0.00015 -0.00004 0.00011 1.80822 D72 -0.23169 0.00000 0.00016 -0.00003 0.00012 -0.23157 D73 -2.33587 0.00000 0.00013 -0.00001 0.00012 -2.33575 D74 -0.87902 0.00000 -0.00006 0.00007 0.00001 -0.87901 D75 1.15156 0.00000 -0.00008 0.00003 -0.00005 1.15151 D76 -3.02069 0.00000 -0.00009 0.00005 -0.00004 -3.02073 D77 1.26643 0.00000 -0.00011 0.00011 0.00000 1.26643 D78 -2.98618 0.00000 -0.00013 0.00007 -0.00006 -2.98624 D79 -0.87524 0.00000 -0.00015 0.00009 -0.00005 -0.87530 D80 -2.98644 0.00000 -0.00012 0.00010 -0.00003 -2.98646 D81 -0.95586 0.00000 -0.00014 0.00006 -0.00008 -0.95594 D82 1.15507 0.00000 -0.00016 0.00008 -0.00008 1.15500 D83 -0.14983 0.00000 0.00002 -0.00003 -0.00001 -0.14983 D84 0.01018 0.00000 0.00002 -0.00010 -0.00008 0.01010 D85 -2.19321 0.00000 -0.00001 0.00000 -0.00001 -2.19322 D86 -2.03320 0.00000 -0.00002 -0.00006 -0.00008 -2.03329 D87 2.04669 0.00000 0.00004 0.00003 0.00007 2.04677 D88 2.20670 0.00000 0.00004 -0.00004 0.00000 2.20670 D89 1.46616 0.00000 -0.00003 0.00000 -0.00004 1.46612 D90 -0.66115 0.00000 -0.00004 -0.00005 -0.00008 -0.66123 D91 -2.68864 0.00000 -0.00012 -0.00003 -0.00015 -2.68878 D92 -0.67945 0.00000 -0.00012 -0.00005 -0.00017 -0.67962 D93 -2.80676 0.00000 -0.00012 -0.00009 -0.00021 -2.80697 D94 1.44894 0.00000 -0.00020 -0.00007 -0.00028 1.44867 D95 -2.70783 0.00000 -0.00003 0.00000 -0.00002 -2.70785 D96 1.44805 0.00000 -0.00003 -0.00004 -0.00007 1.44798 D97 -0.57944 0.00000 -0.00011 -0.00002 -0.00013 -0.57957 D98 -3.12585 0.00000 0.00004 0.00012 0.00016 -3.12569 D99 -1.10473 0.00000 0.00006 0.00011 0.00016 -1.10456 D100 1.02917 0.00000 0.00005 0.00008 0.00013 1.02930 D101 -1.01202 0.00000 0.00002 0.00014 0.00016 -1.01186 D102 1.00909 0.00000 0.00004 0.00013 0.00017 1.00926 D103 -3.14019 0.00000 0.00003 0.00011 0.00014 -3.14006 D104 1.03667 0.00000 0.00003 0.00014 0.00017 1.03685 D105 3.05779 0.00000 0.00005 0.00013 0.00018 3.05797 D106 -1.09149 0.00000 0.00004 0.00010 0.00014 -1.09135 D107 -0.21154 0.00000 -0.00010 0.00004 -0.00007 -0.21161 D108 1.82105 0.00000 -0.00011 0.00005 -0.00006 1.82098 D109 -2.35680 0.00000 -0.00008 0.00008 -0.00001 -2.35680 D110 -2.32790 0.00000 -0.00011 0.00001 -0.00009 -2.32800 D111 -0.29531 0.00000 -0.00011 0.00002 -0.00009 -0.29540 D112 1.81003 0.00000 -0.00009 0.00005 -0.00003 1.81000 D113 1.90827 0.00000 -0.00013 0.00002 -0.00010 1.90817 D114 -2.34232 0.00000 -0.00013 0.00003 -0.00010 -2.34242 D115 -0.23698 0.00000 -0.00011 0.00006 -0.00004 -0.23703 D116 1.29263 0.00000 0.00004 -0.00004 0.00000 1.29263 D117 -2.85715 0.00000 0.00004 0.00002 0.00006 -2.85709 D118 -0.83392 0.00000 0.00015 -0.00001 0.00014 -0.83379 D119 -0.87298 0.00000 0.00007 -0.00001 0.00006 -0.87292 D120 1.26042 0.00000 0.00007 0.00005 0.00012 1.26054 D121 -2.99954 0.00000 0.00019 0.00001 0.00020 -2.99934 D122 -2.88044 0.00000 0.00006 0.00000 0.00006 -2.88038 D123 -0.74704 0.00000 0.00006 0.00006 0.00012 -0.74692 D124 1.27619 0.00000 0.00017 0.00003 0.00020 1.27638 D125 -1.04642 0.00000 0.00008 -0.00003 0.00005 -1.04637 D126 1.15517 0.00000 -0.00005 0.00002 -0.00002 1.15515 D127 -3.09303 0.00000 0.00003 -0.00002 0.00001 -3.09302 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-2.064788D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4046 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4723 -DE/DX = 0.0 ! ! R4 R(1,21) 2.8211 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R6 R(2,7) 1.076 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4043 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0762 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4047 -DE/DX = 0.0 ! ! R10 R(4,23) 1.4738 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R13 R(5,34) 4.5948 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,21) 2.4132 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1225 -DE/DX = 0.0 ! ! R17 R(11,13) 1.1224 -DE/DX = 0.0 ! ! R18 R(11,14) 1.5327 -DE/DX = 0.0 ! ! R19 R(14,15) 1.1224 -DE/DX = 0.0 ! ! R20 R(14,16) 1.1219 -DE/DX = 0.0 ! ! R21 R(14,17) 1.5237 -DE/DX = 0.0 ! ! R22 R(17,18) 1.1218 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1225 -DE/DX = 0.0 ! ! R24 R(17,20) 1.5196 -DE/DX = 0.0 ! ! R25 R(20,21) 1.1224 -DE/DX = 0.0 ! ! R26 R(20,22) 1.1235 -DE/DX = 0.0 ! ! R27 R(20,32) 1.5174 -DE/DX = 0.0 ! ! R28 R(23,24) 1.1219 -DE/DX = 0.0 ! ! R29 R(23,25) 1.1213 -DE/DX = 0.0 ! ! R30 R(23,26) 1.534 -DE/DX = 0.0 ! ! R31 R(26,27) 1.1212 -DE/DX = 0.0 ! ! R32 R(26,28) 1.1226 -DE/DX = 0.0 ! ! R33 R(26,29) 1.5207 -DE/DX = 0.0 ! ! R34 R(29,30) 1.1219 -DE/DX = 0.0 ! ! R35 R(29,31) 1.1237 -DE/DX = 0.0 ! ! R36 R(29,32) 1.5189 -DE/DX = 0.0 ! ! R37 R(32,33) 1.1231 -DE/DX = 0.0 ! ! R38 R(32,34) 1.1232 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2032 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6302 -DE/DX = 0.0 ! ! A3 A(2,1,21) 101.7328 -DE/DX = 0.0 ! ! A4 A(6,1,11) 119.5752 -DE/DX = 0.0 ! ! A5 A(11,1,21) 96.8179 -DE/DX = 0.0 ! ! A6 A(1,2,3) 119.9351 -DE/DX = 0.0 ! ! A7 A(1,2,7) 119.9852 -DE/DX = 0.0 ! ! A8 A(3,2,7) 119.6115 -DE/DX = 0.0 ! ! A9 A(2,3,4) 119.8799 -DE/DX = 0.0 ! ! A10 A(2,3,8) 119.6161 -DE/DX = 0.0 ! ! A11 A(4,3,8) 119.9723 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.1507 -DE/DX = 0.0 ! ! A13 A(3,4,23) 119.6486 -DE/DX = 0.0 ! ! A14 A(5,4,23) 119.262 -DE/DX = 0.0 ! ! A15 A(4,5,6) 119.944 -DE/DX = 0.0 ! ! A16 A(4,5,9) 119.8019 -DE/DX = 0.0 ! ! A17 A(4,5,34) 76.8725 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.7236 -DE/DX = 0.0 ! ! A19 A(6,5,34) 97.7933 -DE/DX = 0.0 ! ! A20 A(9,5,34) 88.1547 -DE/DX = 0.0 ! ! A21 A(1,6,5) 119.8396 -DE/DX = 0.0 ! ! A22 A(1,6,10) 119.8015 -DE/DX = 0.0 ! ! A23 A(5,6,10) 119.7743 -DE/DX = 0.0 ! ! A24 A(5,6,21) 75.7737 -DE/DX = 0.0 ! ! A25 A(10,6,21) 95.2654 -DE/DX = 0.0 ! ! A26 A(1,11,12) 110.6291 -DE/DX = 0.0 ! ! A27 A(1,11,13) 111.2125 -DE/DX = 0.0 ! ! A28 A(1,11,14) 109.6847 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.2776 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.3074 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.6667 -DE/DX = 0.0 ! ! A32 A(11,14,15) 108.2518 -DE/DX = 0.0 ! ! A33 A(11,14,16) 107.5469 -DE/DX = 0.0 ! ! A34 A(11,14,17) 115.3913 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.1526 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.1903 -DE/DX = 0.0 ! ! A37 A(16,14,17) 108.9997 -DE/DX = 0.0 ! ! A38 A(14,17,18) 110.1306 -DE/DX = 0.0 ! ! A39 A(14,17,19) 108.9171 -DE/DX = 0.0 ! ! A40 A(14,17,20) 112.6737 -DE/DX = 0.0 ! ! A41 A(18,17,19) 106.8512 -DE/DX = 0.0 ! ! A42 A(18,17,20) 109.4926 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.5925 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.4583 -DE/DX = 0.0 ! ! A45 A(17,20,22) 108.2167 -DE/DX = 0.0 ! ! A46 A(17,20,32) 114.4142 -DE/DX = 0.0 ! ! A47 A(21,20,22) 107.0556 -DE/DX = 0.0 ! ! A48 A(21,20,32) 109.0419 -DE/DX = 0.0 ! ! A49 A(22,20,32) 108.3963 -DE/DX = 0.0 ! ! A50 A(1,21,20) 109.7596 -DE/DX = 0.0 ! ! A51 A(6,21,20) 138.685 -DE/DX = 0.0 ! ! A52 A(4,23,24) 111.28 -DE/DX = 0.0 ! ! A53 A(4,23,25) 111.1704 -DE/DX = 0.0 ! ! A54 A(4,23,26) 108.3711 -DE/DX = 0.0 ! ! A55 A(24,23,25) 107.5769 -DE/DX = 0.0 ! ! A56 A(24,23,26) 108.7667 -DE/DX = 0.0 ! ! A57 A(25,23,26) 109.6419 -DE/DX = 0.0 ! ! A58 A(23,26,27) 108.1295 -DE/DX = 0.0 ! ! A59 A(23,26,28) 108.1395 -DE/DX = 0.0 ! ! A60 A(23,26,29) 114.1446 -DE/DX = 0.0 ! ! A61 A(27,26,28) 107.2304 -DE/DX = 0.0 ! ! A62 A(27,26,29) 109.3561 -DE/DX = 0.0 ! ! A63 A(28,26,29) 109.6064 -DE/DX = 0.0 ! ! A64 A(26,29,30) 110.5872 -DE/DX = 0.0 ! ! A65 A(26,29,31) 108.4136 -DE/DX = 0.0 ! ! A66 A(26,29,32) 114.6406 -DE/DX = 0.0 ! ! A67 A(30,29,31) 106.5394 -DE/DX = 0.0 ! ! A68 A(30,29,32) 108.4063 -DE/DX = 0.0 ! ! A69 A(31,29,32) 107.918 -DE/DX = 0.0 ! ! A70 A(20,32,29) 115.5258 -DE/DX = 0.0 ! ! A71 A(20,32,33) 108.8348 -DE/DX = 0.0 ! ! A72 A(20,32,34) 108.3304 -DE/DX = 0.0 ! ! A73 A(29,32,33) 108.1813 -DE/DX = 0.0 ! ! A74 A(29,32,34) 108.5268 -DE/DX = 0.0 ! ! A75 A(33,32,34) 107.1371 -DE/DX = 0.0 ! ! A76 A(5,34,32) 58.1101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 11.2968 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -176.5833 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -154.2652 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 17.8547 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -49.3367 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) 122.7833 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -11.8397 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 176.9448 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) 153.7304 -DE/DX = 0.0 ! ! D10 D(11,1,6,10) -17.4852 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) -22.4633 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -141.5758 -DE/DX = 0.0 ! ! D13 D(2,1,11,14) 98.1934 -DE/DX = 0.0 ! ! D14 D(6,1,11,12) 172.0287 -DE/DX = 0.0 ! ! D15 D(6,1,11,13) 52.9162 -DE/DX = 0.0 ! ! D16 D(6,1,11,14) -67.3146 -DE/DX = 0.0 ! ! D17 D(21,1,11,12) -130.1377 -DE/DX = 0.0 ! ! D18 D(21,1,11,13) 110.7498 -DE/DX = 0.0 ! ! D19 D(21,1,11,14) -9.481 -DE/DX = 0.0 ! ! D20 D(2,1,21,20) -75.0167 -DE/DX = 0.0 ! ! D21 D(11,1,21,20) 47.2172 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.5528 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 172.1896 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -171.5967 -DE/DX = 0.0 ! ! D25 D(7,2,3,8) 0.0401 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -11.8471 -DE/DX = 0.0 ! ! D27 D(2,3,4,23) 152.1992 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 176.5462 -DE/DX = 0.0 ! ! D29 D(8,3,4,23) -19.4076 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 11.3003 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) -177.0753 -DE/DX = 0.0 ! ! D32 D(3,4,5,34) 102.81 -DE/DX = 0.0 ! ! D33 D(23,4,5,6) -152.8082 -DE/DX = 0.0 ! ! D34 D(23,4,5,9) 18.8162 -DE/DX = 0.0 ! ! D35 D(23,4,5,34) -61.2985 -DE/DX = 0.0 ! ! D36 D(3,4,23,24) 145.0673 -DE/DX = 0.0 ! ! D37 D(3,4,23,25) 25.1747 -DE/DX = 0.0 ! ! D38 D(3,4,23,26) -95.3853 -DE/DX = 0.0 ! ! D39 D(5,4,23,24) -50.9042 -DE/DX = 0.0 ! ! D40 D(5,4,23,25) -170.7969 -DE/DX = 0.0 ! ! D41 D(5,4,23,26) 68.6431 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) 0.5381 -DE/DX = 0.0 ! ! D43 D(4,5,6,10) 171.756 -DE/DX = 0.0 ! ! D44 D(4,5,6,21) 83.8177 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) -171.0929 -DE/DX = 0.0 ! ! D46 D(9,5,6,10) 0.125 -DE/DX = 0.0 ! ! D47 D(9,5,6,21) -87.8133 -DE/DX = 0.0 ! ! D48 D(34,5,6,1) -78.7594 -DE/DX = 0.0 ! ! D49 D(34,5,6,10) 92.4585 -DE/DX = 0.0 ! ! D50 D(34,5,6,21) 4.5202 -DE/DX = 0.0 ! ! D51 D(4,5,34,32) -58.6279 -DE/DX = 0.0 ! ! D52 D(6,5,34,32) 60.4113 -DE/DX = 0.0 ! ! D53 D(9,5,34,32) -179.8339 -DE/DX = 0.0 ! ! D54 D(5,6,21,20) -138.0225 -DE/DX = 0.0 ! ! D55 D(10,6,21,20) 102.5644 -DE/DX = 0.0 ! ! D56 D(1,11,14,15) 79.0271 -DE/DX = 0.0 ! ! D57 D(1,11,14,16) -165.507 -DE/DX = 0.0 ! ! D58 D(1,11,14,17) -43.6336 -DE/DX = 0.0 ! ! D59 D(12,11,14,15) -159.5187 -DE/DX = 0.0 ! ! D60 D(12,11,14,16) -44.0528 -DE/DX = 0.0 ! ! D61 D(12,11,14,17) 77.8206 -DE/DX = 0.0 ! ! D62 D(13,11,14,15) -42.741 -DE/DX = 0.0 ! ! D63 D(13,11,14,16) 72.7249 -DE/DX = 0.0 ! ! D64 D(13,11,14,17) -165.4017 -DE/DX = 0.0 ! ! D65 D(11,14,17,18) -17.4931 -DE/DX = 0.0 ! ! D66 D(11,14,17,19) -134.3651 -DE/DX = 0.0 ! ! D67 D(11,14,17,20) 105.0747 -DE/DX = 0.0 ! ! D68 D(15,14,17,18) -139.6528 -DE/DX = 0.0 ! ! D69 D(15,14,17,19) 103.4752 -DE/DX = 0.0 ! ! D70 D(15,14,17,20) -17.085 -DE/DX = 0.0 ! ! D71 D(16,14,17,18) 103.597 -DE/DX = 0.0 ! ! D72 D(16,14,17,19) -13.275 -DE/DX = 0.0 ! ! D73 D(16,14,17,20) -133.8352 -DE/DX = 0.0 ! ! D74 D(14,17,20,21) -50.3641 -DE/DX = 0.0 ! ! D75 D(14,17,20,22) 65.9795 -DE/DX = 0.0 ! ! D76 D(14,17,20,32) -173.073 -DE/DX = 0.0 ! ! D77 D(18,17,20,21) 72.5611 -DE/DX = 0.0 ! ! D78 D(18,17,20,22) -171.0953 -DE/DX = 0.0 ! ! D79 D(18,17,20,32) -50.1478 -DE/DX = 0.0 ! ! D80 D(19,17,20,21) -171.1102 -DE/DX = 0.0 ! ! D81 D(19,17,20,22) -54.7667 -DE/DX = 0.0 ! ! D82 D(19,17,20,32) 66.1808 -DE/DX = 0.0 ! ! D83 D(17,20,21,1) -8.5843 -DE/DX = 0.0 ! ! D84 D(17,20,21,6) 0.5831 -DE/DX = 0.0 ! ! D85 D(22,20,21,1) -125.6615 -DE/DX = 0.0 ! ! D86 D(22,20,21,6) -116.494 -DE/DX = 0.0 ! ! D87 D(32,20,21,1) 117.2669 -DE/DX = 0.0 ! ! D88 D(32,20,21,6) 126.4344 -DE/DX = 0.0 ! ! D89 D(17,20,32,29) 84.0047 -DE/DX = 0.0 ! ! D90 D(17,20,32,33) -37.8809 -DE/DX = 0.0 ! ! D91 D(17,20,32,34) -154.0475 -DE/DX = 0.0 ! ! D92 D(21,20,32,29) -38.9296 -DE/DX = 0.0 ! ! D93 D(21,20,32,33) -160.8153 -DE/DX = 0.0 ! ! D94 D(21,20,32,34) 83.0182 -DE/DX = 0.0 ! ! D95 D(22,20,32,29) -155.1471 -DE/DX = 0.0 ! ! D96 D(22,20,32,33) 82.9672 -DE/DX = 0.0 ! ! D97 D(22,20,32,34) -33.1993 -DE/DX = 0.0 ! ! D98 D(4,23,26,27) -179.0978 -DE/DX = 0.0 ! ! D99 D(4,23,26,28) -63.2962 -DE/DX = 0.0 ! ! D100 D(4,23,26,29) 58.9672 -DE/DX = 0.0 ! ! D101 D(24,23,26,27) -57.9848 -DE/DX = 0.0 ! ! D102 D(24,23,26,28) 57.8169 -DE/DX = 0.0 ! ! D103 D(24,23,26,29) -179.9197 -DE/DX = 0.0 ! ! D104 D(25,23,26,27) 59.397 -DE/DX = 0.0 ! ! D105 D(25,23,26,28) 175.1987 -DE/DX = 0.0 ! ! D106 D(25,23,26,29) -62.5379 -DE/DX = 0.0 ! ! D107 D(23,26,29,30) -12.1206 -DE/DX = 0.0 ! ! D108 D(23,26,29,31) 104.3382 -DE/DX = 0.0 ! ! D109 D(23,26,29,32) -135.0346 -DE/DX = 0.0 ! ! D110 D(27,26,29,30) -133.3789 -DE/DX = 0.0 ! ! D111 D(27,26,29,31) -16.9201 -DE/DX = 0.0 ! ! D112 D(27,26,29,32) 103.7071 -DE/DX = 0.0 ! ! D113 D(28,26,29,30) 109.3359 -DE/DX = 0.0 ! ! D114 D(28,26,29,31) -134.2053 -DE/DX = 0.0 ! ! D115 D(28,26,29,32) -13.5781 -DE/DX = 0.0 ! ! D116 D(26,29,32,20) 74.0624 -DE/DX = 0.0 ! ! D117 D(26,29,32,33) -163.7027 -DE/DX = 0.0 ! ! D118 D(26,29,32,34) -47.7803 -DE/DX = 0.0 ! ! D119 D(30,29,32,20) -50.0183 -DE/DX = 0.0 ! ! D120 D(30,29,32,33) 72.2166 -DE/DX = 0.0 ! ! D121 D(30,29,32,34) -171.861 -DE/DX = 0.0 ! ! D122 D(31,29,32,20) -165.0373 -DE/DX = 0.0 ! ! D123 D(31,29,32,33) -42.8023 -DE/DX = 0.0 ! ! D124 D(31,29,32,34) 73.1201 -DE/DX = 0.0 ! ! D125 D(20,32,34,5) -59.9557 -DE/DX = 0.0 ! ! D126 D(29,32,34,5) 66.1863 -DE/DX = 0.0 ! ! D127 D(33,32,34,5) -177.2174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 34 2.658 Angstoms. Leave Link 103 at Thu May 6 19:22:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049456 -3.256589 -0.209995 2 6 0 1.304059 -3.102782 0.400446 3 6 0 1.967745 -1.879655 0.327250 4 6 0 1.373802 -0.800665 -0.347440 5 6 0 0.243891 -1.033261 -1.149000 6 6 0 -0.413732 -2.260174 -1.084972 7 1 0 1.695356 -3.883205 1.029439 8 1 0 2.865985 -1.726861 0.899946 9 1 0 -0.191172 -0.223374 -1.707794 10 1 0 -1.351306 -2.391105 -1.596106 11 6 0 -0.889813 -4.268322 0.301603 12 1 0 -0.340580 -5.068677 0.865237 13 1 0 -1.442273 -4.770226 -0.536587 14 6 0 -1.909711 -3.602340 1.231916 15 1 0 -2.685801 -3.096609 0.598187 16 1 0 -2.428442 -4.416575 1.803365 17 6 0 -1.333504 -2.593860 2.218063 18 1 0 -0.225013 -2.737273 2.313547 19 1 0 -1.774799 -2.783924 3.232568 20 6 0 -1.626666 -1.155826 1.823844 21 1 0 -1.337263 -0.995750 0.751304 22 1 0 -2.735894 -0.991605 1.893886 23 6 0 1.700384 0.579165 0.054270 24 1 0 1.719505 1.267398 -0.831514 25 1 0 2.707396 0.630533 0.544800 26 6 0 0.624388 1.065082 1.033629 27 1 0 0.867581 2.120471 1.323623 28 1 0 -0.357922 1.087350 0.490744 29 6 0 0.495139 0.214822 2.287753 30 1 0 1.062401 -0.746236 2.172978 31 1 0 0.971879 0.767599 3.142030 32 6 0 -0.933322 -0.115829 2.684224 33 1 0 -0.927923 -0.471657 3.749469 34 1 0 -1.539885 0.828965 2.653966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403682 0.000000 3 C 2.421655 1.393513 0.000000 4 C 2.793625 2.421557 1.404348 0.000000 5 C 2.421306 2.794218 2.422265 1.404741 0.000000 6 C 1.404625 2.422243 2.794745 2.422684 1.393515 7 H 2.153563 1.076014 2.140439 3.391348 3.869693 8 H 3.391883 2.140625 1.076179 2.154164 3.399211 9 H 3.391415 3.869287 3.397881 2.152434 1.075848 10 H 2.152324 3.397597 3.870010 3.393358 2.142031 11 C 1.472265 2.486228 3.724517 4.191641 3.722252 12 H 2.142875 2.604920 3.973368 4.756639 4.547894 13 H 2.150120 3.346750 4.553003 4.870674 4.145251 14 C 2.457028 3.356966 4.338287 4.596217 4.111804 15 H 2.856638 3.994762 4.817663 4.758775 3.986623 16 H 3.396935 4.198309 5.285957 5.670787 5.225384 17 C 2.871803 3.243374 3.870854 4.138461 4.032463 18 H 2.591001 2.476210 3.080434 3.658895 3.887514 19 H 3.924610 4.195469 4.823403 5.163668 5.132064 20 C 3.370325 3.795504 3.960241 3.720675 3.514514 21 H 2.821078 3.396950 3.447345 2.931753 2.472370 22 H 4.161086 4.796733 5.036586 4.685040 4.259109 23 C 4.184305 3.719361 2.488332 1.473757 2.483777 24 H 4.862284 4.559473 3.362781 2.151912 2.751593 25 H 4.769075 3.990970 2.625920 2.150092 3.421407 26 C 4.533650 4.270124 3.312861 2.439259 3.051506 27 H 5.651025 5.322137 4.266629 3.403197 4.055721 28 H 4.418914 4.508608 3.773404 2.695556 2.747350 29 C 4.299776 3.901638 3.224744 2.957619 3.664985 30 H 3.606451 2.958645 2.347551 2.540165 3.433348 31 H 5.317990 4.754627 3.990324 3.846738 4.710202 32 C 4.382548 4.375318 4.133110 3.870763 4.113529 33 H 4.938468 4.808380 4.698822 4.710716 5.067894 34 H 5.236413 5.350234 5.005366 4.489288 4.594812 6 7 8 9 10 6 C 0.000000 7 H 3.399002 0.000000 8 H 3.870513 2.457022 0.000000 9 H 2.141494 4.944269 4.290337 0.000000 10 H 1.075846 4.289755 4.945406 2.461187 0.000000 11 C 2.486343 2.713146 4.574173 4.570272 2.708914 12 H 3.419994 2.361640 4.631522 5.488148 3.774807 13 H 2.767487 3.617176 5.466881 4.859099 2.605968 14 C 3.067138 3.621656 5.141488 4.797154 3.126758 15 H 2.948720 4.472052 5.726220 4.449292 2.663369 16 H 4.129360 4.229558 6.006804 5.909023 4.101116 17 C 3.444905 3.499890 4.486071 4.726149 3.819595 18 H 3.437030 2.578743 3.545909 4.742575 4.083351 19 H 4.557190 4.254900 5.300508 5.785453 4.863101 20 C 3.339462 4.370985 4.622076 3.924611 3.646614 21 H 2.413212 4.196610 4.268948 2.820860 2.730851 22 H 3.984382 5.361399 5.736686 4.476369 4.006959 23 C 3.718764 4.567683 2.718741 2.706829 4.567171 24 H 4.130218 5.476535 3.643893 2.577005 4.837264 25 H 4.555632 4.651122 2.389265 3.768957 5.494255 26 C 4.077192 5.062858 3.582956 3.136982 4.771174 27 H 5.160731 6.067608 4.356040 3.975431 5.813999 28 H 3.700259 5.404865 4.298931 2.565028 4.176291 29 C 4.280996 4.451708 3.364083 4.077675 5.028377 30 H 3.883969 3.398365 2.415606 4.111595 4.768392 31 H 5.380973 5.159112 3.851871 5.084831 6.150165 32 C 4.367497 4.882764 4.495977 4.455577 4.865471 33 H 5.180252 5.091052 4.908060 5.512365 5.695498 34 H 4.979022 5.942257 5.387070 4.685231 5.335496 11 12 13 14 15 11 C 0.000000 12 H 1.122456 0.000000 13 H 1.122355 1.807736 0.000000 14 C 1.532713 2.178709 2.170267 0.000000 15 H 2.164820 3.075781 2.373830 1.122360 0.000000 16 H 2.155144 2.380019 2.563781 1.121880 1.805824 17 C 2.583313 2.990110 3.512335 1.523657 2.169208 18 H 2.614191 2.747072 3.706465 2.180934 3.021102 19 H 3.402528 3.589059 4.273465 2.165783 2.804935 20 C 3.542288 4.228871 4.320824 2.532968 2.527972 21 H 3.333493 4.194651 3.989531 2.711641 2.501121 22 H 4.084147 4.839232 4.675321 2.817218 2.472324 23 C 5.501675 6.059812 6.232286 5.648418 5.748546 24 H 6.223881 6.875228 6.821783 6.414305 6.363594 25 H 6.082586 6.471000 6.896184 6.301351 6.555991 26 C 5.592304 6.211483 6.386508 5.314678 5.335413 27 H 6.704449 7.304356 7.501833 6.361786 6.353794 28 H 5.385342 6.167432 6.045033 4.995056 4.789163 29 C 5.095240 5.535101 6.048237 4.633446 4.892708 30 H 4.440527 4.728852 5.459636 4.228047 4.696088 31 H 6.074078 6.400660 7.073037 5.572114 5.897615 32 C 4.787690 5.309497 5.682963 3.901063 4.038289 33 H 5.128733 5.458604 6.092005 4.135596 4.462184 34 H 5.651419 6.278540 6.445160 4.668561 4.577060 16 17 18 19 20 16 H 0.000000 17 C 2.166369 0.000000 18 H 2.816991 1.121800 0.000000 19 H 2.266147 1.122536 1.802391 0.000000 20 C 3.357939 1.519637 2.169197 2.158044 0.000000 21 H 3.741597 2.169182 2.590484 3.089608 1.122372 22 H 3.439933 2.153836 3.086745 2.434786 1.123504 23 C 6.712970 4.894341 4.450871 5.786955 4.148596 24 H 7.513694 5.790518 5.450684 6.718641 4.911191 25 H 7.309865 5.433728 4.803084 6.242812 4.859128 26 C 6.321458 4.315563 4.100924 5.040464 3.259466 27 H 7.336681 5.279178 5.076553 5.888916 4.147964 28 H 6.025216 4.181711 4.238870 4.950950 2.901501 29 C 5.498345 3.352236 3.038774 3.877857 2.568257 30 H 5.078779 3.025907 2.375169 3.650289 2.742397 31 H 6.342702 4.179463 3.795136 4.490629 3.491362 32 C 4.637641 2.553055 2.740634 2.850877 1.517423 33 H 4.647715 2.648291 2.772899 2.516140 2.159713 34 H 5.387833 3.456636 3.816127 3.666460 2.153144 21 22 23 24 25 21 H 0.000000 22 H 1.806011 0.000000 23 C 3.491921 5.052926 0.000000 24 H 4.119586 5.690473 1.121892 0.000000 25 H 4.364254 5.837874 1.121309 1.809907 0.000000 26 C 2.859163 4.032555 1.533957 2.172319 2.183279 27 H 3.860015 4.795336 2.163432 2.469438 2.492268 28 H 2.316529 3.456242 2.164575 2.469107 3.099642 29 C 2.680272 3.471335 2.563944 3.512380 2.846891 30 H 2.800322 3.816431 2.579270 3.676068 2.693040 31 H 3.762593 4.289550 3.178127 4.074039 3.126726 32 C 2.161853 2.154270 3.786302 4.616408 4.288242 33 H 3.071030 2.642403 4.654753 5.569434 4.969937 34 H 2.644005 2.307083 4.161750 4.792120 4.746299 26 27 28 29 30 26 C 0.000000 27 H 1.121198 0.000000 28 H 1.122566 1.806345 0.000000 29 C 1.520682 2.167892 2.172156 0.000000 30 H 2.184225 2.996225 2.865182 1.121870 0.000000 31 H 2.157452 2.268864 2.983275 1.123669 1.799709 32 C 2.558412 3.177345 2.567115 1.518888 2.154460 33 H 3.485258 3.978403 3.657143 2.152434 2.553842 34 H 2.713913 3.038699 2.478574 2.156990 3.079691 31 32 33 34 31 H 0.000000 32 C 2.149377 0.000000 33 H 2.348187 1.123117 0.000000 34 H 2.559478 1.123151 1.807275 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9800063 0.6976775 0.5052652 Leave Link 202 at Thu May 6 19:22:48 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-1-3-4\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C14H20\MVACHE R\06-May-2010\0\\#p opt freq oniom(casscf(6,6)/6-31g(d):am1) nosymm gu ess=input geom=connectivity pop=full IOp(4/69=2)\\orbitals_flat\\0,1\C ,0.0494560872,-3.2565888344,-0.2099948923\C,1.3040588209,-3.1027821856 ,0.4004456218\C,1.9677450132,-1.8796545814,0.3272501489\C,1.3738019653 ,-0.8006654124,-0.3474401239\C,0.2438913941,-1.033260957,-1.1490001452 \C,-0.4137316627,-2.2601739909,-1.0849723033\H,1.695356442,-3.88320467 58,1.0294389233\H,2.8659853558,-1.7268609573,0.8999460363\H,-0.1911724 079,-0.2233736237,-1.7077936985\H,-1.3513057606,-2.3911049532,-1.59610 56091\C,-0.8898131311,-4.2683223228,0.3016025857\H,-0.3405797695,-5.06 86770532,0.8652366405\H,-1.4422725279,-4.7702258803,-0.5365872102\C,-1 .9097111625,-3.6023401533,1.2319162621\H,-2.6858010127,-3.0966089917,0 .5981868847\H,-2.4284417173,-4.4165754771,1.8033651629\C,-1.3335040145 ,-2.5938604301,2.2180630781\H,-0.2250132488,-2.7372731692,2.3135473628 \H,-1.7747990782,-2.7839239767,3.2325684902\C,-1.6266659632,-1.1558259 477,1.8238437973\H,-1.3372633971,-0.9957500492,0.7513043685\H,-2.73589 3718,-0.9916051596,1.8938859197\C,1.7003836303,0.5791654414,0.05426973 23\H,1.7195051929,1.26739789,-0.8315137704\H,2.7073963612,0.6305334115 ,0.5447998322\C,0.6243883578,1.0650817233,1.0336292753\H,0.8675812096, 2.1204705077,1.3236230479\H,-0.357922248,1.0873503178,0.4907438424\C,0 .4951389352,0.2148219627,2.2877534395\H,1.062401138,-0.74623568,2.1729 775015\H,0.9718788062,0.7675985582,3.1420299963\C,-0.9333223446,-0.115 8288346,2.684223562\H,-0.9279226365,-0.4716574133,3.7494692319\H,-1.53 98848188,0.8289645881,2.6539660889\\Version=EM64L-GDVRevH.08\HF=0.0520 317\RMSD=5.421e-09\RMSF=1.484e-05\Dipole=-0.1641769,0.0920282,0.214977 2\PG=C01 [X(C14H20)]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Leave Link 9999 at Thu May 6 19:22:48 2010, MaxMem= 117964800 cpu: 0.1 Job cpu time: 0 days 0 hours 41 minutes 33.