Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe /tmp/pbs.3860791.cx1/Gau-17731.inp -scrdir=/tmp/pbs.3860791.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe PID= 17732. 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 5-May-2010 ****************************************** %mem=900MB %chk=/work/mvacher/gdv/OniomCI/s1_oniom_cas_631gd_am1.chk ---------------------------------------------------------------------- #p opt freq oniom(cas(6,6,nroot=2)/6-31g(d):am1) nosymm guess=read geo m=check pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,29=2,38=1,52=2/1,3; 2/9=110,12=2,15=1,40=1/2; 1/14=-1,18=20,19=15,38=1,52=2,53=3172/20; 3/5=2,14=-4,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=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=1,14=-4,16=1,25=1,32=1,71=1,116=201/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=1000000,28=2,38=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=2,14=-4,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=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=2,14=-2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=2033/20; 3/5=1,6=6,7=1,14=-2,16=1,25=1,32=1,71=1,116=201/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=1000000,23=1,28=2,38=5/10; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=1023/20; 3/5=2,14=-2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(-18); 2/9=110,15=1/2; 99//99; Leave Link 1 at Wed May 5 10:15:12 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ---------------------- s1_oniom_cas_631gd_am1 ---------------------- Redundant internal coordinates taken from checkpoint file: /work/mvacher/gdv/OniomCI/s1_oniom_cas_631gd_am1.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,0,0.0471982019,-3.2560848964,-0.2111843733 C,0,1.3027518152,-3.1027882566,0.3975038686 C,0,1.9665622411,-1.8797896248,0.323854583 C,0,1.3718230015,-0.8003688943,-0.3495167247 C,0,0.2406913553,-1.0323770852,-1.1494395734 C,0,-0.4170234907,-2.259281088,-1.0850419439 H,0,1.6947521245,-3.883534275,1.0256568811 H,0,2.8656390059,-1.7273934725,0.8953403631 H,0,-0.1951911314,-0.2221058344,-1.7070355818 H,0,-1.3555030513,-2.3897045611,-1.5946416455 C,0,-0.8913759146,-4.2679027772,0.3014464622 H,0,-0.3413669349,-5.0684062495,0.8641198579 H,0,-1.4450390153,-4.7695827354,-0.5360702962 C,0,-1.9098742699,-3.6020417159,1.2333585445 H,0,-2.6864388467,-3.0955568598,0.600811263 H,0,-2.4283246055,-4.41634957,1.8049390806 C,0,-1.3318904353,-2.5943684044,2.2193396574 H,0,-0.2233391018,-2.7382822869,2.3133087707 H,0,-1.7719288141,-2.784787751,3.2343275763 C,0,-1.6249722698,-1.1560023989,1.8263016489 H,0,-1.3369482989,-0.9953193161,0.753513297 H,0,-2.7340390199,-0.9913518346,1.8979393866 C,0,1.6993350618,0.5792032361,0.0523259867 H,0,1.7173135049,1.2678376168,-0.8331767862 H,0,2.7070934795,0.6301304072,0.5413561742 C,0,0.6249019799,1.064932194,1.0335301572 H,0,0.8685894422,2.1202565774,1.3233722016 H,0,-0.3582961378,1.0873680331,0.4922782303 C,0,0.4976928923,0.2143467189,2.28762392 H,0,1.0649742699,-0.7465722186,2.1717213026 H,0,0.9756289319,0.766994107,3.1413348527 C,0,-0.9300344334,-0.1167245627,2.6862896689 H,0,-0.9226782236,-0.4734280214,3.751240945 H,0,-1.5367352227,0.8280394902,2.657951325 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 Wed May 5 10:15:12 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 estimate D2E/DX2 ! ! R2 R(1,6) 1.4045 estimate D2E/DX2 ! ! R3 R(1,11) 1.4722 estimate D2E/DX2 ! ! R4 R(1,21) 2.8209 estimate D2E/DX2 ! ! R5 R(2,3) 1.3935 estimate D2E/DX2 ! ! R6 R(2,7) 1.076 estimate D2E/DX2 ! ! R7 R(3,4) 1.4044 estimate D2E/DX2 ! ! R8 R(3,8) 1.0762 estimate D2E/DX2 ! ! R9 R(4,5) 1.4047 estimate D2E/DX2 ! ! R10 R(4,23) 1.4738 estimate D2E/DX2 ! ! R11 R(5,6) 1.3936 estimate D2E/DX2 ! ! R12 R(5,9) 1.0758 estimate D2E/DX2 ! ! R13 R(5,34) 4.5953 estimate D2E/DX2 ! ! R14 R(6,10) 1.0758 estimate D2E/DX2 ! ! R15 R(6,21) 2.4133 estimate D2E/DX2 ! ! R16 R(11,12) 1.1225 estimate D2E/DX2 ! ! R17 R(11,13) 1.1223 estimate D2E/DX2 ! ! R18 R(11,14) 1.5327 estimate D2E/DX2 ! ! R19 R(14,15) 1.1224 estimate D2E/DX2 ! ! R20 R(14,16) 1.1219 estimate D2E/DX2 ! ! R21 R(14,17) 1.5237 estimate D2E/DX2 ! ! R22 R(17,18) 1.1218 estimate D2E/DX2 ! ! R23 R(17,19) 1.1225 estimate D2E/DX2 ! ! R24 R(17,20) 1.5196 estimate D2E/DX2 ! ! R25 R(20,21) 1.1223 estimate D2E/DX2 ! ! R26 R(20,22) 1.1235 estimate D2E/DX2 ! ! R27 R(20,32) 1.5174 estimate D2E/DX2 ! ! R28 R(23,24) 1.1219 estimate D2E/DX2 ! ! R29 R(23,25) 1.1213 estimate D2E/DX2 ! ! R30 R(23,26) 1.534 estimate D2E/DX2 ! ! R31 R(26,27) 1.1212 estimate D2E/DX2 ! ! R32 R(26,28) 1.1226 estimate D2E/DX2 ! ! R33 R(26,29) 1.5207 estimate D2E/DX2 ! ! R34 R(29,30) 1.1219 estimate D2E/DX2 ! ! R35 R(29,31) 1.1237 estimate D2E/DX2 ! ! R36 R(29,32) 1.5189 estimate D2E/DX2 ! ! R37 R(32,33) 1.1231 estimate D2E/DX2 ! ! R38 R(32,34) 1.1232 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.2033 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.6231 estimate D2E/DX2 ! ! A3 A(2,1,21) 101.7164 estimate D2E/DX2 ! ! A4 A(6,1,11) 119.5827 estimate D2E/DX2 ! ! A5 A(11,1,21) 96.829 estimate D2E/DX2 ! ! A6 A(1,2,3) 119.9349 estimate D2E/DX2 ! ! A7 A(1,2,7) 119.9839 estimate D2E/DX2 ! ! A8 A(3,2,7) 119.6124 estimate D2E/DX2 ! ! A9 A(2,3,4) 119.8796 estimate D2E/DX2 ! ! A10 A(2,3,8) 119.6165 estimate D2E/DX2 ! ! A11 A(4,3,8) 119.9718 estimate D2E/DX2 ! ! A12 A(3,4,5) 119.1509 estimate D2E/DX2 ! ! A13 A(3,4,23) 119.646 estimate D2E/DX2 ! ! A14 A(5,4,23) 119.264 estimate D2E/DX2 ! ! A15 A(4,5,6) 119.9437 estimate D2E/DX2 ! ! A16 A(4,5,9) 119.8018 estimate D2E/DX2 ! ! A17 A(4,5,34) 76.8661 estimate D2E/DX2 ! ! A18 A(6,5,9) 119.723 estimate D2E/DX2 ! ! A19 A(6,5,34) 97.793 estimate D2E/DX2 ! ! A20 A(9,5,34) 88.1546 estimate D2E/DX2 ! ! A21 A(1,6,5) 119.8402 estimate D2E/DX2 ! ! A22 A(1,6,10) 119.8004 estimate D2E/DX2 ! ! A23 A(5,6,10) 119.7717 estimate D2E/DX2 ! ! A24 A(5,6,21) 75.7594 estimate D2E/DX2 ! ! A25 A(10,6,21) 95.2694 estimate D2E/DX2 ! ! A26 A(1,11,12) 110.628 estimate D2E/DX2 ! ! A27 A(1,11,13) 111.2146 estimate D2E/DX2 ! ! A28 A(1,11,14) 109.6805 estimate D2E/DX2 ! ! A29 A(12,11,13) 107.2782 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.3081 estimate D2E/DX2 ! ! A31 A(13,11,14) 108.6688 estimate D2E/DX2 ! ! A32 A(11,14,15) 108.2494 estimate D2E/DX2 ! ! A33 A(11,14,16) 107.5499 estimate D2E/DX2 ! ! A34 A(11,14,17) 115.3844 estimate D2E/DX2 ! ! A35 A(15,14,16) 107.1541 estimate D2E/DX2 ! ! A36 A(15,14,17) 109.191 estimate D2E/DX2 ! ! A37 A(16,14,17) 109.0044 estimate D2E/DX2 ! ! A38 A(14,17,18) 110.134 estimate D2E/DX2 ! ! A39 A(14,17,19) 108.9182 estimate D2E/DX2 ! ! A40 A(14,17,20) 112.6714 estimate D2E/DX2 ! ! A41 A(18,17,19) 106.8503 estimate D2E/DX2 ! ! A42 A(18,17,20) 109.4923 estimate D2E/DX2 ! ! A43 A(19,17,20) 108.5915 estimate D2E/DX2 ! ! A44 A(17,20,21) 109.4655 estimate D2E/DX2 ! ! A45 A(17,20,22) 108.2164 estimate D2E/DX2 ! ! A46 A(17,20,32) 114.416 estimate D2E/DX2 ! ! A47 A(21,20,22) 107.0553 estimate D2E/DX2 ! ! A48 A(21,20,32) 109.0342 estimate D2E/DX2 ! ! A49 A(22,20,32) 108.3955 estimate D2E/DX2 ! ! A50 A(1,21,20) 109.7589 estimate D2E/DX2 ! ! A51 A(6,21,20) 138.6803 estimate D2E/DX2 ! ! A52 A(4,23,24) 111.2805 estimate D2E/DX2 ! ! A53 A(4,23,25) 111.1713 estimate D2E/DX2 ! ! A54 A(4,23,26) 108.3708 estimate D2E/DX2 ! ! A55 A(24,23,25) 107.5748 estimate D2E/DX2 ! ! A56 A(24,23,26) 108.7675 estimate D2E/DX2 ! ! A57 A(25,23,26) 109.6423 estimate D2E/DX2 ! ! A58 A(23,26,27) 108.1293 estimate D2E/DX2 ! ! A59 A(23,26,28) 108.1427 estimate D2E/DX2 ! ! A60 A(23,26,29) 114.1415 estimate D2E/DX2 ! ! A61 A(27,26,28) 107.2291 estimate D2E/DX2 ! ! A62 A(27,26,29) 109.3582 estimate D2E/DX2 ! ! A63 A(28,26,29) 109.6059 estimate D2E/DX2 ! ! A64 A(26,29,30) 110.5851 estimate D2E/DX2 ! ! A65 A(26,29,31) 108.414 estimate D2E/DX2 ! ! A66 