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 242 Scr= 1 Normal termination of Gaussian DV at Thu May 6 19:22:49 2010. (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe) Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk ONIOM(CASSCF/6-31 G(d):AM1) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,52=2/1,3; 2/12=2,15=1,40=1/2; 1/10=4,30=1,38=1,52=2,53=3172/20; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=-2,135=40/1,2,3; 4/5=101,17=6,18=6,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,18=1,28=1/1; 7/7=1,10=1,25=1,30=1,33=-1/1,2,3,16; 1/10=4,30=1,52=2,53=2032/20; 3/5=1,6=6,7=1,14=-4,16=1,25=1,32=1,70=2,71=2,116=201/1,2,3; 4/5=101,17=6,18=6/1,5; 5/5=2,17=1000200,98=1/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,31=1/3; 6/7=3,18=1,28=1/1; 7/7=1,10=1,25=1,30=1,33=-1/1,2,3,16; 1/10=4,30=1,52=2,53=1022/20; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=-2,135=40/1,2,3; 4/5=101,17=6,18=6,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,18=1,28=1/1; 7/7=1,10=1,25=1,30=1,33=-1/1,2,3,16; 1/10=4,30=1,52=2,53=3016/20; 7/8=1,9=1,25=1,44=-1/16; 1/10=4,30=1,52=2/3; 99//99; Leave Link 1 at Thu May 6 19:22:49 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------- orbitals_flat ------------- Redundant internal coordinates taken from checkpoint file: /work/mvacher/gdv/OniomCI/testgdvh08_IOp.chk Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C,0,0.0494560872,-3.2565888344,-0.2099948923 C,0,1.3040588209,-3.1027821856,0.4004456218 C,0,1.9677450132,-1.8796545814,0.3272501489 C,0,1.3738019653,-0.8006654124,-0.3474401239 C,0,0.2438913941,-1.033260957,-1.1490001452 C,0,-0.4137316627,-2.2601739909,-1.0849723033 H,0,1.695356442,-3.8832046758,1.0294389233 H,0,2.8659853558,-1.7268609573,0.8999460363 H,0,-0.1911724079,-0.2233736237,-1.7077936985 H,0,-1.3513057606,-2.3911049532,-1.5961056091 C,0,-0.8898131311,-4.2683223228,0.3016025857 H,0,-0.3405797695,-5.0686770532,0.8652366405 H,0,-1.4422725279,-4.7702258803,-0.5365872102 C,0,-1.9097111625,-3.6023401533,1.2319162621 H,0,-2.6858010127,-3.0966089917,0.5981868847 H,0,-2.4284417173,-4.4165754771,1.8033651629 C,0,-1.3335040145,-2.5938604301,2.2180630781 H,0,-0.2250132488,-2.7372731692,2.3135473628 H,0,-1.7747990782,-2.7839239767,3.2325684902 C,0,-1.6266659632,-1.1558259477,1.8238437973 H,0,-1.3372633971,-0.9957500492,0.7513043685 H,0,-2.735893718,-0.9916051596,1.8938859197 C,0,1.7003836303,0.5791654414,0.0542697323 H,0,1.7195051929,1.26739789,-0.8315137704 H,0,2.7073963612,0.6305334115,0.5447998322 C,0,0.6243883578,1.0650817233,1.0336292753 H,0,0.8675812096,2.1204705077,1.3236230479 H,0,-0.357922248,1.0873503178,0.4907438424 C,0,0.4951389352,0.2148219627,2.2877534395 H,0,1.062401138,-0.74623568,2.1729775015 H,0,0.9718788062,0.7675985582,3.1420299963 C,0,-0.9333223446,-0.1158288346,2.684223562 H,0,-0.9279226365,-0.4716574133,3.7494692319 H,0,-1.5398848188,0.8289645881,2.6539660889 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu May 6 19:22:49 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4046 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4723 calculate D2E/DX2 analytically ! ! R4 R(1,21) 2.8211 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3935 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.076 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4043 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0762 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4047 calculate D2E/DX2 analytically ! ! R10 R(4,23) 1.4738 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(5,34) 4.5948 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,21) 2.4132 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1225 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.5327 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.1219 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.5237 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.1218 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.1225 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.5196 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.1224 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.1235 calculate D2E/DX2 analytically ! ! R27 R(20,32) 1.5174 calculate D2E/DX2 analytically ! ! R28 R(23,24) 1.1219 calculate D2E/DX2 analytically ! ! R29 R(23,25) 1.1213 calculate D2E/DX2 analytically ! ! R30 R(23,26) 1.534 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.1212 calculate D2E/DX2 analytically ! ! R32 R(26,28) 1.1226 calculate D2E/DX2 analytically ! ! R33 R(26,29) 1.5207 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.1219 calculate D2E/DX2 analytically ! ! R35 R(29,31) 1.1237 calculate D2E/DX2 analytically ! ! R36 R(29,32) 1.5189 calculate D2E/DX2 analytically ! ! R37 R(32,33) 1.1231 calculate D2E/DX2 analytically ! ! R38 R(32,34) 1.1232 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.2032 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.6302 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 101.7328 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 119.5752 calculate D2E/DX2 analytically ! ! A5 A(11,1,21) 96.8179 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 119.9351 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 119.9852 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 119.6115 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 119.8799 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 119.6161 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 119.9723 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 119.1507 calculate D2E/DX2 analytically ! ! A13 A(3,4,23) 119.6486 calculate D2E/DX2 analytically ! ! A14 A(5,4,23) 119.262 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 119.944 calculate D2E/DX2 analytically ! ! A16 A(4,5,9) 119.8019 calculate D2E/DX2 analytically ! ! A17 A(4,5,34) 76.8725 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.7236 calculate D2E/DX2 analytically ! ! A19 A(6,5,34) 97.7933 calculate D2E/DX2 analytically ! ! A20 A(9,5,34) 88.1547 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 119.8396 calculate D2E/DX2 analytically ! ! A22 A(1,6,10) 119.8015 calculate D2E/DX2 analytically ! ! A23 A(5,6,10) 119.7743 calculate D2E/DX2 analytically ! ! A24 A(5,6,21) 75.7737 calculate D2E/DX2 analytically ! ! A25 A(10,6,21) 95.2654 calculate D2E/DX2 analytically ! ! A26 A(1,11,12) 110.6291 calculate D2E/DX2 analytically ! ! A27 A(1,11,13) 111.2125 calculate D2E/DX2 analytically ! ! A28 A(1,11,14) 109.6847 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.2776 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 109.3074 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.6667 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 108.2518 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 107.5469 calculate D2E/DX2 analytically ! ! A34 A(11,14,17) 115.3913 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 107.1526 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 109.1903 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 108.9997 calculate D2E/DX2 analytically ! ! A38 A(14,17,18) 110.1306 calculate D2E/DX2 analytically ! ! A39 A(14,17,19) 108.9171 calculate D2E/DX2 analytically ! ! A40 A(14,17,20) 112.6737 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 106.8512 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 109.4926 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 108.5925 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 109.4583 calculate D2E/DX2 analytically ! ! A45 A(17,20,22) 108.2167 calculate D2E/DX2 analytically ! ! A46 A(17,20,32) 114.4142 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 107.0556 calculate D2E/DX2 analytically ! ! A48 A(21,20,32) 109.0419 calculate D2E/DX2 analytically ! ! A49 A(22,20,32) 108.3963 calculate D2E/DX2 analytically ! ! A50 A(1,21,20) 109.7596 calculate D2E/DX2 analytically ! ! A51 A(6,21,20) 138.685 calculate D2E/DX2 analytically ! ! A52 A(4,23,24) 111.28 calculate D2E/DX2 analytically ! ! A53 A(4,23,25) 111.1704 calculate D2E/DX2 analytically ! ! A54 A(4,23,26) 108.3711 calculate D2E/DX2 analytically ! ! A55 A(24,23,25) 107.5769 calculate D2E/DX2 analytically ! ! A56 A(24,23,26) 108.7667 calculate D2E/DX2 analytically ! ! A57 A(25,23,26) 109.6419 calculate D2E/DX2 analytically ! ! A58 A(23,26,27) 108.1295 calculate D2E/DX2 analytically ! ! A59 A(23,26,28) 108.1395 calculate D2E/DX2 analytically ! ! A60 A(23,26,29) 114.1446 calculate D2E/DX2 analytically ! ! A61 A(27,26,28) 107.2304 calculate D2E/DX2 analytically ! ! A62 A(27,26,29) 109.3561 calculate D2E/DX2 analytically ! ! A63 A(28,26,29) 109.6064 calculate D2E/DX2 analytically ! ! A64 A(26,29,30) 110.5872 calculate D2E/DX2 analytically ! ! A65 A(26,29,31) 108.4136 calculate D2E/DX2 analytically ! ! A66 A(26,29,32) 114.6406 calculate D2E/DX2 analytically ! ! A67 A(30,29,31) 106.5394 calculate D2E/DX2 analytically ! ! A68 A(30,29,32) 108.4063 calculate D2E/DX2 analytically ! ! A69 A(31,29,32) 107.918 calculate D2E/DX2 analytically ! ! A70 A(20,32,29) 115.5258 calculate D2E/DX2 analytically ! ! A71 A(20,32,33) 108.8348 calculate D2E/DX2 analytically ! ! A72 A(20,32,34) 108.3304 calculate D2E/DX2 analytically ! ! A73 A(29,32,33) 108.1813 calculate D2E/DX2 analytically ! ! A74 A(29,32,34) 108.5268 calculate D2E/DX2 analytically ! ! A75 A(33,32,34) 107.1371 calculate D2E/DX2 analytically ! ! A76 A(5,34,32) 58.1101 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 11.2968 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -176.5833 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -154.2652 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,7) 17.8547 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) -49.3367 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,7) 122.7833 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -11.8397 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 176.9448 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,5) 153.7304 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,10) -17.4852 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) -22.4633 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) -141.5758 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,14) 98.1934 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,12) 172.0287 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,13) 52.9162 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,14) -67.3146 calculate D2E/DX2 analytically ! ! D17 D(21,1,11,12) -130.1377 calculate D2E/DX2 analytically ! ! D18 D(21,1,11,13) 110.7498 calculate D2E/DX2 analytically ! ! D19 D(21,1,11,14) -9.481 calculate D2E/DX2 analytically ! ! D20 D(2,1,21,20) -75.0167 calculate D2E/DX2 analytically ! ! D21 D(11,1,21,20) 47.2172 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 0.5528 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,8) 172.1896 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) -171.5967 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,8) 0.0401 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -11.8471 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,23) 152.1992 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 176.5462 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,23) -19.4076 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 11.3003 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,9) -177.0753 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,34) 102.81 calculate D2E/DX2 analytically ! ! D33 D(23,4,5,6) -152.8082 calculate D2E/DX2 analytically ! ! D34 D(23,4,5,9) 18.8162 calculate D2E/DX2 analytically ! ! D35 D(23,4,5,34) -61.2985 calculate D2E/DX2 analytically ! ! D36 D(3,4,23,24) 145.0673 calculate D2E/DX2 analytically ! ! D37 D(3,4,23,25) 25.1747 calculate D2E/DX2 analytically ! ! D38 D(3,4,23,26) -95.3853 calculate D2E/DX2 analytically ! ! D39 D(5,4,23,24) -50.9042 calculate D2E/DX2 analytically ! ! D40 D(5,4,23,25) -170.7969 calculate D2E/DX2 analytically ! ! D41 D(5,4,23,26) 68.6431 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) 0.5381 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,10) 171.756 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,21) 83.8177 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,1) -171.0929 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,10) 0.125 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,21) -87.8133 calculate D2E/DX2 analytically ! ! D48 D(34,5,6,1) -78.7594 calculate D2E/DX2 analytically ! ! D49 D(34,5,6,10) 92.4585 calculate D2E/DX2 analytically ! ! D50 D(34,5,6,21) 4.5202 calculate D2E/DX2 analytically ! ! D51 D(4,5,34,32) -58.6279 calculate D2E/DX2 analytically ! ! D52 D(6,5,34,32) 60.4113 calculate D2E/DX2 analytically ! ! D53 D(9,5,34,32) -179.8339 calculate D2E/DX2 analytically ! ! D54 D(5,6,21,20) -138.0225 calculate D2E/DX2 analytically ! ! D55 D(10,6,21,20) 102.5644 calculate D2E/DX2 analytically ! ! D56 D(1,11,14,15) 79.0271 calculate D2E/DX2 analytically ! ! D57 D(1,11,14,16) -165.507 calculate D2E/DX2 analytically ! ! D58 D(1,11,14,17) -43.6336 calculate D2E/DX2 analytically ! ! D59 D(12,11,14,15) -159.5187 calculate D2E/DX2 analytically ! ! D60 D(12,11,14,16) -44.0528 calculate D2E/DX2 analytically ! ! D61 D(12,11,14,17) 77.8206 calculate D2E/DX2 analytically ! ! D62 D(13,11,14,15) -42.741 calculate D2E/DX2 analytically ! ! D63 D(13,11,14,16) 72.7249 calculate D2E/DX2 analytically ! ! D64 D(13,11,14,17) -165.4017 calculate D2E/DX2 analytically ! ! D65 D(11,14,17,18) -17.4931 calculate D2E/DX2 analytically ! ! D66 D(11,14,17,19) -134.3651 calculate D2E/DX2 analytically ! ! D67 D(11,14,17,20) 105.0747 calculate D2E/DX2 analytically ! ! D68 D(15,14,17,18) -139.6528 calculate D2E/DX2 analytically ! ! D69 D(15,14,17,19) 103.4752 calculate D2E/DX2 analytically ! ! D70 D(15,14,17,20) -17.085 calculate D2E/DX2 analytically ! ! D71 D(16,14,17,18) 103.597 calculate D2E/DX2 analytically ! ! D72 D(16,14,17,19) -13.275 calculate D2E/DX2 analytically ! ! D73 D(16,14,17,20) -133.8352 calculate D2E/DX2 analytically ! ! D74 D(14,17,20,21) -50.3641 calculate D2E/DX2 analytically ! ! D75 D(14,17,20,22) 65.9795 calculate D2E/DX2 analytically ! ! D76 D(14,17,20,32) -173.073 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,21) 72.5611 calculate D2E/DX2 analytically ! ! D78 D(18,17,20,22) -171.0953 calculate D2E/DX2 analytically ! ! D79 D(18,17,20,32) -50.1478 calculate D2E/DX2 analytically ! ! D80 D(19,17,20,21) -171.1102 calculate D2E/DX2 analytically ! ! D81 D(19,17,20,22) -54.7667 calculate D2E/DX2 analytically ! ! D82 D(19,17,20,32) 66.1808 calculate D2E/DX2 analytically ! ! D83 D(17,20,21,1) -8.5843 calculate D2E/DX2 analytically ! ! D84 D(17,20,21,6) 0.5831 calculate D2E/DX2 analytically ! ! D85 D(22,20,21,1) -125.6615 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,6) -116.494 calculate D2E/DX2 analytically ! ! D87 D(32,20,21,1) 117.2669 calculate D2E/DX2 analytically ! ! D88 D(32,20,21,6) 126.4344 calculate D2E/DX2 analytically ! ! D89 D(17,20,32,29) 84.0047 calculate D2E/DX2 analytically ! ! D90 D(17,20,32,33) -37.8809 calculate D2E/DX2 analytically ! ! D91 D(17,20,32,34) -154.0475 calculate D2E/DX2 analytically ! ! D92 D(21,20,32,29) -38.9296 calculate D2E/DX2 analytically ! ! D93 D(21,20,32,33) -160.8153 calculate D2E/DX2 analytically ! ! D94 D(21,20,32,34) 83.0182 calculate D2E/DX2 analytically ! ! D95 D(22,20,32,29) -155.1471 calculate D2E/DX2 analytically ! ! D96 D(22,20,32,33) 82.9672 calculate D2E/DX2 analytically ! ! D97 D(22,20,32,34) -33.1993 calculate D2E/DX2 analytically ! ! D98 D(4,23,26,27) -179.0978 calculate D2E/DX2 analytically ! ! D99 D(4,23,26,28) -63.2962 calculate D2E/DX2 analytically ! ! D100 D(4,23,26,29) 58.9672 calculate D2E/DX2 analytically ! ! D101 D(24,23,26,27) -57.9848 calculate D2E/DX2 analytically ! ! D102 D(24,23,26,28) 57.8169 calculate D2E/DX2 analytically ! ! D103 D(24,23,26,29) -179.9197 calculate D2E/DX2 analytically ! ! D104 D(25,23,26,27) 59.397 calculate D2E/DX2 analytically ! ! D105 D(25,23,26,28) 175.1987 calculate D2E/DX2 analytically ! ! D106 D(25,23,26,29) -62.5379 calculate D2E/DX2 analytically ! ! D107 D(23,26,29,30) -12.1206 calculate D2E/DX2 analytically ! ! D108 D(23,26,29,31) 104.3382 calculate D2E/DX2 analytically ! ! D109 D(23,26,29,32) -135.0346 calculate D2E/DX2 analytically ! ! D110 D(27,26,29,30) -133.3789 calculate D2E/DX2 analytically ! ! D111 D(27,26,29,31) -16.9201 calculate D2E/DX2 analytically ! ! D112 D(27,26,29,32) 103.7071 calculate D2E/DX2 analytically ! ! D113 D(28,26,29,30) 109.3359 calculate D2E/DX2 analytically ! ! D114 D(28,26,29,31) -134.2053 calculate D2E/DX2 analytically ! ! D115 D(28,26,29,32) -13.5781 calculate D2E/DX2 analytically ! ! D116 D(26,29,32,20) 74.0624 calculate D2E/DX2 analytically ! ! D117 D(26,29,32,33) -163.7027 calculate D2E/DX2 analytically ! ! D118 D(26,29,32,34) -47.7803 calculate D2E/DX2 analytically ! ! D119 D(30,29,32,20) -50.0183 calculate D2E/DX2 analytically ! ! D120 D(30,29,32,33) 72.2166 calculate D2E/DX2 analytically ! ! D121 D(30,29,32,34) -171.861 calculate D2E/DX2 analytically ! ! D122 D(31,29,32,20) -165.0373 calculate D2E/DX2 analytically ! ! D123 D(31,29,32,33) -42.8023 calculate D2E/DX2 analytically ! ! D124 D(31,29,32,34) 73.1201 calculate D2E/DX2 analytically ! ! D125 D(20,32,34,5) -59.9557 calculate D2E/DX2 analytically ! ! D126 D(29,32,34,5) 66.1863 calculate D2E/DX2 analytically ! ! D127 D(33,32,34,5) -177.2174 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 6 19:22:49 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049456 -3.256589 -0.209995 2 6 0 1.304059 -3.102782 0.400446 3 6 0 1.967745 -1.879655 0.327250 4 6 0 1.373802 -0.800665 -0.347440 5 6 0 0.243891 -1.033261 -1.149000 6 6 0 -0.413732 -2.260174 -1.084972 7 1 0 1.695356 -3.883205 1.029439 8 1 0 2.865985 -1.726861 0.899946 9 1 0 -0.191172 -0.223374 -1.707794 10 1 0 -1.351306 -2.391105 -1.596106 11 6 0 -0.889813 -4.268322 0.301603 12 1 0 -0.340580 -5.068677 0.865237 13 1 0 -1.442273 -4.770226 -0.536587 14 6 0 -1.909711 -3.602340 1.231916 15 1 0 -2.685801 -3.096609 0.598187 16 1 0 -2.428442 -4.416575 1.803365 17 6 0 -1.333504 -2.593860 2.218063 18 1 0 -0.225013 -2.737273 2.313547 19 1 0 -1.774799 -2.783924 3.232568 20 6 0 -1.626666 -1.155826 1.823844 21 1 0 -1.337263 -0.995750 0.751304 22 1 0 -2.735894 -0.991605 1.893886 23 6 0 1.700384 0.579165 0.054270 24 1 0 1.719505 1.267398 -0.831514 25 1 0 2.707396 0.630533 0.544800 26 6 0 0.624388 1.065082 1.033629 27 1 0 0.867581 2.120471 1.323623 28 1 0 -0.357922 1.087350 0.490744 29 6 0 0.495139 0.214822 2.287753 30 1 0 1.062401 -0.746236 2.172978 31 1 0 0.971879 0.767599 3.142030 32 6 0 -0.933322 -0.115829 2.684224 33 1 0 -0.927923 -0.471657 3.749469 34 1 0 -1.539885 0.828965 2.653966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403682 0.000000 3 C 2.421655 1.393513 0.000000 4 C 2.793625 2.421557 1.404348 0.000000 5 C 2.421306 2.794218 2.422265 1.404741 0.000000 6 C 1.404625 2.422243 2.794745 2.422684 1.393515 7 H 2.153563 1.076014 2.140439 3.391348 3.869693 8 H 3.391883 2.140625 1.076179 2.154164 3.399211 9 H 3.391415 3.869287 3.397881 2.152434 1.075848 10 H 2.152324 3.397597 3.870010 3.393358 2.142031 11 C 1.472265 2.486228 3.724517 4.191641 3.722252 12 H 2.142875 2.604920 3.973368 4.756639 4.547894 13 H 2.150120 3.346750 4.553003 4.870674 4.145251 14 C 2.457028 3.356966 4.338287 4.596217 4.111804 15 H 2.856638 3.994762 4.817663 4.758775 3.986623 16 H 3.396935 4.198309 5.285957 5.670787 5.225384 17 C 2.871803 3.243374 3.870854 4.138461 4.032463 18 H 2.591001 2.476210 3.080434 3.658895 3.887514 19 H 3.924610 4.195469 4.823403 5.163668 5.132064 20 C 3.370325 3.795504 3.960241 3.720675 3.514514 21 H 2.821078 3.396950 3.447345 2.931753 2.472370 22 H 4.161086 4.796733 5.036586 4.685040 4.259109 23 C 4.184305 3.719361 2.488332 1.473757 2.483777 24 H 4.862284 4.559473 3.362781 2.151912 2.751593 25 H 4.769075 3.990970 2.625920 2.150092 3.421407 26 C 4.533650 4.270124 3.312861 2.439259 3.051506 27 H 5.651025 5.322137 4.266629 3.403197 4.055721 28 H 4.418914 4.508608 3.773404 2.695556 2.747350 29 C 4.299776 3.901638 3.224744 2.957619 3.664985 30 H 3.606451 2.958645 2.347551 2.540165 3.433348 31 H 5.317990 4.754627 3.990324 3.846738 4.710202 32 C 4.382548 4.375318 4.133110 3.870763 4.113529 33 H 4.938468 4.808380 4.698822 4.710716 5.067894 34 H 5.236413 5.350234 5.005366 4.489288 4.594812 6 7 8 9 10 6 C 0.000000 7 H 3.399002 0.000000 8 H 3.870513 2.457022 0.000000 9 H 2.141494 4.944269 4.290337 0.000000 10 H 1.075846 4.289755 4.945406 2.461187 0.000000 11 C 2.486343 2.713146 4.574173 4.570272 2.708914 12 H 3.419994 2.361640 4.631522 5.488148 3.774807 13 H 2.767487 3.617176 5.466881 4.859099 2.605968 14 C 3.067138 3.621656 5.141488 4.797154 3.126758 15 H 2.948720 4.472052 5.726220 4.449292 2.663369 16 H 4.129360 4.229558 6.006804 5.909023 4.101116 17 C 3.444905 3.499890 4.486071 4.726149 3.819595 18 H 3.437030 2.578743 3.545909 4.742575 4.083351 19 H 4.557190 4.254900 5.300508 5.785453 4.863101 20 C 3.339462 4.370985 4.622076 3.924611 3.646614 21 H 2.413212 4.196610 4.268948 2.820860 2.730851 22 H 3.984382 5.361399 5.736686 4.476369 4.006959 23 C 3.718764 4.567683 2.718741 2.706829 4.567171 24 H 4.130218 5.476535 3.643893 2.577005 4.837264 25 H 4.555632 4.651122 2.389265 3.768957 5.494255 26 C 4.077192 5.062858 3.582956 3.136982 4.771174 27 H 5.160731 6.067608 4.356040 3.975431 5.813999 28 H 3.700259 5.404865 4.298931 2.565028 4.176291 29 C 4.280996 4.451708 3.364083 4.077675 5.028377 30 H 3.883969 3.398365 2.415606 4.111595 4.768392 31 H 5.380973 5.159112 3.851871 5.084831 6.150165 32 C 4.367497 4.882764 4.495977 4.455577 4.865471 33 H 5.180252 5.091052 4.908060 5.512365 5.695498 34 H 4.979022 5.942257 5.387070 4.685231 5.335496 11 12 13 14 15 11 C 0.000000 12 H 1.122456 0.000000 13 H 1.122355 1.807736 0.000000 14 C 1.532713 2.178709 2.170267 0.000000 15 H 2.164820 3.075781 2.373830 1.122360 0.000000 16 H 2.155144 2.380019 2.563781 1.121880 1.805824 17 C 2.583313 2.990110 3.512335 1.523657 2.169208 18 H 2.614191 2.747072 3.706465 2.180934 3.021102 19 H 3.402528 3.589059 4.273465 2.165783 2.804935 20 C 3.542288 4.228871 4.320824 2.532968 2.527972 21 H 3.333493 4.194651 3.989531 2.711641 2.501121 22 H 4.084147 4.839232 4.675321 2.817218 2.472324 23 C 5.501675 6.059812 6.232286 5.648418 5.748546 24 H 6.223881 6.875228 6.821783 6.414305 6.363594 25 H 6.082586 6.471000 6.896184 6.301351 6.555991 26 C 5.592304 6.211483 6.386508 5.314678 5.335413 27 H 6.704449 7.304356 7.501833 6.361786 6.353794 28 H 5.385342 6.167432 6.045033 4.995056 4.789163 29 C 5.095240 5.535101 6.048237 4.633446 4.892708 30 H 4.440527 4.728852 5.459636 4.228047 4.696088 31 H 6.074078 6.400660 7.073037 5.572114 5.897615 32 C 4.787690 5.309497 5.682963 3.901063 4.038289 33 H 5.128733 5.458604 6.092005 4.135596 4.462184 34 H 5.651419 6.278540 6.445160 4.668561 4.577060 16 17 18 19 20 16 H 0.000000 17 C 2.166369 0.000000 18 H 2.816991 1.121800 0.000000 19 H 2.266147 1.122536 1.802391 0.000000 20 C 3.357939 1.519637 2.169197 2.158044 0.000000 21 H 3.741597 2.169182 2.590484 3.089608 1.122372 22 H 3.439933 2.153836 3.086745 2.434786 1.123504 23 C 6.712970 4.894341 4.450871 5.786955 4.148596 24 H 7.513694 5.790518 5.450684 6.718641 4.911191 25 H 7.309865 5.433728 4.803084 6.242812 4.859128 26 C 6.321458 4.315563 4.100924 5.040464 3.259466 27 H 7.336681 5.279178 5.076553 5.888916 4.147964 28 H 6.025216 4.181711 4.238870 4.950950 2.901501 29 C 5.498345 3.352236 3.038774 3.877857 2.568257 30 H 5.078779 3.025907 2.375169 3.650289 2.742397 31 H 6.342702 4.179463 3.795136 4.490629 3.491362 32 C 4.637641 2.553055 2.740634 2.850877 1.517423 33 H 4.647715 2.648291 2.772899 2.516140 2.159713 34 H 5.387833 3.456636 3.816127 3.666460 2.153144 21 22 23 24 25 21 H 0.000000 22 H 1.806011 0.000000 23 C 3.491921 5.052926 0.000000 24 H 4.119586 5.690473 1.121892 0.000000 25 H 4.364254 5.837874 1.121309 1.809907 0.000000 26 C 2.859163 4.032555 1.533957 2.172319 2.183279 27 H 3.860015 4.795336 2.163432 2.469438 2.492268 28 H 2.316529 3.456242 2.164575 2.469107 3.099642 29 C 2.680272 3.471335 2.563944 3.512380 2.846891 30 H 2.800322 3.816431 2.579270 3.676068 2.693040 31 H 3.762593 4.289550 3.178127 4.074039 3.126726 32 C 2.161853 2.154270 3.786302 4.616408 4.288242 33 H 3.071030 2.642403 4.654753 5.569434 4.969937 34 H 2.644005 2.307083 4.161750 4.792120 4.746299 26 27 28 29 30 26 C 0.000000 27 H 1.121198 0.000000 28 H 1.122566 1.806345 0.000000 29 C 1.520682 2.167892 2.172156 0.000000 30 H 2.184225 2.996225 2.865182 1.121870 0.000000 31 H 2.157452 2.268864 2.983275 1.123669 1.799709 32 C 2.558412 3.177345 2.567115 1.518888 2.154460 33 H 3.485258 3.978403 3.657143 2.152434 2.553842 34 H 2.713913 3.038699 2.478574 2.156990 3.079691 31 32 33 34 31 H 0.000000 32 C 2.149377 0.000000 33 H 2.348187 1.123117 0.000000 34 H 2.559478 1.123151 1.807275 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9800063 0.6976775 0.5052652 Leave Link 202 at Thu May 6 19:22:49 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP did not find density file 528. ONIOM: Cut between C /H 11 and C 1 factor= 0.723886 0.723886 ONIOM: Cut between C /H 23 and C 4 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 6 19:22:49 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 444.522385740 ECS= 5.716481364 EG= 0.599157566 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.838024670 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.8460539125 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 6 19:22:49 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Thu May 6 19:22:49 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 19:22:50 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) SCF restart from the checkpoint file: /work/mvacher/gdv/OniomCI/testgdvh08_IOp.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 Thu May 6 19:22:50 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.111198971756039E-01 DIIS: error= 1.20D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.111198971756039E-01 IErMin= 1 ErrMin= 1.20D-09 ErrMax= 1.20D-09 EMaxC= 1.00D-01 BMatC= 1.03D-16 BMatP= 1.03D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.41D-10 MaxDP=5.59D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=3.41D-10 MaxDP=5.59D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.111198971756E-01 A.U. after 2 cycles Convg = 0.3411D-09 -V/T = 0.9998 KE=-5.244218922440D+01 PE=-9.497212790741D+02 EE= 4.753062944888D+02 Leave Link 502 at Thu May 6 19:22:50 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l801.exe) Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 76 NOA= 38 NOB= 38 NVA= 38 NVB= 38 Leave Link 801 at Thu May 6 19:22:50 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Leave Link 1101 at Thu May 6 19:22:50 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu May 6 19:22:51 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 34. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 117905533. G2DrvN: will do 35 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 8 ICntrl= 3107 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Thu May 6 19:22:51 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 117905489 using IRadAn= 2. Keep J ints in memory in canonical form, NReq=896684. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations separately, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 105. LinEq1: Iter= 0 NonCon= 105 RMS=1.89D-01 Max=3.91D+00 NDo= 105 AX will form 105 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 105 RMS=4.11D-02 Max=4.95D-01 NDo= 105 LinEq1: Iter= 2 NonCon= 105 RMS=5.76D-03 Max=7.94D-02 NDo= 105 LinEq1: Iter= 3 NonCon= 105 RMS=8.60D-04 Max=1.99D-02 NDo= 105 LinEq1: Iter= 4 NonCon= 105 RMS=1.82D-04 Max=4.59D-03 NDo= 105 LinEq1: Iter= 5 NonCon= 105 RMS=3.92D-05 Max=6.13D-04 NDo= 105 LinEq1: Iter= 6 NonCon= 104 RMS=5.23D-06 Max=7.74D-05 NDo= 105 LinEq1: Iter= 7 NonCon= 68 RMS=1.02D-06 Max=1.90D-05 NDo= 105 LinEq1: Iter= 8 NonCon= 16 RMS=1.79D-07 Max=2.51D-06 NDo= 105 LinEq1: Iter= 9 NonCon= 3 RMS=2.28D-08 Max=3.07D-07 NDo= 105 LinEq1: Iter= 10 NonCon= 0 RMS=2.61D-09 Max=2.30D-08 NDo= 105 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Thu May 6 19:22:53 2010, MaxMem= 117964800 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.48941 -1.35812 -1.34943 -1.18868 -1.16741 Alpha occ. eigenvalues -- -1.15986 -0.99444 -0.97438 -0.86329 -0.84058 Alpha occ. eigenvalues -- -0.81842 -0.76165 -0.74128 -0.62451 -0.60478 Alpha occ. eigenvalues -- -0.59967 -0.59666 -0.56584 -0.55489 -0.53874 Alpha occ. eigenvalues -- -0.52395 -0.52264 -0.51798 -0.50196 -0.48335 Alpha occ. eigenvalues -- -0.47625 -0.46550 -0.45352 -0.43846 -0.43442 Alpha occ. eigenvalues -- -0.42951 -0.42562 -0.41783 -0.40776 -0.40585 Alpha occ. eigenvalues -- -0.40060 -0.34884 -0.32933 Alpha virt. eigenvalues -- 0.01409 0.02244 0.09709 0.13306 0.13756 Alpha virt. eigenvalues -- 0.14178 0.14216 0.14487 0.14921 0.15322 Alpha virt. eigenvalues -- 0.15598 0.15785 0.16135 0.16204 0.16268 Alpha virt. eigenvalues -- 0.16417 0.16834 0.16936 0.17435 0.17447 Alpha virt. eigenvalues -- 0.17615 0.17726 0.18021 0.18211 0.18322 Alpha virt. eigenvalues -- 0.18743 0.18871 0.19106 0.19383 0.19547 Alpha virt. eigenvalues -- 0.19639 0.19805 0.20046 0.20179 0.20713 Alpha virt. eigenvalues -- 0.21244 0.21392 0.22809 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.48941 -1.35812 -1.34943 -1.18868 -1.16741 1 1 C 1S 0.35805 -0.31326 -0.08692 -0.01522 -0.28644 2 1PX 0.01681 0.04545 -0.06165 -0.10757 -0.05367 3 1PY 0.05655 0.02870 -0.05818 -0.10937 0.06691 4 1PZ 0.01040 -0.03121 0.03175 0.04293 -0.05997 5 2 C 1S 0.30721 -0.13750 -0.15773 -0.18460 -0.30996 6 1PX -0.05359 0.07632 -0.00549 -0.02259 0.04941 7 1PY 0.06636 0.03720 -0.05383 -0.06165 0.02555 8 1PZ -0.04141 0.01889 0.03094 0.02181 0.01304 9 3 C 1S 0.30773 0.08232 -0.19943 -0.14424 -0.05721 10 1PX -0.08711 0.00286 0.04581 0.03931 0.00572 11 1PY 0.00555 0.08807 0.00402 0.08285 0.12226 12 1PZ -0.03677 -0.01357 0.03387 0.00469 -0.05003 13 4 C 1S 0.35806 0.26264 -0.20000 0.07582 0.26499 14 1PX -0.03759 0.00734 0.01654 0.03415 -0.06729 15 1PY -0.04403 0.07928 0.05967 0.15741 0.02123 16 1PZ 0.01717 0.03570 0.01288 0.02920 -0.07046 17 5 C 1S 0.30948 0.07883 -0.19304 -0.10523 0.34606 18 1PX 0.03562 0.05766 -0.03021 0.03224 0.03079 19 1PY -0.05524 0.06356 0.03820 0.08185 0.00994 20 1PZ 0.06841 0.03110 -0.02878 0.00228 0.02657 21 6 C 1S 0.30971 -0.14349 -0.14743 -0.14779 0.09134 22 1PX 0.06827 0.00223 -0.05460 -0.04819 0.01504 23 1PY 0.00652 0.07376 -0.02932 -0.04332 0.14447 24 1PZ 0.06571 -0.04643 -0.00952 -0.00324 -0.04683 25 7 H 1S 0.08516 -0.05110 -0.03718 -0.04832 -0.11998 26 8 H 1S 0.08562 0.03826 -0.05336 -0.03348 -0.02591 27 9 H 1S 0.08639 0.03738 -0.05127 -0.01711 0.12796 28 10 H 1S 0.08653 -0.05423 -0.03226 -0.03323 0.03284 29 11 C 1S 0.20779 -0.33510 0.11053 0.32974 -0.18084 30 1PX 0.02513 -0.00838 -0.04123 -0.05521 -0.08371 31 1PY 0.06240 -0.07038 0.01655 0.02113 -0.01842 32 1PZ -0.00194 -0.01224 0.04213 0.04463 0.04713 33 12 H 1S 0.06704 -0.11034 0.03635 0.11429 -0.07282 34 13 H 1S 0.06344 -0.10738 0.03311 0.11708 -0.06108 35 14 C 1S 0.16143 -0.28173 0.25564 0.32401 0.15303 36 1PX 0.04198 -0.06044 0.03016 0.04655 -0.02112 37 1PY 0.01329 0.00118 0.04567 -0.04739 0.07238 38 1PZ -0.01392 0.02554 0.03176 -0.03926 0.07789 39 15 H 1S 0.05864 -0.09589 0.09212 0.10435 0.06355 40 16 H 1S 0.04638 -0.08945 0.08366 0.11994 0.05707 41 17 C 1S 0.15129 -0.16623 0.35965 0.02242 0.30772 42 1PX 0.00053 0.01373 -0.02700 -0.01807 -0.04620 43 1PY 0.00413 0.04751 0.04954 -0.12738 0.02409 44 1PZ -0.03379 0.04884 -0.03914 -0.04616 -0.02283 45 18 H 1S 0.07116 -0.06242 0.11928 0.00097 0.07621 46 19 H 1S 0.04464 -0.04932 0.12324 0.00129 0.11388 47 20 C 1S 0.14124 -0.00664 0.40381 -0.26593 0.21072 48 1PX 0.02301 0.02041 0.04560 -0.03604 -0.02096 49 1PY -0.01326 0.06706 -0.01600 -0.06774 -0.09699 50 1PZ 0.00264 0.01317 0.05343 -0.05065 0.00085 51 21 H 1S 0.07748 0.00008 0.12866 -0.08705 0.07678 52 22 H 1S 0.04366 -0.00760 0.13494 -0.08946 0.08387 53 23 C 1S 0.20934 0.34947 -0.01728 0.37350 0.06843 54 1PX -0.03726 -0.05885 -0.01264 -0.04213 0.00775 55 1PY -0.05635 -0.03490 0.04379 0.00950 -0.07185 56 1PZ 0.00522 0.03391 0.03650 0.02774 -0.07686 57 24 H 1S 0.06390 0.11074 -0.00811 0.13313 0.03488 58 25 H 1S 0.06746 0.11609 -0.00424 0.12853 0.01036 59 26 C 1S 0.16484 0.35001 0.15146 0.26479 -0.21825 60 1PX 0.01676 0.03589 -0.02347 0.07929 0.01701 61 1PY -0.04073 -0.05829 -0.02444 -0.00909 0.01497 62 1PZ -0.00993 -0.00327 0.05596 -0.07457 -0.08998 63 27 H 1S 0.04717 0.11207 0.05159 0.09577 -0.08618 64 28 H 1S 0.06475 0.12161 0.05908 0.07715 -0.06236 65 29 C 1S 0.14455 0.28183 0.28468 -0.06130 -0.31806 66 1PX -0.01054 -0.00851 -0.07459 0.09410 0.01465 67 1PY -0.00247 0.02731 -0.00758 0.05720 -0.03832 68 1PZ -0.03050 -0.05724 -0.00200 -0.07760 0.01706 69 30 H 1S 0.07326 0.10243 0.08940 -0.02284 -0.09884 70 31 H 1S 0.04266 0.09223 0.09200 -0.01902 -0.12107 71 32 C 1S 0.12064 0.15277 0.38211 -0.32721 -0.11505 72 1PX 0.01450 0.05120 0.01495 0.01972 -0.09555 73 1PY -0.01347 0.02458 -0.04609 0.04355 -0.07315 74 1PZ -0.02472 -0.02351 -0.05344 0.02498 -0.00180 75 33 H 1S 0.03882 0.04385 0.13167 -0.11943 -0.03159 76 34 H 1S 0.03893 0.05689 0.12601 -0.11096 -0.04952 6 7 8 9 10 O O O O O Eigenvalues -- -1.15986 -0.99444 -0.97438 -0.86329 -0.84058 1 1 C 1S -0.15420 0.22447 0.15208 -0.04582 -0.21613 2 1PX 0.13287 0.09007 -0.07561 0.21004 -0.05533 3 1PY -0.05457 0.07063 -0.12939 -0.13889 -0.00609 4 1PZ 0.11747 -0.01942 0.03029 0.20943 -0.01959 5 2 C 1S 0.31293 0.18463 -0.09693 0.29585 0.01697 6 1PX 0.10377 -0.08884 -0.07337 -0.06408 0.17526 7 1PY 0.09674 -0.06309 -0.07208 -0.14392 0.09747 8 1PZ 0.03520 -0.02651 -0.01551 0.03204 0.04709 9 3 C 1S 0.45355 -0.17348 -0.08838 -0.27235 0.21111 10 1PX -0.02275 -0.00301 0.01667 -0.08357 0.04210 11 1PY -0.03840 -0.10857 0.10460 -0.16285 -0.09577 12 1PZ 0.01208 0.03926 -0.03043 -0.00815 0.04531 13 4 C 1S 0.14661 -0.22654 0.17641 0.00975 -0.15201 14 1PX 0.13553 0.01438 0.05686 -0.24840 -0.01377 15 1PY -0.06566 0.12048 0.12812 0.06780 -0.11663 16 1PZ 0.10914 0.02380 0.00884 -0.20593 0.02269 17 5 C 1S -0.31073 -0.16001 -0.10059 0.35762 0.06100 18 1PX 0.10594 -0.07734 0.07914 0.08337 -0.09926 19 1PY 0.09084 -0.03758 0.08365 0.17573 -0.04223 20 1PZ 0.02758 -0.02597 0.02856 -0.00026 -0.04028 21 6 C 1S -0.45086 0.12224 -0.12460 -0.34408 0.05449 22 1PX -0.01324 0.00133 -0.02256 0.09712 -0.04799 23 1PY -0.04077 -0.08948 -0.09537 0.18561 0.10557 24 1PZ -0.00205 0.04426 0.03375 -0.02875 -0.06635 25 7 H 1S 0.11900 0.07253 -0.03002 0.18113 0.01781 26 8 H 1S 0.17147 -0.06831 -0.02937 -0.17023 0.11232 27 9 H 1S -0.11870 -0.05335 -0.03209 0.20613 0.04561 28 10 H 1S -0.17060 0.04138 -0.04238 -0.19703 0.06059 29 11 C 1S -0.07234 -0.25098 0.27925 0.07201 0.13488 30 1PX -0.01536 0.11578 0.08043 0.06471 -0.12499 31 1PY -0.02483 0.04572 -0.01317 -0.05963 -0.06870 32 1PZ 0.05809 -0.05969 -0.08093 0.06598 0.02118 33 12 H 1S -0.00582 -0.09783 0.11075 0.09374 0.05306 34 13 H 1S -0.04065 -0.11372 0.12089 -0.00398 0.09881 35 14 C 1S 0.09926 -0.23365 -0.22999 -0.02751 0.09379 36 1PX -0.00082 -0.00720 0.03947 0.03084 -0.05088 37 1PY 0.03197 0.11660 -0.07106 -0.03069 -0.09050 38 1PZ 0.05618 0.08159 -0.12007 0.01851 -0.13038 39 15 H 1S 0.02629 -0.07962 -0.08258 -0.04268 0.08549 40 16 H 1S 0.04069 -0.11114 -0.10447 -0.00132 0.05027 41 17 C 1S 0.19064 0.20888 -0.24264 0.00419 -0.28436 42 1PX -0.01387 0.00132 0.02876 0.02286 -0.06189 43 1PY -0.00299 0.10641 0.12863 -0.00777 0.08033 44 1PZ -0.00943 0.02187 0.02035 0.01247 -0.07553 45 18 H 1S 0.07299 0.07649 -0.08757 0.02653 -0.16588 46 19 H 1S 0.07108 0.08023 -0.10082 0.00356 -0.14824 47 20 C 1S 0.07707 0.22342 0.24090 -0.00277 0.26917 48 1PX -0.01071 -0.02801 0.00570 0.00562 -0.07247 49 1PY -0.06180 -0.09821 0.14148 0.01474 0.12197 50 1PZ 0.01367 -0.01284 0.04531 0.00776 -0.07182 51 21 H 1S -0.00400 0.08178 0.07119 -0.00303 0.15522 52 22 H 1S 0.03102 0.09140 0.10183 -0.00342 0.15784 53 23 C 1S 0.04865 0.25477 0.25427 -0.08469 -0.12692 54 1PX 0.03812 -0.02989 0.04667 -0.10078 -0.07808 55 1PY -0.05657 0.11931 -0.07289 0.03952 0.11385 56 1PZ -0.01219 0.05110 -0.09019 -0.04952 0.08911 57 24 H 1S 0.00539 0.11454 0.11166 0.00326 -0.05084 58 25 H 1S 0.03410 0.09613 0.09605 -0.09999 -0.06427 59 26 C 1S -0.12154 0.22912 -0.23705 0.07906 0.29701 60 1PX 0.02178 0.07191 0.04249 -0.05182 -0.05315 61 1PY 0.00351 0.04467 -0.00526 0.02424 0.09408 62 1PZ -0.03247 -0.11467 -0.12608 -0.02482 -0.04748 63 27 H 1S -0.04671 0.10293 -0.10767 0.03463 0.15637 64 28 H 1S -0.05287 0.08334 -0.07343 0.07370 0.16987 65 29 C 1S -0.14218 -0.24155 -0.25618 -0.04147 -0.23089 66 1PX 0.02195 0.06530 -0.08680 -0.03024 -0.01056 67 1PY -0.02889 0.04236 -0.07577 0.02889 0.08645 68 1PZ 0.00823 -0.09387 0.05530 -0.01808 -0.13805 69 30 H 1S -0.01475 -0.09266 -0.09218 -0.05260 -0.12890 70 31 H 1S -0.05388 -0.10505 -0.11618 -0.02333 -0.13056 71 32 C 1S -0.07438 -0.21067 0.25945 0.01568 -0.03418 72 1PX -0.03982 -0.10489 -0.13054 -0.01621 -0.16862 73 1PY -0.03652 -0.07708 -0.06683 0.00644 -0.03368 74 1PZ 0.00537 -0.03632 -0.01215 -0.00589 -0.09856 75 33 H 1S -0.01882 -0.08493 0.10231 0.00224 -0.06653 76 34 H 1S -0.03361 -0.08305 0.10669 0.01577 0.02819 11 12 13 14 15 O O O O O Eigenvalues -- -0.81842 -0.76165 -0.74128 -0.62451 -0.60478 1 1 C 1S -0.07295 0.22623 -0.01906 0.06328 -0.15811 2 1PX 0.11161 0.08963 0.06517 -0.19688 0.13455 3 1PY 0.11253 0.13364 0.01646 -0.10489 0.09943 4 1PZ -0.02012 -0.03120 0.03781 0.03060 0.06055 5 2 C 1S 0.20814 -0.05440 0.12044 0.02731 0.08363 6 1PX 0.05460 -0.20475 -0.00723 0.09729 -0.06551 7 1PY -0.01571 0.01232 -0.06357 -0.13018 -0.06595 8 1PZ 0.02173 -0.14531 0.02937 0.16784 0.06327 9 3 C 1S -0.06140 -0.12295 -0.10724 0.02559 -0.12719 10 1PX 0.02014 -0.14118 -0.00286 0.17141 -0.16784 11 1PY -0.16772 0.12082 -0.05768 0.00569 0.08642 12 1PZ 0.05726 -0.14604 0.04868 0.15355 -0.02499 13 4 C 1S -0.17713 0.21558 -0.03838 0.07764 0.08871 14 1PX 0.02592 -0.05288 -0.00476 0.00322 0.01761 15 1PY 0.13640 -0.07822 0.12634 0.24670 0.04245 16 1PZ -0.01649 -0.01889 -0.00152 0.01592 0.19016 17 5 C 1S -0.00179 -0.13602 0.01960 -0.02149 -0.13990 18 1PX -0.10715 0.21057 -0.04642 -0.03676 -0.07720 19 1PY -0.04232 0.01327 0.03047 0.27565 -0.20141 20 1PZ -0.07205 0.15601 -0.01936 -0.04647 0.11488 21 6 C 1S 0.12698 -0.11409 -0.01126 0.01515 0.14208 22 1PX -0.01245 0.11552 -0.02233 -0.26476 -0.04767 23 1PY 0.04414 -0.17843 0.03909 -0.13640 0.12336 24 1PZ -0.04511 0.17147 -0.00528 -0.03009 -0.05084 25 7 H 1S 0.11245 -0.12831 0.08792 0.16291 0.09364 26 8 H 1S -0.01218 -0.16364 -0.03415 0.15825 -0.16614 27 9 H 1S 0.02810 -0.15186 0.03676 0.15790 -0.19987 28 10 H 1S 0.07132 -0.14334 0.00915 0.18408 0.10577 29 11 C 1S -0.20240 -0.23225 -0.06275 -0.09461 0.01503 30 1PX -0.12223 -0.03857 -0.05493 0.07495 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5 C 1S -0.01268 0.00658 -0.09158 0.01691 -0.01089 18 1PX 0.13623 0.05922 -0.05264 -0.09460 -0.06027 19 1PY -0.11088 0.02970 0.34397 -0.05796 0.07600 20 1PZ 0.14725 0.03677 -0.14936 -0.03101 -0.06098 21 6 C 1S 0.04946 0.03083 0.08385 -0.05212 0.00822 22 1PX -0.12950 0.17733 0.24178 -0.16506 -0.06889 23 1PY -0.00839 -0.01781 0.18620 -0.03279 0.04256 24 1PZ -0.08709 0.12273 0.06834 -0.08612 -0.05912 25 7 H 1S 0.17908 0.00630 -0.21920 -0.04447 -0.03249 26 8 H 1S -0.11614 0.15835 0.14824 -0.12223 -0.02050 27 9 H 1S 0.18494 0.01270 -0.21585 -0.02039 -0.07357 28 10 H 1S -0.16342 0.14244 0.14961 -0.11178 -0.06438 29 11 C 1S -0.07914 -0.11902 0.03000 0.08980 0.19018 30 1PX -0.02746 -0.12074 -0.04174 0.12266 0.00760 31 1PY 0.03773 -0.00872 0.08846 0.11589 0.00230 32 1PZ -0.04557 0.10730 -0.14102 -0.02902 0.00197 33 12 H 1S 0.09141 0.06789 0.09512 -0.02498 -0.11046 34 13 H 1S 0.02677 0.08099 -0.08026 0.01049 -0.10439 35 14 C 1S 0.00097 -0.14200 0.00341 -0.09660 0.12071 36 1PX 0.10576 -0.00197 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0.92763 47 20 C 1S 1.22072 48 1PX 0.99508 49 1PY 0.93468 50 1PZ 1.01180 51 21 H 1S 0.90695 52 22 H 1S 0.92895 53 23 C 1S 1.20847 54 1PX 0.99074 55 1PY 0.93210 56 1PZ 0.98852 57 24 H 1S 0.91236 58 25 H 1S 0.91331 59 26 C 1S 1.22307 60 1PX 0.98721 61 1PY 0.98554 62 1PZ 0.95610 63 27 H 1S 0.92326 64 28 H 1S 0.91734 65 29 C 1S 1.21978 66 1PX 0.96922 67 1PY 1.00504 68 1PZ 0.96615 69 30 H 1S 0.90936 70 31 H 1S 0.92815 71 32 C 1S 1.21853 72 1PX 0.95413 73 1PY 0.98411 74 1PZ 0.99315 75 33 H 1S 0.92434 76 34 H 1S 0.92604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.073885 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124767 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075337 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125130 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122699 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 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0.000000 0.000000 0.000000 0.912360 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.913308 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.151927 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.923261 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.917339 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 4.160202 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909363 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.928151 0.000000 0.000000 0.000000 32 C 0.000000 4.149924 0.000000 0.000000 33 H 0.000000 0.000000 0.924345 0.000000 34 H 0.000000 0.000000 0.000000 0.926043 Mulliken atomic charges: 1 1 C -0.073885 2 C -0.125137 3 C -0.124767 4 C -0.075337 5 C -0.125130 6 C -0.122699 7 H 0.129482 8 H 0.129561 9 H 0.129490 10 H 0.129673 11 C -0.119945 12 H 0.084951 13 H 0.087544 14 C -0.151410 15 H 0.079196 16 H 0.076432 17 C -0.154091 18 H 0.087935 19 H 0.072365 20 C -0.162276 21 H 0.093054 22 H 0.071047 23 C -0.119830 24 H 0.087640 25 H 0.086692 26 C -0.151927 27 H 0.076739 28 H 0.082661 29 C -0.160202 30 H 0.090637 31 H 0.071849 32 C -0.149924 33 H 0.075655 34 H 0.073957 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073885 2 C 0.004345 3 C 0.004794 4 C -0.075337 5 C 0.004360 6 C 0.006974 11 C 0.052550 14 C 0.004218 17 C 0.006209 20 C 0.001824 23 C 0.054502 26 C 0.007474 29 C 0.002284 32 C -0.000312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.080446 2 C -0.118116 3 C -0.118545 4 C -0.083149 5 C -0.124253 6 C -0.121648 7 H 0.117054 8 H 0.116693 9 H 0.116399 10 H 0.116300 11 C 0.027373 12 H 0.026992 13 H 0.027119 14 C -0.028799 15 H 0.016614 16 H 0.008568 17 C -0.034120 18 H 0.030761 19 H 0.006650 20 C -0.040364 21 H 0.043481 22 H 0.005312 23 C 0.029815 24 H 0.026986 25 H 0.029613 26 C -0.038460 27 H 0.011098 28 H 0.020681 29 C -0.043687 30 H 0.038357 31 H 0.005420 32 C -0.008905 33 H 0.011171 34 H 0.008042 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.080446 2 C -0.001062 3 C -0.001852 4 C -0.083149 5 C -0.007855 6 C -0.005349 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.081484 12 H 0.000000 13 H 0.000000 14 C -0.003617 15 H 0.000000 16 H 0.000000 17 C 0.003291 18 H 0.000000 19 H 0.000000 20 C 0.008429 21 H 0.000000 22 H 0.000000 23 C 0.086414 24 H 0.000000 25 H 0.000000 26 C -0.006681 27 H 0.000000 28 H 0.000000 29 C 0.000091 30 H 0.000000 31 H 0.000000 32 C 0.010309 33 H 0.000000 34 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4665 Y= 0.2689 Z= 0.6240 Tot= 0.8242 N-N= 5.268460539125D+02 E-N=-9.497212790763D+02 KE=-5.244218922440D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.489414 -1.425631 2 O -1.358119 -1.309710 3 O -1.349428 -1.308549 4 O -1.188679 -1.147135 5 O -1.167408 -1.124896 6 O -1.159858 -1.111201 7 O -0.994444 -0.965256 8 O -0.974383 -0.948346 9 O -0.863286 -0.841690 10 O -0.840584 -0.838774 11 O -0.818423 -0.813169 12 O -0.761651 -0.760718 13 O -0.741282 -0.770225 14 O -0.624512 -0.630656 15 O -0.604781 -0.625424 16 O -0.599666 -0.586645 17 O -0.596655 -0.619405 18 O -0.565845 -0.596929 19 O -0.554889 -0.580461 20 O -0.538739 -0.544806 21 O -0.523950 -0.555342 22 O -0.522642 -0.544513 23 O -0.517980 -0.533857 24 O -0.501964 -0.496777 25 O -0.483353 -0.514952 26 O -0.476249 -0.510198 27 O -0.465501 -0.498243 28 O -0.453519 -0.491049 29 O -0.438463 -0.443128 30 O -0.434419 -0.478598 31 O -0.429508 -0.468803 32 O -0.425620 -0.466413 33 O -0.417834 -0.470024 34 O -0.407764 -0.474420 35 O -0.405854 -0.469087 36 O -0.400604 -0.461465 37 O -0.348838 -0.404813 38 O -0.329329 -0.389783 39 V 0.014091 -0.292960 40 V 0.022444 -0.286977 41 V 0.097088 -0.252757 42 V 0.133061 -0.280388 43 V 0.137561 -0.273039 44 V 0.141784 -0.281227 45 V 0.142158 -0.282831 46 V 0.144872 -0.267947 47 V 0.149212 -0.261513 48 V 0.153222 -0.308366 49 V 0.155975 -0.228367 50 V 0.157851 -0.241616 51 V 0.161351 -0.261799 52 V 0.162037 -0.270077 53 V 0.162683 -0.270771 54 V 0.164174 -0.245598 55 V 0.168336 -0.273471 56 V 0.169358 -0.275537 57 V 0.174351 -0.282513 58 V 0.174472 -0.292634 59 V 0.176149 -0.253532 60 V 0.177256 -0.287265 61 V 0.180209 -0.252605 62 V 0.182111 -0.272567 63 V 0.183225 -0.233448 64 V 0.187427 -0.253136 65 V 0.188709 -0.266037 66 V 0.191057 -0.238083 67 V 0.193832 -0.212446 68 V 0.195470 -0.213583 69 V 0.196394 -0.211034 70 V 0.198046 -0.235308 71 V 0.200461 -0.257378 72 V 0.201794 -0.266096 73 V 0.207133 -0.184632 74 V 0.212439 -0.199869 75 V 0.213922 -0.157788 76 V 0.228094 -0.182119 Total kinetic energy from orbitals=-5.244218922440D+01 Exact polarizability: 109.565 18.438 130.974 14.965 -9.909 90.494 Approx polarizability: 85.959 10.817 97.454 20.148 -12.885 67.778 Leave Link 601 at Thu May 6 19:22:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 19:22:53 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 6 19:22:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl=100127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 6 19:22:54 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.83524596D-01 1.05805924D-01 2.45481455D-01 Polarizability= 1.09564566D+02 1.84382246D+01 1.30974410D+02 1.49654538D+01-9.90916543D+00 9.04939981D+01 HyperPolar = 3.49410384D+01 2.74822460D+01 1.81953217D+01 -5.34418413D+01-1.46062601D+01-1.55746196D+01 -4.07874014D+01-1.79204652D+00-1.72406460D+00 -1.28365645D-01 Cartesian Forces: Max 0.015987901 RMS 0.005697599 Leave Link 716 at Thu May 6 19:22:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 6 19:22:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.3545781961 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Thu May 6 19:22:54 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.020D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 6 19:22:55 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 19:22:55 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) SCF restart from the checkpoint file: /work/mvacher/gdv/OniomCI/testgdvh08_IOp.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 6 19:22:55 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 6 19:22:56 2010, MaxMem= 117964800 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. First order MCSCF but last itn is Quadratic Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.759361 ITN= 1 MaxIt= 64 E= -230.7593609183 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7593609188 DE=-5.15D-10 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7593609190 ( 1) 0.9350966 ( 3)-0.1633935 ( 31)-0.1486172 ( 17)-0.1400064 ( 13) 0.1179480 ( 36) 0.1154265 ( 64)-0.1139715 ( 60)-0.0424345 ( 29)-0.0411770 ( 101)-0.0406221 ( 42)-0.0353376 ( 69)-0.0350479 ( 67) 0.0349520 ( 40)-0.0332809 ( 11)-0.0314881 ( 78) 0.0313312 ( 14)-0.0305189 ( 105) 0.0280825 ( 142)-0.0268121 ( 135) 0.0153627 ( 171) 0.0148944 ( 57) 0.0143885 ( 53) 0.0140982 ( 160)-0.0130619 ( 50)-0.0119027 ( 51)-0.0115720 ( 91) 0.0113457 ( 84) 0.0109721 ( 145) 0.0109699 ( 116)-0.0104327 ( 163) 0.0103346 ( 98) 0.0098588 ( 133) 0.0087736 ( 110) 0.0082406 ( 131) 0.0079039 ( 122) 0.0073435 ( 146) 0.0071267 ( 126)-0.0066503 ( 93) 0.0066424 ( 55) 0.0064891 ( 46) 0.0062756 ( 82) 0.0061677 ( 121)-0.0061325 ( 175)-0.0052286 ( 128) 0.0041181 ( 119) 0.0037510 ( 158) 0.0017657 ( 162) 0.0017164 ( 70) 0.0007424 ( 71)-0.0007142 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195659D+01 2 -0.173688D-06 0.189620D+01 3 -0.162277D-07 0.123227D-07 0.188660D+01 4 -0.463495D-06 -0.204610D-06 0.120837D-06 0.114727D+00 5 0.521673D-06 0.101418D-07 0.316474D-06 -0.103949D-07 0.104854D+00 6 0.900813D-07 -0.183975D-06 -0.831204D-08 -0.402063D-07 -0.199940D-06 6 6 0.410291D-01 MCSCF converged. Leave Link 510 at Thu May 6 19:26:02 2010, MaxMem= 117964800 cpu: 185.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 6 19:26:02 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Thu May 6 19:26:03 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1003.exe) NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 2 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 2 NMatS0= 2 NMatT0= 0 NMatD0= 2 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. Leave Link 1003 at Thu May 6 19:26:56 2010, MaxMem= 117964800 cpu: 52.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.00055 0.21927 -0.35558 0.65718 0.02935 2 2S 0.00001 0.00590 -0.00990 0.01843 0.00081 3 2PX -0.00010 -0.00013 0.00007 0.00002 -0.00008 4 2PY 0.00004 0.00005 -0.00008 0.00024 0.00004 5 2PZ -0.00008 0.00019 -0.00012 0.00012 -0.00006 6 3S -0.00019 0.00055 -0.00101 -0.00949 -0.00016 7 3PX 0.00082 0.00025 -0.00100 -0.00065 0.00093 8 3PY -0.00051 0.00068 -0.00148 -0.00102 -0.00042 9 3PZ 0.00076 -0.00009 0.00026 0.00015 0.00078 10 4XX -0.00004 -0.00069 0.00099 -0.00111 -0.00019 11 4YY 0.00002 -0.00063 0.00101 -0.00128 -0.00001 12 4ZZ 0.00004 -0.00070 0.00098 -0.00132 -0.00001 13 4XY 0.00000 0.00005 -0.00003 0.00004 -0.00004 14 4XZ 0.00000 -0.00005 0.00008 0.00024 -0.00002 15 4YZ -0.00003 0.00003 0.00000 -0.00026 -0.00009 16 2 C 1S 0.49231 0.42536 -0.44539 -0.16047 0.52464 17 2S 0.01378 0.01171 -0.01262 -0.00460 0.01482 18 2PX -0.00013 -0.00011 0.00000 0.00004 -0.00002 19 2PY 0.00005 0.00005 -0.00019 0.00004 0.00018 20 2PZ 0.00004 0.00018 -0.00002 0.00020 -0.00007 21 3S -0.00388 -0.00292 0.00814 0.00383 -0.00873 22 3PX 0.00052 0.00010 -0.00007 -0.00115 0.00016 23 3PY 0.00040 0.00033 0.00212 0.00010 -0.00149 24 3PZ 0.00024 0.00002 -0.00081 -0.00046 0.00059 25 4XX -0.00112 -0.00098 0.00080 0.00007 -0.00085 26 4YY -0.00113 -0.00099 0.00077 0.00028 -0.00078 27 4ZZ -0.00119 -0.00107 0.00095 0.00022 -0.00112 28 4XY 0.00002 0.00001 -0.00012 -0.00009 0.00022 29 4XZ 0.00007 0.00010 -0.00010 -0.00015 0.00017 30 4YZ -0.00003 -0.00006 0.00007 0.00003 -0.00008 31 3 C 1S 0.55349 0.45970 0.38521 -0.15491 -0.49092 32 2S 0.01552 0.01268 0.01094 -0.00444 -0.01388 33 2PX -0.00013 -0.00010 -0.00015 -0.00001 0.00016 34 2PY 0.00007 0.00008 -0.00011 -0.00004 0.00009 35 2PZ 0.00004 0.00018 0.00005 0.00021 0.00005 36 3S -0.00515 -0.00356 -0.00764 0.00390 0.00853 37 3PX 0.00026 -0.00010 0.00184 -0.00078 -0.00138 38 3PY -0.00048 -0.00021 0.00123 0.00091 -0.00073 39 3PZ 0.00040 0.00010 0.00059 -0.00052 -0.00045 40 4XX -0.00125 -0.00104 -0.00072 0.00026 0.00089 41 4YY -0.00119 -0.00103 -0.00057 0.00006 0.00059 42 4ZZ -0.00132 -0.00114 -0.00080 0.00020 0.00102 43 4XY 0.00002 0.00001 0.00007 0.00008 -0.00013 44 4XZ 0.00008 0.00011 0.00010 -0.00012 -0.00013 45 4YZ -0.00006 -0.00007 -0.00007 0.00012 0.00015 46 4 C 1S 0.02812 0.22096 0.35063 0.67941 0.00156 47 2S 0.00077 0.00594 0.00976 0.01906 0.00004 48 2PX -0.00011 -0.00012 -0.00010 -0.00021 0.00007 49 2PY 0.00006 0.00009 0.00002 -0.00014 -0.00004 50 2PZ -0.00007 0.00020 0.00014 0.00017 0.00006 51 3S 0.00020 0.00060 0.00101 -0.00997 -0.00003 52 3PX 0.00081 -0.00039 -0.00078 0.00056 -0.00089 53 3PY -0.00059 -0.00065 -0.00162 0.00121 0.00046 54 3PZ 0.00076 0.00003 -0.00018 0.00006 -0.00076 55 4XX -0.00009 -0.00070 -0.00102 -0.00126 -0.00005 56 4YY -0.00011 -0.00063 -0.00095 -0.00118 0.00009 57 4ZZ -0.00006 -0.00070 -0.00097 -0.00138 -0.00005 58 4XY 0.00004 0.00005 0.00000 -0.00005 -0.00009 59 4XZ 0.00001 -0.00006 -0.00005 0.00036 -0.00005 60 4YZ 0.00002 0.00002 0.00006 -0.00008 -0.00008 61 5 C 1S -0.44770 0.48771 0.46791 -0.16520 0.49521 62 2S -0.01256 0.01346 0.01326 -0.00474 0.01398 63 2PX -0.00002 -0.00012 -0.00009 -0.00020 0.00001 64 2PY -0.00001 0.00009 -0.00015 0.00006 -0.00016 65 2PZ -0.00013 0.00019 0.00011 0.00004 0.00008 66 3S 0.00365 -0.00354 -0.00858 0.00414 -0.00833 67 3PX 0.00055 -0.00026 0.00002 0.00091 -0.00006 68 3PY 0.00031 -0.00027 0.00214 0.00002 0.00133 69 3PZ 0.00018 0.00005 -0.00097 0.00096 -0.00072 70 4XX 0.00103 -0.00114 -0.00087 0.00008 -0.00083 71 4YY 0.00102 -0.00113 -0.00077 0.00022 -0.00071 72 4ZZ 0.00106 -0.00119 -0.00098 0.00026 -0.00102 73 4XY -0.00003 0.00002 0.00012 -0.00005 0.00022 74 4XZ -0.00006 0.00012 0.00014 -0.00018 0.00018 75 4YZ 0.00002 -0.00007 -0.00004 -0.00004 -0.00005 76 6 C 1S -0.49075 0.51322 -0.41958 -0.14527 -0.47899 77 2S -0.01378 0.01418 -0.01191 -0.00417 -0.01354 78 2PX -0.00001 -0.00013 -0.00008 -0.00014 -0.00015 79 2PY -0.00001 0.00007 -0.00016 0.00013 -0.00009 80 2PZ -0.00014 0.00019 -0.00008 0.00003 -0.00007 81 3S 0.00462 -0.00396 0.00815 0.00356 0.00829 82 3PX 0.00028 0.00005 0.00179 0.00039 0.00119 83 3PY -0.00048 0.00033 0.00134 -0.00072 0.00073 84 3PZ 0.00036 -0.00002 0.00077 0.00089 0.00064 85 4XX 0.00112 -0.00119 0.00078 0.00019 0.00087 86 4YY 0.00107 -0.00116 0.00065 0.00011 0.00059 87 4ZZ 0.00114 -0.00124 0.00086 0.00020 0.00097 88 4XY -0.00003 0.00003 -0.00010 0.00006 -0.00015 89 4XZ -0.00006 0.00012 -0.00009 -0.00006 -0.00012 90 4YZ 0.00006 -0.00008 0.00011 0.00018 0.00017 91 7 H 1S -0.00011 -0.00010 0.00011 0.00001 -0.00008 92 2S 0.00082 0.00089 -0.00045 -0.00021 0.00078 93 8 H 1S -0.00013 -0.00011 -0.00010 0.00001 0.00007 94 2S 0.00088 0.00093 0.00035 -0.00020 -0.00072 95 9 H 1S 0.00010 -0.00012 -0.00011 0.00001 -0.00007 96 2S -0.00073 0.00098 0.00049 -0.00021 0.00075 97 10 H 1S 0.00011 -0.00012 0.00010 0.00000 0.00007 98 2S -0.00076 0.00103 -0.00041 -0.00020 -0.00071 99 11 H 1S 0.00000 -0.00010 0.00010 -0.00010 -0.00001 100 2S -0.00001 0.00052 -0.00099 0.00114 0.00006 101 12 H 1S -0.00001 -0.00011 -0.00010 -0.00010 0.00000 102 2S 0.00008 0.00053 0.00099 0.00117 0.00000 6 7 8 9 10 O O O O O 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0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00009 0.00010 0.00014 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 -0.00019 -0.00002 -0.00057 -0.00007 96 2S 0.00015 -0.00214 -0.00019 -0.00639 -0.00085 97 10 H 1S -0.00203 0.03112 0.07296 0.00143 0.02188 98 2S -0.00108 0.01233 0.03735 0.00076 0.01161 99 11 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00018 100 2S 0.00015 -0.00218 0.00000 -0.00512 -0.00232 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00016 0.00021 -0.00001 81 82 83 84 85 81 3S 0.17730 82 3PX 0.00000 0.13657 83 3PY 0.00000 0.00000 0.07316 84 3PZ 0.00000 0.00000 0.00000 0.13482 85 4XX 0.00379 0.00000 0.00000 0.00000 0.00183 86 4YY 0.00172 0.00000 0.00000 0.00000 -0.00033 87 4ZZ -0.00139 0.00000 0.00000 0.00000 -0.00004 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 -0.00001 0.00006 0.00007 0.00000 92 2S 0.00039 0.00046 0.00062 0.00076 -0.00001 93 8 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 94 2S 0.00011 -0.00007 0.00000 0.00001 0.00000 95 9 H 1S -0.00125 0.00033 -0.00411 -0.00130 -0.00001 96 2S -0.00358 0.00020 -0.01013 -0.00260 -0.00024 97 10 H 1S 0.03640 0.05719 0.00098 0.01633 0.00673 98 2S 0.01924 0.04404 0.00081 0.01303 0.00503 99 11 H 1S -0.00106 -0.00048 -0.00378 -0.00060 -0.00001 100 2S -0.00316 -0.00069 -0.00865 -0.00330 -0.00012 101 12 H 1S 0.00001 0.00001 0.00012 -0.00003 0.00000 102 2S 0.00033 0.00069 0.00115 -0.00017 -0.00001 86 87 88 89 90 86 4YY 0.00139 87 4ZZ -0.00019 0.00071 88 4XY 0.00000 0.00000 0.00123 89 4XZ 0.00000 0.00000 0.00000 0.00136 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00007 0.00000 -0.00001 0.00000 0.00003 96 2S 0.00022 0.00014 -0.00005 0.00000 0.00012 97 10 H 1S -0.00112 0.00008 0.00018 0.00353 0.00014 98 2S -0.00258 0.00024 0.00002 0.00051 0.00004 99 11 H 1S 0.00006 0.00000 0.00001 0.00001 0.00002 100 2S 0.00039 -0.00016 0.00004 0.00003 -0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.20996 92 2S 0.08841 0.09656 93 8 H 1S -0.00001 -0.00038 0.20996 94 2S -0.00038 -0.00122 0.08851 0.09671 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21001 96 2S 0.00000 0.00001 0.00000 -0.00010 0.08849 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00010 0.00000 0.00001 -0.00038 99 11 H 1S -0.00001 -0.00032 0.00000 0.00000 0.00000 100 2S -0.00032 -0.00100 0.00000 -0.00012 0.00000 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00032 -0.00001 102 2S 0.00000 -0.00012 -0.00032 -0.00101 -0.00033 96 97 98 99 100 96 2S 0.09665 97 10 H 1S -0.00038 0.21000 98 2S -0.00122 0.08846 0.09665 99 11 H 1S 0.00000 -0.00001 -0.00033 0.21079 100 2S -0.00012 -0.00033 -0.00099 0.08779 0.09495 101 12 H 1S -0.00033 0.00000 0.00000 0.00000 0.00000 102 2S -0.00102 0.00000 -0.00012 0.00000 0.00002 101 102 101 12 H 1S 0.21055 102 2S 0.08805 0.09558 Gross orbital populations: 1 1 1 C 1S 1.99655 2 2S 0.66535 3 2PX 0.70632 4 2PY 0.67857 5 2PZ 0.62729 6 3S 0.49467 7 3PX 0.26702 8 3PY 0.35897 9 3PZ 0.33574 10 4XX 0.01850 11 4YY 0.01023 12 4ZZ -0.00014 13 4XY 0.01304 14 4XZ 0.00984 15 4YZ 0.00752 16 2 C 1S 1.99657 17 2S 0.66646 18 2PX 0.69864 19 2PY 0.70862 20 2PZ 0.60166 21 3S 0.49880 22 3PX 0.25418 23 3PY 0.29737 24 3PZ 0.41384 25 4XX 0.01311 26 4YY 0.01960 27 4ZZ -0.00287 28 4XY 0.01201 29 4XZ 0.00741 30 4YZ 0.00972 31 3 C 1S 1.99657 32 2S 0.66641 33 2PX 0.68045 34 2PY 0.72895 35 2PZ 0.59912 36 3S 0.50008 37 3PX 0.36046 38 3PY 0.19696 39 3PZ 0.40757 40 4XX 0.01608 41 4YY 0.01836 42 4ZZ -0.00394 43 4XY 0.01173 44 4XZ 0.00847 45 4YZ 0.00830 46 4 C 1S 1.99655 47 2S 0.66499 48 2PX 0.66186 49 2PY 0.72948 50 2PZ 0.62037 51 3S 0.49545 52 3PX 0.30383 53 3PY 0.31474 54 3PZ 0.34250 55 4XX 0.00501 56 4YY 0.03130 57 4ZZ -0.00206 58 4XY 0.00868 59 4XZ 0.00659 60 4YZ 0.00946 61 5 C 1S 1.99657 62 2S 0.66640 63 2PX 0.67046 64 2PY 0.71628 65 2PZ 0.62171 66 3S 0.50016 67 3PX 0.29604 68 3PY 0.29010 69 3PZ 0.37903 70 4XX 0.00845 71 4YY 0.02274 72 4ZZ -0.00168 73 4XY 0.01184 74 4XZ 0.00763 75 4YZ 0.00999 76 6 C 1S 1.99657 77 2S 0.66637 78 2PX 0.67260 79 2PY 0.71152 80 2PZ 0.62450 81 3S 0.49940 82 3PX 0.37540 83 3PY 0.22027 84 3PZ 0.36936 85 4XX 0.01802 86 4YY 0.01516 87 4ZZ -0.00131 88 4XY 0.00984 89 4XZ 0.00830 90 4YZ 0.00896 91 7 H 1S 0.52965 92 2S 0.27750 93 8 H 1S 0.52964 94 2S 0.27785 95 9 H 1S 0.52975 96 2S 0.27774 97 10 H 1S 0.52974 98 2S 0.27759 99 11 H 1S 0.53183 100 2S 0.27340 101 12 H 1S 0.53119 102 2S 0.27452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949840 0.523083 -0.047857 -0.036728 -0.047880 0.522777 2 C 0.523083 4.936363 0.529754 -0.047870 -0.024544 -0.049683 3 C -0.047857 0.529754 4.937556 0.521875 -0.049727 -0.024426 4 C -0.036728 -0.047870 0.521875 4.951301 0.521967 -0.047941 5 C -0.047880 -0.024544 -0.049727 0.521967 4.938165 0.529617 6 C 0.522777 -0.049683 -0.024426 -0.047941 0.529617 4.936312 7 H -0.032556 0.387085 -0.032544 0.002847 0.000080 0.002776 8 H 0.002829 -0.032641 0.387241 -0.032637 0.002795 0.000079 9 H 0.002827 0.000083 0.002796 -0.032812 0.387285 -0.032442 10 H -0.032862 0.002798 0.000075 0.002841 -0.032388 0.387154 11 H 0.385771 -0.031796 0.002543 0.000231 0.002529 -0.031806 12 H 0.000234 0.002513 -0.031735 0.385683 -0.032186 0.002548 7 8 9 10 11 12 1 C -0.032556 0.002829 0.002827 -0.032862 0.385771 0.000234 2 C 0.387085 -0.032641 0.000083 0.002798 -0.031796 0.002513 3 C -0.032544 0.387241 0.002796 0.000075 0.002543 -0.031735 4 C 0.002847 -0.032637 -0.032812 0.002841 0.000231 0.385683 5 C 0.000080 0.002795 0.387285 -0.032388 0.002529 -0.032186 6 C 0.002776 0.000079 -0.032442 0.387154 -0.031806 0.002548 7 H 0.483332 -0.001996 0.000009 -0.000101 -0.001654 -0.000125 8 H -0.001996 0.483690 -0.000101 0.000009 -0.000123 -0.001662 9 H 0.000009 -0.000101 0.483644 -0.001982 -0.000124 -0.001692 10 H -0.000101 0.000009 -0.001982 0.483567 -0.001656 -0.000125 11 H -0.001654 -0.000123 -0.000124 -0.001656 0.481308 0.000017 12 H -0.000125 -0.001662 -0.001692 -0.000125 0.000017 0.482238 Mulliken atomic charges: 1 1 C -0.189478 2 C -0.195143 3 C -0.195551 4 C -0.188758 5 C -0.195712 6 C -0.194963 7 H 0.192849 8 H 0.192519 9 H 0.192509 10 H 0.192671 11 H 0.194763 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.194294 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005285 2 C -0.002294 3 C -0.003032 4 C 0.005536 5 C -0.003203 6 C -0.002292 14 C 0.000000 17 C 0.000000 20 C 0.000000 26 C 0.000000 29 C 0.000000 32 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1185.8264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3184 Y= 0.1855 Z= 0.4755 Tot= 0.6016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2408 YY= -33.7398 ZZ= -36.4846 XY= 1.6632 XZ= 3.4491 YZ= -2.8235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5809 YY= 1.0820 ZZ= -1.6628 XY= 1.6632 XZ= 3.4491 YZ= -2.8235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -77.6564 YYY= 208.5512 ZZZ= 36.2616 XYY= -30.7946 XXY= 69.9560 XXZ= 17.0116 XZZ= -29.4804 YZZ= 75.7418 YYZ= 23.1825 XYZ= -7.2487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.4008 YYYY= -1116.9254 ZZZZ= -166.1017 XXXY= 140.9530 XXXZ= -8.3590 YYYX= 155.6141 YYYZ= -87.4002 ZZZX= -21.0083 ZZZY= -44.4184 XXYY= -240.8682 XXZZ= -82.1977 YYZZ= -226.2774 XXYZ= -23.2229 YYXZ= 11.6583 ZZXY= 50.5124 N-N= 2.033545781961D+02 E-N=-9.439622330312D+02 KE= 2.305674461890D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.993803 2 O 0.000000 15.989164 3 O 0.000000 15.998596 4 O 0.000000 16.007294 5 O 0.000000 16.009332 6 O 0.000000 16.014589 7 O 0.000000 1.440394 8 O 0.000000 1.555366 9 O 0.000000 1.550602 10 O 0.000000 1.418075 11 O 0.000000 1.424239 12 O 0.000000 0.927008 13 O 0.000000 1.259780 14 O 0.000000 1.429902 15 O 0.000000 1.186685 16 O 0.000000 1.191005 17 O 0.000000 1.375757 18 O 0.000000 1.376745 19 O 0.000000 0.901027 20 O 0.000000 1.071029 21 O 0.000000 1.075528 22 V 0.000000 1.638121 23 V 0.000000 1.650383 24 V 0.000000 2.117331 25 V 0.000000 0.822184 26 V 0.000000 0.819963 27 V 0.000000 1.007985 28 V 0.000000 0.916484 29 V 0.000000 1.006704 30 V 0.000000 0.807408 31 V 0.000000 1.336287 32 V 0.000000 1.337071 33 V 0.000000 1.285519 34 V 0.000000 1.294906 35 V 0.000000 1.467521 36 V 0.000000 1.696624 37 V 0.000000 1.988297 38 V 0.000000 2.143257 39 V 0.000000 2.465236 40 V 0.000000 2.500291 41 V 0.000000 2.058442 42 V 0.000000 2.010525 43 V 0.000000 1.614809 44 V 0.000000 1.963563 45 V 0.000000 1.974881 46 V 0.000000 1.868860 47 V 0.000000 2.253895 48 V 0.000000 1.523603 49 V 0.000000 1.961608 50 V 0.000000 2.761992 51 V 0.000000 2.870509 52 V 0.000000 2.111706 53 V 0.000000 2.721148 54 V 0.000000 2.512923 55 V 0.000000 2.780715 56 V 0.000000 2.532969 57 V 0.000000 2.689153 58 V 0.000000 2.337116 59 V 0.000000 2.532411 60 V 0.000000 2.723555 61 V 0.000000 3.261374 62 V 0.000000 2.326984 63 V 0.000000 2.115541 64 V 0.000000 2.801765 65 V 0.000000 2.942774 66 V 0.000000 3.242257 67 V 0.000000 10.287341 68 V 0.000000 4.084008 69 V 0.000000 3.487924 70 V 0.000000 5.141803 71 V 0.000000 3.585545 72 V 0.000000 2.677628 73 V 0.000000 3.956115 74 V 0.000000 4.227760 75 V 0.000000 10.144733 76 V 0.000000 3.613731 77 V 0.000000 4.425491 78 V 0.000000 3.534660 79 V 0.000000 2.547819 80 V 0.000000 10.179452 81 V 0.000000 3.426571 82 V 0.000000 3.542450 83 V 0.000000 4.414035 84 V 0.000000 2.696584 85 V 0.000000 4.968702 86 V 0.000000 4.589666 87 V 0.000000 3.612581 88 V 0.000000 2.320612 89 V 0.000000 4.568284 90 V 0.000000 4.098455 91 V 0.000000 3.403137 92 V 0.000000 10.216286 93 V 0.000000 10.204392 94 V 0.000000 2.835654 95 V 0.000000 2.794640 96 V 0.000000 10.127479 97 V 0.000000 3.419075 98 V 0.000000 3.599442 99 V 0.000000 3.623193 100 V 0.000000 2.441965 101 V 0.000000 3.165923 102 V 0.000000 2.556373 Total kinetic energy from orbitals= 2.303918393879D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu May 6 19:26:56 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 19:26:57 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) TWLHES: FMTGEN WAS CALLED 434631 TIMES. Leave Link 702 at Thu May 6 19:27:03 2010, MaxMem= 117964800 cpu: 6.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 899686 KCalc= 225 KAssym= 584948 Leave Link 703 at Thu May 6 19:27:43 2010, MaxMem= 117964800 cpu: 39.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.016065092 RMS 0.003866882 Leave Link 716 at Thu May 6 19:27:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 6 19:27:44 2010, MaxMem= 117964800 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.010707402 ECS= 2.331105461 EG= 0.203450145 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.545263008 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 119.8296848424 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 6 19:27:46 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 6 19:27:46 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 6 19:27:46 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) SCF restart from the checkpoint file: /work/mvacher/gdv/OniomCI/testgdvh08_IOp.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 6 19:27:46 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.520316745894149E-01 DIIS: error= 1.08D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.520316745894149E-01 IErMin= 1 ErrMin= 1.08D-09 ErrMax= 1.08D-09 EMaxC= 1.00D-01 BMatC= 7.37D-17 BMatP= 7.37D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=7.54D-10 MaxDP=5.96D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=7.54D-10 MaxDP=5.96D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.520316745894E-01 A.U. after 2 cycles Convg = 0.7541D-09 -V/T = 1.0028 KE=-1.882931838727D+01 PE=-1.999147492944D+02 EE= 9.896641451388D+01 Leave Link 502 at Thu May 6 19:27:46 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l801.exe) Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 30 NOA= 15 NOB= 15 NVA= 15 NVB= 15 Leave Link 801 at Thu May 6 19:27:46 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Leave Link 1101 at Thu May 6 19:27:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu May 6 19:27:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 117905687. G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 8 ICntrl= 3107 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Thu May 6 19:27:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111100000000000100000000000 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=T SortEE=F KeepMc=T. MDV= 117905535 using IRadAn= 2. Keep J ints in memory in canonical form, NReq=872262. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations separately, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 39. LinEq1: Iter= 0 NonCon= 39 RMS=3.69D-01 Max=3.33D+00 NDo= 39 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=5.46D-02 Max=3.22D-01 NDo= 39 LinEq1: Iter= 2 NonCon= 39 RMS=4.75D-03 Max=2.66D-02 NDo= 39 LinEq1: Iter= 3 NonCon= 39 RMS=4.78D-04 Max=3.95D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 39 RMS=1.06D-04 Max=9.71D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 39 RMS=2.14D-05 Max=1.87D-04 NDo= 39 LinEq1: Iter= 6 NonCon= 39 RMS=3.22D-06 Max=1.87D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 39 RMS=5.03D-07 Max=3.37D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 7 RMS=9.76D-08 Max=6.43D-07 NDo= 39 LinEq1: Iter= 9 NonCon= 2 RMS=1.43D-08 Max=6.63D-08 NDo= 39 LinEq1: Iter= 10 NonCon= 0 RMS=1.68D-09 Max=1.21D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Thu May 6 19:27:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.43974 -1.15856 -1.15405 -0.85408 -0.84886 Alpha occ. eigenvalues -- -0.65893 -0.60372 -0.56520 -0.52359 -0.52340 Alpha occ. eigenvalues -- -0.49759 -0.43845 -0.43457 -0.35599 -0.34888 Alpha virt. eigenvalues -- 0.01411 0.01901 0.09888 0.15026 0.15147 Alpha virt. eigenvalues -- 0.15864 0.16139 0.16994 0.17010 0.18945 Alpha virt. eigenvalues -- 0.18965 0.20535 0.20640 0.20822 0.22438 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.43974 -1.15856 -1.15405 -0.85408 -0.84886 1 1 C 1S 0.37641 0.00251 -0.50332 0.39198 -0.01178 2 1PX 0.06024 0.14678 -0.01026 -0.06323 0.23859 3 1PY 0.10010 -0.07184 -0.02000 -0.09205 -0.11312 4 1PZ -0.01273 0.12648 0.00214 0.03757 0.20355 5 2 C 1S 0.37862 0.43702 -0.24811 -0.18558 0.34436 6 1PX -0.04819 0.07081 0.14924 -0.25965 -0.08718 7 1PY 0.09108 0.07774 0.09488 -0.12007 -0.16827 8 1PZ -0.05637 0.02244 0.04310 -0.08870 0.02713 9 3 C 1S 0.37823 0.43421 0.25317 -0.20577 -0.33289 10 1PX -0.10563 -0.02532 -0.00580 -0.05225 -0.09078 11 1PY -0.01426 -0.10102 0.17110 0.26372 -0.18269 12 1PZ -0.04942 0.03383 -0.05720 -0.11131 -0.00089 13 4 C 1S 0.37580 -0.00273 0.50333 0.39239 -0.01222 14 1PX -0.05118 0.14677 -0.01057 0.02791 -0.23828 15 1PY -0.10588 -0.07206 -0.02074 0.11283 0.11349 16 1PZ -0.00095 0.12582 0.00202 0.01548 -0.20339 17 5 C 1S 0.37814 -0.43700 0.24860 -0.18563 0.34452 18 1PX 0.03739 0.07734 0.13554 0.23260 0.07389 19 1PY -0.08444 0.07371 0.10310 0.13718 0.17622 20 1PZ 0.07246 0.01241 0.06356 0.12969 -0.00776 21 6 C 1S 0.37821 -0.43453 -0.25264 -0.20653 -0.33249 22 1PX 0.09383 -0.01780 0.00822 0.02651 0.10438 23 1PY 0.02142 -0.10554 0.16264 -0.24755 0.17447 24 1PZ 0.06738 0.02227 -0.07821 0.14992 -0.01961 25 7 H 1S 0.10089 0.16513 -0.09359 -0.11100 0.20472 26 8 H 1S 0.10073 0.16401 0.09542 -0.12295 -0.19764 27 9 H 1S 0.10081 -0.16506 0.09398 -0.11051 0.20516 28 10 H 1S 0.10081 -0.16408 -0.09557 -0.12270 -0.19788 29 11 H 1S 0.10296 0.00086 -0.19217 0.23209 -0.00715 30 12 H 1S 0.10290 -0.00135 0.19191 0.23177 -0.00642 6 7 8 9 10 O O O O O Eigenvalues -- -0.65893 -0.60372 -0.56520 -0.52359 -0.52340 1 1 C 1S 0.04228 -0.22955 -0.00092 0.01115 0.06333 2 1PX -0.19485 0.14432 0.28862 0.13094 0.25429 3 1PY -0.25789 0.14581 -0.14249 0.01857 0.32861 4 1PZ 0.07785 -0.08561 0.25122 0.05199 -0.14055 5 2 C 1S 0.03633 0.23352 0.00180 0.05066 0.00863 6 1PX 0.11354 0.08009 -0.33206 -0.13345 -0.13911 7 1PY -0.23366 -0.15465 -0.22685 0.34077 0.04723 8 1PZ 0.20689 0.09156 -0.06891 -0.23295 -0.13249 9 3 C 1S 0.03742 -0.23376 0.00079 0.04472 -0.02658 10 1PX 0.26745 -0.18012 0.00238 -0.30426 0.23613 11 1PY 0.05098 -0.02643 0.39451 -0.11524 -0.03774 12 1PZ 0.19010 -0.07629 -0.10639 -0.14382 0.20855 13 4 C 1S 0.04220 0.22958 0.00127 -0.01236 -0.06383 14 1PX 0.10918 0.04169 0.29117 0.10231 0.10226 15 1PY 0.30812 0.20918 -0.14265 0.03461 0.42238 16 1PZ 0.04813 0.06914 0.24804 0.09356 0.08941 17 5 C 1S 0.03690 -0.23380 -0.00166 -0.05108 -0.00998 18 1PX -0.14260 0.05821 -0.28600 -0.14445 -0.16602 19 1PY 0.25360 -0.14121 -0.25470 0.34459 0.05925 20 1PZ -0.16001 0.12358 -0.14017 -0.21752 -0.09456 21 6 C 1S 0.03650 0.23370 -0.00018 -0.04477 0.02642 22 1PX -0.29667 -0.15664 0.04511 -0.30173 0.26102 23 1PY -0.03410 -0.04148 0.36633 -0.11421 -0.04922 24 1PZ -0.14564 -0.11318 -0.17495 -0.14737 0.17080 25 7 H 1S 0.23375 0.25876 0.00390 -0.31150 -0.12269 26 8 H 1S 0.23420 -0.25884 0.00182 -0.24802 0.22302 27 9 H 1S 0.23405 -0.25842 -0.00356 0.31029 0.12085 28 10 H 1S 0.23396 0.25928 -0.00087 0.24778 -0.22344 29 11 H 1S 0.23656 -0.27619 0.00026 -0.05532 -0.30815 30 12 H 1S 0.23483 0.27723 -0.00014 0.05647 0.31184 11 12 13 14 15 O O O O O Eigenvalues -- -0.49759 -0.43845 -0.43457 -0.35599 -0.34888 1 1 C 1S -0.02373 -0.00022 -0.02228 0.00028 0.02974 2 1PX -0.22456 -0.24513 0.13549 -0.01090 0.19138 3 1PY 0.11102 0.13163 0.30236 0.00875 -0.35164 4 1PZ 0.31746 -0.21941 0.03242 -0.00372 -0.41811 5 2 C 1S -0.01561 0.01114 0.00268 -0.01540 -0.02572 6 1PX -0.10630 0.24317 -0.25912 -0.22531 0.13552 7 1PY 0.25454 -0.11814 -0.20100 0.19292 -0.11513 8 1PZ 0.28670 0.19158 0.15355 0.40561 -0.21227 9 3 C 1S -0.01360 -0.01073 0.00301 -0.01658 0.02452 10 1PX -0.26429 -0.23722 0.05127 -0.25896 -0.16370 11 1PY -0.02001 0.14368 0.32976 0.11847 0.07873 12 1PZ 0.29537 -0.18593 0.12958 0.40684 0.22538 13 4 C 1S -0.02482 -0.00059 -0.02281 -0.00030 -0.03381 14 1PX -0.20403 0.24775 -0.18446 -0.00548 -0.38016 15 1PY 0.13107 -0.13264 -0.27133 0.00429 -0.00759 16 1PZ 0.31518 0.21650 0.04135 -0.01246 0.43960 17 5 C 1S -0.01254 0.01083 0.00299 0.01637 0.02534 18 1PX -0.26304 -0.23108 0.06353 0.29497 -0.14780 19 1PY -0.02920 0.11067 0.32221 -0.12924 0.06790 20 1PZ 0.29720 -0.21165 0.14824 -0.38573 0.22669 21 6 C 1S -0.01590 -0.01083 0.00294 0.01746 -0.02381 22 1PX -0.11461 0.21402 -0.24324 0.25400 0.13196 23 1PY 0.26163 -0.12891 -0.20798 -0.20451 -0.11236 24 1PZ 0.27824 0.22131 0.16511 -0.37489 -0.22869 25 7 H 1S -0.05955 0.28066 0.13731 0.00000 -0.01041 26 8 H 1S -0.06713 -0.27122 0.15422 0.00121 0.01315 27 9 H 1S -0.06976 0.28112 0.13575 0.00038 0.01197 28 10 H 1S -0.06705 -0.27101 0.15391 -0.00123 -0.00973 29 11 H 1S 0.11983 -0.01010 -0.29542 -0.00049 0.02503 30 12 H 1S 0.10663 -0.00994 -0.29655 -0.00088 -0.02807 16 17 18 19 20 V V V V V Eigenvalues -- 0.01411 0.01901 0.09888 0.15026 0.15147 1 1 C 1S -0.04022 -0.00022 0.07533 0.00084 0.22064 2 1PX -0.20204 0.01981 0.10461 -0.21318 0.12233 3 1PY 0.33186 -0.01728 -0.25265 0.10731 0.16794 4 1PZ 0.42186 0.00119 -0.26778 -0.18626 -0.04717 5 2 C 1S -0.00760 -0.02524 -0.06272 -0.02078 -0.24414 6 1PX 0.10673 -0.23563 -0.22271 -0.22839 0.09558 7 1PY -0.12115 0.18142 0.08378 0.13056 0.17010 8 1PZ -0.21770 0.40917 0.32260 -0.19523 -0.03680 9 3 C 1S -0.00277 0.02645 0.06371 -0.02190 0.24374 10 1PX 0.16163 0.25062 0.17180 -0.24460 0.09081 11 1PY -0.05247 -0.13182 -0.16548 0.10517 0.17557 12 1PZ -0.24795 -0.40034 -0.31820 -0.19120 0.01673 13 4 C 1S -0.04500 0.00081 -0.07977 0.00258 -0.22052 14 1PX -0.36961 -0.00397 -0.25481 -0.21581 0.07439 15 1PY 0.01537 0.00662 -0.03384 0.10526 0.19781 16 1PZ 0.44012 -0.02476 0.27587 -0.18591 0.02696 17 5 C 1S -0.00538 -0.02693 0.06379 0.01747 0.24493 18 1PX 0.17131 -0.28914 0.18919 -0.22411 0.06976 19 1PY -0.05332 0.14485 -0.17178 0.12666 0.18386 20 1PZ -0.20588 0.39000 -0.30439 -0.20591 0.00354 21 6 C 1S -0.00427 0.02822 -0.06487 0.02092 -0.24538 22 1PX 0.14357 0.25776 -0.23732 -0.23478 0.11467 23 1PY -0.14016 -0.18685 0.09000 0.10122 0.15880 24 1PZ -0.22037 -0.37370 0.30834 -0.20815 -0.02235 25 7 H 1S 0.03243 0.01946 0.01629 0.30963 0.32308 26 8 H 1S 0.02999 -0.02111 -0.01366 0.30975 -0.32226 27 9 H 1S 0.03147 0.02120 -0.01699 -0.30801 -0.32190 28 10 H 1S 0.02925 -0.02237 0.01613 -0.30927 0.32252 29 11 H 1S 0.05066 -0.00036 -0.14804 0.00185 0.01586 30 12 H 1S 0.05650 -0.00042 0.15437 -0.00206 -0.01559 21 22 23 24 25 V V V V V Eigenvalues -- 0.15864 0.16139 0.16994 0.17010 0.18945 1 1 C 1S -0.20640 -0.10860 0.42939 -0.03673 -0.02513 2 1PX 0.21146 0.12668 0.00970 -0.21376 -0.28033 3 1PY 0.11815 0.10983 0.09089 0.09436 -0.34345 4 1PZ -0.17929 -0.08359 -0.00013 -0.17980 0.12899 5 2 C 1S 0.16874 -0.16824 -0.16640 0.37988 0.02108 6 1PX 0.04604 -0.07602 0.23203 0.04552 -0.15489 7 1PY 0.24894 0.16754 0.10419 0.12829 0.09943 8 1PZ 0.06190 -0.10642 0.07874 0.01048 -0.15481 9 3 C 1S -0.17853 -0.15913 -0.22992 -0.34506 0.02385 10 1PX 0.16943 -0.19991 0.06119 0.07276 -0.16945 11 1PY 0.16558 -0.04537 -0.22330 0.14709 0.05660 12 1PZ -0.09392 -0.08547 0.08942 -0.04273 -0.14873 13 4 C 1S 0.19462 -0.12114 0.43012 -0.03766 -0.02306 14 1PX -0.01446 -0.02084 -0.03656 0.21455 0.13688 15 1PY 0.24188 -0.18992 -0.07487 -0.09748 0.43375 16 1PZ 0.16131 -0.08357 0.04550 0.17620 0.09374 17 5 C 1S -0.17333 -0.15800 -0.16624 0.38229 0.02596 18 1PX 0.16194 0.05470 -0.20257 -0.07766 0.16404 19 1PY 0.16840 -0.17291 -0.12147 -0.11381 -0.10750 20 1PZ -0.09633 0.13001 -0.11825 0.03277 0.13624 21 6 C 1S 0.16346 -0.16977 -0.22910 -0.34678 0.02393 22 1PX 0.06844 0.17610 -0.02593 -0.04955 0.17617 23 1PY 0.23567 0.04276 0.20112 -0.16791 -0.06853 24 1PZ 0.08437 0.11170 -0.13944 0.00225 0.13346 25 7 H 1S -0.01900 0.33315 0.07951 -0.22902 0.15950 26 8 H 1S 0.03899 0.33271 0.11747 0.21240 0.15240 27 9 H 1S 0.03832 0.33275 0.08202 -0.23004 0.15544 28 10 H 1S -0.01395 0.33481 0.11916 0.21050 0.14932 29 11 H 1S 0.43454 0.26257 -0.27159 0.02040 -0.35219 30 12 H 1S -0.41281 0.29065 -0.27374 0.02514 -0.35513 26 27 28 29 30 V V V V V Eigenvalues -- 0.18965 0.20535 0.20640 0.20822 0.22438 1 1 C 1S -0.00026 -0.01397 0.27343 0.00282 0.13759 2 1PX 0.08285 0.30964 -0.05031 0.28136 0.20527 3 1PY -0.04436 -0.14404 -0.08159 -0.14133 0.27835 4 1PZ 0.07538 0.26120 0.04169 0.24680 -0.07734 5 2 C 1S -0.03525 -0.24666 0.13024 0.01119 -0.13508 6 1PX 0.10384 0.12640 0.31733 0.33198 0.13662 7 1PY -0.31814 0.17404 0.18594 0.23759 -0.25618 8 1PZ 0.20936 -0.01525 0.10381 0.07636 0.20394 9 3 C 1S 0.03569 -0.23079 -0.15461 -0.01061 0.13531 10 1PX -0.33667 -0.07429 -0.03296 0.01288 -0.29869 11 1PY -0.10335 -0.23678 0.33435 0.39976 -0.04265 12 1PZ -0.18644 0.01822 -0.13480 -0.11380 -0.18511 13 4 C 1S 0.00084 0.01360 -0.27302 -0.00124 -0.13806 14 1PX -0.08432 0.30496 -0.00643 -0.28680 0.12003 15 1PY 0.04730 -0.14649 -0.10120 0.13938 0.32805 16 1PZ -0.07315 0.26118 -0.00666 -0.24427 0.04433 17 5 C 1S -0.03443 0.24596 -0.12933 0.00617 0.13463 18 1PX -0.11479 0.10129 0.30002 -0.29106 0.14167 19 1PY 0.32403 0.18879 0.20574 -0.25495 -0.26202 20 1PZ -0.19554 0.01682 0.14247 -0.13095 0.19053 21 6 C 1S 0.03392 0.23135 0.15411 -0.00721 -0.13491 22 1PX 0.34491 -0.10063 -0.00956 -0.04459 -0.30455 23 1PY 0.09879 -0.22205 0.32910 -0.37003 -0.04226 24 1PZ 0.17660 0.05680 -0.16556 0.16450 -0.17638 25 7 H 1S -0.28696 0.22111 -0.11137 -0.00138 -0.15309 26 8 H 1S 0.28985 0.20873 0.13439 0.00103 0.15238 27 9 H 1S -0.28834 -0.22297 0.11038 0.00096 0.15256 28 10 H 1S 0.29234 -0.21029 -0.13074 0.00008 -0.15296 29 11 H 1S -0.00291 0.01473 -0.24985 -0.00420 0.15011 30 12 H 1S -0.00511 -0.01020 0.24575 0.00093 -0.14773 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.21874 2 1PX -0.03081 0.95145 3 1PY -0.06053 0.01412 0.99610 4 1PZ 0.00105 -0.02615 0.02538 0.96555 5 2 C 1S 0.28055 0.43150 0.05450 0.20251 1.21739 6 1PX -0.41039 -0.40025 -0.21076 -0.47552 0.02352 7 1PY -0.06129 -0.16367 0.23541 0.13377 -0.04785 8 1PZ -0.23520 -0.47046 0.20120 0.28901 0.03338 9 3 C 1S -0.01134 -0.02646 -0.00866 -0.01544 0.28446 10 1PX 0.01627 0.02069 -0.01392 0.00947 -0.21416 11 1PY 0.02689 0.05090 0.00158 0.00920 -0.42936 12 1PZ 0.00173 0.00069 -0.00643 0.00252 -0.00873 13 4 C 1S -0.02589 -0.01412 -0.00725 0.01226 -0.01132 14 1PX 0.00031 -0.08894 0.13737 0.14924 -0.00849 15 1PY 0.01662 0.01788 0.00067 -0.00544 0.02554 16 1PZ 0.00934 0.08417 -0.14569 -0.20461 -0.01689 17 5 C 1S -0.01139 0.00925 -0.02608 0.01580 -0.02582 18 1PX 0.01133 0.00094 0.01726 -0.01757 -0.00657 19 1PY 0.02929 -0.01517 0.02308 -0.04388 0.01286 20 1PZ -0.00171 0.00866 0.01009 0.00011 -0.01038 21 6 C 1S 0.28014 -0.15077 0.33903 -0.30339 -0.01170 22 1PX 0.17784 0.12816 0.04279 -0.35852 -0.01471 23 1PY -0.34950 0.09145 -0.14261 0.51837 0.02229 24 1PZ 0.27141 -0.30877 0.56316 0.13660 -0.01547 25 7 H 1S -0.04642 -0.06147 -0.01306 -0.03341 0.56292 26 8 H 1S 0.04744 0.07301 -0.00158 0.01824 -0.04718 27 9 H 1S 0.04751 -0.01664 0.04215 -0.06038 0.00611 28 10 H 1S -0.04643 0.02242 -0.05386 0.04038 0.04636 29 11 H 1S 0.56859 -0.47845 -0.59246 0.21685 -0.04654 30 12 H 1S 0.00594 0.00341 0.00017 -0.00379 0.04505 6 7 8 9 10 6 1PX 0.95612 7 1PY -0.03458 0.96803 8 1PZ -0.01841 -0.00711 0.98790 9 3 C 1S 0.24171 0.41068 -0.05896 1.21758 10 1PX 0.08021 -0.39792 -0.19611 0.05472 0.99545 11 1PY -0.40917 -0.41353 0.18822 0.00909 -0.00820 12 1PZ -0.21022 0.16443 0.48522 0.02951 -0.00327 13 4 C 1S -0.01366 -0.02799 0.00528 0.28044 -0.18435 14 1PX -0.00915 -0.03448 0.00971 0.20406 0.17334 15 1PY 0.03114 0.03035 -0.00182 -0.37235 0.22714 16 1PZ -0.00502 -0.01305 0.00290 0.22290 -0.38612 17 5 C 1S 0.00651 -0.01286 0.01033 -0.01170 0.01155 18 1PX -0.09661 0.07109 0.15821 -0.02781 0.01059 19 1PY 0.01274 -0.03148 -0.06418 -0.00120 0.01086 20 1PZ 0.10098 -0.11769 -0.19773 -0.01358 0.01220 21 6 C 1S 0.02454 0.00311 0.01838 -0.02582 0.01463 22 1PX 0.02023 0.01652 -0.00434 -0.01537 -0.07656 23 1PY -0.03266 -0.00662 -0.02714 -0.00190 0.08206 24 1PZ 0.02554 0.00062 0.01355 -0.00858 0.13971 25 7 H 1S 0.29206 -0.58031 0.45995 -0.04720 0.02511 26 8 H 1S -0.03957 -0.05483 0.02137 0.56282 0.66786 27 9 H 1S -0.00148 0.00397 -0.00188 0.04630 -0.03990 28 10 H 1S -0.07138 -0.00081 -0.01965 0.00608 -0.00407 29 11 H 1S 0.05309 0.01324 0.04810 0.04526 -0.02513 30 12 H 1S 0.04290 0.05594 -0.02009 -0.04665 0.01928 11 12 13 14 15 11 1PY 0.93253 12 1PZ 0.02559 0.98323 13 4 C 1S 0.35471 -0.26041 1.21937 14 1PX 0.17389 -0.43945 0.03529 0.96556 15 1PY -0.32602 0.32095 0.05916 0.02407 0.97912 16 1PZ 0.36957 0.27506 -0.00704 -0.03776 0.00510 17 5 C 1S -0.02042 0.01999 0.27980 -0.38175 -0.08569 18 1PX -0.03944 0.02456 0.40384 -0.18403 -0.12495 19 1PY 0.00477 0.01897 0.06521 -0.17265 0.10371 20 1PZ -0.01840 0.01181 0.24432 -0.61325 -0.04726 21 6 C 1S 0.00251 0.00972 -0.01127 0.02755 0.00809 22 1PX 0.02967 0.13549 -0.01810 0.01624 -0.00421 23 1PY -0.05099 -0.11378 -0.02565 0.02918 0.01089 24 1PZ -0.03626 -0.20006 0.00114 -0.00614 -0.01306 25 7 H 1S 0.06462 0.01458 0.04757 0.04304 -0.05831 26 8 H 1S 0.11214 0.41853 -0.04647 -0.02528 0.05569 27 9 H 1S 0.05854 -0.02219 -0.04636 0.05957 0.01417 28 10 H 1S -0.00113 -0.00168 0.04748 -0.04810 -0.01411 29 11 H 1S -0.06762 -0.01151 0.00594 0.00062 -0.00317 30 12 H 1S -0.04711 0.05350 0.56862 0.23298 0.74130 16 17 18 19 20 16 1PZ 0.96827 17 5 C 1S -0.27761 1.21769 18 1PX -0.60511 -0.02195 0.94947 19 1PY 0.02437 0.04696 -0.03058 0.96536 20 1PZ 0.20183 -0.03526 -0.01607 -0.00841 0.99676 21 6 C 1S 0.01403 0.28477 -0.20047 -0.43631 -0.00415 22 1PX 0.02611 0.25056 0.11663 -0.42936 -0.22204 23 1PY 0.03618 0.40675 -0.40724 -0.40903 0.16644 24 1PZ -0.00255 -0.04722 -0.21282 0.18086 0.44525 25 7 H 1S 0.02045 0.00609 0.00044 -0.00335 0.00343 26 8 H 1S -0.03628 0.04637 0.04908 0.01466 0.05392 27 9 H 1S 0.03597 0.56290 -0.31747 0.59699 -0.42009 28 10 H 1S -0.05622 -0.04729 0.01873 0.06795 0.01059 29 11 H 1S -0.00266 0.04514 -0.02242 -0.06860 -0.01123 30 12 H 1S 0.15096 -0.04646 -0.06950 -0.00304 -0.02303 21 22 23 24 25 21 6 C 1S 1.21758 22 1PX -0.05198 0.98916 23 1PY -0.01095 -0.00426 0.93017 24 1PZ -0.03387 -0.00157 0.02426 0.99207 25 7 H 1S 0.04634 0.01713 -0.04420 0.05735 0.87083 26 8 H 1S 0.00609 0.00360 0.00137 0.00246 -0.02382 27 9 H 1S -0.04729 -0.04544 -0.05217 0.01642 0.01258 28 10 H 1S 0.56301 -0.68962 -0.09969 -0.38477 -0.02739 29 11 H 1S -0.04657 -0.03607 0.05701 -0.02801 -0.02128 30 12 H 1S 0.04510 0.04370 0.05579 -0.01719 -0.02727 26 27 28 29 30 26 8 H 1S 0.87091 27 9 H 1S -0.02738 0.87094 28 10 H 1S 0.01265 -0.02374 0.87089 29 11 H 1S -0.02718 -0.02721 -0.02118 0.86814 30 12 H 1S -0.02111 -0.02119 -0.02720 0.01419 0.86763 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.21874 2 1PX 0.00000 0.95145 3 1PY 0.00000 0.00000 0.99610 4 1PZ 0.00000 0.00000 0.00000 0.96555 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.21739 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95612 7 1PY 0.00000 0.96803 8 1PZ 0.00000 0.00000 0.98790 9 3 C 1S 0.00000 0.00000 0.00000 1.21758 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99545 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93253 12 1PZ 0.00000 0.98323 13 4 C 1S 0.00000 0.00000 1.21937 14 1PX 0.00000 0.00000 0.00000 0.96556 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97912 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96827 17 5 C 1S 0.00000 1.21769 18 1PX 0.00000 0.00000 0.94947 19 1PY 0.00000 0.00000 0.00000 0.96536 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99676 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.21758 22 1PX 0.00000 0.98916 23 1PY 0.00000 0.00000 0.93017 24 1PZ 0.00000 0.00000 0.00000 0.99207 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87083 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87091 27 9 H 1S 0.00000 0.87094 28 10 H 1S 0.00000 0.00000 0.87089 29 11 H 1S 0.00000 0.00000 0.00000 0.86814 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86763 Gross orbital populations: 1 1 1 C 1S 1.21874 2 1PX 0.95145 3 1PY 0.99610 4 1PZ 0.96555 5 2 C 1S 1.21739 6 1PX 0.95612 7 1PY 0.96803 8 1PZ 0.98790 9 3 C 1S 1.21758 10 1PX 0.99545 11 1PY 0.93253 12 1PZ 0.98323 13 4 C 1S 1.21937 14 1PX 0.96556 15 1PY 0.97912 16 1PZ 0.96827 17 5 C 1S 1.21769 18 1PX 0.94947 19 1PY 0.96536 20 1PZ 0.99676 21 6 C 1S 1.21758 22 1PX 0.98916 23 1PY 0.93017 24 1PZ 0.99207 25 7 H 1S 0.87083 26 8 H 1S 0.87091 27 9 H 1S 0.87094 28 10 H 1S 0.87089 29 11 H 1S 0.86814 30 12 H 1S 0.86763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.131849 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128788 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132320 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129282 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128981 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870833 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870911 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870892 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867631 Mulliken atomic charges: 1 1 C -0.131849 2 C -0.129439 3 C -0.128788 4 C -0.132320 5 C -0.129282 6 C -0.128981 7 H 0.129167 8 H 0.129089 9 H 0.129064 10 H 0.129108 11 H 0.131861 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.132369 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000012 2 C -0.000271 3 C 0.000301 4 C 0.000050 5 C -0.000218 6 C 0.000126 14 C 0.000000 17 C 0.000000 20 C 0.000000 26 C 0.000000 29 C 0.000000 32 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.135250 2 C -0.117863 3 C -0.116426 4 C -0.137375 5 C -0.117071 6 C -0.117093 7 H 0.121716 8 H 0.121512 9 H 0.121504 10 H 0.121624 11 H 0.126888 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.127845 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008361 2 C 0.003853 3 C 0.005086 4 C -0.009530 5 C 0.004433 6 C 0.004531 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3676 Y= 0.2206 Z= 0.5530 Tot= 0.6997 N-N= 1.198296848424D+02 E-N=-1.999147492929D+02 KE=-1.882931838727D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.439741 -1.300347 2 O -1.158558 -1.041812 3 O -1.154052 -1.038813 4 O -0.854079 -0.764014 5 O -0.848864 -0.760155 6 O -0.658934 -0.607432 7 O -0.603720 -0.589248 8 O -0.565205 -0.441158 9 O -0.523590 -0.476203 10 O -0.523400 -0.476600 11 O -0.497589 -0.444222 12 O -0.438453 -0.397685 13 O -0.434565 -0.393734 14 O -0.355986 -0.344334 15 O -0.348883 -0.338902 16 V 0.014107 -0.228560 17 V 0.019012 -0.224400 18 V 0.098876 -0.192930 19 V 0.150262 -0.199660 20 V 0.151475 -0.236984 21 V 0.158640 -0.210323 22 V 0.161395 -0.241449 23 V 0.169938 -0.198115 24 V 0.170103 -0.198773 25 V 0.189454 -0.173536 26 V 0.189648 -0.171360 27 V 0.205351 -0.142702 28 V 0.206402 -0.140554 29 V 0.208216 -0.088550 30 V 0.224376 -0.125930 Total kinetic energy from orbitals=-1.882931838727D+01 Exact polarizability: 51.847 9.220 60.793 23.234 -14.413 31.986 Approx polarizability: 44.468 8.708 53.049 20.412 -12.772 26.708 Leave Link 601 at Thu May 6 19:27:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 6 19:27:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 6 19:27:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl=100127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 6 19:27:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.44620175D-01 8.67751587D-02 2.17562989D-01 Polarizability= 5.18469240D+01 9.21971875D+00 6.07932599D+01 2.32342821D+01-1.44127312D+01 3.19863286D+01 HyperPolar = 2.08058718D+00-2.37766818D+00 3.44612382D-01 1.80648419D+00 5.90505322D-01 4.92150238D-01 1.58051165D+00-1.71842297D+00 4.85371016D-01 -3.01124618D+00 Cartesian Forces: Max 0.031396524 RMS 0.008339120 Leave Link 716 at Thu May 6 19:27:49 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.052031674589 ONIOM: gridpoint 2 method: high system: model energy: -230.759360919005 ONIOM: gridpoint 3 method: low system: real energy: -0.011119897176 ONIOM: extrapolated energy = -230.822512490770 ONIOM: calculating first derivatives. ONIOM: calculating second derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 6 19:27:50 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Full mass-weighted force constant matrix: Low frequencies --- -0.1696 -0.1453 -0.0568 0.4220 0.7446 1.4182 Low frequencies --- 93.4023 109.0081 147.4697 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 93.4023 109.0081 147.4697 Red. masses -- 2.7339 2.4672 3.6375 Frc consts -- 0.0141 0.0173 0.0466 %ModelSys -- 36.8029 21.9092 32.5976 %RealSys -- 63.1971 78.0908 67.4024 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 -0.03 0.04 -0.03 0.12 0.10 2 6 0.06 -0.04 -0.11 0.09 0.01 -0.02 -0.04 0.12 0.10 3 6 0.08 -0.05 -0.10 0.06 0.02 -0.08 0.03 0.08 -0.02 4 6 0.04 -0.01 0.01 -0.01 0.01 -0.04 0.07 0.06 -0.09 5 6 -0.04 0.05 0.10 -0.05 -0.02 0.03 0.06 0.05 -0.07 6 6 -0.06 0.06 0.09 -0.01 -0.04 0.07 0.01 0.07 0.01 7 1 0.11 -0.08 -0.18 0.15 0.02 -0.04 -0.06 0.15 0.15 8 1 0.12 -0.09 -0.16 0.09 0.05 -0.13 0.04 0.08 -0.03 9 1 -0.08 0.09 0.18 -0.11 -0.03 0.06 0.09 0.03 -0.12 10 1 -0.11 0.11 0.17 -0.04 -0.06 0.13 0.02 0.06 0.00 11 6 0.03 0.00 0.02 0.08 -0.02 0.10 0.00 0.06 0.03 12 1 0.06 0.00 0.00 0.07 0.12 0.31 0.04 0.05 -0.03 13 1 0.01 0.00 0.04 0.22 -0.20 0.12 0.03 0.10 -0.01 14 6 0.05 -0.03 0.06 -0.06 0.10 -0.14 -0.06 -0.11 0.09 15 1 -0.02 -0.10 0.09 0.14 0.18 -0.32 -0.15 -0.18 0.14 16 1 0.14 -0.04 0.12 -0.29 0.16 -0.25 0.07 -0.20 0.07 17 6 0.05 0.04 -0.01 -0.13 0.03 -0.04 -0.16 -0.08 0.11 18 1 0.07 0.15 -0.11 -0.13 0.01 0.02 -0.18 -0.13 0.26 19 1 0.17 0.01 0.04 -0.19 -0.03 -0.08 -0.31 0.00 0.06 20 6 -0.14 0.01 0.00 -0.06 0.06 0.03 -0.04 -0.09 -0.01 21 1 -0.28 0.02 -0.03 -0.09 0.09 0.03 0.00 -0.19 -0.01 22 1 -0.14 -0.09 0.14 -0.05 0.12 0.08 -0.03 0.00 -0.06 23 6 0.08 -0.03 0.05 -0.04 0.02 -0.04 0.05 0.06 -0.07 24 1 0.15 -0.01 0.07 -0.10 0.03 -0.03 -0.02 0.09 -0.05 25 1 0.06 -0.08 0.09 -0.02 0.05 -0.08 0.07 0.08 -0.12 26 6 0.05 -0.01 0.01 -0.01 -0.03 0.02 0.07 -0.04 0.00 27 1 0.10 -0.04 0.09 -0.01 -0.04 0.06 0.08 -0.08 0.11 28 1 0.09 0.08 -0.04 -0.03 -0.02 0.05 0.07 0.03 0.00 29 6 -0.07 -0.08 -0.04 0.03 -0.08 -0.01 0.03 -0.17 -0.09 30 1 -0.19 -0.14 -0.10 -0.03 -0.11 -0.09 -0.06 -0.21 -0.18 31 1 -0.02 -0.19 0.00 0.11 -0.15 -0.02 0.11 -0.29 -0.05 32 6 -0.13 0.08 -0.10 0.04 -0.03 0.06 0.01 -0.07 -0.07 33 1 -0.23 0.23 -0.05 0.08 -0.09 0.04 -0.01 -0.02 -0.05 34 1 -0.06 0.12 -0.27 0.09 0.01 0.15 0.06 -0.05 -0.12 4 5 6 A A A Frequencies -- 159.1444 194.1427 242.7355 Red. masses -- 2.6198 2.7782 2.6382 Frc consts -- 0.0391 0.0617 0.0916 %ModelSys -- 18.6235 35.1806 25.2412 %RealSys -- 81.3765 64.8194 74.7588 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.02 -0.02 -0.04 0.01 -0.01 0.02 2 6 0.01 -0.01 -0.02 -0.02 0.03 0.03 -0.04 0.02 0.12 3 6 0.07 -0.04 -0.02 -0.04 0.03 0.03 -0.05 0.03 0.13 4 6 0.11 -0.02 -0.03 -0.02 0.00 -0.05 -0.01 0.00 0.05 5 6 0.10 0.02 -0.03 0.06 -0.06 -0.14 -0.03 0.01 0.08 6 6 0.04 0.06 -0.01 0.08 -0.08 -0.14 -0.01 0.01 0.06 7 1 -0.02 -0.03 -0.02 -0.06 0.06 0.10 -0.06 0.03 0.14 8 1 0.06 -0.07 -0.01 -0.08 0.08 0.08 -0.07 0.04 0.15 9 1 0.13 0.03 -0.03 0.08 -0.10 -0.21 -0.02 0.02 0.08 10 1 0.03 0.09 -0.01 0.13 -0.12 -0.21 -0.01 0.00 0.06 11 6 -0.03 0.06 -0.02 -0.01 0.03 0.00 -0.02 -0.04 -0.08 12 1 -0.05 0.03 -0.06 -0.02 0.00 -0.02 -0.06 -0.09 -0.10 13 1 -0.05 0.11 -0.04 -0.06 0.05 0.02 0.00 0.02 -0.13 14 6 -0.01 0.05 0.01 0.05 0.07 0.03 -0.01 0.00 -0.10 15 1 -0.01 0.09 0.03 0.04 0.07 0.05 0.06 0.08 -0.12 16 1 -0.03 0.03 -0.03 0.06 0.09 0.06 -0.10 0.03 -0.14 17 6 0.01 -0.01 0.05 0.09 0.08 0.00 0.07 -0.07 -0.06 18 1 0.02 0.02 -0.02 0.11 0.17 -0.13 0.09 0.00 -0.20 19 1 0.07 -0.08 0.06 0.23 0.00 0.05 0.22 -0.21 -0.02 20 6 -0.06 0.00 0.14 -0.09 0.06 0.08 -0.09 -0.05 0.12 21 1 -0.17 0.02 0.11 -0.20 0.10 0.05 -0.41 0.02 0.04 22 1 -0.06 -0.03 0.25 -0.09 -0.03 0.21 -0.08 -0.12 0.46 23 6 0.03 -0.02 0.03 -0.07 0.00 -0.02 0.03 0.03 -0.08 24 1 0.16 0.00 0.05 -0.20 0.03 0.00 -0.01 -0.04 -0.13 25 1 -0.06 0.00 0.21 -0.02 0.04 -0.13 0.06 0.07 -0.13 26 6 -0.17 -0.11 -0.14 0.02 -0.06 0.10 0.06 0.07 -0.07 27 1 -0.44 -0.01 -0.26 0.09 -0.10 0.19 0.13 0.04 -0.02 28 1 -0.13 -0.40 -0.22 0.00 0.05 0.14 0.06 0.15 -0.06 29 6 -0.05 0.01 -0.05 -0.01 -0.15 0.04 0.03 0.01 -0.11 30 1 -0.03 0.01 -0.03 -0.18 -0.23 -0.07 0.02 0.00 -0.13 31 1 0.01 0.09 -0.14 0.13 -0.30 0.06 0.05 -0.03 -0.10 32 6 0.00 -0.01 0.10 -0.05 0.07 0.05 0.05 -0.01 -0.04 33 1 0.12 -0.04 0.09 -0.14 0.15 0.07 0.14 0.05 -0.02 34 1 -0.01 -0.02 0.18 0.04 0.12 -0.06 0.05 -0.01 -0.04 7 8 9 A A A Frequencies -- 282.9584 327.4891 342.2908 Red. masses -- 2.4923 2.3399 2.2825 Frc consts -- 0.1176 0.1479 0.1576 %ModelSys -- 10.6778 14.6747 30.2108 %RealSys -- 89.3222 85.3253 69.7892 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 -0.02 0.03 0.05 0.05 -0.03 0.03 2 6 -0.01 0.01 0.07 -0.04 0.04 0.07 0.09 -0.07 -0.03 3 6 0.00 0.01 0.04 -0.02 0.03 0.02 0.09 -0.04 -0.01 4 6 0.01 0.00 0.01 0.01 0.01 -0.03 0.02 -0.01 0.07 5 6 -0.01 0.01 0.06 -0.03 0.02 0.03 0.03 -0.03 0.08 6 6 -0.02 0.02 0.08 -0.05 0.04 0.07 0.07 -0.03 0.04 7 1 -0.01 0.01 0.07 -0.05 0.06 0.10 0.14 -0.10 -0.09 8 1 0.01 0.01 0.04 -0.02 0.04 0.02 0.13 -0.07 -0.07 9 1 -0.02 0.01 0.07 -0.05 0.03 0.04 0.00 -0.02 0.11 10 1 -0.04 0.02 0.10 -0.07 0.04 0.11 0.05 -0.02 0.06 11 6 -0.02 -0.01 -0.03 -0.02 0.00 0.02 -0.11 0.06 -0.09 12 1 -0.03 -0.08 -0.12 -0.04 0.04 0.08 -0.26 -0.15 -0.25 13 1 -0.05 0.08 -0.07 0.02 -0.03 0.02 -0.21 0.32 -0.19 14 6 0.02 -0.05 0.05 -0.02 0.09 -0.06 -0.04 0.04 0.01 15 1 -0.16 -0.23 0.13 0.14 0.26 -0.12 -0.08 0.08 0.09 16 1 0.24 -0.06 0.23 -0.23 0.18 -0.14 -0.02 0.01 -0.01 17 6 0.04 0.12 -0.16 0.14 -0.04 -0.01 -0.01 -0.01 0.05 18 1 0.06 0.20 -0.24 0.14 -0.11 -0.07 -0.03 -0.08 0.09 19 1 0.16 0.19 -0.09 0.20 -0.03 0.01 -0.07 0.02 0.03 20 6 -0.03 0.11 -0.15 0.15 -0.06 -0.06 0.05 -0.01 0.00 21 1 -0.05 0.20 -0.13 0.27 -0.08 -0.03 0.15 -0.06 0.02 22 1 -0.02 0.13 -0.11 0.12 -0.13 -0.22 0.05 0.00 -0.11 23 6 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.12 0.06 -0.07 24 1 -0.09 0.01 -0.02 -0.01 0.04 0.03 -0.36 -0.03 -0.15 25 1 -0.03 0.09 -0.03 -0.02 0.01 0.03 -0.06 0.26 -0.22 26 6 -0.07 -0.07 -0.01 -0.06 -0.11 -0.01 -0.05 0.05 0.02 27 1 -0.18 -0.04 -0.01 -0.21 -0.07 -0.03 0.02 0.02 0.07 28 1 -0.08 -0.17 0.00 -0.05 -0.25 -0.03 -0.08 0.14 0.07 29 6 0.04 -0.09 -0.02 0.01 -0.09 0.01 -0.01 -0.03 -0.03 30 1 0.03 -0.09 -0.06 -0.07 -0.13 0.00 -0.08 -0.06 -0.14 31 1 0.10 -0.11 -0.04 0.07 -0.12 -0.01 0.08 -0.13 -0.02 32 6 0.06 -0.08 0.03 -0.04 0.04 -0.06 -0.01 0.03 -0.01 33 1 0.13 -0.32 -0.05 -0.23 0.22 0.00 -0.04 0.10 0.01 34 1 0.11 -0.04 0.29 -0.02 0.05 -0.33 -0.01 0.03 -0.08 10 11 12 A A A Frequencies -- 365.4838 382.7188 393.8495 Red. masses -- 2.6408 2.3917 2.2855 Frc consts -- 0.2078 0.2064 0.2089 %ModelSys -- 34.3977 22.0965 53.4174 %RealSys -- 65.6023 77.9035 46.5826 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.13 -0.07 0.00 -0.02 -0.04 0.03 -0.06 2 6 -0.03 -0.02 -0.03 -0.02 -0.04 -0.09 -0.01 -0.05 -0.10 3 6 -0.08 0.00 0.10 -0.02 -0.03 0.04 -0.03 -0.03 0.13 4 6 -0.06 0.00 0.10 0.01 0.02 0.08 0.07 -0.04 0.04 5 6 -0.06 0.04 0.09 0.10 0.00 -0.02 0.10 0.00 -0.03 6 6 0.00 0.00 -0.07 0.01 0.03 -0.03 -0.08 0.11 0.06 7 1 -0.06 -0.04 -0.03 0.00 -0.08 -0.15 -0.03 -0.14 -0.19 8 1 -0.11 0.00 0.15 -0.03 -0.10 0.07 -0.09 -0.06 0.24 9 1 -0.07 0.08 0.15 0.16 -0.01 -0.08 0.22 0.04 -0.07 10 1 0.02 0.00 -0.11 0.03 0.10 -0.08 -0.14 0.22 0.13 11 6 0.07 -0.02 -0.03 -0.02 0.01 0.13 0.07 -0.02 0.02 12 1 0.12 0.00 -0.04 0.06 0.17 0.30 0.16 0.10 0.10 13 1 0.01 -0.07 0.04 0.05 -0.21 0.23 0.11 -0.17 0.09 14 6 0.11 0.00 0.00 -0.06 0.04 0.04 0.03 -0.03 -0.01 15 1 0.10 -0.03 -0.01 0.01 0.10 0.00 0.03 -0.06 -0.04 16 1 0.14 -0.03 -0.02 -0.16 0.10 0.03 0.04 -0.04 -0.01 17 6 -0.08 0.04 0.09 0.08 -0.01 -0.01 -0.03 0.00 0.00 18 1 -0.11 0.00 0.32 0.09 -0.01 -0.15 -0.03 0.01 0.04 19 1 -0.33 0.08 -0.01 0.23 0.01 0.06 -0.07 -0.01 -0.02 20 6 0.04 0.05 0.01 0.02 -0.05 -0.05 -0.02 0.01 0.01 21 1 0.13 -0.03 0.03 0.04 -0.04 -0.04 -0.04 0.01 0.00 22 1 0.05 0.13 -0.08 0.01 -0.08 -0.08 -0.01 0.02 0.04 23 6 0.01 0.00 0.05 -0.02 0.05 0.05 -0.06 0.02 -0.11 24 1 0.14 -0.03 0.03 0.03 0.00 0.01 -0.40 -0.06 -0.19 25 1 -0.03 -0.04 0.15 -0.05 0.07 0.10 0.03 0.26 -0.34 26 6 -0.06 0.00 -0.05 -0.03 0.13 0.00 0.01 -0.07 0.01 27 1 -0.19 0.02 -0.03 0.07 0.07 0.12 -0.03 -0.04 -0.04 28 1 -0.05 -0.10 -0.09 -0.02 0.28 -0.01 -0.03 -0.12 0.07 29 6 0.05 -0.10 -0.11 -0.04 -0.05 -0.13 0.03 0.01 0.07 30 1 -0.13 -0.18 -0.25 -0.11 -0.07 -0.29 0.09 0.04 0.17 31 1 0.28 -0.26 -0.14 0.07 -0.21 -0.08 -0.06 0.11 0.05 32 6 0.05 0.07 -0.01 0.01 -0.09 -0.01 0.00 0.03 -0.01 33 1 0.03 0.15 0.01 0.15 -0.23 -0.05 -0.09 0.10 0.01 34 1 0.12 0.11 -0.09 -0.03 -0.12 0.18 0.02 0.05 -0.12 13 14 15 A A A Frequencies -- 437.3259 465.7339 481.5561 Red. masses -- 2.2651 2.6583 2.9592 Frc consts -- 0.2552 0.3397 0.4043 %ModelSys -- 13.1578 61.2677 38.0522 %RealSys -- 86.8422 38.7323 61.9478 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.01 0.03 -0.08 0.10 -0.02 -0.01 2 6 -0.02 0.00 0.05 -0.08 0.05 0.06 0.13 -0.05 -0.07 3 6 0.00 -0.02 0.03 0.09 -0.06 -0.04 -0.10 0.08 0.11 4 6 0.03 -0.05 -0.06 0.03 -0.04 0.05 -0.08 0.01 -0.01 5 6 -0.01 0.00 -0.02 -0.07 0.06 0.17 -0.05 0.00 -0.05 6 6 -0.06 0.04 0.06 0.05 -0.01 -0.16 -0.01 0.00 0.06 7 1 -0.06 0.00 0.07 -0.22 0.06 0.17 0.20 -0.06 -0.13 8 1 -0.03 0.02 0.06 0.15 -0.12 -0.11 -0.17 0.19 0.19 9 1 0.01 0.02 0.00 -0.11 0.16 0.35 -0.05 -0.03 -0.10 10 1 -0.11 0.05 0.14 0.11 -0.01 -0.27 -0.06 -0.04 0.17 11 6 0.04 0.00 -0.05 0.02 0.06 0.04 -0.02 0.11 0.00 12 1 0.03 -0.05 -0.12 0.08 0.15 0.12 -0.13 -0.02 -0.09 13 1 0.00 0.06 -0.06 0.01 -0.06 0.12 -0.14 0.27 -0.03 14 6 0.10 0.04 -0.02 0.03 0.07 0.03 0.04 0.13 0.05 15 1 0.14 0.08 -0.05 0.07 0.12 0.01 0.09 0.23 0.05 16 1 0.04 0.04 -0.06 -0.03 0.08 -0.02 -0.06 0.13 -0.05 17 6 0.02 0.02 0.04 0.03 0.02 0.06 0.01 0.03 0.11 18 1 0.01 0.02 0.15 0.03 0.07 0.06 0.02 0.09 0.14 19 1 -0.09 0.02 -0.01 0.04 0.03 0.06 -0.02 0.06 0.10 20 6 0.04 0.02 0.00 -0.05 -0.03 -0.05 -0.08 -0.05 -0.08 21 1 0.30 0.05 0.08 -0.09 -0.07 -0.06 -0.17 -0.13 -0.11 22 1 0.02 -0.01 -0.28 -0.06 -0.06 -0.02 -0.08 -0.05 0.00 23 6 0.03 -0.06 -0.07 -0.01 -0.01 -0.08 0.04 -0.03 0.00 24 1 0.00 -0.07 -0.08 -0.25 -0.08 -0.15 0.11 0.00 0.02 25 1 0.05 -0.06 -0.11 0.06 0.16 -0.26 0.03 -0.13 0.02 26 6 0.06 0.01 -0.03 0.03 -0.06 -0.01 0.04 -0.06 -0.01 27 1 0.30 -0.06 0.05 0.03 -0.05 -0.03 0.00 -0.05 -0.02 28 1 0.08 0.26 -0.05 0.02 -0.07 0.00 0.04 -0.10 -0.03 29 6 -0.15 0.00 -0.05 -0.02 0.00 0.03 0.01 -0.03 0.00 30 1 -0.27 -0.07 -0.12 0.12 0.07 0.16 0.19 0.06 0.17 31 1 -0.03 -0.09 -0.06 -0.20 0.14 0.04 -0.21 0.13 0.03 32 6 -0.10 -0.02 0.15 -0.02 -0.09 -0.04 0.01 -0.14 -0.10 33 1 0.09 -0.21 0.09 0.01 -0.19 -0.07 0.05 -0.27 -0.13 34 1 -0.19 -0.08 0.40 -0.04 -0.10 0.08 0.01 -0.13 0.05 16 17 18 A A A Frequencies -- 534.4657 550.5297 628.2701 Red. masses -- 3.7490 3.2047 2.1965 Frc consts -- 0.6310 0.5723 0.5108 %ModelSys -- 41.2279 40.1936 69.2568 %RealSys -- 58.7721 59.8064 30.7432 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.08 0.06 0.14 0.04 -0.09 0.09 0.15 2 6 -0.03 0.00 0.11 0.12 -0.02 -0.02 -0.01 0.00 -0.04 3 6 0.09 -0.11 -0.05 0.01 0.02 0.10 -0.02 0.00 -0.03 4 6 -0.07 -0.13 0.04 -0.13 -0.08 0.09 -0.11 0.04 0.15 5 6 0.02 -0.03 -0.10 -0.09 0.04 0.00 0.00 -0.01 -0.01 6 6 -0.09 0.06 0.01 0.02 0.01 -0.09 0.01 -0.01 -0.02 7 1 -0.13 -0.07 0.08 0.11 -0.10 -0.11 0.14 -0.12 -0.29 8 1 0.15 -0.08 -0.14 0.02 0.13 0.04 0.15 -0.09 -0.28 9 1 0.15 0.02 -0.12 -0.01 0.08 0.01 0.21 -0.11 -0.31 10 1 -0.08 -0.01 0.02 0.05 -0.13 -0.11 0.20 -0.15 -0.33 11 6 0.09 0.06 -0.04 0.04 0.18 0.03 0.01 -0.08 -0.01 12 1 0.12 0.02 -0.13 0.09 0.28 0.16 0.00 -0.17 -0.15 13 1 0.12 0.13 -0.10 0.23 0.05 -0.01 -0.01 0.06 -0.09 14 6 0.11 0.04 -0.04 -0.14 -0.05 -0.01 0.06 -0.01 -0.01 15 1 0.17 0.09 -0.08 -0.33 -0.21 0.13 0.21 0.09 -0.12 16 1 0.04 0.03 -0.11 0.13 -0.18 0.06 -0.11 0.08 -0.06 17 6 0.02 0.02 0.03 0.00 -0.05 -0.09 0.02 0.01 0.01 18 1 0.01 0.06 0.18 0.01 -0.11 -0.29 0.01 0.05 0.09 19 1 -0.12 0.01 -0.03 0.20 -0.07 -0.01 -0.06 0.01 -0.02 20 6 -0.02 -0.01 -0.03 0.06 -0.01 0.04 -0.02 0.01 -0.01 21 1 -0.21 -0.03 -0.08 0.15 0.04 0.07 0.02 0.02 0.00 22 1 -0.02 0.00 0.16 0.05 -0.01 -0.05 -0.02 0.00 -0.04 23 6 -0.17 -0.14 0.09 0.00 -0.12 -0.04 0.08 0.04 -0.03 24 1 -0.02 -0.18 0.06 0.02 -0.19 -0.09 -0.03 -0.03 -0.09 25 1 -0.22 -0.19 0.22 0.02 -0.15 -0.08 0.14 0.08 -0.17 26 6 -0.09 0.08 0.04 0.03 -0.05 -0.05 0.05 -0.04 -0.02 27 1 0.12 0.04 0.04 0.10 -0.06 -0.08 -0.15 0.01 -0.05 28 1 -0.14 0.26 0.15 0.03 0.00 -0.06 0.08 -0.23 -0.10 29 6 0.06 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 30 1 0.13 0.06 -0.09 -0.11 -0.06 0.00 -0.03 -0.03 0.04 31 1 0.04 -0.03 0.01 0.06 -0.02 -0.07 -0.02 0.01 -0.01 32 6 0.08 -0.03 -0.10 -0.02 0.04 0.06 -0.03 0.00 0.02 33 1 0.03 -0.01 -0.09 -0.02 0.12 0.08 0.01 -0.05 0.00 34 1 0.11 0.00 -0.13 -0.04 0.03 -0.01 -0.02 0.00 0.08 19 20 21 A A A Frequencies -- 689.0298 756.6139 781.5530 Red. masses -- 6.1956 2.8281 1.3029 Frc consts -- 1.7330 0.9539 0.4689 %ModelSys -- 97.0189 70.0950 8.0715 %RealSys -- 2.9811 29.9050 91.9285 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.06 -0.09 0.10 0.15 -0.02 0.02 0.04 2 6 0.01 0.29 -0.16 0.04 -0.03 -0.11 0.00 -0.02 -0.02 3 6 0.24 0.19 0.13 -0.06 0.03 0.10 -0.02 0.00 0.01 4 6 0.07 -0.04 0.07 0.13 -0.02 -0.16 0.03 0.00 -0.03 5 6 0.03 -0.32 0.10 -0.05 0.06 0.10 -0.02 -0.02 0.02 6 6 -0.28 -0.16 -0.07 0.08 -0.02 -0.09 0.00 -0.03 -0.01 7 1 -0.04 0.20 -0.24 0.07 -0.09 -0.20 0.01 -0.03 -0.04 8 1 0.20 0.10 0.23 -0.11 0.02 0.19 -0.03 -0.02 0.02 9 1 0.14 -0.27 0.08 -0.13 0.10 0.22 -0.03 -0.04 0.01 10 1 -0.31 -0.04 -0.06 0.15 -0.05 -0.21 0.01 -0.05 -0.01 11 6 -0.03 0.01 -0.03 0.00 -0.08 0.03 -0.02 0.03 0.00 12 1 -0.04 -0.07 -0.15 0.00 -0.20 -0.17 -0.01 0.10 0.10 13 1 -0.11 0.13 -0.06 -0.02 0.11 -0.08 0.05 -0.05 0.01 14 6 -0.01 0.01 0.00 0.01 -0.05 0.02 0.01 0.03 -0.03 15 1 -0.01 0.04 0.01 0.22 0.08 -0.15 -0.13 -0.05 0.10 16 1 -0.03 0.01 -0.02 -0.24 0.08 -0.05 0.16 0.00 0.08 17 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.06 0.00 -0.04 18 1 0.00 -0.01 -0.02 0.00 0.04 -0.01 -0.03 -0.25 0.39 19 1 0.01 0.00 0.01 0.01 0.03 0.01 -0.39 0.15 -0.19 20 6 0.00 0.00 0.00 0.00 0.03 0.00 0.07 -0.01 -0.03 21 1 0.01 -0.01 0.00 0.01 0.04 0.00 -0.37 0.15 -0.11 22 1 0.00 0.01 -0.01 0.01 0.05 0.00 0.05 -0.19 0.41 23 6 0.02 -0.01 0.03 -0.07 -0.04 -0.01 0.01 0.01 0.00 24 1 0.18 -0.01 0.05 0.09 0.06 0.07 -0.04 0.04 0.02 25 1 -0.02 -0.07 0.16 -0.15 -0.07 0.18 0.03 0.03 -0.04 26 6 0.01 0.00 0.00 -0.05 -0.03 -0.02 0.01 0.00 0.02 27 1 0.03 -0.01 0.01 0.29 -0.12 0.08 -0.05 0.02 -0.01 28 1 0.03 0.02 -0.02 -0.09 0.32 0.10 0.02 -0.07 -0.02 29 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.04 0.02 0.01 30 1 0.00 -0.01 0.02 0.09 0.03 0.09 -0.14 -0.04 -0.07 31 1 0.00 0.00 0.00 -0.05 0.10 -0.04 0.05 -0.09 0.03 32 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.01 -0.01 33 1 0.01 -0.01 0.00 -0.02 0.05 0.01 0.01 -0.08 -0.03 34 1 0.01 0.00 0.00 0.06 0.04 -0.04 -0.10 -0.05 0.07 22 23 24 A A A Frequencies -- 795.9399 811.3360 830.7677 Red. masses -- 1.4478 1.4395 2.1369 Frc consts -- 0.5404 0.5583 0.8689 %ModelSys -- 25.2227 85.7218 44.8368 %RealSys -- 74.7773 14.2782 55.1632 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 0.04 -0.04 0.00 0.00 -0.05 -0.05 2 6 -0.02 0.05 0.03 0.00 -0.01 -0.07 0.03 0.10 0.01 3 6 -0.01 0.02 0.01 0.05 0.03 -0.08 0.06 0.06 0.00 4 6 -0.04 0.03 0.04 0.01 -0.02 0.05 -0.09 -0.02 0.06 5 6 0.05 0.01 0.01 -0.05 0.02 0.03 0.07 0.08 -0.07 6 6 0.03 0.01 0.04 -0.02 0.08 0.04 0.06 0.05 -0.02 7 1 0.16 -0.06 -0.21 -0.22 0.24 0.38 0.12 0.09 -0.06 8 1 0.17 -0.06 -0.26 -0.26 0.16 0.37 0.06 0.14 -0.03 9 1 