A(26,29,32) 114.6467 estimate D2E/DX2 ! ! A67 A(30,29,31) 106.5395 estimate D2E/DX2 ! ! A68 A(30,29,32) 108.4049 estimate D2E/DX2 ! ! A69 A(31,29,32) 107.9145 estimate D2E/DX2 ! ! A70 A(20,32,29) 115.5324 estimate D2E/DX2 ! ! A71 A(20,32,33) 108.836 estimate D2E/DX2 ! ! A72 A(20,32,34) 108.3263 estimate D2E/DX2 ! ! A73 A(29,32,33) 108.1769 estimate D2E/DX2 ! ! A74 A(29,32,34) 108.5293 estimate D2E/DX2 ! ! A75 A(33,32,34) 107.1346 estimate D2E/DX2 ! ! A76 A(5,34,32) 58.0902 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 11.2984 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -176.5867 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -154.2672 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 17.8477 estimate D2E/DX2 ! ! D5 D(21,1,2,3) -49.3384 estimate D2E/DX2 ! ! D6 D(21,1,2,7) 122.7766 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -11.8472 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 176.9617 estimate D2E/DX2 ! ! D9 D(11,1,6,5) 153.7243 estimate D2E/DX2 ! ! D10 D(11,1,6,10) -17.4668 estimate D2E/DX2 ! ! D11 D(2,1,11,12) -22.4494 estimate D2E/DX2 ! ! D12 D(2,1,11,13) -141.5633 estimate D2E/DX2 ! ! D13 D(2,1,11,14) 98.2047 estimate D2E/DX2 ! ! D14 D(6,1,11,12) 172.0401 estimate D2E/DX2 ! ! D15 D(6,1,11,13) 52.9262 estimate D2E/DX2 ! ! D16 D(6,1,11,14) -67.3058 estimate D2E/DX2 ! ! D17 D(21,1,11,12) -130.1092 estimate D2E/DX2 ! ! D18 D(21,1,11,13) 110.7769 estimate D2E/DX2 ! ! D19 D(21,1,11,14) -9.4551 estimate D2E/DX2 ! ! D20 D(2,1,21,20) -75.0354 estimate D2E/DX2 ! ! D21 D(11,1,21,20) 47.1901 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 0.5536 estimate D2E/DX2 ! ! D23 D(1,2,3,8) 172.1863 estimate D2E/DX2 ! ! D24 D(7,2,3,4) -171.5907 estimate D2E/DX2 ! ! D25 D(7,2,3,8) 0.042 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -11.8445 estimate D2E/DX2 ! ! D27 D(2,3,4,23) 152.2005 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 176.5528 estimate D2E/DX2 ! ! D29 D(8,3,4,23) -19.4021 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 11.292 estimate D2E/DX2 ! ! D31 D(3,4,5,9) -177.0917 estimate D2E/DX2 ! ! D32 D(3,4,5,34) 102.7977 estimate D2E/DX2 ! ! D33 D(23,4,5,6) -152.8146 estimate D2E/DX2 ! ! D34 D(23,4,5,9) 18.8017 estimate D2E/DX2 ! ! D35 D(23,4,5,34) -61.3089 estimate D2E/DX2 ! ! D36 D(3,4,23,24) 145.0666 estimate D2E/DX2 ! ! D37 D(3,4,23,25) 25.1758 estimate D2E/DX2 ! ! D38 D(3,4,23,26) -95.3851 estimate D2E/DX2 ! ! D39 D(5,4,23,24) -50.9064 estimate D2E/DX2 ! ! D40 D(5,4,23,25) -170.7972 estimate D2E/DX2 ! ! D41 D(5,4,23,26) 68.6419 estimate D2E/DX2 ! ! D42 D(4,5,6,1) 0.5489 estimate D2E/DX2 ! ! D43 D(4,5,6,10) 171.7426 estimate D2E/DX2 ! ! D44 D(4,5,6,21) 83.8071 estimate D2E/DX2 ! ! D45 D(9,5,6,1) -171.074 estimate D2E/DX2 ! ! D46 D(9,5,6,10) 0.1196 estimate D2E/DX2 ! ! D47 D(9,5,6,21) -87.8159 estimate D2E/DX2 ! ! D48 D(34,5,6,1) -78.741 estimate D2E/DX2 ! ! D49 D(34,5,6,10) 92.4527 estimate D2E/DX2 ! ! D50 D(34,5,6,21) 4.5172 estimate D2E/DX2 ! ! D51 D(4,5,34,32) -58.6149 estimate D2E/DX2 ! ! D52 D(6,5,34,32) 60.4238 estimate D2E/DX2 ! ! D53 D(9,5,34,32) -179.822 estimate D2E/DX2 ! ! D54 D(5,6,21,20) -138.0664 estimate D2E/DX2 ! ! D55 D(10,6,21,20) 102.5238 estimate D2E/DX2 ! ! D56 D(1,11,14,15) 78.9923 estimate D2E/DX2 ! ! D57 D(1,11,14,16) -165.5397 estimate D2E/DX2 ! ! D58 D(1,11,14,17) -43.6625 estimate D2E/DX2 ! ! D59 D(12,11,14,15) -159.557 estimate D2E/DX2 ! ! D60 D(12,11,14,16) -44.0891 estimate D2E/DX2 ! ! D61 D(12,11,14,17) 77.7881 estimate D2E/DX2 ! ! D62 D(13,11,14,15) -42.777 estimate D2E/DX2 ! ! D63 D(13,11,14,16) 72.691 estimate D2E/DX2 ! ! D64 D(13,11,14,17) -165.4319 estimate D2E/DX2 ! ! D65 D(11,14,17,18) -17.4896 estimate D2E/DX2 ! ! D66 D(11,14,17,19) -134.363 estimate D2E/DX2 ! ! D67 D(11,14,17,20) 105.0788 estimate D2E/DX2 ! ! D68 D(15,14,17,18) -139.6417 estimate D2E/DX2 ! ! D69 D(15,14,17,19) 103.4849 estimate D2E/DX2 ! ! D70 D(15,14,17,20) -17.0733 estimate D2E/DX2 ! ! D71 D(16,14,17,18) 103.6032 estimate D2E/DX2 ! ! D72 D(16,14,17,19) -13.2702 estimate D2E/DX2 ! ! D73 D(16,14,17,20) -133.8284 estimate D2E/DX2 ! ! D74 D(14,17,20,21) -50.3663 estimate D2E/DX2 ! ! D75 D(14,17,20,22) 65.9807 estimate D2E/DX2 ! ! D76 D(14,17,20,32) -173.0719 estimate D2E/DX2 ! ! D77 D(18,17,20,21) 72.5615 estimate D2E/DX2 ! ! D78 D(18,17,20,22) -171.0915 estimate D2E/DX2 ! ! D79 D(18,17,20,32) -50.1441 estimate D2E/DX2 ! ! D80 D(19,17,20,21) -171.1117 estimate D2E/DX2 ! ! D81 D(19,17,20,22) -54.7647 estimate D2E/DX2 ! ! D82 D(19,17,20,32) 66.1826 estimate D2E/DX2 ! ! D83 D(17,20,21,1) -8.5754 estimate D2E/DX2 ! ! D84 D(17,20,21,6) 0.6118 estimate D2E/DX2 ! ! D85 D(22,20,21,1) -125.6558 estimate D2E/DX2 ! ! D86 D(22,20,21,6) -116.4687 estimate D2E/DX2 ! ! D87 D(32,20,21,1) 117.2778 estimate D2E/DX2 ! ! D88 D(32,20,21,6) 126.4649 estimate D2E/DX2 ! ! D89 D(17,20,32,29) 84.0443 estimate D2E/DX2 ! ! D90 D(17,20,32,33) -37.8412 estimate D2E/DX2 ! ! D91 D(17,20,32,34) -154.0032 estimate D2E/DX2 ! ! D92 D(21,20,32,29) -38.8949 estimate D2E/DX2 ! ! D93 D(21,20,32,33) -160.7803 estimate D2E/DX2 ! ! D94 D(21,20,32,34) 83.0577 estimate D2E/DX2 ! ! D95 D(22,20,32,29) -155.1073 estimate D2E/DX2 ! ! D96 D(22,20,32,33) 83.0072 estimate D2E/DX2 ! ! D97 D(22,20,32,34) -33.1548 estimate D2E/DX2 ! ! D98 D(4,23,26,27) -179.0791 estimate D2E/DX2 ! ! D99 D(4,23,26,28) -63.2775 estimate D2E/DX2 ! ! D100 D(4,23,26,29) 58.9856 estimate D2E/DX2 ! ! D101 D(24,23,26,27) -57.9653 estimate D2E/DX2 ! ! D102 D(24,23,26,28) 57.8363 estimate D2E/DX2 ! ! D103 D(24,23,26,29) -179.9006 estimate D2E/DX2 ! ! D104 D(25,23,26,27) 59.4146 estimate D2E/DX2 ! ! D105 D(25,23,26,28) 175.2162 estimate D2E/DX2 ! ! D106 D(25,23,26,29) -62.5207 estimate D2E/DX2 ! ! D107 D(23,26,29,30) -12.1076 estimate D2E/DX2 ! ! D108 D(23,26,29,31) 104.3505 estimate D2E/DX2 ! ! D109 D(23,26,29,32) -135.0225 estimate D2E/DX2 ! ! D110 D(27,26,29,30) -133.3649 estimate D2E/DX2 ! ! D111 D(27,26,29,31) -16.9068 estimate D2E/DX2 ! ! D112 D(27,26,29,32) 103.7201 estimate D2E/DX2 ! ! D113 D(28,26,29,30) 109.3506 estimate D2E/DX2 ! ! D114 D(28,26,29,31) -134.1913 estimate D2E/DX2 ! ! D115 D(28,26,29,32) -13.5643 estimate D2E/DX2 ! ! D116 D(26,29,32,20) 74.0241 estimate D2E/DX2 ! ! D117 D(26,29,32,33) -163.7383 estimate D2E/DX2 ! ! D118 D(26,29,32,34) -47.8198 estimate D2E/DX2 ! ! D119 D(30,29,32,20) -50.0572 estimate D2E/DX2 ! ! D120 D(30,29,32,33) 72.1805 estimate D2E/DX2 ! ! D121 D(30,29,32,34) -171.901 estimate D2E/DX2 ! ! D122 D(31,29,32,20) -165.0736 estimate D2E/DX2 ! ! D123 D(31,29,32,33) -42.836 estimate D2E/DX2 ! ! D124 D(31,29,32,34) 73.0825 estimate D2E/DX2 ! ! D125 D(20,32,34,5) -59.9514 estimate D2E/DX2 ! ! D126 D(29,32,34,5) 66.1978 estimate D2E/DX2 ! ! D127 D(33,32,34,5) -177.2111 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 Wed May 5 10:15:12 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 0.047198 -3.256085 -0.211184 2 6 0 1.302752 -3.102788 0.397504 3 6 0 1.966562 -1.879790 0.323855 4 6 0 1.371823 -0.800369 -0.349517 5 6 0 0.240691 -1.032377 -1.149440 6 6 0 -0.417023 -2.259281 -1.085042 7 1 0 1.694752 -3.883534 1.025657 8 1 0 2.865639 -1.727393 0.895340 9 1 0 -0.195191 -0.222106 -1.707036 10 1 0 -1.355503 -2.389705 -1.594642 11 6 0 -0.891376 -4.267903 0.301446 12 1 0 -0.341367 -5.068406 0.864120 13 1 0 -1.445039 -4.769583 -0.536070 14 6 0 -1.909874 -3.602042 1.233359 15 1 0 -2.686439 -3.095557 0.600811 16 1 0 -2.428325 -4.416350 1.804939 17 6 0 -1.331890 -2.594368 2.219340 18 1 0 -0.223339 -2.738282 2.313309 19 1 0 -1.771929 -2.784788 3.234328 20 6 0 -1.624972 -1.156002 1.826302 21 1 0 -1.336948 -0.995319 0.753513 22 1 0 -2.734039 -0.991352 1.897939 23 6 0 1.699335 0.579203 0.052326 24 1 0 1.717314 1.267838 -0.833177 25 1 0 2.707093 0.630130 0.541356 26 6 0 0.624902 1.064932 1.033530 27 1 0 0.868589 2.120257 1.323372 28 1 0 -0.358296 1.087368 0.492278 29 6 0 0.497693 0.214347 2.287624 30 1 0 1.064974 -0.746572 2.171721 31 1 0 0.975629 0.766994 3.141335 32 6 0 -0.930034 -0.116725 2.686290 33 1 0 -0.922678 -0.473428 3.751241 34 1 0 -1.536735 0.828039 2.657951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403715 0.000000 3 C 2.421655 1.393483 0.000000 4 C 2.793619 2.421558 1.404383 0.000000 5 C 2.421289 2.794210 2.422258 1.404693 0.000000 6 C 1.404545 2.422204 2.794724 2.422683 1.393567 7 H 2.153579 1.076013 2.140420 3.391356 3.869681 8 H 3.391888 2.140600 1.076178 2.154189 3.399194 9 H 3.391364 3.869270 3.397883 2.152389 1.075847 10 H 2.152241 3.397565 3.869982 3.393322 2.142050 11 C 1.472239 2.486145 3.724432 4.191612 3.722267 12 H 2.142842 2.604709 3.973122 4.756477 4.547829 13 H 2.150116 3.346658 4.552955 4.870747 4.145433 14 C 2.456934 3.356914 4.338215 4.596129 4.111671 15 H 2.856200 3.994375 4.817179 4.758203 3.985998 16 H 3.396937 4.198482 5.286093 5.670813 5.225253 17 C 2.871794 3.243288 3.870824 4.138541 4.032556 18 H 2.591211 2.476313 3.080683 3.659329 3.887938 19 H 3.924652 4.195516 4.823504 5.163820 5.132153 20 C 3.370141 3.795129 3.959840 3.720409 3.514402 21 H 2.820915 3.396496 3.446749 2.931232 2.472155 22 H 4.160853 4.796368 5.036141 4.684617 4.258782 23 C 4.184307 3.719340 2.488330 1.473757 2.483762 24 H 4.862308 4.559474 3.362797 2.151922 2.751622 25 H 4.769070 3.990934 2.625908 2.150100 3.421383 26 C 4.533679 4.270118 3.312866 2.439274 3.051505 27 H 5.651070 5.322211 4.266726 3.403212 4.055632 28 H 4.418695 4.508378 3.773242 2.695456 2.747243 29 C 4.300103 3.901802 3.224806 2.957746 3.665212 30 H 3.607182 2.959078 2.347691 2.540412 3.433837 31 H 5.318509 4.755085 3.990690 3.847030 4.710479 32 C 4.382456 4.374980 4.132768 3.870664 4.113616 33 H 4.938082 4.807663 4.698142 4.710397 5.067793 34 H 5.236493 5.350114 5.005341 4.489576 4.595282 6 7 8 9 10 6 C 0.000000 7 H 3.398948 0.000000 8 H 3.870490 2.457011 0.000000 9 H 2.141534 4.944244 4.290330 0.000000 10 H 1.075847 4.289703 4.945372 2.461187 0.000000 11 C 2.486347 2.712983 4.574064 4.570246 2.708910 12 H 3.419962 2.361312 4.631223 5.488063 3.774841 13 H 2.767634 3.616955 5.466790 4.859303 2.606225 14 C 3.067017 3.621562 5.141409 4.796876 3.126447 15 H 2.948170 4.471715 5.725748 4.448505 2.662636 16 H 4.129197 4.229768 6.006988 5.908683 4.100657 17 C 3.445026 3.499627 4.485964 4.726112 3.819542 18 H 3.437404 2.578512 3.546028 4.742900 4.083550 19 H 4.557289 4.254803 5.300564 5.785370 4.862967 20 C 3.339504 4.370473 4.621555 3.924399 3.646572 21 H 2.413327 4.196076 4.268230 2.820597 2.731023 22 H 3.984267 5.360950 5.736145 4.475861 4.006729 23 C 3.718813 4.567649 2.718699 2.706784 4.567160 24 H 4.130302 5.476532 3.643876 2.577059 4.837318 25 H 4.555653 4.651081 2.389218 3.768929 5.494232 26 C 4.077297 5.062802 3.582887 3.136833 4.771143 27 H 5.160776 6.067675 4.356125 3.975130 5.813875 28 H 3.700196 5.404569 4.298732 2.564821 4.176085 29 C 4.281403 4.451757 3.363923 4.077730 5.028658 30 H 3.884728 3.398620 2.415275 4.111914 4.769076 31 H 5.381457 5.159520 3.852090 5.084863 6.150479 32 C 4.367685 4.882219 4.495430 4.455604 4.865576 33 H 5.180211 5.090047 4.907132 5.512276 5.695429 34 H 4.979488 5.941870 5.386830 4.685686 5.335848 11 12 13 14 15 11 C 0.000000 12 H 1.122460 0.000000 13 H 1.122346 1.807739 0.000000 14 C 1.532700 2.178710 2.170277 0.000000 15 H 2.164778 3.075846 2.374013 1.122362 0.000000 16 H 2.155165 2.380275 2.563581 1.121870 1.805835 17 C 2.583231 2.989753 3.512356 1.523689 2.169245 18 H 2.614116 2.746554 3.706439 2.181003 3.021118 19 H 3.402469 3.588775 4.273426 2.165828 2.805052 20 C 3.542213 4.228515 4.321011 2.532955 2.527926 21 H 3.333572 4.194455 3.989959 2.711733 2.501088 22 H 4.084113 4.839012 4.675570 2.817200 2.472344 23 C 5.501662 6.059618 6.232400 5.648366 5.748018 24 H 6.223910 6.875098 6.821964 6.414264 6.363063 25 H 6.082538 6.470750 6.896228 6.301313 6.555492 26 C 5.592332 6.211297 6.386694 5.314665 5.334969 27 H 6.704505 7.304230 7.502019 6.361813 6.353348 28 H 5.385120 6.167018 6.045030 4.994713 4.788412 29 C 5.095584 5.535148 6.048720 4.633862 4.892800 30 H 4.441284 4.729256 5.460487 4.228942 4.696657 31 H 6.074608 6.400944 7.073657 5.572699 5.897822 32 C 4.787614 5.309047 5.683126 3.901094 4.038269 33 H 5.128362 5.457767 6.091867 4.135518 4.462244 34 H 5.651392 6.278121 6.445429 4.668438 4.576926 16 17 18 19 20 16 H 0.000000 17 C 2.166451 0.000000 18 H 2.817146 1.121797 0.000000 19 H 2.266275 1.122539 1.802379 0.000000 20 C 3.357930 1.519629 2.169184 2.158026 0.000000 21 H 3.741664 2.169247 2.590561 3.089635 1.122342 22 H 3.439872 2.153829 3.086732 2.434749 1.123508 23 C 6.713030 4.894470 4.451340 5.787162 4.148367 24 H 7.513718 5.790694 5.451193 6.718867 4.911079 25 H 7.310001 5.433821 4.803484 6.243028 4.858822 26 C 6.321528 4.315746 4.101437 5.040699 3.259290 27 H 7.336809 5.279447 5.077173 5.889274 4.147850 28 H 6.024865 4.181604 4.239100 4.950837 2.901172 29 C 5.498901 3.352748 3.039501 3.878432 2.568342 30 H 5.079856 3.026810 2.376280 3.651229 2.742765 31 H 6.343493 4.180129 3.796066 4.491422 3.491469 32 C 4.637718 2.553086 2.740638 2.850911 1.517437 33 H 4.647762 2.648125 2.772416 2.516110 2.159749 34 H 5.387595 3.456475 3.816076 3.666067 2.153102 21 22 23 24 25 21 H 0.000000 22 H 1.805987 0.000000 23 C 3.491390 5.052498 0.000000 24 H 4.119221 5.690121 1.121898 0.000000 25 H 4.363642 5.837418 1.121303 1.809883 0.000000 26 C 2.858654 4.032120 1.533982 2.172355 2.183302 27 H 3.859527 4.794910 2.163456 2.469343 2.492413 28 H 2.315943 3.455592 2.164633 2.469323 3.099692 29 C 2.680055 3.471261 2.563907 3.512366 2.846714 30 H 2.800432 3.816723 2.579134 3.675977 2.692574 31 H 3.762373 4.289458 3.178206 4.074025 3.126754 32 C 2.161743 2.154275 3.786247 4.616504 4.288034 33 H 3.070889 2.642726 4.654563 5.569421 4.969552 34 H 2.644132 2.306803 4.162133 4.792727 4.746496 26 27 28 29 30 26 C 0.000000 27 H 1.121205 0.000000 28 H 1.122558 1.806329 0.000000 29 C 1.520667 2.167911 2.172130 0.000000 30 H 2.184191 2.996159 2.865234 1.121876 0.000000 31 H 2.157456 2.268869 2.983202 1.123683 1.799727 32 C 2.558467 3.177527 2.567179 1.518864 2.154425 33 H 3.485328 3.978742 3.657246 2.152362 2.553479 34 H 2.714321 3.039163 2.479135 2.157002 3.079726 31 32 33 34 31 H 0.000000 32 C 2.149320 0.000000 33 H 2.348234 1.123126 0.000000 34 H 2.559172 1.123151 1.807254 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): 0.9800489 0.6976556 0.5052655 Leave Link 202 at Wed May 5 10:15:12 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 Wed May 5 10:15:12 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= 444.523227719 ECS= 5.716526734 EG= 0.599154096 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.838908549 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 526.8469377918 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 Wed May 5 10:15:12 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 Wed May 5 10:15:13 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 10:15:13 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/s1_oniom_cas_631gd_am1.