0.05 -0.01 -0.01 0.25 -0.07 -0.34 -0.11 0.22 0.27 10 1 0.04 0.05 0.01 0.21 -0.11 -0.34 -0.07 0.23 0.17 11 6 -0.03 -0.02 -0.02 0.00 -0.02 0.03 -0.04 -0.09 0.04 12 1 -0.01 0.08 0.11 -0.07 -0.09 -0.01 -0.04 -0.18 -0.11 13 1 -0.01 -0.15 0.06 -0.04 0.06 0.00 -0.17 0.01 0.05 14 6 0.01 0.04 -0.02 -0.01 0.00 0.01 -0.04 -0.07 0.07 15 1 -0.12 -0.06 0.08 0.00 -0.01 -0.01 0.19 0.11 -0.10 16 1 0.16 0.01 0.10 -0.03 0.02 0.03 -0.36 0.09 -0.02 17 6 0.01 0.03 -0.02 0.00 0.00 -0.02 0.01 -0.02 0.00 18 1 -0.01 -0.04 0.11 -0.01 -0.06 0.04 -0.02 -0.14 0.07 19 1 -0.13 0.04 -0.07 -0.06 0.05 -0.03 -0.08 0.15 0.00 20 6 0.03 0.01 0.03 0.03 0.01 0.00 0.04 0.02 -0.04 21 1 0.01 0.09 0.03 -0.05 0.06 -0.01 -0.23 0.07 -0.09 22 1 0.03 -0.01 0.06 0.03 -0.01 0.08 0.03 -0.06 0.23 23 6 -0.02 0.00 -0.03 -0.01 -0.03 0.01 -0.04 -0.10 0.01 24 1 0.15 0.02 0.00 -0.04 -0.08 -0.03 -0.08 -0.15 -0.05 25 1 -0.08 -0.06 0.13 -0.01 0.05 0.01 -0.01 -0.10 -0.06 26 6 -0.04 -0.06 -0.05 -0.01 -0.03 -0.02 0.01 -0.05 -0.01 27 1 0.28 -0.17 0.16 0.12 -0.07 0.05 0.10 -0.05 -0.09 28 1 -0.04 0.33 0.01 -0.01 0.13 -0.01 -0.01 -0.02 0.02 29 6 -0.03 -0.07 -0.04 -0.02 -0.02 -0.02 -0.01 0.02 0.01 30 1 0.23 0.06 0.25 0.05 0.01 0.08 -0.15 -0.07 -0.01 31 1 -0.25 0.25 -0.10 -0.07 0.08 -0.05 0.11 -0.05 -0.02 32 6 0.01 -0.04 0.02 0.01 -0.01 0.01 0.00 0.06 -0.02 33 1 -0.08 0.14 0.08 -0.01 0.04 0.02 0.08 -0.12 -0.07 34 1 0.07 0.01 -0.16 0.02 0.00 -0.05 -0.06 0.02 0.18 25 26 27 A A A Frequencies -- 851.5885 888.9601 913.2978 Red. masses -- 1.6199 2.1067 1.8766 Frc consts -- 0.6921 0.9809 0.9222 %ModelSys -- 82.4551 32.3333 11.5777 %RealSys -- 17.5449 67.6667 88.4223 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.06 0.04 -0.01 -0.06 0.03 0.01 -0.03 2 6 -0.01 -0.02 -0.07 0.04 -0.07 0.07 -0.02 -0.04 0.03 3 6 -0.03 -0.02 -0.08 0.05 -0.05 0.06 -0.04 -0.03 0.00 4 6 -0.06 0.02 0.07 0.01 0.01 -0.01 0.02 0.03 0.00 5 6 0.07 -0.06 -0.03 -0.05 0.03 -0.06 -0.02 -0.03 0.00 6 6 0.05 -0.06 -0.04 -0.10 0.00 -0.07 -0.04 -0.03 -0.01 7 1 -0.22 0.18 0.30 -0.04 -0.14 0.04 -0.05 -0.05 0.02 8 1 -0.24 0.02 0.25 0.17 -0.07 -0.12 0.06 -0.11 -0.13 9 1 -0.27 0.04 0.38 0.04 0.05 -0.10 0.02 -0.09 -0.11 10 1 -0.23 0.20 0.42 -0.15 -0.03 0.01 -0.08 -0.04 0.07 11 6 0.02 0.03 0.02 0.04 0.03 0.09 0.06 0.06 0.00 12 1 0.01 -0.04 -0.07 -0.02 -0.20 -0.21 0.06 0.00 -0.09 13 1 0.04 0.13 -0.06 -0.17 0.32 0.03 0.06 0.15 -0.07 14 6 0.03 0.00 -0.01 -0.01 -0.05 0.07 -0.03 -0.05 0.01 15 1 0.04 -0.02 -0.04 0.20 0.05 -0.15 0.07 0.04 -0.05 16 1 0.02 0.01 0.00 -0.28 0.08 -0.03 -0.13 -0.09 -0.14 17 6 0.01 0.01 -0.03 -0.02 0.01 -0.07 -0.01 -0.03 0.03 18 1 0.00 0.02 0.04 -0.04 -0.08 0.00 0.00 -0.10 -0.10 19 1 -0.06 0.00 -0.06 -0.08 0.17 -0.06 0.11 0.00 0.07 20 6 0.01 0.00 0.02 0.04 0.00 -0.02 0.06 0.05 0.00 21 1 0.05 0.06 0.03 -0.11 0.22 -0.02 -0.07 -0.05 -0.04 22 1 0.00 0.00 -0.01 0.03 -0.04 0.16 0.06 0.05 0.13 23 6 0.03 0.03 0.01 0.05 0.08 -0.04 0.01 0.06 0.07 24 1 0.00 -0.02 -0.04 0.14 0.10 -0.02 -0.18 0.17 0.14 25 1 0.05 0.05 -0.05 0.02 0.06 0.03 0.04 0.17 -0.01 26 6 0.01 0.00 -0.02 -0.01 0.05 -0.01 -0.01 -0.09 0.02 27 1 -0.03 -0.02 0.07 -0.09 0.04 0.08 0.08 -0.16 0.25 28 1 0.04 0.03 -0.07 0.02 0.04 -0.06 0.03 0.14 -0.04 29 6 -0.01 -0.04 -0.03 -0.02 -0.03 0.01 -0.04 -0.03 -0.07 30 1 0.11 0.03 0.10 0.09 0.04 -0.01 0.04 -0.02 0.24 31 1 -0.13 0.11 -0.05 -0.08 0.03 0.01 -0.18 0.20 -0.11 32 6 0.00 -0.03 0.02 0.00 -0.07 0.08 0.01 0.13 -0.08 33 1 -0.05 0.10 0.06 -0.25 0.20 0.15 0.32 -0.19 -0.16 34 1 0.04 0.00 -0.11 0.04 -0.04 -0.28 -0.01 0.10 0.37 28 29 30 A A A Frequencies -- 919.1728 937.7451 984.9865 Red. masses -- 2.5309 1.9650 1.2827 Frc consts -- 1.2598 1.0181 0.7332 %ModelSys -- 46.5077 21.6903 95.3983 %RealSys -- 53.4923 78.3097 4.6017 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 0.02 -0.02 -0.02 0.01 0.00 -0.01 2 6 0.10 -0.05 0.05 -0.06 0.08 -0.01 -0.02 0.00 0.01 3 6 0.13 0.01 0.05 -0.08 0.03 -0.01 0.01 -0.02 -0.02 4 6 0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.01 0.00 0.01 5 6 -0.07 0.08 -0.12 0.01 -0.01 0.02 0.05 -0.04 -0.07 6 6 -0.08 0.00 -0.09 0.03 0.00 0.04 -0.06 0.03 0.08 7 1 0.08 -0.09 0.03 0.15 -0.02 -0.27 0.05 -0.11 -0.16 8 1 0.00 0.18 0.22 -0.01 -0.03 -0.13 -0.12 0.00 0.18 9 1 -0.16 0.19 0.09 -0.01 -0.04 0.00 -0.38 0.13 0.51 10 1 -0.12 -0.06 -0.02 0.08 -0.02 -0.05 0.31 -0.30 -0.51 11 6 -0.08 -0.13 -0.05 0.04 0.03 0.06 0.02 0.02 0.01 12 1 -0.08 0.02 0.16 -0.03 -0.13 -0.11 0.01 0.00 -0.02 13 1 0.02 -0.35 0.04 -0.10 0.25 0.01 0.00 0.07 -0.01 14 6 0.00 0.04 -0.03 0.02 0.03 0.00 -0.01 0.00 0.00 15 1 -0.13 -0.05 0.09 0.01 -0.07 -0.07 0.00 0.00 -0.01 16 1 0.14 0.07 0.17 0.05 0.03 0.04 0.00 -0.02 -0.02 17 6 0.02 0.03 0.02 -0.04 0.02 -0.05 -0.01 0.00 0.00 18 1 0.01 0.04 0.09 -0.03 0.02 -0.09 -0.01 -0.03 -0.03 19 1 -0.07 -0.03 -0.03 0.01 0.00 -0.03 0.02 0.01 0.01 20 6 0.00 0.01 0.05 0.03 -0.02 0.03 0.01 0.00 0.00 21 1 0.13 -0.05 0.07 0.04 0.04 0.04 -0.02 0.01 -0.01 22 1 0.00 0.05 -0.08 0.04 0.07 0.04 0.01 -0.01 0.03 23 6 0.03 0.01 0.10 0.01 -0.11 0.14 0.00 0.03 -0.02 24 1 -0.31 0.02 0.09 -0.54 -0.15 0.05 0.07 0.04 0.00 25 1 0.14 0.18 -0.18 0.19 0.15 -0.30 -0.01 -0.02 0.02 26 6 0.02 0.01 0.03 0.01 0.01 0.02 0.01 0.00 0.00 27 1 -0.16 0.03 0.11 -0.07 0.05 -0.06 -0.04 0.00 0.03 28 1 0.10 -0.06 -0.14 0.10 -0.06 -0.17 0.01 -0.02 0.00 29 6 -0.04 -0.03 -0.08 -0.05 0.02 -0.07 0.00 -0.01 0.00 30 1 0.15 0.06 0.07 0.02 0.06 -0.12 0.01 -0.01 0.03 31 1 -0.24 0.13 -0.05 -0.08 0.01 -0.04 -0.03 0.01 0.00 32 6 0.02 -0.01 -0.03 0.04 -0.07 0.00 -0.01 0.01 0.00 33 1 0.14 0.05 -0.01 0.02 0.19 0.08 0.00 -0.02 -0.01 34 1 0.04 0.01 0.00 -0.01 -0.09 -0.25 0.00 0.01 0.03 31 32 33 A A A Frequencies -- 987.7324 996.0697 1015.0900 Red. masses -- 1.3530 1.6650 1.8199 Frc consts -- 0.7777 0.9733 1.1049 %ModelSys -- 83.4738 19.9339 3.8023 %RealSys -- 16.5262 80.0661 96.1977 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 0.00 -0.03 2 6 -0.05 0.03 0.08 -0.04 0.01 0.04 0.00 0.02 0.00 3 6 0.04 -0.03 -0.09 0.04 -0.02 -0.03 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 -0.03 5 6 -0.03 -0.01 0.03 -0.01 0.04 0.00 0.00 -0.01 0.02 6 6 0.03 -0.03 -0.01 -0.01 0.01 -0.05 0.02 0.00 0.03 7 1 0.27 -0.25 -0.47 0.11 -0.15 -0.26 0.03 0.01 -0.02 8 1 -0.37 0.14 0.51 -0.13 0.02 0.23 0.01 0.01 -0.03 9 1 0.07 -0.09 -0.16 0.08 0.05 -0.06 0.02 -0.04 -0.04 10 1 -0.07 0.03 0.16 -0.08 0.10 0.06 0.07 -0.03 -0.05 11 6 0.00 0.02 -0.05 0.03 0.00 0.14 -0.05 0.07 0.01 12 1 0.10 0.12 0.01 -0.19 -0.27 -0.07 0.05 0.14 0.04 13 1 0.07 -0.10 -0.02 -0.20 0.33 0.05 -0.03 -0.01 0.05 14 6 -0.01 -0.03 0.03 0.03 0.06 -0.05 0.00 -0.09 0.04 15 1 0.07 0.09 0.01 -0.12 -0.20 -0.06 0.12 0.16 0.06 16 1 -0.11 -0.04 -0.09 0.22 0.06 0.16 -0.25 -0.03 -0.12 17 6 0.00 0.00 0.03 0.00 -0.02 -0.08 0.10 -0.06 -0.07 18 1 0.00 0.00 -0.03 -0.01 -0.03 0.05 0.05 -0.04 0.32 19 1 0.06 0.10 0.07 -0.13 -0.24 -0.16 -0.30 -0.01 -0.21 20 6 0.01 0.02 -0.03 -0.03 -0.05 0.05 -0.11 0.02 0.01 21 1 -0.07 0.05 -0.04 0.15 -0.11 0.08 0.19 0.22 0.11 22 1 0.01 0.03 0.06 -0.04 -0.09 -0.14 -0.14 -0.22 -0.32 23 6 0.01 0.01 0.00 -0.03 0.02 -0.03 -0.03 -0.03 0.03 24 1 0.01 -0.01 -0.02 0.12 0.06 0.01 -0.07 -0.06 0.00 25 1 0.01 0.03 -0.01 -0.08 -0.04 0.11 0.00 -0.06 -0.04 26 6 -0.01 0.01 -0.01 0.01 -0.03 0.01 0.03 0.06 0.02 27 1 -0.01 0.00 0.02 0.03 -0.02 -0.01 -0.17 0.12 -0.05 28 1 0.01 0.03 -0.03 -0.05 -0.03 0.11 0.02 -0.12 0.01 29 6 -0.01 -0.01 0.01 0.03 0.01 0.00 0.06 -0.05 -0.06 30 1 0.01 0.01 0.00 -0.03 -0.04 0.06 0.25 0.06 0.10 31 1 -0.01 0.01 -0.01 0.03 -0.01 0.01 -0.14 0.11 -0.03 32 6 0.00 -0.01 0.02 -0.02 0.05 -0.05 -0.04 0.05 0.02 33 1 -0.10 0.02 0.03 0.21 -0.08 -0.08 0.07 0.03 0.01 34 1 0.04 0.01 -0.05 -0.09 -0.01 0.16 0.15 0.16 0.13 34 35 36 A A A Frequencies -- 1037.9197 1060.5645 1090.8190 Red. masses -- 1.7359 1.5623 1.4532 Frc consts -- 1.1018 1.0353 1.0188 %ModelSys -- 8.1030 10.1039 8.5570 %RealSys -- 91.8970 89.8961 91.4430 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.04 0.02 -0.01 0.03 0.00 -0.01 2 6 0.00 -0.02 0.02 0.04 -0.03 0.02 0.01 -0.02 0.02 3 6 -0.01 0.01 -0.01 0.04 -0.01 0.00 -0.02 -0.01 -0.02 4 6 0.02 0.03 0.03 -0.04 0.03 0.00 -0.01 0.01 0.01 5 6 -0.02 0.00 -0.05 0.02 -0.02 0.03 0.03 -0.02 0.03 6 6 -0.04 -0.02 -0.02 0.01 -0.01 0.03 -0.04 0.02 -0.03 7 1 0.06 -0.02 -0.02 -0.02 -0.01 0.08 0.02 -0.02 0.00 8 1 0.00 0.02 -0.03 -0.02 0.05 0.09 -0.04 0.00 -0.01 9 1 -0.12 0.02 0.05 0.01 -0.06 -0.02 0.10 0.03 0.06 10 1 -0.04 -0.09 0.00 0.05 -0.01 -0.04 -0.03 0.09 -0.06 11 6 -0.03 0.03 0.01 -0.07 0.05 -0.01 0.06 -0.04 -0.03 12 1 -0.05 0.06 0.08 0.23 0.20 -0.07 -0.12 -0.10 0.05 13 1 -0.02 0.00 0.03 -0.30 -0.16 0.27 0.37 0.07 -0.30 14 6 0.03 -0.02 0.00 0.07 -0.03 0.03 -0.08 0.01 0.01 15 1 0.02 0.07 0.07 0.17 0.07 -0.05 -0.06 -0.05 -0.03 16 1 -0.02 -0.05 -0.08 -0.08 0.02 -0.04 -0.08 0.13 0.16 17 6 0.03 -0.04 -0.02 -0.03 0.00 -0.07 0.04 0.06 0.03 18 1 0.03 0.11 0.11 -0.01 0.18 -0.03 0.00 -0.12 0.09 19 1 -0.09 -0.11 -0.08 -0.07 -0.09 -0.10 0.00 0.34 0.08 20 6 -0.08 -0.03 -0.05 0.00 -0.03 0.02 -0.05 -0.03 0.00 21 1 0.00 -0.01 -0.02 0.05 0.01 0.03 0.05 0.13 0.05 22 1 -0.08 -0.06 -0.14 0.02 0.11 -0.01 -0.09 -0.25 -0.16 23 6 0.08 0.01 0.08 -0.04 0.03 -0.01 -0.04 0.02 0.01 24 1 -0.19 -0.10 -0.04 -0.05 0.38 0.27 -0.08 0.28 0.22 25 1 0.06 0.44 0.03 0.01 -0.26 -0.07 0.00 -0.15 -0.03 26 6 -0.07 -0.08 -0.07 0.03 -0.08 0.02 0.04 -0.05 0.00 27 1 0.38 -0.17 -0.02 0.08 -0.07 0.00 0.10 -0.02 -0.11 28 1 -0.06 0.33 -0.01 0.03 -0.05 -0.01 -0.01 -0.04 0.06 29 6 0.06 0.08 0.05 -0.03 0.07 -0.03 0.03 0.04 -0.03 30 1 -0.13 -0.04 -0.05 -0.16 -0.03 -0.06 -0.04 -0.01 -0.02 31 1 0.44 0.03 -0.16 0.10 0.00 -0.06 0.15 0.06 -0.12 32 6 0.02 0.00 0.04 0.04 -0.02 -0.02 0.00 -0.03 0.02 33 1 -0.10 0.02 0.03 0.22 0.16 0.04 0.19 0.17 0.07 34 1 0.02 0.00 -0.06 -0.19 -0.17 -0.16 -0.15 -0.13 -0.12 37 38 39 A A A Frequencies -- 1098.1013 1112.1104 1122.2016 Red. masses -- 2.4433 1.1851 1.3846 Frc consts -- 1.7358 0.8636 1.0274 %ModelSys -- 92.1904 5.8152 3.2950 %RealSys -- 7.8096 94.1848 96.7050 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.02 0.00 -0.03 0.02 0.00 2 6 0.13 -0.08 0.11 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 -0.14 0.06 -0.11 -0.01 0.00 0.00 0.01 -0.01 0.01 4 6 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.02 0.01 -0.02 5 6 0.11 -0.08 0.10 -0.03 0.00 -0.02 0.01 0.01 0.02 6 6 -0.13 0.05 -0.10 0.02 -0.02 0.02 0.01 -0.01 0.01 7 1 0.41 0.09 0.14 -0.01 0.01 0.01 0.00 0.02 0.05 8 1 -0.16 0.39 -0.16 0.00 0.00 -0.02 -0.01 0.01 0.03 9 1 0.29 0.11 0.24 -0.10 -0.06 -0.05 0.03 -0.01 -0.02 10 1 -0.08 0.29 -0.27 0.01 -0.11 0.06 0.02 0.01 -0.01 11 6 -0.02 0.00 0.00 0.01 0.00 -0.05 0.02 -0.02 0.01 12 1 0.09 0.04 -0.05 0.29 0.10 -0.18 0.19 -0.04 -0.19 13 1 -0.15 -0.06 0.12 -0.16 -0.13 0.15 -0.33 -0.04 0.24 14 6 0.02 0.00 0.00 -0.01 0.02 0.02 0.00 0.07 -0.04 15 1 0.03 -0.01 -0.02 0.07 -0.09 -0.17 -0.07 -0.11 -0.06 16 1 0.01 0.02 0.02 -0.04 0.15 0.17 0.20 -0.05 -0.01 17 6 -0.01 -0.01 -0.02 -0.03 0.04 -0.02 -0.04 -0.04 0.04 18 1 -0.01 0.00 -0.03 -0.05 -0.18 -0.08 -0.05 -0.30 -0.14 19 1 -0.01 -0.07 -0.02 0.04 0.24 0.06 0.15 0.08 0.13 20 6 0.02 0.00 0.01 0.00 -0.04 0.04 -0.02 -0.02 -0.07 21 1 0.01 -0.05 0.00 0.06 0.09 0.06 -0.11 0.07 -0.06 22 1 0.03 0.06 0.04 -0.03 -0.22 -0.04 -0.05 -0.27 -0.02 23 6 0.01 -0.02 0.00 0.01 0.01 0.02 -0.02 0.00 0.03 24 1 0.04 -0.18 -0.12 0.07 -0.30 -0.22 -0.13 0.18 0.16 25 1 -0.02 0.10 0.05 -0.11 0.34 0.22 0.08 -0.17 -0.16 26 6 0.00 0.02 0.00 0.02 0.00 0.00 0.01 0.03 -0.03 27 1 -0.03 0.02 -0.02 0.03 0.01 -0.06 -0.02 0.04 -0.03 28 1 -0.01 -0.01 0.02 -0.06 -0.04 0.15 0.04 0.05 -0.08 29 6 -0.01 -0.02 0.01 0.03 -0.01 0.00 0.06 -0.02 -0.02 30 1 0.01 0.00 0.02 -0.01 -0.05 0.08 0.08 -0.01 0.10 31 1 -0.08 -0.04 0.06 -0.02 -0.01 0.03 0.17 0.19 -0.22 32 6 0.00 0.01 -0.01 -0.03 0.00 -0.02 -0.04 0.03 0.07 33 1 -0.02 -0.05 -0.03 0.24 0.07 0.00 -0.24 -0.07 0.02 34 1 0.02 0.02 0.04 -0.23 -0.14 0.01 0.14 0.14 0.10 40 41 42 A A A Frequencies -- 1141.2329 1161.8760 1172.6796 Red. masses -- 1.5829 1.1609 1.1725 Frc consts -- 1.2146 0.9233 0.9500 %ModelSys -- 3.8034 2.6481 3.5838 %RealSys -- 96.1966 97.3519 96.4162 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 2 6 -0.02 -0.02 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 3 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 4 6 0.03 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.01 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 -0.01 6 6 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.01 -0.01 -0.01 7 1 0.00 -0.03 -0.02 0.01 0.02 -0.01 0.05 0.05 0.02 8 1 0.04 0.02 -0.05 0.00 0.03 -0.02 -0.02 -0.03 0.03 9 1 -0.02 0.02 0.00 0.04 0.02 0.02 0.05 0.07 0.03 10 1 -0.03 0.06 0.00 0.01 0.03 -0.01 -0.02 -0.02 0.00 11 6 -0.02 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.02 12 1 -0.24 -0.02 0.20 -0.09 0.00 0.08 -0.05 -0.06 0.02 13 1 0.04 0.03 -0.03 0.05 0.00 -0.04 -0.14 0.01 0.10 14 6 0.06 -0.01 -0.01 0.02 0.00 0.00 0.01 0.02 -0.02 15 1 0.01 0.14 0.15 0.03 -0.01 -0.02 -0.07 0.20 0.24 16 1 0.11 -0.24 -0.29 0.00 0.02 0.01 0.15 -0.34 -0.39 17 6 -0.05 -0.02 0.02 -0.02 0.01 0.00 -0.01 -0.02 0.01 18 1 0.00 0.19 -0.10 0.00 0.12 -0.02 -0.02 -0.18 -0.09 19 1 0.08 -0.07 0.05 0.01 0.01 0.01 0.07 0.17 0.08 20 6 0.03 0.00 -0.07 -0.01 -0.04 -0.03 -0.02 0.04 0.00 21 1 -0.14 0.13 -0.08 -0.04 0.02 -0.03 0.07 0.39 0.07 22 1 0.03 0.00 0.10 -0.02 -0.11 -0.02 -0.05 -0.17 -0.08 23 6 -0.09 0.02 0.04 0.02 -0.02 -0.03 0.04 -0.01 -0.03 24 1 0.03 -0.11 -0.07 0.09 -0.15 -0.13 0.03 0.01 0.00 25 1 -0.19 0.16 0.26 0.07 -0.14 -0.12 0.04 -0.02 -0.05 26 6 0.13 0.01 0.00 -0.05 0.03 0.03 -0.05 -0.02 0.03 27 1 -0.01 0.10 -0.22 -0.36 -0.05 0.59 0.02 -0.05 0.06 28 1 0.02 -0.21 0.14 0.11 0.14 -0.22 -0.06 0.03 0.05 29 6 0.01 -0.03 -0.06 0.03 0.00 0.02 0.00 0.02 0.01 30 1 -0.09 -0.12 0.21 -0.04 -0.06 0.20 0.09 0.10 -0.17 31 1 0.03 0.21 -0.22 0.24 0.15 -0.18 -0.13 -0.18 0.21 32 6 -0.02 0.00 0.06 0.01 0.03 0.01 0.01 -0.01 -0.03 33 1 0.07 0.16 0.10 0.22 0.11 0.04 0.25 0.12 0.01 34 1 -0.20 -0.12 -0.05 -0.23 -0.14 -0.02 -0.07 -0.06 -0.06 43 44 45 A A A Frequencies -- 1184.2703 1193.2682 1211.0177 Red. masses -- 1.6789 1.5550 1.3720 Frc consts -- 1.3873 1.3045 1.1855 %ModelSys -- 91.9282 0.5143 4.7270 %RealSys -- 8.0718 99.4857 95.2730 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 -0.06 -0.10 0.02 0.00 0.01 0.00 0.00 -0.02 0.01 3 6 0.06 0.11 0.01 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 6 -0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 6 0.07 0.10 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 7 1 -0.27 -0.32 -0.12 0.02 0.01 0.00 -0.06 -0.07 -0.01 8 1 0.12 0.39 -0.16 -0.01 -0.02 0.03 0.01 0.09 -0.02 9 1 -0.35 -0.30 -0.03 0.02 0.02 0.01 -0.09 -0.08 -0.02 10 1 0.06 0.46 -0.08 -0.01 -0.02 0.00 0.02 0.09 -0.02 11 6 0.00 0.01 0.01 -0.06 0.04 -0.01 0.06 -0.04 0.01 12 1 -0.06 -0.01 0.06 -0.24 0.08 0.25 0.30 -0.09 -0.31 13 1 0.00 0.00 0.01 0.15 -0.01 -0.11 -0.09 0.01 0.07 14 6 0.02 0.00 0.00 0.08 -0.03 0.02 -0.11 0.01 -0.02 15 1 0.05 -0.03 -0.06 0.20 -0.12 -0.22 -0.24 0.06 0.20 16 1 0.04 -0.02 -0.01 -0.01 0.10 0.12 -0.07 -0.08 -0.12 17 6 -0.01 -0.01 0.00 -0.08 0.02 -0.01 0.04 0.04 0.03 18 1 -0.02 -0.13 -0.05 -0.03 0.21 -0.13 0.07 0.48 0.17 19 1 0.05 0.08 0.04 0.06 -0.07 0.03 -0.10 -0.26 -0.09 20 6 -0.01 0.01 0.01 0.07 -0.03 0.00 0.03 0.00 -0.02 21 1 0.04 0.11 0.04 -0.03 0.11 0.00 -0.08 -0.06 -0.06 22 1 -0.02 -0.08 -0.04 0.02 -0.31 0.11 0.03 -0.02 0.05 23 6 0.01 -0.01 0.00 0.07 -0.02 0.00 0.05 -0.01 0.00 24 1 0.00 0.01 0.02 -0.07 0.12 0.11 -0.01 0.01 0.02 25 1 0.01 0.00 -0.01 0.17 -0.12 -0.22 0.10 -0.04 -0.11 26 6 -0.01 -0.01 0.00 -0.08 0.03 -0.01 -0.04 0.02 0.01 27 1 0.01 -0.02 0.04 0.13 0.05 -0.25 0.04 0.04 -0.12 28 1 0.04 0.03 -0.09 -0.21 0.07 0.26 -0.15 0.02 0.23 29 6 0.00 0.01 0.01 0.06 -0.05 -0.01 0.03 -0.03 -0.02 30 1 0.03 0.04 -0.07 0.26 0.09 -0.05 0.11 0.02 0.03 31 1 -0.03 -0.07 0.08 -0.09 -0.07 0.09 0.00 0.03 -0.04 32 6 0.01 0.00 -0.01 -0.06 0.04 0.00 -0.03 0.01 0.02 33 1 0.00 -0.03 -0.02 0.01 -0.04 -0.02 0.08 0.09 0.04 34 1 0.08 0.05 0.01 -0.17 -0.04 0.13 -0.25 -0.14 0.00 46 47 48 A A A Frequencies -- 1224.4314 1239.8272 1260.8473 Red. masses -- 1.1954 1.6468 1.3844 Frc consts -- 1.0559 1.4914 1.2967 %ModelSys -- 0.6976 0.3103 1.4714 %RealSys -- 99.3024 99.6897 98.5286 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.02 -0.02 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 8 1 0.01 0.02 -0.01 0.01 -0.03 0.00 0.00 0.00 0.02 9 1 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 10 1 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 11 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.02 0.03 0.03 12 1 -0.06 0.00 0.07 0.01 -0.03 0.01 -0.04 0.00 0.01 13 1 -0.03 0.00 0.02 0.07 -0.01 -0.05 -0.08 0.03 0.05 14 6 0.03 0.00 0.01 0.00 0.03 0.07 -0.01 -0.06 -0.06 15 1 0.04 0.10 0.07 -0.02 0.32 0.33 0.03 -0.10 -0.14 16 1 0.03 -0.04 -0.05 -0.04 -0.06 -0.10 0.06 -0.27 -0.31 17 6 0.03 -0.02 -0.04 -0.04 0.03 -0.07 0.04 0.09 0.00 18 1 -0.02 -0.36 -0.04 -0.04 -0.04 -0.11 0.04 0.13 0.02 19 1 0.00 0.30 0.01 -0.08 0.03 -0.07 -0.04 0.49 0.03 20 6 -0.04 0.00 0.00 0.03 0.01 0.11 0.01 -0.04 0.05 21 1 -0.05 -0.38 -0.05 0.22 0.17 0.17 -0.01 -0.47 -0.02 22 1 0.02 0.43 -0.03 0.03 0.03 0.09 0.01 0.03 0.04 23 6 0.06 -0.01 -0.01 -0.02 0.01 0.03 -0.03 0.00 0.02 24 1 0.03 -0.01 -0.01 -0.07 0.06 0.06 -0.06 0.03 0.03 25 1 0.13 -0.11 -0.17 0.05 -0.08 -0.11 -0.04 0.02 0.03 26 6 -0.05 0.04 0.04 0.00 0.05 -0.08 0.02 0.00 -0.06 27 1 0.02 0.07 -0.16 -0.01 0.06 -0.12 0.05 -0.03 0.04 28 1 -0.22 0.01 0.35 0.06 0.14 -0.17 0.14 0.03 -0.27 29 6 -0.01 -0.03 -0.01 0.05 -0.05 0.06 0.04 -0.02 0.02 30 1 -0.10 -0.10 0.16 -0.17 -0.20 0.27 0.22 0.10 -0.06 31 1 0.03 0.17 -0.15 0.15 0.07 -0.09 0.00 -0.15 0.13 32 6 0.00 0.00 0.01 -0.05 -0.03 -0.09 -0.04 0.01 0.02 33 1 0.11 0.13 0.05 -0.24 -0.37 -0.18 -0.06 -0.02 0.01 34 1 -0.07 -0.04 0.01 -0.19 -0.14 -0.02 -0.18 -0.09 0.09 49 50 51 A A A Frequencies -- 1264.7115 1279.8383 1283.6851 Red. masses -- 1.5845 1.4748 1.2002 Frc consts -- 1.4932 1.4233 1.1653 %ModelSys -- 4.2364 25.8083 83.7318 %RealSys -- 95.7636 74.1917 16.2682 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.02 0.05 -0.01 0.04 0.01 0.02 -0.01 2 6 -0.02 0.00 -0.01 -0.05 -0.01 -0.02 -0.04 -0.03 -0.01 3 6 -0.02 0.01 -0.01 -0.02 0.05 -0.02 0.00 0.05 -0.02 4 6 0.01 -0.03 0.02 0.04 -0.05 0.04 -0.01 -0.02 -0.01 5 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 0.04 0.03 0.02 6 6 0.00 0.02 -0.01 0.00 0.01 -0.02 0.00 -0.05 0.02 7 1 -0.03 -0.01 -0.03 -0.08 -0.06 -0.07 -0.38 -0.27 -0.10 8 1 -0.01 -0.01 -0.02 0.01 0.10 -0.08 0.01 0.45 -0.14 9 1 0.03 0.03 0.04 0.16 0.18 0.12 0.33 0.26 0.14 10 1 -0.02 -0.04 0.05 -0.05 -0.22 0.13 -0.03 -0.41 0.17 11 6 0.04 -0.04 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 12 1 0.01 -0.01 0.03 0.00 0.01 0.02 -0.05 -0.02 0.01 13 1 0.02 -0.04 -0.01 -0.13 -0.07 0.11 -0.04 -0.02 0.04 14 6 0.02 0.07 0.08 -0.01 -0.01 0.01 0.00 -0.01 -0.01 15 1 -0.05 0.32 0.36 -0.01 0.05 0.05 0.00 -0.07 -0.06 16 1 -0.08 0.17 0.14 -0.03 -0.10 -0.15 0.00 0.02 0.03 17 6 -0.05 -0.05 -0.08 -0.02 0.06 -0.04 0.02 -0.01 0.02 18 1 -0.05 -0.08 -0.12 0.01 0.27 -0.04 0.01 -0.08 0.05 19 1 -0.07 -0.04 -0.08 -0.07 0.25 -0.02 0.03 -0.08 0.01 20 6 0.00 -0.05 -0.03 0.03 -0.06 0.04 -0.01 0.03 -0.01 21 1 -0.11 -0.27 -0.09 0.11 -0.16 0.05 -0.03 0.07 -0.01 22 1 0.02 0.14 0.04 -0.02 -0.35 0.05 0.01 0.13 -0.02 23 6 -0.01 0.00 -0.01 0.02 -0.01 -0.04 0.00 0.00 0.01 24 1 -0.04 0.09 0.07 0.05 0.07 0.04 -0.02 0.07 0.06 25 1 -0.08 0.07 0.12 -0.01 -0.01 0.04 0.00 0.05 0.00 26 6 0.02 -0.03 0.00 0.00 -0.02 0.07 0.00 0.02 -0.03 27 1 0.01 -0.08 0.18 -0.07 -0.01 0.10 0.01 0.02 -0.05 28 1 0.08 -0.05 -0.11 -0.10 -0.07 0.23 0.04 0.05 -0.10 29 6 0.05 0.02 -0.04 -0.04 0.05 -0.04 0.02 -0.02 0.02 30 1 0.41 0.26 -0.25 -0.11 0.00 -0.06 0.01 -0.03 0.06 31 1 -0.02 -0.16 0.12 0.08 0.16 -0.18 -0.03 -0.06 0.07 32 6 -0.05 0.05 0.06 0.02 -0.01 -0.01 -0.01 0.00 0.00 33 1 -0.04 0.10 0.07 -0.17 -0.16 -0.06 0.06 0.05 0.02 34 1 -0.14 -0.01 0.14 0.35 0.21 0.02 -0.15 -0.09 -0.02 52 53 54 A A A Frequencies -- 1289.7490 1293.7736 1327.3599 Red. masses -- 2.2672 1.3946 1.4747 Frc consts -- 2.2220 1.3754 1.5309 %ModelSys -- 66.2851 1.4476 17.6391 %RealSys -- 33.7149 98.5524 82.3609 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 0.11 0.02 0.01 0.01 0.02 -0.01 0.02 2 6 -0.08 0.00 -0.02 -0.01 -0.01 0.00 -0.02 -0.04 0.01 3 6 -0.05 0.07 -0.03 0.00 0.00 0.00 0.01 0.04 -0.01 4 6 0.11 -0.07 0.11 0.02 0.02 0.01 0.06 0.08 0.01 5 6 -0.08 -0.05 -0.07 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.01 0.09 -0.07 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 7 1 0.30 0.18 -0.05 -0.01 -0.01 -0.01 -0.07 -0.09 -0.02 8 1 0.01 -0.36 -0.02 0.00 -0.06 0.00 0.02 -0.12 0.02 9 1 0.00 0.12 0.11 -0.01 0.00 0.00 0.01 0.02 0.00 10 1 -0.09 -0.07 0.12 -0.02 -0.03 0.02 -0.05 -0.14 0.05 11 6 -0.02 0.02 -0.03 0.02 -0.01 -0.02 0.00 0.01 -0.01 12 1 0.10 0.09 -0.02 0.00 -0.01 0.01 0.04 0.02 -0.03 13 1 -0.23 -0.12 0.20 -0.03 -0.01 0.02 0.00 -0.02 0.02 14 6 -0.02 -0.03 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 15 1 0.02 -0.18 -0.19 -0.05 0.09 0.12 0.01 0.00 -0.01 16 1 -0.02 0.03 0.06 -0.04 0.06 0.03 -0.01 0.00 0.00 17 6 0.04 -0.01 0.04 -0.03 -0.01 -0.03 0.00 0.00 0.00 18 1 0.02 -0.09 0.11 0.00 0.20 -0.04 0.00 -0.03 0.00 19 1 0.07 -0.14 0.03 -0.04 0.10 -0.01 0.00 -0.04 -0.01 20 6 -0.01 0.05 -0.01 0.00 -0.07 -0.04 0.00 0.01 0.00 21 1 -0.03 0.13 0.00 -0.06 -0.14 -0.07 0.00 -0.01 0.00 22 1 0.01 0.20 -0.02 -0.02 -0.22 -0.03 0.00 -0.02 -0.01 23 6 -0.02 0.00 -0.03 -0.02 0.01 0.01 -0.09 0.06 0.09 24 1 -0.04 0.28 0.20 0.00 0.02 0.01 0.26 -0.46 -0.32 25 1 -0.01 -0.14 -0.01 0.03 -0.08 -0.09 0.20 -0.48 -0.42 26 6 0.00 0.03 -0.03 -0.02 0.04 -0.05 0.01 -0.05 -0.03 27 1 -0.02 0.04 -0.04 0.11 0.07 -0.26 0.10 -0.09 0.06 28 1 0.06 0.06 -0.14 0.10 0.08 -0.27 -0.05 -0.07 0.08 29 6 0.02 -0.03 0.02 -0.04 -0.06 0.09 0.00 0.02 -0.01 30 1 0.01 -0.04 0.10 -0.22 -0.18 0.21 0.08 0.08 -0.13 31 1 -0.01 -0.07 0.07 -0.21 -0.11 0.22 0.00 -0.05 0.03 32 6 -0.01 -0.01 -0.01 0.06 0.04 0.02 0.00 0.00 0.00 33 1 0.03 0.02 0.01 0.42 0.26 0.10 -0.05 -0.01 0.00 34 1 -0.23 -0.15 -0.04 0.30 0.19 0.07 -0.02 -0.01 0.00 55 56 57 A A A Frequencies -- 1331.4661 1345.5005 1353.9672 Red. masses -- 1.4056 1.3112 1.3837 Frc consts -- 1.4682 1.3986 1.4945 %ModelSys -- 18.6284 0.1597 1.4419 %RealSys -- 81.3716 99.8403 98.5581 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.01 0.03 0.01 5 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.13 0.07 0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 8 1 0.04 0.10 -0.03 0.00 0.01 0.00 0.00 -0.04 0.02 9 1 0.08 0.12 0.04 0.01 0.01 0.00 0.00 0.00 0.01 10 1 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.01 11 6 -0.09 0.04 0.08 -0.02 0.01 0.03 0.00 0.00 0.00 12 1 0.51 0.08 -0.43 0.10 0.00 -0.10 0.00 0.00 0.00 13 1 0.50 0.02 -0.31 0.02 0.02 -0.01 0.00 0.00 0.00 14 6 0.04 0.01 -0.02 0.01 0.00 -0.08 0.00 0.00 0.01 15 1 0.06 0.16 0.07 -0.09 0.05 0.09 0.01 0.00 -0.02 16 1 0.12 -0.04 -0.01 0.02 0.18 0.22 0.01 -0.01 -0.01 17 6 -0.02 0.02 -0.01 -0.01 -0.11 0.01 0.00 0.00 0.00 18 1 -0.03 -0.15 -0.11 0.05 0.40 0.09 0.00 -0.03 -0.01 19 1 0.00 -0.05 -0.02 0.07 0.52 0.16 -0.01 -0.03 -0.01 20 6 0.00 0.00 0.00 -0.01 -0.07 -0.01 0.00 0.01 0.01 21 1 -0.02 -0.08 -0.02 0.16 0.39 0.11 0.04 0.04 0.02 22 1 -0.01 -0.09 -0.02 0.07 0.38 0.17 0.01 0.01 0.03 23 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 24 1 0.00 0.05 0.04 0.01 -0.01 -0.01 0.07 -0.08 -0.09 25 1 -0.01 -0.02 0.01 0.01 -0.02 -0.02 -0.05 -0.03 0.06 26 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.05 0.01 0.13 27 1 -0.01 0.00 0.01 -0.03 0.01 -0.01 0.28 0.06 -0.39 28 1 0.01 0.00 -0.02 -0.01 0.02 0.03 0.25 -0.10 -0.40 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.05 0.03 30 1 -0.01 -0.01 0.01 0.05 0.03 0.00 0.35 0.20 -0.05 31 1 -0.01 0.00 0.01 0.03 -0.02 -0.01 0.41 0.10 -0.32 32 6 0.00 0.00 0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.03 33 1 0.03 0.03 0.01 -0.03 -0.04 -0.04 0.13 -0.03 -0.04 34 1 0.03 0.02 0.00 0.03 0.06 0.08 0.00 0.01 -0.03 58 59 60 A A A Frequencies -- 1382.6241 1398.4896 1401.2729 Red. masses -- 1.6735 1.2936 1.2077 Frc consts -- 1.8849 1.4907 1.3972 %ModelSys -- 3.4821 5.6956 0.8368 %RealSys -- 96.5179 94.3044 99.1632 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 2 6 -0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.00 3 6 0.01 0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 6 6 0.00 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 7 1 0.04 0.04 0.02 0.04 0.05 0.00 0.02 0.01 0.01 8 1 0.02 0.06 -0.01 0.00 0.04 -0.02 0.01 0.03 0.00 9 1 0.03 0.05 0.01 0.04 0.02 0.01 0.01 0.01 0.00 10 1 0.00 0.05 -0.01 0.02 0.05 -0.01 0.00 0.02 -0.01 11 6 0.03 -0.02 -0.05 -0.01 0.00 0.01 0.01 -0.02 -0.01 12 1 0.06 0.09 0.05 -0.04 -0.04 -0.02 0.10 0.15 0.13 13 1 0.07 0.07 -0.11 0.00 -0.05 0.03 -0.09 0.20 -0.06 14 6 -0.09 0.11 0.14 0.02 -0.02 -0.02 0.00 0.00 0.00 15 1 0.30 -0.11 -0.49 -0.07 -0.02 0.08 0.00 0.01 0.00 16 1 0.35 -0.38 -0.18 -0.10 0.04 -0.03 0.01 0.02 0.04 17 6 0.02 -0.02 -0.04 0.00 0.04 0.01 0.00 -0.02 -0.01 18 1 0.03 0.11 0.12 -0.02 -0.09 -0.01 -0.01 -0.04 0.08 19 1 -0.06 -0.08 -0.07 0.03 -0.07 0.00 0.07 -0.02 0.02 20 6 -0.01 -0.08 -0.02 0.01 0.00 -0.01 -0.06 0.05 -0.08 21 1 0.08 0.18 0.04 0.07 -0.02 0.01 0.56 -0.23 0.09 22 1 0.06 0.28 0.11 0.02 0.02 0.11 -0.03 -0.20 0.55 23 6 0.00 0.00 0.01 -0.05 0.01 0.04 0.00 0.00 0.00 24 1 0.02 0.01 0.01 0.43 0.12 0.12 0.01 0.00 0.00 25 1 0.01 0.02 -0.02 0.12 0.34 -0.30 0.00 0.00 -0.01 26 6 0.01 -0.01 -0.01 0.05 -0.03 -0.04 0.00 0.00 0.00 27 1 -0.07 0.01 0.00 -0.28 0.08 -0.10 -0.03 0.01 -0.03 28 1 -0.02 0.07 0.04 -0.06 0.29 0.15 0.00 0.03 0.00 29 6 0.00 0.01 0.00 -0.05 0.00 0.03 0.00 -0.01 -0.01 30 1 0.05 0.03 0.02 0.21 0.14 0.04 0.00 0.00 -0.02 31 1 0.05 -0.05 0.01 0.27 -0.13 -0.06 -0.08 0.00 0.04 32 6 -0.04 0.00 0.00 -0.05 -0.03 -0.02 0.03 0.03 0.05 33 1 0.09 0.07 0.02 0.22 0.08 0.02 0.07 -0.18 -0.04 34 1 0.13 0.11 0.09 0.17 0.11 -0.01 -0.11 -0.08 -0.27 61 62 63 A A A Frequencies -- 1402.1973 1404.6721 1405.8840 Red. masses -- 1.1902 1.1926 1.2262 Frc consts -- 1.3788 1.3864 1.4280 %ModelSys -- 5.7595 0.6597 4.1073 %RealSys -- 94.2405 99.3403 95.8927 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.01 0.01 0.00 0.02 0.02 -0.01 2 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 5 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.00 7 1 0.07 0.06 0.02 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 8 1 0.02 0.09 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 9 1 0.05 0.05 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.01 10 1 0.01 0.06 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 11 6 0.02 -0.04 -0.02 -0.01 0.02 0.01 -0.01 0.03 0.02 12 1 0.22 0.34 0.29 -0.09 -0.14 -0.12 -0.18 -0.27 -0.22 13 1 -0.20 0.44 -0.14 0.08 -0.18 0.05 0.15 -0.34 0.12 14 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.04 0.01 0.02 15 1 0.04 0.08 0.00 0.03 0.00 -0.03 0.18 0.15 -0.12 16 1 0.07 0.03 0.11 0.04 -0.03 0.00 0.24 -0.09 0.11 17 6 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.05 0.00 18 1 0.02 0.09 -0.06 0.00 -0.01 0.01 0.03 0.10 -0.09 19 1 -0.06 0.08 0.00 -0.01 -0.01 -0.01 -0.11 0.08 -0.03 20 6 0.01 0.02 0.03 -0.03 0.02 -0.02 -0.02 0.01 -0.01 21 1 -0.18 0.00 -0.03 0.26 -0.04 0.06 -0.01 -0.04 0.00 22 1 -0.03 -0.10 -0.24 -0.03 -0.15 0.19 -0.03 -0.07 -0.05 23 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.02 24 1 0.28 0.07 0.06 -0.03 -0.01 -0.01 0.34 0.08 0.08 25 1 0.07 0.20 -0.19 -0.01 -0.02 0.03 0.09 0.27 -0.23 26 6 0.00 0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 0.02 27 1 0.07 -0.01 -0.02 -0.08 0.03 -0.06 0.15 -0.03 0.00 28 1 0.01 -0.07 -0.03 -0.01 0.07 0.03 0.03 -0.15 -0.06 29 6 -0.02 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.02 0.00 30 1 -0.01 -0.01 -0.02 0.03 0.01 0.08 -0.06 -0.04 -0.09 31 1 -0.02 0.03 -0.02 0.07 -0.06 -0.01 -0.15 0.10 0.01 32 6 0.07 0.01 -0.02 0.08 -0.02 -0.06 0.06 0.05 0.03 33 1 -0.23 0.08 0.02 -0.38 0.46 0.13 -0.07 -0.22 -0.06 34 1 -0.15 -0.11 0.17 -0.15 -0.12 0.56 -0.16 -0.10 -0.19 64 65 66 A A A Frequencies -- 1408.3859 1411.6044 1415.1425 Red. masses -- 1.2017 1.2664 1.5082 Frc consts -- 1.4043 1.4868 1.7796 %ModelSys -- 1.4962 0.8520 0.3533 %RealSys -- 98.5038 99.1480 99.6467 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.04 -0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 8 1 -0.01 -0.04 0.01 0.00 0.04 -0.02 0.00 -0.03 0.01 9 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 10 1 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.02 0.01 0.04 -0.01 0.01 0.03 0.00 0.02 0.04 13 1 -0.10 0.05 0.04 -0.04 0.03 0.01 -0.07 0.03 0.03 14 6 -0.06 -0.06 -0.05 -0.01 -0.03 -0.02 -0.02 -0.05 -0.03 15 1 0.32 0.46 -0.05 0.07 0.13 0.02 0.10 0.21 0.04 16 1 0.41 -0.04 0.36 0.08 0.00 0.09 0.11 -0.01 0.11 17 6 0.01 -0.01 0.04 0.00 0.03 0.01 -0.01 0.06 0.00 18 1 0.03 0.06 -0.23 -0.01 -0.04 0.02 -0.03 -0.08 0.11 19 1 -0.20 0.01 -0.07 0.03 -0.07 0.00 0.11 -0.11 0.02 20 6 0.01 0.04 0.00 0.01 0.01 -0.01 0.01 -0.03 -0.01 21 1 -0.05 -0.08 -0.03 0.15 0.02 0.03 0.07 0.01 0.01 22 1 -0.01 -0.08 -0.02 0.02 0.02 0.19 0.03 0.09 0.14 23 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 24 1 -0.20 -0.04 -0.04 0.03 0.07 0.06 0.18 -0.03 -0.02 25 1 -0.05 -0.15 0.13 0.03 0.07 -0.06 0.03 0.09 -0.09 26 6 0.03 -0.02 -0.02 -0.03 0.08 -0.06 -0.03 -0.05 0.09 27 1 -0.18 0.05 -0.04 0.43 -0.17 0.37 -0.04 0.04 -0.17 28 1 -0.04 0.18 0.09 -0.06 -0.59 0.03 0.15 0.22 -0.25 29 6 -0.02 0.01 0.01 0.01 0.00 0.02 0.13 0.02 -0.02 30 1 0.09 0.05 0.08 -0.01 0.00 0.06 -0.29 -0.16 -0.38 31 1 0.13 -0.11 0.00 0.12 0.02 -0.06 -0.32 0.35 -0.01 32 6 -0.02 -0.02 0.00 -0.07 -0.06 -0.04 -0.08 -0.04 -0.01 33 1 0.10 0.01 0.01 0.14 0.20 0.05 0.00 0.20 0.07 34 1 0.06 0.03 -0.07 0.15 0.10 0.12 0.08 0.06 0.21 67 68 69 A A A Frequencies -- 1422.8595 1431.8016 1436.8626 Red. masses -- 1.4253 1.5443 2.0132 Frc consts -- 1.7001 1.8653 2.4489 %ModelSys -- 0.3334 2.6904 0.3937 %RealSys -- 99.6666 97.3096 99.6063 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.03 -0.02 -0.01 -0.04 -0.02 -0.02 -0.01 -0.01 0.00 8 1 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 -0.02 0.01 9 1 0.01 0.00 0.00 0.08 0.07 0.04 0.01 0.01 0.00 10 1 0.00 0.02 -0.01 0.01 0.09 -0.03 0.00 0.04 -0.02 11 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 12 1 -0.02 -0.01 0.01 0.02 0.00 -0.03 -0.01 -0.04 -0.06 13 1 -0.04 0.00 0.03 0.02 -0.03 0.00 0.06 -0.07 0.00 14 6 -0.03 -0.05 -0.03 0.00 0.01 0.01 0.00 0.04 0.03 15 1 0.13 0.30 0.06 0.01 0.00 -0.02 0.03 -0.01 -0.06 16 1 0.15 -0.05 0.10 0.02 -0.01 0.01 0.07 -0.01 0.04 17 6 -0.04 0.09 -0.06 -0.02 -0.04 -0.03 -0.04 -0.14 -0.08 18 1 -0.10 -0.15 0.59 -0.02 0.07 0.20 -0.03 0.24 0.50 19 1 0.52 -0.16 0.17 0.16 0.06 0.07 0.39 0.18 0.18 20 6 -0.01 -0.09 0.00 0.01 0.05 0.02 0.05 0.18 0.05 21 1 -0.05 0.09 0.01 -0.05 -0.07 -0.02 -0.15 -0.34 -0.08 22 1 0.00 0.04 -0.09 -0.02 -0.09 -0.08 -0.03 -0.24 -0.12 23 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.01 -0.01 24 1 -0.02 0.00 0.00 -0.19 0.00 0.00 0.06 -0.01 -0.01 25 1 0.00 0.00 0.01 -0.03 -0.07 0.11 0.01 0.04 -0.03 26 6 0.01 0.01 -0.01 0.05 0.01 -0.08 -0.02 -0.01 0.04 27 1 0.00 0.00 -0.01 -0.11 0.00 0.09 0.01 0.01 -0.04 28 1 -0.03 -0.03 0.06 -0.07 0.03 0.16 0.04 0.05 -0.08 29 6 -0.05 -0.01 -0.01 -0.04 -0.08 0.14 0.04 0.05 -0.05 30 1 0.09 0.05 0.14 0.03 0.09 -0.66 -0.04 -0.05 0.26 31 1 0.04 -0.13 0.04 -0.04 0.44 -0.24 0.10 -0.16 0.05 32 6 0.07 0.06 0.02 0.01 0.01 -0.03 -0.08 -0.09 -0.02 33 1 -0.11 -0.12 -0.04 0.14 0.04 -0.01 0.07 0.07 0.03 34 1 -0.04 -0.02 -0.02 -0.05 -0.03 0.01 0.07 0.02 -0.06 70 71 72 A A A Frequencies -- 1445.6334 1487.0341 1495.2854 Red. masses -- 1.3565 2.3371 3.9598 Frc consts -- 1.6703 3.0449 5.2164 %ModelSys -- 92.4623 53.6051 47.7742 %RealSys -- 7.5377 46.3949 52.2258 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.07 -0.05 -0.03 0.01 -0.15 -0.16 0.09 2 6 0.01 0.02 -0.01 -0.05 0.03 -0.04 -0.08 -0.09 -0.01 3 6 0.01 0.02 0.00 0.02 -0.08 0.04 0.06 0.06 0.01 4 6 -0.08 0.02 -0.07 -0.03 -0.17 -0.04 0.04 0.11 0.05 5 6 -0.02 -0.02 -0.01 -0.07 -0.03 -0.03 0.03 0.12 -0.03 6 6 -0.01 -0.03 0.01 0.05 -0.01 0.04 -0.05 -0.14 0.03 7 1 -0.34 -0.23 -0.10 0.31 0.27 0.04 0.24 0.13 0.08 8 1 0.00 -0.40 0.13 0.03 0.45 -0.12 0.07 0.16 0.00 9 1 0.38 0.31 0.17 0.23 0.22 0.10 -0.06 0.07 -0.07 10 1 0.04 0.47 -0.21 0.08 0.23 -0.07 -0.02 0.29 -0.17 11 6 -0.01 0.02 -0.02 0.06 0.06 -0.03 0.21 0.21 -0.12 12 1 0.11 0.07 -0.04 -0.14 -0.09 -0.02 -0.32 -0.17 -0.07 13 1 -0.03 -0.04 0.03 -0.01 -0.09 0.09 -0.05 -0.23 0.28 14 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 -0.01 15 1 -0.01 -0.03 0.00 -0.01 0.03 0.03 -0.02 0.10 0.11 16 1 -0.04 0.02 0.00 -0.04 0.07 0.06 -0.15 0.23 0.21 17 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.01 -0.02 -0.08 0.00 0.00 -0.01 0.00 -0.02 -0.05 19 1 -0.06 -0.01 -0.02 -0.01 -0.01 -0.01 -0.04 -0.04 -0.02 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 22 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 0.00 0.02 0.04 0.22 0.06 -0.03 -0.15 -0.05 24 1 -0.02 -0.06 -0.04 -0.17 -0.14 -0.19 0.08 0.08 0.12 25 1 0.00 0.11 0.02 0.03 -0.32 0.09 -0.03 0.12 -0.05 26 6 -0.01 0.00 0.01 -0.02 -0.03 0.02 0.01 0.02 -0.01 27 1 0.05 -0.01 0.00 0.18 0.00 -0.17 -0.12 0.00 0.11 28 1 0.00 -0.03 0.00 0.02 0.02 -0.05 -0.01 -0.01 0.03 29 6 0.00 0.01 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.01 30 1 0.00 -0.01 0.11 0.00 -0.01 0.06 0.01 0.01 -0.04 31 1 0.01 -0.07 0.03 0.00 -0.05 0.03 0.00 0.03 -0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 34 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1528.6258 1688.4032 1704.4802 Red. masses -- 2.2476 4.9809 3.1494 Frc consts -- 3.0943 8.3658 5.3909 %ModelSys -- 95.9152 98.4655 91.6099 %RealSys -- 4.0848 1.5345 8.3901 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 0.08 0.19 -0.12 0.19 0.15 0.16 -0.05 2 6 0.05 0.13 -0.03 -0.18 -0.01 -0.10 -0.13 -0.05 -0.05 3 6 -0.08 -0.11 -0.01 0.10 -0.14 0.11 0.03 -0.14 0.06 4 6 0.10 -0.06 0.08 -0.21 0.08 -0.18 0.05 0.22 0.03 5 6 0.04 0.12 -0.02 0.19 0.03 0.13 -0.09 -0.06 -0.05 6 6 -0.08 -0.10 -0.01 -0.09 0.16 -0.14 0.00 -0.09 0.06 7 1 -0.42 -0.18 -0.15 0.20 0.25 -0.03 0.36 0.30 0.05 8 1 -0.09 0.42 -0.18 0.10 0.31 0.00 0.04 0.47 -0.09 9 1 -0.35 -0.19 -0.20 -0.23 -0.36 -0.08 0.28 0.28 0.13 10 1 -0.04 0.37 -0.23 -0.17 -0.38 0.11 0.07 0.37 -0.16 11 6 -0.04 0.00 -0.01 -0.01 0.02 -0.02 -0.07 -0.07 0.04 12 1 0.12 0.08 -0.04 0.12 0.07 -0.04 0.00 -0.02 0.01 13 1 -0.02 -0.04 0.01 -0.03 -0.05 0.05 -0.02 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 16 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.04 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.03 -0.02 0.02 0.00 0.02 -0.02 -0.10 -0.03 24 1 0.03 0.05 0.02 -0.03 -0.06 -0.04 -0.01 -0.03 0.00 25 1 0.00 -0.13 -0.02 0.00 0.13 0.03 -0.02 -0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 1 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 0.03 28 1 0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 31 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1779.3692 3002.9085 3003.9092 Red. masses -- 5.0176 1.0860 1.0867 Frc consts -- 9.3601 5.7696 5.7775 %ModelSys -- 96.6966 0.0008 0.0019 %RealSys -- 3.3034 99.9992 99.9981 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.19 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.17 -0.18 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.22 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.14 0.19 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 -0.22 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.36 0.16 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.07 -0.37 0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.28 -0.19 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.33 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 -0.06 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 -0.01 -0.02 0.01 0.03 -0.05 0.04 0.02 -0.03 0.02 13 1 -0.02 -0.02 0.01 0.03 0.03 0.04 0.02 0.02 0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 15 1 0.00 0.00 -0.01 -0.08 0.05 -0.06 -0.05 0.03 -0.03 16 1 0.02 -0.03 -0.02 0.08 0.12 -0.09 0.04 0.06 -0.04 17 6 0.00 0.00 0.00 0.05 0.00 -0.03 0.02 0.00 -0.01 18 1 0.00 0.00 0.00 -0.44 0.06 -0.05 -0.18 0.03 -0.02 19 1 0.00 0.00 0.00 -0.18 -0.09 0.45 -0.08 -0.04 0.19 20 6 0.00 0.00 0.00 -0.04 0.00 0.03 -0.02 0.00 0.01 21 1 0.00 0.00 0.00 0.08 0.05 -0.36 0.03 0.02 -0.13 22 1 0.00 0.00 0.00 0.45 -0.07 -0.02 0.20 -0.03 -0.01 23 6 0.02 0.07 0.02 0.00 0.00 0.00 0.01 0.00 0.01 24 1 0.00 0.03 0.01 0.00 -0.02 0.02 0.01 0.04 -0.05 25 1 0.01 0.02 0.01 0.04 0.00 0.02 -0.10 -0.01 -0.05 26 6 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.02 27 1 0.03 0.01 -0.02 -0.03 -0.14 -0.04 0.06 0.33 0.09 28 1 0.00 0.00 0.00 -0.13 0.01 -0.07 0.31 -0.02 0.17 29 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.05 0.04 30 1 0.00 0.00 0.00 -0.10 0.16 0.02 0.25 -0.39 -0.04 31 1 0.00 0.00 0.00 0.10 0.11 0.17 -0.25 -0.26 -0.42 32 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 0.10 0.01 0.03 -0.11 34 1 0.00 0.00 0.00 0.04 -0.06 0.00 -0.12 0.20 0.00 79 80 81 A A A Frequencies -- 3009.5863 3011.6611 3019.6337 Red. masses -- 1.0881 1.0898 1.0909 Frc consts -- 5.8069 5.8239 5.8607 %ModelSys -- 0.0046 0.0002 0.0037 %RealSys -- 99.9954 99.9998 99.9963 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.21 0.33 -0.22 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.18 -0.18 -0.27 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.01 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.42 -0.25 0.33 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.24 -0.34 0.24 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.02 -0.01 0.01 0.00 0.00 -0.03 0.00 0.00 19 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 20 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.02 -0.14 0.02 0.01 -0.04 -0.01 0.00 0.03 22 1 0.19 -0.03 -0.01 -0.08 0.01 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 0.03 24 1 0.00 0.00 0.00 0.00 0.04 -0.05 0.02 0.20 -0.25 25 1 0.00 0.00 0.00 -0.08 -0.01 -0.04 -0.34 -0.03 -0.16 26 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.03 -0.03 27 1 0.00 0.01 0.00 0.03 0.17 0.04 0.06 0.32 0.08 28 1 0.01 0.00 0.00 0.19 -0.01 0.11 0.46 -0.02 0.26 29 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.03 30 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.21 0.33 0.03 31 1 -0.01 -0.01 -0.01 -0.07 -0.08 -0.13 0.18 0.19 0.31 32 6 0.00 0.00 0.00 -0.03 0.06 -0.05 0.00 -0.01 0.01 33 1 0.00 -0.01 0.02 -0.01 -0.19 0.63 0.00 0.05 -0.16 34 1 0.00 0.01 0.00 0.36 -0.55 -0.01 -0.04 0.06 0.00 82 83 84 A A A Frequencies -- 3024.9140 3027.9303 3030.5453 Red. masses -- 1.0936 1.0949 1.0942 Frc consts -- 5.8959 5.9144 5.9209 %ModelSys -- 0.0041 0.0057 0.0109 %RealSys -- 99.9959 99.9943 99.9891 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.01 -0.04 -0.03 0.01 -0.04 0.00 0.00 0.00 12 1 0.17 -0.27 0.17 0.19 -0.30 0.19 0.00 0.01 0.00 13 1 0.18 0.18 0.28 0.22 0.22 0.34 0.00 0.00 -0.01 14 6 0.00 0.02 -0.02 -0.01 0.03 -0.03 0.00 0.00 0.00 15 1 0.10 -0.06 0.07 0.28 -0.17 0.21 -0.01 0.01 -0.01 16 1 -0.12 -0.18 0.13 -0.17 -0.25 0.17 0.00 0.01 0.00 17 6 -0.04 0.00 0.03 0.03 0.00 -0.02 0.00 0.00 0.00 18 1 0.33 -0.05 0.04 -0.34 0.05 -0.04 0.02 0.00 0.00 19 1 0.14 0.07 -0.36 -0.09 -0.05 0.25 0.01 0.00 -0.02 20 6 -0.04 0.00 0.03 0.03 0.00 -0.02 0.00 0.00 0.00 21 1 0.08 0.05 -0.35 -0.05 -0.04 0.24 0.00 0.00 -0.01 22 1 0.47 -0.08 -0.02 -0.31 0.05 0.01 0.03 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.06 24 1 0.00 0.02 -0.02 0.00 -0.02 0.03 -0.03 -0.40 0.50 25 1 -0.03 0.00 -0.01 0.03 0.00 0.01 0.50 0.04 0.22 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 27 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.34 0.09 28 1 0.01 0.00 0.01 0.00 0.00 0.00 0.29 -0.02 0.15 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 30 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.08 0.13 0.02 31 1 0.01 0.01 0.01 0.00 0.00 -0.01 0.06 0.05 0.10 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.02 0.05 0.00 0.01 -0.04 0.00 0.01 -0.04 34 1 -0.02 0.03 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3076.3259 3080.3529 3083.7425 Red. masses -- 1.0426 1.0452 1.0477 Frc consts -- 5.8134 5.8430 5.8702 %ModelSys -- 0.0010 0.0019 0.0009 %RealSys -- 99.9990 99.9981 99.9991 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.02 13 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.03 0.03 0.05 14 6 0.01 0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 15 1 -0.09 0.07 -0.08 -0.16 0.11 -0.14 0.16 -0.11 0.14 16 1 -0.10 -0.17 0.12 -0.14 -0.24 0.17 0.13 0.21 -0.15 17 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.01 18 1 0.34 -0.04 0.01 0.30 -0.04 0.01 -0.12 0.02 0.00 19 1 -0.16 -0.06 0.33 -0.14 -0.05 0.30 0.06 0.02 -0.14 20 6 0.02 -0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.00 21 1 0.11 0.04 -0.33 0.04 0.02 -0.15 0.02 0.01 -0.05 22 1 -0.34 0.05 0.03 -0.09 0.01 0.01 -0.11 0.01 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.01 -0.01 0.00 -0.04 0.05 0.00 -0.06 0.08 25 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.02 26 6 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 27 1 0.04 0.16 0.05 -0.09 -0.36 -0.10 -0.10 -0.39 -0.12 28 1 -0.08 -0.01 -0.04 0.23 0.01 0.13 0.29 0.01 0.16 29 6 -0.01 0.00 -0.01 0.02 -0.01 0.02 0.02 -0.01 0.00 30 1 0.09 -0.17 -0.03 -0.17 0.31 0.05 -0.12 0.21 0.04 31 1 0.11 0.13 0.20 -0.16 -0.20 -0.29 -0.07 -0.10 -0.14 32 6 0.01 -0.01 -0.02 0.00 0.00 0.02 0.02 -0.02 -0.03 33 1 0.01 -0.13 0.34 0.00 0.09 -0.25 0.01 -0.15 0.40 34 1 -0.21 0.33 -0.02 0.09 -0.14 0.01 -0.26 0.40 -0.03 88 89 90 A A A Frequencies -- 3088.5859 3091.7825 3094.6636 Red. masses -- 1.0494 1.0504 1.0510 Frc consts -- 5.8983 5.9158 5.9306 %ModelSys -- 0.0024 0.0256 0.0089 %RealSys -- 99.9976 99.9744 99.9911 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 -0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 12 1 -0.12 0.16 -0.13 -0.33 0.46 -0.34 -0.01 0.02 -0.01 13 1 0.15 0.13 0.23 0.32 0.26 0.48 0.01 0.01 0.01 14 6 -0.04 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 15 1 0.31 -0.22 0.27 -0.18 0.12 -0.15 -0.03 0.02 -0.03 16 1 0.21 0.36 -0.26 -0.08 -0.14 0.10 -0.02 -0.03 0.02 17 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 -0.03 0.02 -0.05 0.00 0.00 -0.06 0.01 0.00 19 1 -0.08 -0.03 0.15 0.01 0.00 -0.01 0.02 0.01 -0.05 20 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.09 0.04 -0.32 -0.05 -0.02 0.16 0.00 0.00 -0.01 22 1 -0.21 0.03 0.02 0.11 -0.02 -0.01 -0.03 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 24 1 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 0.27 -0.36 25 1 0.02 0.00 0.01 -0.01 0.00 -0.01 0.38 0.01 0.20 26 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 27 1 0.02 0.08 0.02 -0.01 -0.03 -0.01 0.08 0.33 0.10 28 1 -0.07 0.00 -0.04 0.03 0.00 0.01 -0.25 0.00 -0.14 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 30 1 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.24 0.41 0.06 31 1 -0.02 -0.02 -0.03 0.01 0.02 0.02 -0.14 -0.19 -0.26 32 6 -0.01 0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 33 1 -0.01 0.09 -0.24 0.00 -0.03 0.07 0.01 -0.03 0.09 34 1 0.11 -0.17 0.01 -0.03 0.04 0.00 -0.09 0.14 -0.01 91 92 93 A A A Frequencies -- 3098.1203 3100.1949 3348.1992 Red. masses -- 1.0529 1.0552 1.0880 Frc consts -- 5.9542 5.9752 7.1863 %ModelSys -- 0.0195 0.0014 99.9955 %RealSys -- 99.9805 99.9986 0.0045 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.49 -0.39 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.61 0.10 0.39 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.01 0.03 -0.04 0.03 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 15 1 0.02 -0.02 0.02 0.14 -0.09 0.12 0.00 0.00 0.00 16 1 0.01 0.02 -0.01 0.05 0.10 -0.07 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.45 -0.06 0.02 0.00 0.00 0.00 19 1 -0.03 -0.01 0.05 -0.18 -0.07 0.37 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 21 1 -0.02 -0.01 0.06 -0.16 -0.07 0.54 0.00 0.00 0.00 22 1 0.06 -0.01 -0.01 0.42 -0.06 -0.05 0.00 0.00 0.00 23 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.30 -0.40 0.00 -0.02 0.03 0.00 0.00 0.00 25 1 0.52 0.02 0.27 -0.04 0.00 -0.02 0.00 0.00 0.00 26 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.08 -0.28 -0.08 0.01 0.05 0.02 0.00 0.00 0.00 28 1 0.32 0.00 0.18 -0.05 0.00 -0.03 0.00 0.00 0.00 29 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.15 -0.27 -0.04 -0.04 0.06 0.01 0.00 0.00 0.00 31 1 0.09 0.12 0.18 -0.01 -0.02 -0.03 0.00 0.00 0.00 32 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 0.01 -0.02 0.00 -0.05 0.17 0.00 0.00 0.00 34 1 0.04 -0.06 0.00 -0.06 0.09 -0.01 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3351.3012 3367.9267 3371.4556 Red. masses -- 1.0879 1.0947 1.0949 Frc consts -- 7.1991 7.3162 7.3324 %ModelSys -- 99.9994 99.9972 99.9988 %RealSys -- 0.0006 0.0028 0.0012 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.05 -0.04 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 -0.05 -0.01 -0.03 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.05 -0.03 6 6 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 -0.05 -0.01 -0.03 7 1 0.02 -0.04 0.03 0.25 -0.51 0.41 -0.08 0.15 -0.12 8 1 -0.06 -0.01 -0.03 0.54 0.09 0.34 -0.16 -0.03 -0.10 9 1 -0.29 0.53 -0.37 0.08 -0.15 0.10 0.27 -0.51 0.35 10 1 0.61 0.08 0.33 0.18 0.03 0.10 0.59 0.08 0.32 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 188.15650 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1841.560752586.784293571.86947 X 0.44191 -0.58537 0.67975 Y 0.89569 0.24608 -0.37039 Z 0.04954 0.77252 0.63305 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04703 0.03348 0.02425 Rotational constants (GHZ): 0.98001 0.69768 0.50527 Zero-point vibrational energy 829694.2 (Joules/Mol) 198.30168 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.38 156.84 212.18 228.97 279.33 (Kelvin) 349.24 407.11 471.18 492.48 525.85 550.65 566.66 629.21 670.09 692.85 768.98 792.09 903.94 991.36 1088.60 1124.48 1145.18 1167.33 1195.29 1225.24 1279.01 1314.03 1322.48 1349.20 1417.17 1421.12 1433.12 1460.49 1493.33 1525.91 1569.44 1579.92 1600.08 1614.60 1641.98 1671.68 1687.22 1703.90 1716.84 1742.38 1761.68 1783.83 1814.08 1819.64 1841.40 1846.93 1855.66 1861.45 1909.77 1915.68 1935.87 1948.05 1989.29 2012.11 2016.12 2017.45 2021.01 2022.75 2026.35 2030.98 2036.07 2047.17 2060.04 2067.32 2079.94 2139.51 2151.38 2199.35 2429.23 2452.36 2560.11 4320.51 4321.95 4330.12 4333.10 4344.57 4352.17 4356.51 4360.27 4426.14 4431.94 4436.81 4443.78 4448.38 4452.53 4457.50 4460.48 4817.31 4821.77 4845.69 4850.77 Zero-point correction= 0.316014 (Hartree/Particle) Thermal correction to Energy= 0.327595 Thermal correction to Enthalpy= 0.328540 Thermal correction to Gibbs Free Energy= 0.279325 Sum of electronic and zero-point Energies= -230.506499 Sum of electronic and thermal Energies= -230.494917 Sum of electronic and thermal Enthalpies= -230.493973 Sum of electronic and thermal Free Energies= -230.543188 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.569 48.751 103.582 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.602 Rotational 0.889 2.981 31.210 Vibrational 203.792 42.790 30.770 Vibration 1 0.602 1.954 3.588 Vibration 2 0.606 1.942 3.287 Vibration 3 0.617 1.905 2.705 Vibration 4 0.621 1.892 2.560 Vibration 5 0.635 1.848 2.188 Vibration 6 0.659 1.775 1.783 Vibration 7 0.682 1.705 1.516 Vibration 8 0.711 1.621 1.272 Vibration 9 0.721 1.591 1.201 Vibration 10 0.739 1.543 1.099 Vibration 11 0.752 1.507 1.028 Vibration 12 0.761 1.483 0.986 Vibration 13 0.798 1.389 0.835 Vibration 14 0.823 1.326 0.750 Vibration 15 0.838 1.291 0.706 Vibration 16 0.889 1.174 0.577 Vibration 17 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331031-128 -128.480131 -295.836435 Total V=0 0.751339D+17 16.875836 38.858048 Vib (Bot) 0.220987-142 -142.655633 -328.476734 Vib (Bot) 1 0.219996D+01 0.342414 0.788438 Vib (Bot) 2 0.187926D+01 0.273987 0.630879 Vib (Bot) 3 0.137598D+01 0.138613 0.319169 Vib (Bot) 4 0.127066D+01 0.104030 0.239538 Vib (Bot) 5 0.102932D+01 0.012552 0.028903 Vib (Bot) 6 0.806785D+00 -0.093242 -0.214698 Vib (Bot) 7 0.678405D+00 -0.168511 -0.388010 Vib (Bot) 8 0.571420D+00 -0.243044 -0.559630 Vib (Bot) 9 0.541690D+00 -0.266249 -0.613061 Vib (Bot) 10 0.499661D+00 -0.301324 -0.693825 Vib (Bot) 11 0.471524D+00 -0.326496 -0.751785 Vib (Bot) 12 0.454577D+00 -0.342392 -0.788387 Vib (Bot) 13 0.396131D+00 -0.402161 -0.926009 Vib (Bot) 14 0.363467D+00 -0.439534 -1.012066 Vib (Bot) 15 0.346841D+00 -0.459870 -1.058890 Vib (Bot) 16 0.297985D+00 -0.525805 -1.210711 Vib (Bot) 17 0.284912D+00 -0.545289 -1.255574 Vib (V=0) 0.501574D+03 2.700335 6.217750 Vib (V=0) 1 0.275606D+01 0.440289 1.013802 Vib (V=0) 2 0.244464D+01 0.388215 0.893898 Vib (V=0) 3 0.196401D+01 0.293144 0.674989 Vib (V=0) 4 0.186550D+01 0.270794 0.623527 Vib (V=0) 5 0.164434D+01 0.215991 0.497338 Vib (V=0) 6 0.144916D+01 0.161116 0.370983 Vib (V=0) 7 0.134275D+01 0.127996 0.294723 Vib (V=0) 8 0.125929D+01 0.100126 0.230548 Vib (V=0) 9 0.123718D+01 0.092431 0.212831 Vib (V=0) 10 0.120687D+01 0.081659 0.188028 Vib (V=0) 11 0.118727D+01 0.074548 0.171653 Vib (V=0) 12 0.117575D+01 0.070316 0.161908 Vib (V=0) 13 0.113790D+01 0.056105 0.129187 Vib (V=0) 14 0.111815D+01 0.048500 0.111675 Vib (V=0) 15 0.110852D+01 0.044744 0.103027 Vib (V=0) 16 0.108206D+01 0.034252 0.078868 Vib (V=0) 17 0.107548D+01 0.031602 0.072765 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.101446D+09 8.006234 18.435035 Rotational 0.147662D+07 6.169267 14.205263 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074887 0.000023519 -0.000038959 2 6 0.000031926 0.000023668 0.000013355 3 6 -0.000003668 -0.000029450 0.000011203 4 6 -0.000035538 0.000012825 -0.000027754 5 6 0.000027421 0.000029185 0.000032113 6 6 0.000021632 -0.000064369 0.000016075 7 1 -0.000003620 -0.000001100 -0.000000782 8 1 0.000000046 0.000003027 -0.000001345 9 1 -0.000001164 -0.000001389 -0.000002318 10 1 0.000002085 0.000003716 -0.000001548 11 6 0.000023086 0.000011393 -0.000002195 12 1 0.000005879 -0.000000800 0.000000664 13 1 0.000001115 0.000000087 0.000001568 14 6 -0.000006147 0.000006733 0.000006634 15 1 0.000000961 0.000001795 0.000002269 16 1 -0.000002790 0.000000433 -0.000002842 17 6 -0.000001296 -0.000016916 0.000001104 18 1 0.000000696 -0.000002299 0.000001754 19 1 0.000004535 0.000002394 0.000001106 20 6 0.000003078 -0.000016863 -0.000011061 21 1 -0.000009491 0.000007152 -0.000009857 22 1 -0.000005734 0.000001762 -0.000005372 23 6 0.000010772 -0.000011367 0.000002689 24 1 0.000001083 0.000001201 -0.000000464 25 1 -0.000001005 -0.000002254 -0.000002812 26 6 -0.000005272 0.000002923 0.000006092 27 1 -0.000002213 -0.000001611 -0.000000862 28 1 -0.000002286 -0.000001139 0.000000803 29 6 0.000004265 0.000011130 0.000001205 30 1 -0.000000049 0.000000236 -0.000000771 31 1 0.000002513 -0.000002023 0.000000665 32 6 0.000008961 0.000006187 0.000016397 33 1 0.000004041 0.000000819 -0.000000885 34 1 0.000001066 0.000001395 -0.000005869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074887 RMS 0.000015036 Leave Link 716 at Thu May 6 19:27:50 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044051 RMS 0.000005582 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00093 0.00157 0.00296 0.00398 0.00489 Eigenvalues --- 0.00646 0.01098 0.01215 0.01389 0.01512 Eigenvalues --- 0.01570 0.01738 0.01886 0.01967 0.02114 Eigenvalues --- 0.02220 0.02452 0.02579 0.02872 0.03129 Eigenvalues --- 0.03396 0.03460 0.03675 0.03728 0.03763 Eigenvalues --- 0.03768 0.03851 0.03879 0.04095 0.04409 Eigenvalues --- 0.04735 0.04915 0.05586 0.05750 0.05925 Eigenvalues --- 0.06693 0.06948 0.07397 0.07601 0.07826 Eigenvalues --- 0.07888 0.08143 0.08233 0.08284 0.08541 Eigenvalues --- 0.08998 0.09769 0.10830 0.10989 0.11344 Eigenvalues --- 0.11783 0.12303 0.12727 0.13408 0.14074 Eigenvalues --- 0.14116 0.15402 0.16787 0.18376 0.19480 Eigenvalues --- 0.21450 0.23707 0.24455 0.28631 0.30482 Eigenvalues --- 0.31388 0.31981 0.32000 0.32049 0.32076 Eigenvalues --- 0.32147 0.32280 0.32334 0.33011 0.33080 Eigenvalues --- 0.33588 0.34095 0.34534 0.35731 0.36603 Eigenvalues --- 0.38000 0.38657 0.38958 0.39766 0.39857 Eigenvalues --- 0.40068 0.40364 0.41377 0.41882 0.43263 Eigenvalues --- 0.44011 0.45686 0.47101 0.51193 0.53589 Eigenvalues --- 0.54662 Angle between quadratic step and forces= 67.