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 Wed May 5 10:15:13 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=-0.111156307723377E-01 DIIS: error= 3.72D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.111156307723377E-01 IErMin= 1 ErrMin= 3.72D-10 ErrMax= 3.72D-10 EMaxC= 1.00D-01 BMatC= 2.11D-17 BMatP= 2.11D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.90D-10 MaxDP=3.29D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=1.90D-10 MaxDP=3.29D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.111156307723E-01 A.U. after 2 cycles Convg = 0.1904D-09 -V/T = 0.9998 KE=-5.244223445434D+01 PE=-9.497228470347D+02 EE= 4.753070280664D+02 Leave Link 502 at Wed May 5 10:15:13 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 -- -1.48943 -1.35813 -1.34942 -1.18868 -1.16742 Alpha occ. eigenvalues -- -1.15986 -0.99445 -0.97438 -0.86330 -0.84058 Alpha occ. eigenvalues -- -0.81842 -0.76166 -0.74128 -0.62452 -0.60478 Alpha occ. eigenvalues -- -0.59966 -0.59666 -0.56585 -0.55490 -0.53874 Alpha occ. eigenvalues -- -0.52394 -0.52265 -0.51797 -0.50197 -0.48335 Alpha occ. eigenvalues -- -0.47626 -0.46549 -0.45353 -0.43846 -0.43442 Alpha occ. eigenvalues -- -0.42951 -0.42563 -0.41784 -0.40777 -0.40586 Alpha occ. eigenvalues -- -0.40060 -0.34884 -0.32933 Alpha virt. eigenvalues -- 0.01410 0.02244 0.09709 0.13306 0.13756 Alpha virt. eigenvalues -- 0.14178 0.14216 0.14487 0.14921 0.15323 Alpha virt. eigenvalues -- 0.15597 0.15785 0.16135 0.16203 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 0.19804 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 -- -1.48943 -1.35813 -1.34942 -1.18868 -1.16742 1 1 C 1S 0.35809 -0.31325 -0.08688 -0.01521 -0.28650 2 1PX 0.01683 0.04541 -0.06162 -0.10754 -0.05366 3 1PY 0.05654 0.02871 -0.05819 -0.10938 0.06690 4 1PZ 0.01040 -0.03127 0.03182 0.04304 -0.05978 5 2 C 1S 0.30722 -0.13748 -0.15771 -0.18463 -0.30975 6 1PX -0.05364 0.07635 -0.00547 -0.02258 0.04948 7 1PY 0.06639 0.03718 -0.05385 -0.06167 0.02559 8 1PZ -0.04130 0.01880 0.03092 0.02181 0.01300 9 3 C 1S 0.30772 0.08233 -0.19944 -0.14429 -0.05695 10 1PX -0.08716 0.00286 0.04586 0.03933 0.00566 11 1PY 0.00558 0.08807 0.00399 0.08285 0.12225 12 1PZ -0.03664 -0.01353 0.03381 0.00467 -0.04998 13 4 C 1S 0.35804 0.26265 -0.20003 0.07581 0.26508 14 1PX -0.03757 0.00740 0.01657 0.03422 -0.06732 15 1PY -0.04403 0.07926 0.05965 0.15739 0.02124 16 1PZ 0.01720 0.03573 0.01288 0.02921 -0.07028 17 5 C 1S 0.30947 0.07886 -0.19305 -0.10519 0.34586 18 1PX 0.03571 0.05772 -0.03026 0.03224 0.03091 19 1PY -0.05528 0.06353 0.03821 0.08184 0.00999 20 1PZ 0.06834 0.03105 -0.02873 0.00226 0.02655 21 6 C 1S 0.30972 -0.14348 -0.14741 -0.14775 0.09103 22 1PX 0.06836 0.00218 -0.05462 -0.04821 0.01498 23 1PY 0.00647 0.07378 -0.02932 -0.04330 0.14445 24 1PZ 0.06563 -0.04641 -0.00946 -0.00319 -0.04679 25 7 H 1S 0.08517 -0.05109 -0.03717 -0.04833 -0.11990 26 8 H 1S 0.08562 0.03827 -0.05336 -0.03350 -0.02581 27 9 H 1S 0.08639 0.03739 -0.05127 -0.01710 0.12788 28 10 H 1S 0.08654 -0.05423 -0.03225 -0.03321 0.03273 29 11 C 1S 0.20782 -0.33508 0.11058 0.32974 -0.18087 30 1PX 0.02514 -0.00841 -0.04117 -0.05515 -0.08365 31 1PY 0.06241 -0.07037 0.01655 0.02113 -0.01844 32 1PZ -0.00196 -0.01225 0.04220 0.04470 0.04729 33 12 H 1S 0.06705 -0.11033 0.03637 0.11429 -0.07282 34 13 H 1S 0.06345 -0.10737 0.03313 0.11708 -0.06110 35 14 C 1S 0.16145 -0.28169 0.25566 0.32398 0.15309 36 1PX 0.04197 -0.06041 0.03023 0.04648 -0.02098 37 1PY 0.01328 0.00120 0.04563 -0.04739 0.07236 38 1PZ -0.01397 0.02563 0.03174 -0.03935 0.07799 39 15 H 1S 0.05865 -0.09588 0.09213 0.10433 0.06356 40 16 H 1S 0.04639 -0.08944 0.08366 0.11993 0.05709 41 17 C 1S 0.15129 -0.16617 0.35965 0.02238 0.30786 42 1PX 0.00048 0.01381 -0.02704 -0.01818 -0.04622 43 1PY 0.00415 0.04747 0.04956 -0.12734 0.02413 44 1PZ -0.03380 0.04884 -0.03909 -0.04620 -0.02275 45 18 H 1S 0.07115 -0.06240 0.11928 0.00096 0.07627 46 19 H 1S 0.04464 -0.04930 0.12324 0.00127 0.11393 47 20 C 1S 0.14124 -0.00657 0.40381 -0.26595 0.21079 48 1PX 0.02300 0.02046 0.04566 -0.03613 -0.02100 49 1PY -0.01327 0.06705 -0.01605 -0.06769 -0.09703 50 1PZ 0.00259 0.01318 0.05335 -0.05064 0.00084 51 21 H 1S 0.07749 0.00012 0.12867 -0.08706 0.07678 52 22 H 1S 0.04366 -0.00758 0.13494 -0.08947 0.08389 53 23 C 1S 0.20931 0.34946 -0.01732 0.37350 0.06847 54 1PX -0.03726 -0.05881 -0.01257 -0.04209 0.00763 55 1PY -0.05634 -0.03491 0.04378 0.00951 -0.07185 56 1PZ 0.00525 0.03399 0.03654 0.02781 -0.07691 57 24 H 1S 0.06389 0.11074 -0.00812 0.13313 0.03488 58 25 H 1S 0.06745 0.11609 -0.00425 0.12853 0.01038 59 26 C 1S 0.16481 0.35002 0.15143 0.26482 -0.21831 60 1PX 0.01673 0.03588 -0.02338 0.07917 0.01688 61 1PY -0.04072 -0.05830 -0.02445 -0.00907 0.01500 62 1PZ -0.00997 -0.00333 0.05599 -0.07469 -0.09003 63 27 H 1S 0.04716 0.11207 0.05158 0.09578 -0.08620 64 28 H 1S 0.06474 0.12161 0.05907 0.07715 -0.06238 65 29 C 1S 0.14452 0.28188 0.28466 -0.06126 -0.31818 66 1PX -0.01059 -0.00861 -0.07458 0.09398 0.01469 67 1PY -0.00246 0.02731 -0.00759 0.05724 -0.03833 68 1PZ -0.03048 -0.05722 -0.00188 -0.07774 0.01703 69 30 H 1S 0.07324 0.10245 0.08939 -0.02282 -0.09887 70 31 H 1S 0.04265 0.09224 0.09199 -0.01901 -0.12111 71 32 C 1S 0.12063 0.15283 0.38210 -0.32720 -0.11509 72 1PX 0.01445 0.05117 0.01484 0.01978 -0.09560 73 1PY -0.01345 0.02459 -0.04604 0.04353 -0.07318 74 1PZ -0.02475 -0.02359 -0.05349 0.02498 -0.00168 75 33 H 1S 0.03882 0.04387 0.13167 -0.11943 -0.03161 76 34 H 1S 0.03892 0.05690 0.12601 -0.11096 -0.04953 6 7 8 9 10 O O O O O Eigenvalues -- -1.15986 -0.99445 -0.97438 -0.86330 -0.84058 1 1 C 1S -0.15404 0.22446 0.15210 -0.04585 -0.21606 2 1PX 0.13305 0.09004 -0.07556 0.21027 -0.05548 3 1PY -0.05472 0.07064 -0.12941 -0.13906 -0.00610 4 1PZ 0.11730 -0.01954 0.03037 0.20908 -0.01954 5 2 C 1S 0.31313 0.18461 -0.09690 0.29580 0.01677 6 1PX 0.10381 -0.08888 -0.07343 -0.06405 0.17531 7 1PY 0.09668 -0.06304 -0.07208 -0.14390 0.09745 8 1PZ 0.03509 -0.02640 -0.01544 0.03208 0.04685 9 3 C 1S 0.45358 -0.17344 -0.08842 -0.27229 0.21117 10 1PX -0.02274 -0.00297 0.01664 -0.08360 0.04214 11 1PY -0.03848 -0.10858 0.10460 -0.16282 -0.09566 12 1PZ 0.01214 0.03922 -0.03040 -0.00809 0.04518 13 4 C 1S 0.14643 -0.22655 0.17640 0.00973 -0.15189 14 1PX 0.13573 0.01446 0.05690 -0.24872 -0.01374 15 1PY -0.06573 0.12044 0.12812 0.06786 -0.11670 16 1PZ 0.10896 0.02385 0.00882 -0.20551 0.02272 17 5 C 1S -0.31094 -0.16004 -0.10060 0.35764 0.06092 18 1PX 0.10597 -0.07739 0.07920 0.08338 -0.09928 19 1PY 0.09080 -0.03757 0.08363 0.17569 -0.04219 20 1PZ 0.02744 -0.02588 0.02848 -0.00029 -0.04010 21 6 C 1S -0.45093 0.12226 -0.12462 -0.34407 0.05448 22 1PX -0.01325 0.00138 -0.02251 0.09710 -0.04809 23 1PY -0.04085 -0.08952 -0.09539 0.18561 0.10553 24 1PZ -0.00204 0.04423 0.03374 -0.02883 -0.06618 25 7 H 1S 0.11908 0.07252 -0.03000 0.18111 0.01769 26 8 H 1S 0.17148 -0.06829 -0.02939 -0.17020 0.11234 27 9 H 1S -0.11877 -0.05336 -0.03209 0.20613 0.04555 28 10 H 1S -0.17062 0.04139 -0.04239 -0.19702 0.06059 29 11 C 1S -0.07216 -0.25098 0.27923 0.07213 0.13497 30 1PX -0.01523 0.11570 0.08034 0.06484 -0.12493 31 1PY -0.02484 0.04571 -0.01315 -0.05969 -0.06868 32 1PZ 0.05808 -0.05984 -0.08106 0.06582 0.02126 33 12 H 1S -0.00574 -0.09781 0.11074 0.09380 0.05306 34 13 H 1S -0.04059 -0.11372 0.12088 -0.00391 0.09886 35 14 C 1S 0.09920 -0.23367 -0.23003 -0.02765 0.09366 36 1PX -0.00070 -0.00705 0.03929 0.03090 -0.05105 37 1PY 0.03188 0.11655 -0.07100 -0.03070 -0.09039 38 1PZ 0.05614 0.08165 -0.12014 0.01844 -0.13040 39 15 H 1S 0.02624 -0.07962 -0.08260 -0.04276 0.08544 40 16 H 1S 0.04066 -0.11114 -0.10448 -0.00140 0.05020 41 17 C 1S 0.19046 0.20888 -0.24263 0.00421 -0.28438 42 1PX -0.01385 0.00140 0.02885 0.02290 -0.06193 43 1PY -0.00300 0.10641 0.12860 -0.00772 0.08047 44 1PZ -0.00940 0.02193 0.02039 0.01244 -0.07540 45 18 H 1S 0.07295 0.07649 -0.08755 0.02655 -0.16588 46 19 H 1S 0.07101 0.08023 -0.10081 0.00355 -0.14827 47 20 C 1S 0.07692 0.22341 0.24087 -0.00266 0.26928 48 1PX -0.01070 -0.02806 0.00583 0.00563 -0.07252 49 1PY -0.06175 -0.09819 0.14145 0.01470 0.12201 50 1PZ 0.01365 -0.01285 0.04538 0.00772 -0.07170 51 21 H 1S -0.00406 0.08177 0.07118 -0.00295 0.15529 52 22 H 1S 0.03096 0.09139 0.10181 -0.00338 0.15788 53 23 C 1S 0.04865 0.25474 0.25429 -0.08482 -0.12705 54 1PX 0.03808 -0.02979 0.04651 -0.10089 -0.07793 55 1PY -0.05652 0.11929 -0.07286 0.03959 0.11374 56 1PZ -0.01222 0.05121 -0.09029 -0.04930 0.08929 57 24 H 1S 0.00539 0.11452 0.11167 0.00318 -0.05093 58 25 H 1S 0.03411 0.09612 0.09606 -0.10006 -0.06433 59 26 C 1S -0.12136 0.22917 -0.23705 0.07921 0.29701 60 1PX 0.02173 0.07172 0.04229 -0.05189 -0.05326 61 1PY 0.00351 0.04469 -0.00524 0.02428 0.09406 62 1PZ -0.03246 -0.11475 -0.12616 -0.02469 -0.04730 63 27 H 1S -0.04664 0.10295 -0.10767 0.03470 0.15636 64 28 H 1S -0.05282 0.08336 -0.07343 0.07377 0.16988 65 29 C 1S -0.14200 -0.24153 -0.25617 -0.04147 -0.23081 66 1PX 0.02196 0.06516 -0.08671 -0.03023 -0.01074 67 1PY -0.02885 0.04243 -0.07581 0.02894 0.08650 68 1PZ 0.00816 -0.09399 0.05542 -0.01809 -0.13806 69 30 H 1S -0.01470 -0.09266 -0.09217 -0.05261 -0.12884 70 31 H 1S -0.05381 -0.10504 -0.11617 -0.02333 -0.13053 71 32 C 1S -0.07434 -0.21069 0.25944 0.01554 -0.03433 72 1PX -0.03975 -0.10496 -0.13055 -0.01624 -0.16877 73 1PY -0.03647 -0.07706 -0.06681 0.00641 -0.03366 74 1PZ 0.00541 -0.03620 -0.01197 -0.00591 -0.09838 75 33 H 1S -0.01881 -0.08494 0.10230 0.00217 -0.06664 76 34 H 1S -0.03358 -0.08306 0.10670 0.01570 0.02809 11 12 13 14 15 O O O O O Eigenvalues -- -0.81842 -0.76166 -0.74128 -0.62452 -0.60478 1 1 C 1S -0.07309 0.22622 -0.01913 0.06330 -0.15805 2 1PX 0.11164 0.08966 0.06516 -0.19690 0.13475 3 1PY 0.11247 0.13363 0.01634 -0.10487 0.09928 4 1PZ -0.02016 -0.03123 0.03776 0.03086 0.06048 5 2 C 1S 0.20828 -0.05428 0.12045 0.02729 0.08362 6 1PX 0.05471 -0.20496 -0.00712 0.09751 -0.06556 7 1PY -0.01574 0.01238 -0.06360 -0.13023 -0.06617 8 1PZ 0.02170 -0.14498 0.02943 0.16765 0.06334 9 3 C 1S -0.06142 -0.12303 -0.10719 0.02561 -0.12719 10 1PX 0.02018 -0.14138 -0.00272 0.17163 -0.16774 11 1PY -0.16789 0.12085 -0.05774 0.00557 0.08667 12 1PZ 0.05720 -0.14576 0.04872 0.15333 -0.02473 13 4 C 1S -0.17724 0.21556 -0.03847 0.07761 0.08875 14 1PX 0.02582 -0.05294 -0.00472 0.00326 0.01810 15 1PY 0.13640 -0.07811 0.12637 0.24669 0.04237 16 1PZ -0.01654 -0.01886 -0.00147 0.01603 0.19024 17 5 C 1S -0.00161 -0.13601 0.01970 -0.02148 -0.13987 18 1PX -0.10731 0.21080 -0.04653 -0.03680 -0.07717 19 1PY -0.04221 0.01321 0.03052 0.27572 -0.20147 20 1PZ -0.07195 0.15568 -0.01935 -0.04626 0.11476 21 6 C 1S 0.12689 -0.11416 -0.01126 0.01512 0.14209 22 1PX -0.01251 0.11575 -0.02238 -0.26484 -0.04775 23 1PY 0.04430 -0.17852 0.03918 -0.13635 0.12349 24 1PZ -0.04511 0.17121 -0.00530 -0.02971 -0.05081 25 7 H 1S 0.11255 -0.12824 0.08797 0.16288 0.09372 26 8 H 1S -0.01219 -0.16367 -0.03406 0.15827 -0.16605 27 9 H 1S 0.02822 -0.15183 0.03685 0.15793 -0.19978 28 10 H 1S 0.07129 -0.14337 0.00920 0.18407 0.10582 29 11 C 1S -0.20231 -0.23230 -0.06264 -0.09462 0.01498 30 1PX -0.12213 -0.03854 -0.05482 0.07488 -0.05958 31 1PY 0.02819 0.14182 0.02370 0.23981 -0.15618 32 1PZ 0.09948 0.02327 0.02154 -0.07383 0.21004 33 12 H 1S -0.09553 -0.16748 -0.04513 -0.15653 0.14532 34 13 H 1S -0.09550 -0.13652 -0.02605 -0.10274 -0.03096 35 14 C 1S 0.31312 0.23738 0.11264 0.02848 0.00451 36 1PX -0.10896 -0.12888 -0.09943 0.02302 0.09930 37 1PY -0.04250 0.03449 0.00780 0.15934 -0.17909 38 1PZ 0.02616 -0.00125 -0.09359 -0.02391 0.04829 39 15 H 1S 0.14895 0.16285 0.13448 0.06474 -0.12289 40 16 H 1S 0.18239 0.11938 0.04203 -0.08424 0.07953 41 17 C 1S -0.13361 -0.16692 -0.22144 0.01033 -0.01104 42 1PX -0.05383 -0.10394 -0.08272 0.03863 0.18795 43 1PY -0.14818 -0.05387 0.10470 -0.06164 -0.06528 44 1PZ -0.03034 -0.10766 -0.15791 -0.10764 0.02642 45 18 H 1S -0.07307 -0.13961 -0.14892 0.03568 0.14264 46 19 H 1S -0.04007 -0.09797 -0.17586 -0.06770 -0.03398 47 20 C 1S -0.17840 0.04270 0.26383 -0.06003 -0.00672 48 1PX 0.01112 -0.05589 -0.07778 0.07094 0.18885 49 1PY 0.12913 0.08326 -0.01089 0.01356 0.12843 50 1PZ 0.06414 -0.05681 -0.18757 -0.09749 -0.03927 51 21 H 1S -0.09452 0.04837 0.20546 0.06699 0.08169 52 22 H 1S -0.06215 0.05950 0.15222 -0.07800 -0.12569 53 23 C 1S 0.28187 -0.14390 0.11384 -0.08243 0.00296 54 1PX 0.07088 -0.08994 0.09268 -0.16270 -0.10163 55 1PY 0.09367 -0.07390 -0.05949 -0.21469 -0.17422 56 1PZ -0.05280 -0.00362 -0.03178 -0.11776 0.09265 57 24 H 1S 0.17295 -0.08970 0.04236 -0.06497 -0.13215 58 25 H 1S 0.13953 -0.11824 0.09043 -0.17738 -0.04926 59 26 C 1S -0.12625 0.11267 -0.23517 0.01812 0.01912 60 1PX 0.07071 -0.08893 0.08887 -0.21209 -0.06658 61 1PY 0.02766 0.02122 -0.15590 -0.10195 -0.20848 62 1PZ -0.12175 0.01181 0.09550 -0.05918 -0.07728 63 27 H 1S -0.04573 0.04953 -0.16295 -0.10194 -0.15662 64 28 H 1S -0.05171 0.09171 -0.17181 0.16352 0.07041 65 29 C 1S -0.13078 -0.06777 0.28589 -0.02482 -0.03250 66 1PX -0.12224 -0.05018 0.16342 -0.13771 -0.07720 67 1PY -0.03994 0.06469 -0.08931 -0.03194 -0.15741 68 1PZ 0.10166 -0.06342 0.03248 -0.08674 -0.20143 69 30 H 1S -0.08219 -0.08507 0.20947 -0.02328 0.07513 70 31 H 1S -0.04936 -0.05101 0.15101 -0.11058 -0.20412 71 32 C 1S 0.31394 0.03276 -0.26026 0.02767 0.02047 72 1PX -0.03623 -0.05955 0.09730 0.05347 0.01558 73 1PY 0.06645 0.04826 -0.07127 0.07627 -0.08576 74 1PZ 0.09630 -0.04106 -0.13763 -0.07575 -0.17220 75 33 H 1S 0.16598 -0.02356 -0.18158 -0.05547 -0.08631 76 34 H 1S 0.16819 0.06062 -0.18138 0.04029 -0.04596 16 17 18 19 20 O O O O O Eigenvalues -- -0.59966 -0.59666 -0.56585 -0.55490 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0.18354 0.16112 0.19520 8 1PZ 0.02955 -0.00720 0.09289 -0.00141 0.08857 9 3 C 1S -0.04505 0.03127 -0.13921 -0.22286 0.01101 10 1PX 0.03326 -0.03391 -0.01152 -0.05545 -0.02145 11 1PY 0.06742 -0.05716 0.34437 -0.21021 0.35716 12 1PZ -0.03356 0.01908 -0.12484 0.02065 -0.12013 13 4 C 1S -0.02767 0.00508 -0.25244 -0.00434 -0.00588 14 1PX -0.02135 0.01068 -0.02869 0.31034 -0.28927 15 1PY -0.02292 -0.00598 -0.08875 -0.15125 0.13963 16 1PZ 0.00218 0.01287 -0.01560 0.26506 -0.24634 17 5 C 1S -0.05747 -0.01135 -0.15341 0.21940 -0.01858 18 1PX 0.06042 0.01975 0.29173 0.13253 -0.26719 19 1PY 0.04583 0.01655 0.21705 0.18517 -0.19932 20 1PZ -0.00401 -0.00103 0.12984 0.03820 -0.13146 21 6 C 1S 0.02194 -0.00579 0.14638 0.22482 0.02988 22 1PX 0.02235 0.01589 0.01773 -0.08051 -0.01633 23 1PY 0.08148 0.02116 0.35995 -0.17924 -0.33062 24 1PZ -0.02950 -0.02136 -0.15819 0.04831 0.16217 25 7 H 1S -0.03046 -0.01196 -0.11620 0.18090 -0.00620 26 8 H 1S 0.00790 0.00671 0.10988 0.18281 0.01538 27 9 H 1S 0.02500 0.00420 0.11493 -0.18543 -0.00446 28 10 H 1S -0.00887 0.00200 -0.10544 -0.19095 -0.00551 29 11 C 1S 0.02398 -0.00858 -0.09362 -0.00591 -0.00687 30 1PX -0.04706 -0.03604 -0.13136 -0.12428 -0.11659 31 1PY 0.06747 0.01587 -0.13761 0.05410 0.05127 32 1PZ 0.03382 -0.03146 0.07638 -0.10241 -0.09727 33 12 H 1S 0.02809 0.03227 0.00859 0.09780 0.09799 34 13 H 1S 0.00773 -0.01818 0.00723 -0.06801 -0.06605 35 14 C 1S -0.04720 -0.08579 -0.01911 -0.02209 -0.01564 36 1PX -0.09759 0.11198 0.05184 0.03570 0.02959 37 1PY -0.10354 -0.01933 0.08152 0.00183 0.00079 38 1PZ 0.09583 0.05390 -0.02372 0.06280 0.06098 39 15 H 1S 0.05169 0.12843 0.00446 0.05431 0.04317 40 16 H 1S -0.09305 0.05479 0.07130 0.00219 -0.00305 41 17 C 1S 0.03575 -0.23726 -0.02771 -0.02947 -0.02817 42 1PX 0.14530 -0.19756 -0.01993 -0.00654 -0.00222 43 1PY 0.09619 -0.00682 -0.02140 0.02310 0.02860 44 1PZ -0.28288 -0.14241 0.05992 -0.00292 -0.00660 45 18 H 1S -0.11635 0.31052 0.02605 0.02434 0.02306 46 19 H 1S 0.21222 0.16985 -0.03036 0.01922 0.02240 47 20 C 1S -0.17799 -0.20174 0.03409 0.01083 -0.01462 48 1PX -0.21946 0.20849 0.03920 0.00484 -0.00052 49 1PY 0.09469 -0.17300 -0.02489 0.00613 -0.00496 50 1PZ 0.32166 0.22246 -0.02976 -0.01339 -0.00257 51 21 H 1S 0.38111 0.27263 -0.04740 -0.02492 0.00843 52 22 H 1S -0.07838 0.27178 0.01103 -0.00391 0.00737 53 23 C 1S 0.01461 0.02356 0.08622 -0.00370 0.00536 54 1PX 0.02011 0.03564 -0.03533 -0.12894 0.10800 55 1PY -0.00244 0.00659 -0.18567 0.05874 -0.05471 56 1PZ -0.04725 -0.01171 -0.05379 -0.11072 0.09143 57 24 H 1S -0.03272 -0.02254 -0.00168 -0.07400 0.06490 58 25 H 1S -0.01008 -0.02934 -0.01007 0.10416 -0.09239 59 26 C 1S 0.01147 0.14859 0.01577 -0.02253 0.01495 60 1PX 0.00353 -0.07992 0.03398 0.03357 -0.02119 61 1PY -0.11169 0.02642 0.08146 -0.02530 0.02021 62 1PZ 0.01900 0.04135 0.01083 0.06756 -0.05571 63 27 H 1S 0.06199 -0.09651 -0.06399 0.01156 -0.00788 64 28 H 1S -0.01680 -0.13708 0.01308 0.05702 -0.03768 65 29 C 1S -0.20816 0.13899 0.03060 -0.03850 0.03146 66 1PX -0.02355 0.06790 -0.01990 -0.02722 0.01496 67 1PY 0.16715 -0.18826 -0.03794 -0.01037 0.01337 68 1PZ 0.04705 0.19392 -0.02918 0.00704 -0.00613 69 30 H 1S 0.25413 -0.23102 -0.03682 0.02870 -0.01888 70 31 H 1S 0.04412 -0.13926 0.01724 0.02799 -0.02215 71 32 C 1S -0.13695 -0.05745 0.00259 -0.00643 0.00699 72 1PX 0.24757 -0.19079 -0.04053 0.00349 -0.00982 73 1PY -0.10841 0.14869 0.02230 0.00240 -0.00819 74 1PZ -0.21069 -0.19250 0.03027 0.00351 -0.00168 75 33 H 1S 0.19685 0.19565 -0.01622 0.00096 -0.00480 76 34 H 1S 0.24014 -0.12969 -0.02911 0.00265 -0.00220 76 V Eigenvalues -- 0.22809 1 1 C 1S 0.15043 2 1PX 0.19771 3 1PY 0.27822 4 1PZ -0.07248 5 2 C 1S -0.12818 6 1PX 0.15056 7 1PY -0.24604 8 1PZ 0.20289 9 3 C 1S 0.12795 10 1PX -0.29748 11 1PY -0.02603 12 1PZ -0.18529 13 4 C 1S -0.15076 14 1PX 0.12466 15 1PY 0.32044 16 1PZ 0.03973 17 5 C 1S 0.12810 18 1PX 0.15411 19 1PY -0.24838 20 1PZ 0.19851 21 6 C 1S -0.12794 22 1PX -0.30097 23 1PY -0.02543 24 1PZ -0.18617 25 7 H 1S -0.15274 26 8 H 1S 0.15194 27 9 H 1S 0.15379 28 10 H 1S -0.15501 29 11 C 1S 0.11366 30 1PX 0.06403 31 1PY 0.04056 32 1PZ -0.04929 33 12 H 1S -0.04315 34 13 H 1S -0.04949 35 14 C 1S 0.00844 36 1PX -0.02896 37 1PY -0.00859 38 1PZ 0.02138 39 15 H 1S -0.00576 40 16 H 1S -0.02204 41 17 C 1S 0.00402 42 1PX 0.01120 43 1PY 0.00494 44 1PZ -0.00314 45 18 H 1S -0.00778 46 19 H 1S 0.00243 47 20 C 1S -0.00198 48 1PX -0.00653 49 1PY 0.00225 50 1PZ -0.00183 51 21 H 1S 0.00092 52 22 H 1S -0.00310 53 23 C 1S -0.11232 54 1PX -0.00141 55 1PY 0.07716 56 1PZ 0.04347 57 24 H 1S 0.04873 58 25 H 1S 0.04364 59 26 C 1S -0.00829 60 1PX 0.00946 61 1PY -0.03059 62 1PZ -0.01992 63 27 H 1S 0.02299 64 28 H 1S 0.00305 65 29 C 1S -0.00273 66 1PX -0.00349 67 1PY 0.01381 68 1PZ 0.00118 69 30 H 1S 0.00892 70 31 H 1S -0.00247 71 32 C 1S 0.00017 72 1PX 0.00282 73 1PY -0.00594 74 1PZ -0.00147 75 33 H 1S -0.00031 76 34 H 1S 0.00413 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.19956 2 1PX -0.00630 0.93842 3 1PY -0.03326 -0.00579 0.97311 4 1PZ -0.01159 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0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.927635 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.162280 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.906943 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.928954 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 4.119834 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912361 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 0.913305 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.151926 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.923260 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.917334 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 4.160191 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909377 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 0.928150 0.000000 0.000000 0.000000 32 C 0.000000 4.149932 0.000000 0.000000 33 H 0.000000 0.000000 0.924349 0.000000 34 H 0.000000 0.000000 0.000000 0.926050 Mulliken atomic charges: 1 1 C -0.073883 2 C -0.125141 3 C -0.124760 4 C -0.075341 5 C -0.125125 6 C -0.122695 7 H 0.129480 8 H 0.129559 9 H 0.129491 10 H 0.129666 11 C -0.119955 12 H 0.084955 13 H 0.087548 14 C -0.151411 15 H 0.079199 16 H 0.076441 17 C -0.154079 18 H 0.087931 19 H 0.072365 20 C -0.162280 21 H 0.093057 22 H 0.071046 23 C -0.119834 24 H 0.087639 25 H 0.086695 26 C -0.151926 27 H 0.076740 28 H 0.082666 29 C -0.160191 30 H 0.090623 31 H 0.071850 32 C -0.149932 33 H 0.075651 34 H 0.073950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073883 2 C 0.004339 3 C 0.004799 4 C -0.075341 5 C 0.004367 6 C 0.006972 11 C 0.052548 14 C 0.004229 17 C 0.006217 20 C 0.001823 23 C 0.054500 26 C 0.007480 29 C 0.002282 32 C -0.000331 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4656 Y= 0.2689 Z= 0.6253 Tot= 0.8246 N-N= 5.268469377918D+02 E-N=-9.497228470340D+02 KE=-5.244223445434D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.489425 -1.425640 2 O -1.358133 -1.309721 3 O -1.349424 -1.308543 4 O -1.188677 -1.147133 5 O -1.167416 -1.124908 6 O -1.159858 -1.111196 7 O -0.994449 -0.965259 8 O -0.974377 -0.948337 9 O -0.863302 -0.841705 10 O -0.840584 -0.838780 11 O -0.818421 -0.813158 12 O -0.761656 -0.760725 13 O -0.741281 -0.770219 14 O -0.624518 -0.630659 15 O -0.604783 -0.625407 16 O -0.599657 -0.586652 17 O -0.596655 -0.619403 18 O -0.565851 -0.596935 19 O -0.554896 -0.580465 20 O -0.538735 -0.544804 21 O -0.523945 -0.555260 22 O -0.522648 -0.544575 23 O -0.517974 -0.533865 24 O -0.501966 -0.496785 25 O -0.483353 -0.514947 26 O -0.476257 -0.510195 27 O -0.465493 -0.498248 28 O -0.453527 -0.491053 29 O -0.438460 -0.443129 30 O -0.434417 -0.478588 31 O -0.429511 -0.468824 32 O -0.425626 -0.466398 33 O -0.417839 -0.470028 34 O -0.407771 -0.474422 35 O -0.405857 -0.469089 36 O -0.400599 -0.461464 37 O -0.348836 -0.404812 38 O -0.329334 -0.389785 39 V 0.014096 -0.292956 40 V 0.022440 -0.286981 41 V 0.097088 -0.252762 42 V 0.133061 -0.280384 43 V 0.137557 -0.273029 44 V 0.141785 -0.281292 45 V 0.142156 -0.282789 46 V 0.144873 -0.267947 47 V 0.149210 -0.261511 48 V 0.153226 -0.308339 49 V 0.155972 -0.228352 50 V 0.157849 -0.241659 51 V 0.161350 -0.261788 52 V 0.162034 -0.270090 53 V 0.162682 -0.270737 54 V 0.164173 -0.245612 55 V 0.168335 -0.273475 56 V 0.169357 -0.275550 57 V 0.174347 -0.282532 58 V 0.174471 -0.292611 59 V 0.176147 -0.253535 60 V 0.177257 -0.287260 61 V 0.180208 -0.252593 62 V 0.182112 -0.272564 63 V 0.183222 -0.233467 64 V 0.187427 -0.253117 65 V 0.188707 -0.266058 66 V 0.191056 -0.238099 67 V 0.193833 -0.212439 68 V 0.195469 -0.213593 69 V 0.196391 -0.211026 70 V 0.198044 -0.235309 71 V 0.200460 -0.257344 72 V 0.201793 -0.266109 73 V 0.207133 -0.184631 74 V 0.212441 -0.199867 75 V 0.213922 -0.157788 76 V 0.228094 -0.182118 Total kinetic energy from orbitals=-5.244223445434D+01 Leave Link 601 at Wed May 5 10:15:13 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 Wed May 5 10:15:13 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 Wed May 5 10:15:15 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 Wed May 5 10:15:15 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.83174167D-01 1.05788691D-01 2.45995577D-01 Cartesian Forces: Max 0.016001376 RMS 0.005697897 Leave Link 716 at Wed May 5 10:15:15 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 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Wed May 5 10:15:16 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 203.3554788999 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 Wed May 5 10:15:16 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 Wed May 5 10:15:16 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 10:15:16 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/s1_oniom_cas_631gd_am1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed May 5 10:15:16 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 Wed May 5 10:15:18 2010, MaxMem= 117964800 cpu: 1.3 (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 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.585349 ITN= 1 MaxIt= 64 E= -230.5853486802 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5853486810 DE=-8.08D-10 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7547253233 ( 1) 0.9318286 ( 17)-0.1456445 ( 3)-0.1417902 ( 31)-0.1272522 ( 36) 0.1035052 ( 64)-0.1024086 ( 7) 0.0748991 ( 6) 0.0722402 ( 13) 0.0690650 ( 20)-0.0682267 ( 22)-0.0682064 ( 11)-0.0584805 ( 14)-0.0579545 ( 52)-0.0525527 ( 47)-0.0525042 ( 60)-0.0414588 ( 101)-0.0406841 ( 29)-0.0399390 ( 67) 0.0373871 ( 69)-0.0364307 ( 40)-0.0346254 ( 42)-0.0329237 ( 78) 0.0282339 ( 105) 0.0263628 ( 142)-0.0247260 ( 59) 0.0157902 ( 58) 0.0154078 ( 53) 0.0148368 ( 57) 0.0140181 ( 125)-0.0131044 ( 135) 0.0129779 ( 123)-0.0129610 ( 171) 0.0124928 ( 51)-0.0124766 ( 50)-0.0118049 ( 84) 0.0108222 ( 163) 0.0106969 ( 91) 0.0103835 ( 145) 0.0102806 ( 98) 0.0098825 ( 116)-0.0097836 ( 133) 0.0088517 ( 110) 0.0087450 ( 131) 0.0080690 ( 151)-0.0078809 ( 149)-0.0077645 ( 146) 0.0077465 ( 160)-0.0077160 ( 166) 0.0076716 ( 168) 0.0076309 ( ( 2) EIGENVALUE -230.5853486814 ( 5) 0.5544200 ( 4) 0.5529931 ( 2) 0.2845179 ( 9)-0.2807205 ( 21) 0.2111840 ( 24) 0.2098954 ( 19)-0.1497064 ( 25)-0.1471713 ( 45) 0.1410239 ( 49) 0.1404922 ( 30) 0.0876666 ( 61) 0.0762545 ( 99)-0.0726225 ( 34)-0.0667698 ( 76) 0.0659946 ( 12) 0.0658774 ( 112)-0.0633699 ( 79)-0.0382864 ( 81)-0.0376753 ( 150) 0.0361086 ( 95)-0.0346125 ( 90)-0.0330401 ( 96)-0.0329771 ( 154) 0.0300532 ( 74) 0.0291138 ( 75) 0.0275911 ( 108)-0.0262071 ( 118) 0.0260778 ( 148)-0.0253419 ( 54) 0.0241342 ( 94)-0.0238204 ( 87)-0.0236307 ( 127) 0.0233158 ( 106)-0.0231566 ( 124) 0.0217154 ( 156)-0.0208480 ( 88)-0.0208445 ( 92)-0.0205854 ( 109)-0.0140114 ( 143)-0.0130739 ( 85)-0.0123838 ( 114)-0.0121324 ( 139)-0.0118673 ( 137)-0.0118224 ( 33)-0.0116591 ( 37)-0.0116012 ( 32)-0.0105862 ( 38) 0.0103505 ( 15) 0.0095604 ( 164)-0.0093341 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185245D+01 2 0.172984D-06 0.144477D+01 3 -0.248227D-06 -0.457033D-06 0.143267D+01 4 0.641528D-06 -0.206632D-06 0.141623D-06 0.578331D+00 5 -0.254425D-06 0.478162D-07 0.194851D-06 0.972935D-06 0.569161D+00 6 -0.188785D-07 0.788722D-07 0.226798D-06 0.309863D-07 0.240395D-06 6 6 0.122623D+00 MCSCF converged. Leave Link 510 at Wed May 5 10:15:28 2010, MaxMem= 117964800 cpu: 9.8 (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 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0.27650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110029 0.438880 -0.056840 -0.013712 -0.056583 0.438390 2 C 0.438880 5.113977 0.437859 -0.056562 -0.007905 -0.059366 3 C -0.056840 0.437859 5.117063 0.436768 -0.059192 -0.007659 4 C -0.013712 -0.056562 0.436768 5.111934 0.436752 -0.056809 5 C -0.056583 -0.007905 -0.059192 0.436752 5.117314 0.437678 6 C 0.438390 -0.059366 -0.007659 -0.056809 0.437678 5.114572 7 H -0.032393 0.389490 -0.033260 0.002964 0.000025 0.002897 8 H 0.002938 -0.033344 0.389714 -0.032425 0.002917 0.000025 9 H 0.002941 0.000027 0.002923 -0.032634 0.389687 -0.033158 10 H -0.032620 0.002929 0.000020 0.002949 -0.033153 0.389626 11 H 0.387767 -0.032376 0.002501 0.000270 0.002490 -0.032373 12 H 0.000278 0.002473 -0.032543 0.387664 -0.032987 0.002502 7 8 9 10 11 12 1 C -0.032393 0.002938 0.002941 -0.032620 0.387767 0.000278 2 C 0.389490 -0.033344 0.000027 0.002929 -0.032376 0.002473 3 C -0.033260 0.389714 0.002923 0.000020 0.002501 -0.032543 4 C 0.002964 -0.032425 -0.032634 0.002949 0.000270 0.387664 5 C 0.000025 0.002917 0.389687 -0.033153 0.002490 -0.032987 6 C 0.002897 0.000025 -0.033158 0.389626 -0.032373 0.002502 7 H 0.480083 -0.002046 0.000009 -0.000096 -0.001686 -0.000115 8 H -0.002046 0.480397 -0.000096 0.000009 -0.000115 -0.001694 9 H 0.000009 -0.000096 0.480410 -0.002046 -0.000115 -0.001721 10 H -0.000096 0.000009 -0.002046 0.480390 -0.001705 -0.000116 11 H -0.001686 -0.000115 -0.000115 -0.001705 0.481038 0.000018 12 H -0.000115 -0.001694 -0.001721 -0.000116 0.000018 0.482924 Mulliken atomic charges: 1 1 C -0.189074 2 C -0.196083 3 C -0.197353 4 C -0.187159 5 C -0.197042 6 C -0.196327 7 H 0.194129 8 H 0.193720 9 H 0.193774 10 H 0.193812 11 H 0.194285 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 0.193318 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 0.005211 2 C -0.001954 3 C -0.003633 4 C 0.006159 5 C -0.003269 6 C -0.002514 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): = 1186.1841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3424 Y= 0.2012 Z= 0.5156 Tot= 0.6509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7073 YY= -34.3822 ZZ= -36.6301 XY= 1.5635 XZ= 3.0942 YZ= -2.6780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5326 YY= 0.8576 ZZ= -1.3902 XY= 1.5635 XZ= 3.0942 YZ= -2.6780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.5304 YYY= 212.0214 ZZZ= 36.7851 XYY= -30.6421 XXY= 70.8938 XXZ= 16.5634 XZZ= -29.0972 YZZ= 75.8403 YYZ= 22.4508 XYZ= -6.3867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.9973 YYYY= -1132.2361 ZZZZ= -167.1974 XXXY= 142.6810 XXXZ= -9.4247 YYYX= 155.9762 YYYZ= -84.6349 ZZZX= -21.6774 ZZZY= -44.8726 XXYY= -243.6767 XXZZ= -82.1166 YYZZ= -226.7188 XXYZ= -22.1545 YYXZ= 9.3751 ZZXY= 49.4593 N-N= 2.033554788999D+02 E-N=-9.441698372745D+02 KE= 2.309581501111D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.992920 2 O 0.000000 15.992240 3 O 0.000000 16.007024 4 O 0.000000 16.016639 5 O 0.000000 16.007492 6 O 0.000000 15.985638 7 O 0.000000 1.441261 8 O 0.000000 1.553859 9 O 0.000000 1.559940 10 O 0.000000 1.421145 11 O 0.000000 1.429165 12 O 0.000000 0.923773 13 O 0.000000 1.259110 14 O 0.000000 1.431748 15 O 0.000000 1.183382 16 O 0.000000 1.182171 17 O 0.000000 1.371380 18 O 0.000000 1.373836 19 O 0.000000 0.904382 20 O 0.000000 1.091362 21 O 0.000000 1.102196 22 V 0.000000 1.412009 23 V 0.000000 1.416870 24 V 0.000000 1.944990 25 V 0.000000 0.821263 26 V 0.000000 0.819345 27 V 0.000000 1.011303 28 V 0.000000 0.920449 29 V 0.000000 1.009062 30 V 0.000000 0.807960 31 V 0.000000 1.337190 32 V 0.000000 1.341261 33 V 0.000000 1.294163 34 V 0.000000 1.290154 35 V 0.000000 1.531510 36 V 0.000000 1.465711 37 V 0.000000 2.104216 38 V 0.000000 1.678022 39 V 0.000000 2.542142 40 V 0.000000 1.870337 41 V 0.000000 2.027260 42 V 0.000000 2.513924 43 V 0.000000 1.529120 44 V 0.000000 2.000077 45 V 0.000000 2.519616 46 V 0.000000 2.145021 47 V 0.000000 2.008566 48 V 0.000000 2.037197 49 V 0.000000 2.041500 50 V 0.000000 2.868638 51 V 0.000000 2.698349 52 V 0.000000 2.116707 53 V 0.000000 2.727809 54 V 0.000000 2.504254 55 V 0.000000 2.763699 56 V 0.000000 2.325069 57 V 0.000000 2.775436 58 V 0.000000 2.340365 59 V 0.000000 2.538905 60 V 0.000000 2.721032 61 V 0.000000 3.263535 62 V 0.000000 2.327838 63 V 0.000000 2.115200 64 V 0.000000 2.678953 65 V 0.000000 3.166650 66 V 0.000000 2.943981 67 V 0.000000 10.288871 68 V 0.000000 3.955343 69 V 0.000000 3.544129 70 V 0.000000 5.144618 71 V 0.000000 3.536824 72 V 0.000000 2.803260 73 V 0.000000 3.619123 74 V 0.000000 4.567380 75 V 0.000000 10.147597 76 V 0.000000 3.621246 77 V 0.000000 4.429329 78 V 0.000000 3.427264 79 V 0.000000 2.442296 80 V 0.000000 10.182743 81 V 0.000000 3.599058 82 V 0.000000 3.487958 83 V 0.000000 4.097857 84 V 0.000000 2.695210 85 V 0.000000 4.967413 86 V 0.000000 4.227363 87 V 0.000000 3.404404 88 V 0.000000 2.529932 89 V 0.000000 4.589507 90 V 0.000000 4.416601 91 V 0.000000 3.585210 92 V 0.000000 10.218984 93 V 0.000000 10.207512 94 V 0.000000 2.836443 95 V 0.000000 2.795475 96 V 0.000000 10.130106 97 V 0.000000 3.612975 98 V 0.000000 3.419798 99 V 0.000000 4.083625 100 V 0.000000 2.548466 101 V 0.000000 3.243420 102 V 0.000000 2.557825 Total kinetic energy from orbitals= 2.304613259002D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 5 10:15:29 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 Wed May 5 10:15:32 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434248 TIMES. Leave Link 702 at Wed May 5 10:15:36 2010, MaxMem= 117964800 cpu: 3.7 (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= 877954 KCalc= 0 KAssym= 606905 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 Wed May 5 10:15:51 2010, MaxMem= 117964800 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.34702764D-01 7.91722993D-02 2.02871435D-01 Cartesian Forces: Max 0.031774309 RMS 0.008159967 Leave Link 716 at Wed May 5 10:15:54 