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016721 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 2.65257 0.00002 0.00000 0.00015 0.00015 2.65273 R2 2.65436 -0.00004 0.00000 -0.00019 -0.00019 2.65416 R3 2.78218 -0.00002 0.00000 -0.00004 -0.00004 2.78213 R4 5.33106 -0.00001 0.00000 -0.00046 -0.00046 5.33061 R5 2.63336 -0.00002 0.00000 -0.00014 -0.00014 2.63322 R6 2.03337 0.00000 0.00000 0.00000 0.00000 2.03337 R7 2.65383 0.00001 0.00000 0.00011 0.00011 2.65395 R8 2.03368 0.00000 0.00000 0.00000 0.00000 2.03369 R9 2.65458 -0.00003 0.00000 -0.00016 -0.00016 2.65442 R10 2.78500 0.00000 0.00000 -0.00001 -0.00001 2.78499 R11 2.63336 0.00002 0.00000 0.00014 0.00014 2.63350 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 8.68294 0.00000 0.00000 0.00020 0.00020 8.68314 R14 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R15 4.56031 0.00000 0.00000 0.00028 0.00028 4.56059 R16 2.12114 0.00000 0.00000 0.00001 0.00001 2.12115 R17 2.12094 0.00000 0.00000 -0.00001 -0.00001 2.12094 R18 2.89641 0.00001 0.00000 0.00002 0.00002 2.89643 R19 2.12095 0.00000 0.00000 0.00000 0.00000 2.12095 R20 2.12005 0.00000 0.00000 -0.00001 -0.00001 2.12004 R21 2.87930 -0.00001 0.00000 -0.00002 -0.00002 2.87928 R22 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 R23 2.12129 0.00000 0.00000 -0.00001 -0.00001 2.12128 R24 2.87170 0.00001 0.00000 0.00001 0.00001 2.87171 R25 2.12098 0.00000 0.00000 0.00002 0.00002 2.12099 R26 2.12311 0.00001 0.00000 0.00003 0.00003 2.12314 R27 2.86751 0.00002 0.00000 0.00005 0.00005 2.86757 R28 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 R29 2.11897 0.00000 0.00000 -0.00001 -0.00001 2.11896 R30 2.89876 0.00001 0.00000 0.00002 0.00002 2.89877 R31 2.11876 0.00000 0.00000 -0.00001 -0.00001 2.11875 R32 2.12134 0.00000 0.00000 0.00001 0.00001 2.12135 R33 2.87367 -0.00001 0.00000 -0.00001 -0.00001 2.87366 R34 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 R35 2.12343 0.00000 0.00000 0.00000 0.00000 2.12342 R36 2.87028 0.00000 0.00000 0.00000 0.00000 2.87028 R37 2.12238 0.00000 0.00000 -0.00001 -0.00001 2.12237 R38 2.12245 0.00000 0.00000 0.00001 0.00001 2.12245 A1 2.08049 0.00000 0.00000 -0.00002 -0.00002 2.08047 A2 2.08794 -0.00001 0.00000 -0.00015 -0.00015 2.08779 A3 1.77557 -0.00001 0.00000 -0.00026 -0.00026 1.77531 A4 2.08698 0.00001 0.00000 0.00018 0.00018 2.08717 A5 1.68979 0.00001 0.00000 0.00011 0.00011 1.68991 A6 2.09326 0.00000 0.00000 0.00002 0.00002 2.09328 A7 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09408 A8 2.08761 0.00000 0.00000 0.00005 0.00005 2.08766 A9 2.09230 0.00000 0.00000 -0.00001 -0.00001 2.09228 A10 2.08770 0.00000 0.00000 0.00006 0.00006 2.08775 A11 2.09391 0.00000 0.00000 -0.00003 -0.00003 2.09388 A12 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A13 2.08826 -0.00001 0.00000 -0.00009 -0.00009 2.08817 A14 2.08151 0.00001 0.00000 0.00011 0.00011 2.08163 A15 2.09342 0.00000 0.00000 0.00002 0.00002 2.09344 A16 2.09094 0.00000 0.00000 0.00005 0.00005 2.09098 A17 1.34168 0.00000 0.00000 -0.00017 -0.00017 1.34151 A18 2.08957 0.00000 0.00000 -0.00005 -0.00005 2.08952 A19 1.70682 0.00000 0.00000 0.00011 0.00011 1.70693 A20 1.53859 0.00000 0.00000 0.00017 0.00017 1.53877 A21 2.09160 0.00000 0.00000 -0.00001 -0.00001 2.09159 A22 2.09093 0.00000 0.00000 0.00006 0.00006 2.09099 A23 2.09046 0.00000 0.00000 -0.00008 -0.00008 2.09038 A24 1.32250 -0.00001 0.00000 -0.00019 -0.00019 1.32231 A25 1.66269 0.00000 0.00000 0.00026 0.00026 1.66295 A26 1.93084 0.00000 0.00000 -0.00003 -0.00003 1.93082 A27 1.94102 0.00000 0.00000 0.00003 0.00003 1.94106 A28 1.91436 0.00000 0.00000 -0.00002 -0.00002 1.91434 A29 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A30 1.90777 0.00000 0.00000 0.00001 0.00001 1.90778 A31 1.89659 0.00000 0.00000 0.00000 0.00000 1.89660 A32 1.88935 0.00000 0.00000 0.00000 0.00000 1.88936 A33 1.87705 0.00000 0.00000 0.00002 0.00002 1.87707 A34 2.01396 -0.00001 0.00000 -0.00006 -0.00006 2.01390 A35 1.87017 0.00000 0.00000 -0.00001 -0.00001 1.87015 A36 1.90573 0.00000 0.00000 -0.00001 -0.00001 1.90572 A37 1.90240 0.00000 0.00000 0.00006 0.00006 1.90246 A38 1.92214 0.00000 0.00000 0.00002 0.00002 1.92216 A39 1.90096 0.00000 0.00000 0.00006 0.00006 1.90102 A40 1.96653 0.00000 0.00000 -0.00006 -0.00006 1.96647 A41 1.86491 0.00000 0.00000 -0.00004 -0.00004 1.86487 A42 1.91101 0.00000 0.00000 0.00002 0.00002 1.91103 A43 1.89530 0.00000 0.00000 -0.00001 -0.00001 1.89529 A44 1.91041 0.00000 0.00000 0.00009 0.00009 1.91050 A45 1.88874 0.00000 0.00000 -0.00002 -0.00002 1.88872 A46 1.99690 0.00000 0.00000 0.00002 0.00002 1.99692 A47 1.86847 0.00000 0.00000 -0.00012 -0.00012 1.86835 A48 1.90314 0.00000 0.00000 0.00004 0.00004 1.90318 A49 1.89187 0.00000 0.00000 -0.00002 -0.00002 1.89185 A50 1.91567 0.00000 0.00000 0.00000 0.00000 1.91567 A51 2.42051 -0.00001 0.00000 0.00000 0.00000 2.42051 A52 1.94220 0.00000 0.00000 0.00001 0.00001 1.94222 A53 1.94029 0.00000 0.00000 -0.00001 -0.00001 1.94028 A54 1.89143 0.00000 0.00000 -0.00001 -0.00001 1.89142 A55 1.87757 0.00000 0.00000 -0.00001 -0.00001 1.87756 A56 1.89834 0.00000 0.00000 0.00000 0.00000 1.89834 A57 1.91361 0.00000 0.00000 0.00002 0.00002 1.91363 A58 1.88722 0.00000 0.00000 0.00002 0.00002 1.88724 A59 1.88739 0.00000 0.00000 0.00000 0.00000 1.88739 A60 1.99220 -0.00001 0.00000 -0.00003 -0.00003 1.99217 A61 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A62 1.90862 0.00000 0.00000 0.00002 0.00002 1.90865 A63 1.91299 0.00000 0.00000 -0.00001 -0.00001 1.91299 A64 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A65 1.89217 0.00000 0.00000 0.00003 0.00003 1.89221 A66 2.00086 0.00000 0.00000 -0.00002 -0.00002 2.00083 A67 1.85946 0.00000 0.00000 -0.00002 -0.00002 1.85945 A68 1.89205 0.00000 0.00000 -0.00001 -0.00001 1.89203 A69 1.88353 0.00000 0.00000 0.00002 0.00002 1.88355 A70 2.01631 0.00000 0.00000 0.00005 0.00005 2.01635 A71 1.89953 0.00000 0.00000 0.00003 0.00003 1.89955 A72 1.89072 0.00000 0.00000 -0.00006 -0.00006 1.89067 A73 1.88812 0.00000 0.00000 -0.00002 -0.00002 1.88810 A74 1.89415 0.00000 0.00000 -0.00005 -0.00005 1.89410 A75 1.86989 0.00000 0.00000 0.00006 0.00006 1.86995 A76 1.01421 0.00000 0.00000 -0.00001 -0.00001 1.01420 D1 0.19717 0.00000 0.00000 0.00003 0.00003 0.19720 D2 -3.08196 0.00000 0.00000 0.00013 0.00013 -3.08183 D3 -2.69244 0.00000 0.00000 -0.00003 -0.00003 -2.69247 D4 0.31162 0.00000 0.00000 0.00007 0.00007 0.31169 D5 -0.86109 0.00000 0.00000 -0.00012 -0.00012 -0.86121 D6 2.14297 0.00000 0.00000 -0.00002 -0.00002 2.14295 D7 -0.20664 0.00000 0.00000 -0.00020 -0.00020 -0.20684 D8 3.08827 0.00000 0.00000 0.00003 0.00003 3.08830 D9 2.68310 0.00000 0.00000 -0.00018 -0.00018 2.68292 D10 -0.30517 0.00000 0.00000 0.00005 0.00005 -0.30512 D11 -0.39206 0.00000 0.00000 -0.00013 -0.00013 -0.39219 D12 -2.47096 0.00000 0.00000 -0.00014 -0.00014 -2.47111 D13 1.71380 0.00000 0.00000 -0.00015 -0.00015 1.71364 D14 3.00247 0.00000 0.00000 -0.00017 -0.00017 3.00230 D15 0.92356 0.00000 0.00000 -0.00018 -0.00018 0.92339 D16 -1.17486 0.00000 0.00000 -0.00019 -0.00019 -1.17505 D17 -2.27133 0.00000 0.00000 0.00016 0.00016 -2.27117 D18 1.93295 0.00000 0.00000 0.00015 0.00015 1.93310 D19 -0.16547 0.00000 0.00000 0.00014 0.00014 -0.16534 D20 -1.30929 0.00000 0.00000 0.00003 0.00003 -1.30926 D21 0.82410 -0.00001 0.00000 -0.00017 -0.00017 0.82393 D22 0.00965 0.00000 0.00000 0.00007 0.00007 0.00972 D23 3.00527 0.00000 0.00000 0.00014 0.00014 3.00542 D24 -2.99493 0.00000 0.00000 -0.00001 -0.00001 -2.99494 D25 0.00070 0.00000 0.00000 0.00006 0.00006 0.00076 D26 -0.20677 0.00000 0.00000 -0.00002 -0.00002 -0.20679 D27 2.65638 0.00000 0.00000 0.00006 0.00006 2.65644 D28 3.08131 0.00000 0.00000 -0.00010 -0.00010 3.08122 D29 -0.33873 0.00000 0.00000 -0.00002 -0.00002 -0.33874 D30 0.19723 0.00000 0.00000 -0.00014 -0.00014 0.19708 D31 -3.09055 0.00000 0.00000 -0.00002 -0.00002 -3.09057 D32 1.79437 0.00000 0.00000 -0.00011 -0.00011 1.79426 D33 -2.66701 0.00000 0.00000 -0.00019 -0.00019 -2.66720 D34 0.32841 0.00000 0.00000 -0.00007 -0.00007 0.32834 D35 -1.06986 0.00000 0.00000 -0.00016 -0.00016 -1.07002 D36 2.53190 0.00000 0.00000 0.00011 0.00011 2.53201 D37 0.43938 0.00000 0.00000 0.00012 0.00012 0.43950 D38 -1.66479 0.00000 0.00000 0.00011 0.00011 -1.66468 D39 -0.88845 0.00000 0.00000 0.00016 0.00016 -0.88828 D40 -2.98097 0.00000 0.00000 0.00018 0.00018 -2.98079 D41 1.19805 0.00000 0.00000 0.00017 0.00017 1.19822 D42 0.00939 0.00000 0.00000 0.00026 0.00026 0.00965 D43 2.99771 0.00000 0.00000 0.00004 0.00004 2.99774 D44 1.46289 0.00000 0.00000 -0.00018 -0.00018 1.46272 D45 -2.98614 0.00000 0.00000 0.00012 0.00012 -2.98601 D46 0.00218 0.00000 0.00000 -0.00010 -0.00010 0.00209 D47 -1.53263 0.00000 0.00000 -0.00031 -0.00031 -1.53294 D48 -1.37461 0.00000 0.00000 0.00038 0.00038 -1.37423 D49 1.61371 0.00000 0.00000 0.00016 0.00016 1.61387 D50 0.07889 0.00001 0.00000 -0.00005 -0.00005 0.07885 D51 -1.02325 0.00000 0.00000 0.00010 0.00010 -1.02315 D52 1.05438 0.00000 0.00000 0.00010 0.00010 1.05448 D53 -3.13869 0.00000 0.00000 0.00008 0.00008 -3.13862 D54 -2.40895 0.00000 0.00000 -0.00020 -0.00020 -2.40915 D55 1.79009 0.00001 0.00000 -0.00007 -0.00007 1.79002 D56 1.37928 0.00000 0.00000 -0.00023 -0.00023 1.37905 D57 -2.88864 0.00000 0.00000 -0.00023 -0.00023 -2.88888 D58 -0.76155 -0.00001 0.00000 -0.00018 -0.00018 -0.76173 D59 -2.78413 0.00000 0.00000 -0.00027 -0.00027 -2.78440 D60 -0.76887 0.00000 0.00000 -0.00027 -0.00027 -0.76914 D61 1.35823 0.00000 0.00000 -0.00022 -0.00022 1.35800 D62 -0.74597 0.00000 0.00000 -0.00026 -0.00026 -0.74623 D63 1.26929 0.00000 0.00000 -0.00026 -0.00026 1.26903 D64 -2.88680 0.00000 0.00000 -0.00021 -0.00021 -2.88701 D65 -0.30531 0.00000 0.00000 -0.00009 -0.00009 -0.30540 D66 -2.34511 0.00000 0.00000 -0.00008 -0.00008 -2.34520 D67 1.83390 0.00000 0.00000 -0.00008 -0.00008 1.83382 D68 -2.43740 0.00000 0.00000 -0.00004 -0.00004 -2.43744 D69 1.80598 0.00000 0.00000 -0.00004 -0.00004 1.80595 D70 -0.29819 0.00000 0.00000 -0.00003 -0.00003 -0.29822 D71 1.80811 0.00000 0.00000 -0.00005 -0.00005 1.80806 D72 -0.23169 0.00000 0.00000 -0.00005 -0.00005 -0.23174 D73 -2.33587 0.00000 0.00000 -0.00005 -0.00005 -2.33591 D74 -0.87902 0.00000 0.00000 0.00002 0.00002 -0.87900 D75 1.15156 0.00000 0.00000 -0.00009 -0.00009 1.15147 D76 -3.02069 0.00000 0.00000 -0.00011 -0.00011 -3.02081 D77 1.26643 0.00000 0.00000 0.00002 0.00002 1.26645 D78 -2.98618 0.00000 0.00000 -0.00008 -0.00008 -2.98626 D79 -0.87524 0.00000 0.00000 -0.00011 -0.00011 -0.87535 D80 -2.98644 0.00000 0.00000 -0.00002 -0.00002 -2.98645 D81 -0.95586 0.00000 0.00000 -0.00012 -0.00012 -0.95598 D82 1.15507 0.00000 0.00000 -0.00015 -0.00015 1.15493 D83 -0.14983 0.00000 0.00000 0.00004 0.00004 -0.14979 D84 0.01018 0.00000 0.00000 0.00010 0.00010 0.01028 D85 -2.19321 0.00000 0.00000 0.00008 0.00008 -2.19313 D86 -2.03320 0.00000 0.00000 0.00014 0.00014 -2.03306 D87 2.04669 0.00000 0.00000 0.00015 0.00015 2.04684 D88 2.20670 0.00000 0.00000 0.00021 0.00021 2.20691 D89 1.46616 0.00000 0.00000 0.00033 0.00033 1.46649 D90 -0.66115 0.00000 0.00000 0.00030 0.00030 -0.66085 D91 -2.68864 0.00000 0.00000 0.00025 0.00025 -2.68839 D92 -0.67945 0.00000 0.00000 0.00017 0.00017 -0.67928 D93 -2.80676 0.00000 0.00000 0.00014 0.00014 -2.80662 D94 1.44894 0.00000 0.00000 0.00009 0.00009 1.44903 D95 -2.70783 0.00000 0.00000 0.00030 0.00030 -2.70752 D96 1.44805 0.00000 0.00000 0.00027 0.00027 1.44832 D97 -0.57944 0.00000 0.00000 0.00022 0.00022 -0.57921 D98 -3.12585 0.00000 0.00000 0.00017 0.00017 -3.12568 D99 -1.10473 0.00000 0.00000 0.00018 0.00018 -1.10455 D100 1.02917 0.00000 0.00000 0.00015 0.00015 1.02932 D101 -1.01202 0.00000 0.00000 0.00018 0.00018 -1.01185 D102 1.00909 0.00000 0.00000 0.00019 0.00019 1.00928 D103 -3.14019 0.00000 0.00000 0.00016 0.00016 -3.14003 D104 1.03667 0.00000 0.00000 0.00018 0.00018 1.03685 D105 3.05779 0.00000 0.00000 0.00019 0.00019 3.05798 D106 -1.09149 0.00000 0.00000 0.00016 0.00016 -1.09133 D107 -0.21154 0.00000 0.00000 0.00014 0.00014 -0.21140 D108 1.82105 0.00000 0.00000 0.00014 0.00014 1.82119 D109 -2.35680 0.00000 0.00000 0.00018 0.00018 -2.35662 D110 -2.32790 0.00000 0.00000 0.00012 0.00012 -2.32778 D111 -0.29531 0.00000 0.00000 0.00012 0.00012 -0.29519 D112 1.81003 0.00000 0.00000 0.00016 0.00016 1.81019 D113 1.90827 0.00000 0.00000 0.00012 0.00012 1.90839 D114 -2.34232 0.00000 0.00000 0.00012 0.00012 -2.34221 D115 -0.23698 0.00000 0.00000 0.00016 0.00016 -0.23683 D116 1.29263 0.00000 0.00000 -0.00025 -0.00025 1.29238 D117 -2.85715 0.00000 0.00000 -0.00020 -0.00020 -2.85735 D118 -0.83392 0.00000 0.00000 -0.00017 -0.00017 -0.83409 D119 -0.87298 0.00000 0.00000 -0.00023 -0.00023 -0.87321 D120 1.26042 0.00000 0.00000 -0.00017 -0.00017 1.26025 D121 -2.99954 0.00000 0.00000 -0.00014 -0.00014 -2.99968 D122 -2.88044 0.00000 0.00000 -0.00021 -0.00021 -2.88065 D123 -0.74704 0.00000 0.00000 -0.00016 -0.00016 -0.74720 D124 1.27619 0.00000 0.00000 -0.00013 -0.00013 1.27606 D125 -1.04642 0.00000 0.00000 0.00011 0.00011 -1.04631 D126 1.15517 0.00000 0.00000 0.00010 0.00010 1.15527 D127 -3.09303 0.00000 0.00000 0.00008 0.00008 -3.09295 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000780 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.297483D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4046 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4723 -DE/DX = 0.0 ! ! R4 R(1,21) 2.8211 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R6 R(2,7) 1.076 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4043 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0762 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4047 -DE/DX = 0.0 ! ! R10 R(4,23) 1.4738 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R13 R(5,34) 4.5948 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,21) 2.4132 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1225 -DE/DX = 0.0 ! ! R17 R(11,13) 1.1224 -DE/DX = 0.0 ! ! R18 R(11,14) 1.5327 -DE/DX = 0.0 ! ! R19 R(14,15) 1.1224 -DE/DX = 0.0 ! ! R20 R(14,16) 1.1219 -DE/DX = 0.0 ! ! R21 R(14,17) 1.5237 -DE/DX = 0.0 ! ! R22 R(17,18) 1.1218 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1225 -DE/DX = 0.0 ! ! R24 R(17,20) 1.5196 -DE/DX = 0.0 ! ! R25 R(20,21) 1.1224 -DE/DX = 0.0 ! ! R26 R(20,22) 1.1235 -DE/DX = 0.0 ! ! R27 R(20,32) 1.5174 -DE/DX = 0.0 ! ! R28 R(23,24) 1.1219 -DE/DX = 0.0 ! ! R29 R(23,25) 1.1213 -DE/DX = 0.0 ! ! R30 R(23,26) 1.534 -DE/DX = 0.0 ! ! R31 R(26,27) 1.1212 -DE/DX = 0.0 ! ! R32 R(26,28) 1.1226 -DE/DX = 0.0 ! ! R33 R(26,29) 1.5207 -DE/DX = 0.0 ! ! R34 R(29,30) 1.1219 -DE/DX = 0.0 ! ! R35 R(29,31) 1.1237 -DE/DX = 0.0 ! ! R36 R(29,32) 1.5189 -DE/DX = 0.0 ! ! R37 R(32,33) 1.1231 -DE/DX = 0.0 ! ! R38 R(32,34) 1.1232 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2032 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6302 -DE/DX = 0.0 ! ! A3 A(2,1,21) 101.7328 -DE/DX = 0.0 ! ! A4 A(6,1,11) 119.5752 -DE/DX = 0.0 ! ! A5 A(11,1,21) 96.8179 -DE/DX = 0.0 ! ! A6 A(1,2,3) 119.9351 -DE/DX = 0.0 ! ! A7 A(1,2,7) 119.9852 -DE/DX = 0.0 ! ! A8 A(3,2,7) 119.6115 -DE/DX = 0.0 ! ! A9 A(2,3,4) 119.8799 -DE/DX = 0.0 ! ! A10 A(2,3,8) 119.6161 -DE/DX = 0.0 ! ! A11 A(4,3,8) 119.9723 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.1507 -DE/DX = 0.0 ! ! A13 A(3,4,23) 119.6486 -DE/DX = 0.0 ! ! A14 A(5,4,23) 119.262 -DE/DX = 0.0 ! ! A15 A(4,5,6) 119.944 -DE/DX = 0.0 ! ! A16 A(4,5,9) 119.8019 -DE/DX = 0.0 ! ! A17 A(4,5,34) 76.8725 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.7236 -DE/DX = 0.0 ! ! A19 A(6,5,34) 97.7933 -DE/DX = 0.0 ! ! A20 A(9,5,34) 88.1547 -DE/DX = 0.0 ! ! A21 A(1,6,5) 119.8396 -DE/DX = 0.0 ! ! A22 A(1,6,10) 119.8015 -DE/DX = 0.0 ! ! A23 A(5,6,10) 119.7743 -DE/DX = 0.0 ! ! A24 A(5,6,21) 75.7737 -DE/DX = 0.0 ! ! A25 A(10,6,21) 95.2654 -DE/DX = 0.0 ! ! A26 A(1,11,12) 110.6291 -DE/DX = 0.0 ! ! A27 A(1,11,13) 111.2125 -DE/DX = 0.0 ! ! A28 A(1,11,14) 109.6847 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.2776 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.3074 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.6667 -DE/DX = 0.0 ! ! A32 A(11,14,15) 108.2518 -DE/DX = 0.0 ! ! A33 A(11,14,16) 107.5469 -DE/DX = 0.0 ! ! A34 A(11,14,17) 115.3913 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.1526 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.1903 -DE/DX = 0.0 ! ! A37 A(16,14,17) 108.9997 -DE/DX = 0.0 ! ! A38 A(14,17,18) 110.1306 -DE/DX = 0.0 ! ! A39 A(14,17,19) 108.9171 -DE/DX = 0.0 ! ! A40 A(14,17,20) 112.6737 -DE/DX = 0.0 ! ! A41 A(18,17,19) 106.8512 -DE/DX = 0.0 ! ! A42 A(18,17,20) 109.4926 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.5925 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.4583 -DE/DX = 0.0 ! ! A45 A(17,20,22) 108.2167 -DE/DX = 0.0 ! ! A46 A(17,20,32) 114.4142 -DE/DX = 0.0 ! ! A47 A(21,20,22) 107.0556 -DE/DX = 0.0 ! ! A48 A(21,20,32) 109.0419 -DE/DX = 0.0 ! ! A49 A(22,20,32) 108.3963 -DE/DX = 0.0 ! ! A50 A(1,21,20) 109.7596 -DE/DX = 0.0 ! ! A51 A(6,21,20) 138.685 -DE/DX = 0.0 ! ! A52 A(4,23,24) 111.28 -DE/DX = 0.0 ! ! A53 A(4,23,25) 111.1704 -DE/DX = 0.0 ! ! A54 A(4,23,26) 108.3711 -DE/DX = 0.0 ! ! A55 A(24,23,25) 107.5769 -DE/DX = 0.0 ! ! A56 A(24,23,26) 108.7667 -DE/DX = 0.0 ! ! A57 A(25,23,26) 109.6419 -DE/DX = 0.0 ! ! A58 A(23,26,27) 108.1295 -DE/DX = 0.0 ! ! A59 A(23,26,28) 108.1395 -DE/DX = 0.0 ! ! A60 A(23,26,29) 114.1446 -DE/DX = 0.0 ! ! A61 A(27,26,28) 107.2304 -DE/DX = 0.0 ! ! A62 A(27,26,29) 109.3561 -DE/DX = 0.0 ! ! A63 A(28,26,29) 109.6064 -DE/DX = 0.0 ! ! A64 A(26,29,30) 110.5872 -DE/DX = 0.0 ! ! A65 A(26,29,31) 108.4136 -DE/DX = 0.0 ! ! A66 A(26,29,32) 114.6406 -DE/DX = 0.0 ! ! A67 A(30,29,31) 106.5394 -DE/DX = 0.0 ! ! A68 A(30,29,32) 108.4063 -DE/DX = 0.0 ! ! A69 A(31,29,32) 107.918 -DE/DX = 0.0 ! ! A70 A(20,32,29) 115.5258 -DE/DX = 0.0 ! ! A71 A(20,32,33) 108.8348 -DE/DX = 0.0 ! ! A72 A(20,32,34) 108.3304 -DE/DX = 0.0 ! ! A73 A(29,32,33) 108.1813 -DE/DX = 0.0 ! ! A74 A(29,32,34) 108.5268 -DE/DX = 0.0 ! ! A75 A(33,32,34) 107.1371 -DE/DX = 0.0 ! ! A76 A(5,34,32) 58.1101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 11.2968 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -176.5833 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -154.2652 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 17.8547 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -49.3367 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) 122.7833 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -11.8397 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 176.9448 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) 153.7304 -DE/DX = 0.0 ! ! D10 D(11,1,6,10) -17.4852 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) -22.4633 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -141.5758 -DE/DX = 0.0 ! ! D13 D(2,1,11,14) 98.1934 -DE/DX = 0.0 ! ! D14 D(6,1,11,12) 172.0287 -DE/DX = 0.0 ! ! D15 D(6,1,11,13) 52.9162 -DE/DX = 0.0 ! ! D16 D(6,1,11,14) -67.3146 -DE/DX = 0.0 ! ! D17 D(21,1,11,12) -130.1377 -DE/DX = 0.0 ! ! D18 D(21,1,11,13) 110.7498 -DE/DX = 0.0 ! ! D19 D(21,1,11,14) -9.481 -DE/DX = 0.0 ! ! D20 D(2,1,21,20) -75.0167 -DE/DX = 0.0 ! ! D21 D(11,1,21,20) 47.2172 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.5528 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 172.1896 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -171.5967 -DE/DX = 0.0 ! ! D25 D(7,2,3,8) 0.0401 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -11.8471 -DE/DX = 0.0 ! ! D27 D(2,3,4,23) 152.1992 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 176.5462 -DE/DX = 0.0 ! ! D29 D(8,3,4,23) -19.4076 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 11.3003 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) -177.0753 -DE/DX = 0.0 ! ! D32 D(3,4,5,34) 102.81 -DE/DX = 0.0 ! ! D33 D(23,4,5,6) -152.8082 -DE/DX = 0.0 ! ! D34 D(23,4,5,9) 18.8162 -DE/DX = 0.0 ! ! D35 D(23,4,5,34) -61.2985 -DE/DX = 0.0 ! ! D36 D(3,4,23,24) 145.0673 -DE/DX = 0.0 ! ! D37 D(3,4,23,25) 25.1747 -DE/DX = 0.0 ! ! D38 D(3,4,23,26) -95.3853 -DE/DX = 0.0 ! ! D39 D(5,4,23,24) -50.9042 -DE/DX = 0.0 ! ! D40 D(5,4,23,25) -170.7969 -DE/DX = 0.0 ! ! D41 D(5,4,23,26) 68.6431 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) 0.5381 -DE/DX = 0.0 ! ! D43 D(4,5,6,10) 171.756 -DE/DX = 0.0 ! ! D44 D(4,5,6,21) 83.8177 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) -171.0929 -DE/DX = 0.0 ! ! D46 D(9,5,6,10) 0.125 -DE/DX = 0.0 ! ! D47 D(9,5,6,21) -87.8133 -DE/DX = 0.0 ! ! D48 D(34,5,6,1) -78.7594 -DE/DX = 0.0 ! ! D49 D(34,5,6,10) 92.4585 -DE/DX = 0.0 ! ! D50 D(34,5,6,21) 4.5202 -DE/DX = 0.0 ! ! D51 D(4,5,34,32) -58.6279 -DE/DX = 0.0 ! ! D52 D(6,5,34,32) 60.4113 -DE/DX = 0.0 ! ! D53 D(9,5,34,32) -179.8339 -DE/DX = 0.0 ! ! D54 D(5,6,21,20) -138.0225 -DE/DX = 0.0 ! ! D55 D(10,6,21,20) 102.5644 -DE/DX = 0.0 ! ! D56 D(1,11,14,15) 79.0271 -DE/DX = 0.0 ! ! D57 D(1,11,14,16) -165.507 -DE/DX = 0.0 ! ! D58 D(1,11,14,17) -43.6336 -DE/DX = 0.0 ! ! D59 D(12,11,14,15) -159.5187 -DE/DX = 0.0 ! ! D60 D(12,11,14,16) -44.0528 -DE/DX = 0.0 ! ! D61 D(12,11,14,17) 77.8206 -DE/DX = 0.0 ! ! D62 D(13,11,14,15) -42.741 -DE/DX = 0.0 ! ! D63 D(13,11,14,16) 72.7249 -DE/DX = 0.0 ! ! D64 D(13,11,14,17) -165.4017 -DE/DX = 0.0 ! ! D65 D(11,14,17,18) -17.4931 -DE/DX = 0.0 ! ! D66 D(11,14,17,19) -134.3651 -DE/DX = 0.0 ! ! D67 D(11,14,17,20) 105.0747 -DE/DX = 0.0 ! ! D68 D(15,14,17,18) -139.6528 -DE/DX = 0.0 ! ! D69 D(15,14,17,19) 103.4752 -DE/DX = 0.0 ! ! D70 D(15,14,17,20) -17.085 -DE/DX = 0.0 ! ! D71 D(16,14,17,18) 103.597 -DE/DX = 0.0 ! ! D72 D(16,14,17,19) -13.275 -DE/DX = 0.0 ! ! D73 D(16,14,17,20) -133.8352 -DE/DX = 0.0 ! ! D74 D(14,17,20,21) -50.3641 -DE/DX = 0.0 ! ! D75 D(14,17,20,22) 65.9795 -DE/DX = 0.0 ! ! D76 D(14,17,20,32) -173.073 -DE/DX = 0.0 ! ! D77 D(18,17,20,21) 72.5611 -DE/DX = 0.0 ! ! D78 D(18,17,20,22) -171.0953 -DE/DX = 0.0 ! ! D79 D(18,17,20,32) -50.1478 -DE/DX = 0.0 ! ! D80 D(19,17,20,21) -171.1102 -DE/DX = 0.0 ! ! D81 D(19,17,20,22) -54.7667 -DE/DX = 0.0 ! ! D82 D(19,17,20,32) 66.1808 -DE/DX = 0.0 ! ! D83 D(17,20,21,1) -8.5843 -DE/DX = 0.0 ! ! D84 D(17,20,21,6) 0.5831 -DE/DX = 0.0 ! ! D85 D(22,20,21,1) -125.6615 -DE/DX = 0.0 ! ! D86 D(22,20,21,6) -116.494 -DE/DX = 0.0 ! ! D87 D(32,20,21,1) 117.2669 -DE/DX = 0.0 ! ! D88 D(32,20,21,6) 126.4344 -DE/DX = 0.0 ! ! D89 D(17,20,32,29) 84.0047 -DE/DX = 0.0 ! ! D90 D(17,20,32,33) -37.8809 -DE/DX = 0.0 ! ! D91 D(17,20,32,34) -154.0475 -DE/DX = 0.0 ! ! D92 D(21,20,32,29) -38.9296 -DE/DX = 0.0 ! ! D93 D(21,20,32,33) -160.8153 -DE/DX = 0.0 ! ! D94 D(21,20,32,34) 83.0182 -DE/DX = 0.0 ! ! D95 D(22,20,32,29) -155.1471 -DE/DX = 0.0 ! ! D96 D(22,20,32,33) 82.9672 -DE/DX = 0.0 ! ! D97 D(22,20,32,34) -33.1993 -DE/DX = 0.0 ! ! D98 D(4,23,26,27) -179.0978 -DE/DX = 0.0 ! ! D99 D(4,23,26,28) -63.2962 -DE/DX = 0.0 ! ! D100 D(4,23,26,29) 58.9672 -DE/DX = 0.0 ! ! D101 D(24,23,26,27) -57.9848 -DE/DX = 0.0 ! ! D102 D(24,23,26,28) 57.8169 -DE/DX = 0.0 ! ! D103 D(24,23,26,29) -179.9197 -DE/DX = 0.0 ! ! D104 D(25,23,26,27) 59.397 -DE/DX = 0.0 ! ! D105 D(25,23,26,28) 175.1987 -DE/DX = 0.0 ! ! D106 D(25,23,26,29) -62.5379 -DE/DX = 0.0 ! ! D107 D(23,26,29,30) -12.1206 -DE/DX = 0.0 ! ! D108 D(23,26,29,31) 104.3382 -DE/DX = 0.0 ! ! D109 D(23,26,29,32) -135.0346 -DE/DX = 0.0 ! ! D110 D(27,26,29,30) -133.3789 -DE/DX = 0.0 ! ! D111 D(27,26,29,31) -16.9201 -DE/DX = 0.0 ! ! D112 D(27,26,29,32) 103.7071 -DE/DX = 0.0 ! ! D113 D(28,26,29,30) 109.3359 -DE/DX = 0.0 ! ! D114 D(28,26,29,31) -134.2053 -DE/DX = 0.0 ! ! D115 D(28,26,29,32) -13.5781 -DE/DX = 0.0 ! ! D116 D(26,29,32,20) 74.0624 -DE/DX = 0.0 ! ! D117 D(26,29,32,33) -163.7027 -DE/DX = 0.0 ! ! D118 D(26,29,32,34) -47.7803 -DE/DX = 0.0 ! ! D119 D(30,29,32,20) -50.0183 -DE/DX = 0.0 ! ! D120 D(30,29,32,33) 72.2166 -DE/DX = 0.0 ! ! D121 D(30,29,32,34) -171.861 -DE/DX = 0.0 ! ! D122 D(31,29,32,20) -165.0373 -DE/DX = 0.0 ! ! D123 D(31,29,32,33) -42.8023 -DE/DX = 0.0 ! ! D124 D(31,29,32,34) 73.1201 -DE/DX = 0.0 ! ! D125 D(20,32,34,5) -59.9557 -DE/DX = 0.0 ! ! D126 D(29,32,34,5) 66.1863 -DE/DX = 0.0 ! ! 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 4 minutes 55.0 seconds. File lengths (MBytes): RWF= 345 Int= 0 D2E= 0 Chk= 242 Scr= 1 Normal termination of Gaussian DV at Thu May 6 19:27:55 2010.