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 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 Wed May 5 10:15:57 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= 86.010999127 ECS= 2.331143803 EG= 0.203449492 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.545592423 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 119.8300142573 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 Wed May 5 10:16:03 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 Wed May 5 10:16:03 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 10:16:03 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/s1_oniom_cas_631gd_am1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed May 5 10:16:04 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= 0.520343904765497E-01 DIIS: error= 2.76D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.520343904765497E-01 IErMin= 1 ErrMin= 2.76D-10 ErrMax= 2.76D-10 EMaxC= 1.00D-01 BMatC= 6.95D-18 BMatP= 6.95D-18 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.38D-10 MaxDP=1.62D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=2.38D-10 MaxDP=1.62D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.520343904765E-01 A.U. after 2 cycles Convg = 0.2382D-09 -V/T = 1.0028 KE=-1.882935273900D+01 PE=-1.999152877891D+02 EE= 9.896666066123D+01 Leave Link 502 at Wed May 5 10:16:04 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 -- -1.43975 -1.15856 -1.15406 -0.85408 -0.84887 Alpha occ. eigenvalues -- -0.65894 -0.60372 -0.56521 -0.52359 -0.52341 Alpha occ. eigenvalues -- -0.49758 -0.43845 -0.43457 -0.35598 -0.34889 Alpha virt. eigenvalues -- 0.01411 0.01901 0.09888 0.15026 0.15148 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 -- -1.43975 -1.15856 -1.15406 -0.85408 -0.84887 1 1 C 1S 0.37642 0.00226 -0.50332 0.39197 -0.01180 2 1PX 0.06024 0.14695 -0.01030 -0.06314 0.23887 3 1PY 0.10010 -0.07194 -0.01997 -0.09209 -0.11325 4 1PZ -0.01279 0.12624 0.00211 0.03767 0.20316 5 2 C 1S 0.37861 0.43693 -0.24826 -0.18551 0.34440 6 1PX -0.04826 0.07094 0.14928 -0.25980 -0.08715 7 1PY 0.09111 0.07777 0.09479 -0.12000 -0.16825 8 1PZ -0.05626 0.02239 0.04291 -0.08836 0.02720 9 3 C 1S 0.37822 0.43434 0.25297 -0.20579 -0.33288 10 1PX -0.10571 -0.02529 -0.00585 -0.05237 -0.09081 11 1PY -0.01423 -0.10098 0.17115 0.26375 -0.18272 12 1PZ -0.04927 0.03381 -0.05713 -0.11112 -0.00082 13 4 C 1S 0.37579 -0.00254 0.50334 0.39238 -0.01231 14 1PX -0.05121 0.14694 -0.01066 0.02794 -0.23857 15 1PY -0.10587 -0.07215 -0.02070 0.11283 0.11360 16 1PZ -0.00092 0.12557 0.00195 0.01547 -0.20299 17 5 C 1S 0.37813 -0.43687 0.24884 -0.18561 0.34454 18 1PX 0.03749 0.07741 0.13562 0.23284 0.07385 19 1PY -0.08448 0.07371 0.10302 0.13711 0.17618 20 1PZ 0.07236 0.01235 0.06341 0.12941 -0.00781 21 6 C 1S 0.37822 -0.43462 -0.25248 -0.20661 -0.33244 22 1PX 0.09393 -0.01777 0.00815 0.02671 0.10438 23 1PY 0.02136 -0.10545 0.16273 -0.24762 0.17448 24 1PZ 0.06727 0.02219 -0.07818 0.14976 -0.01971 25 7 H 1S 0.10088 0.16510 -0.09365 -0.11096 0.20475 26 8 H 1S 0.10073 0.16406 0.09534 -0.12296 -0.19763 27 9 H 1S 0.10080 -0.16502 0.09406 -0.11050 0.20517 28 10 H 1S 0.10081 -0.16412 -0.09551 -0.12275 -0.19785 29 11 H 1S 0.10296 0.00078 -0.19217 0.23209 -0.00714 30 12 H 1S 0.10289 -0.00127 0.19191 0.23177 -0.00648 6 7 8 9 10 O O O O O Eigenvalues -- -0.65894 -0.60372 -0.56521 -0.52359 -0.52341 1 1 C 1S 0.04228 -0.22955 -0.00094 0.01163 0.06325 2 1PX -0.19482 0.14419 0.28892 0.13288 0.25318 3 1PY -0.25788 0.14583 -0.14267 0.02105 0.32844 4 1PZ 0.07804 -0.08579 0.25077 0.05083 -0.14124 5 2 C 1S 0.03632 0.23353 0.00181 0.05073 0.00826 6 1PX 0.11380 0.08021 -0.33218 -0.13480 -0.13825 7 1PY -0.23374 -0.15471 -0.22676 0.34132 0.04460 8 1PZ 0.20664 0.09141 -0.06849 -0.23355 -0.13050 9 3 C 1S 0.03743 -0.23377 0.00078 0.04451 -0.02692 10 1PX 0.26773 -0.18022 0.00228 -0.30277 0.23877 11 1PY 0.05083 -0.02639 0.39455 -0.11541 -0.03693 12 1PZ 0.18974 -0.07603 -0.10623 -0.14177 0.20920 13 4 C 1S 0.04218 0.22958 0.00129 -0.01286 -0.06373 14 1PX 0.10929 0.04185 0.29151 0.10320 0.10177 15 1PY 0.30807 0.20915 -0.14283 0.03785 0.42199 16 1PZ 0.04811 0.06915 0.24754 0.09424 0.08872 17 5 C 1S 0.03691 -0.23380 -0.00166 -0.05116 -0.00958 18 1PX -0.14282 0.05841 -0.28625 -0.14614 -0.16505 19 1PY 0.25371 -0.14127 -0.25463 0.34514 0.05670 20 1PZ -0.15964 0.12340 -0.13983 -0.21771 -0.09270 21 6 C 1S 0.03650 0.23369 -0.00016 -0.04458 0.02676 22 1PX -0.29691 -0.15682 0.04489 -0.29999 0.26364 23 1PY -0.03398 -0.04140 0.36643 -0.11434 -0.04850 24 1PZ -0.14518 -0.11295 -0.17485 -0.14554 0.17146 25 7 H 1S 0.23373 0.25879 0.00394 -0.31245 -0.12024 26 8 H 1S 0.23421 -0.25883 0.00180 -0.24635 0.22490 27 9 H 1S 0.23405 -0.25841 -0.00359 0.31118 0.11853 28 10 H 1S 0.23396 0.25928 -0.00084 0.24602 -0.22535 29 11 H 1S 0.23657 -0.27619 0.00031 -0.05763 -0.30774 30 12 H 1S 0.23482 0.27724 -0.00012 0.05892 0.31137 11 12 13 14 15 O O O O O Eigenvalues -- -0.49758 -0.43845 -0.43457 -0.35598 -0.34889 1 1 C 1S -0.02372 -0.00025 -0.02228 0.00029 0.02971 2 1PX -0.22407 -0.24532 0.13588 -0.01084 0.19071 3 1PY 0.11106 0.13199 0.30216 0.00866 -0.35153 4 1PZ 0.31779 -0.21896 0.03251 -0.00382 -0.41851 5 2 C 1S -0.01564 0.01113 0.00268 -0.01541 -0.02571 6 1PX -0.10583 0.24319 -0.25917 -0.22470 0.13520 7 1PY 0.25432 -0.11848 -0.20092 0.19281 -0.11507 8 1PZ 0.28703 0.19136 0.15358 0.40600 -0.21253 9 3 C 1S -0.01364 -0.01071 0.00303 -0.01656 0.02452 10 1PX -0.26372 -0.23742 0.05177 -0.25842 -0.16328 11 1PY -0.02003 0.14414 0.32956 0.11839 0.07862 12 1PZ 0.29584 -0.18543 0.12975 0.40732 0.22553 13 4 C 1S -0.02482 -0.00061 -0.02280 -0.00031 -0.03380 14 1PX -0.20359 0.24784 -0.18467 -0.00552 -0.37950 15 1PY 0.13100 -0.13312 -0.27121 0.00428 -0.00770 16 1PZ 0.31552 0.21610 0.04129 -0.01242 0.44016 17 5 C 1S -0.01254 0.01085 0.00296 0.01637 0.02533 18 1PX -0.26253 -0.23133 0.06403 0.29429 -0.14753 19 1PY -0.02941 0.11112 0.32203 -0.12900 0.06781 20 1PZ 0.29768 -0.21104 0.14849 -0.38621 0.22709 21 6 C 1S -0.01590 -0.01084 0.00291 0.01750 -0.02377 22 1PX -0.11401 0.21408 -0.24325 0.25336 0.13157 23 1PY 0.26151 -0.12924 -0.20790 -0.20440 -0.11226 24 1PZ 0.27866 0.22106 0.16511 -0.37539 -0.22894 25 7 H 1S -0.05944 0.28081 0.13704 -0.00001 -0.01042 26 8 H 1S -0.06700 -0.27108 0.15447 0.00120 0.01315 27 9 H 1S -0.06984 0.28124 0.13549 0.00040 0.01195 28 10 H 1S -0.06714 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1S 1.21757 22 1PX 0.00000 0.98915 23 1PY 0.00000 0.00000 0.93015 24 1PZ 0.00000 0.00000 0.00000 0.99209 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 0.87093 28 10 H 1S 0.00000 0.00000 0.87090 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 1.21873 2 1PX 0.95139 3 1PY 0.99610 4 1PZ 0.96564 5 2 C 1S 1.21739 6 1PX 0.95605 7 1PY 0.96806 8 1PZ 0.98795 9 3 C 1S 1.21758 10 1PX 0.99544 11 1PY 0.93251 12 1PZ 0.98326 13 4 C 1S 1.21936 14 1PX 0.96546 15 1PY 0.97911 16 1PZ 0.96839 17 5 C 1S 1.21769 18 1PX 0.94942 19 1PY 0.96536 20 1PZ 0.99681 21 6 C 1S 1.21757 22 1PX 0.98915 23 1PY 0.93015 24 1PZ 0.99209 25 7 H 1S 0.87083 26 8 H 1S 0.87091 27 9 H 1S 0.87093 28 10 H 1S 0.87090 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 4.131847 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129447 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132322 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129274 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128968 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 0.870834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870912 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870935 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870899 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868142 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867633 Mulliken atomic charges: 1 1 C -0.131847 2 C -0.129447 3 C -0.128786 4 C -0.132322 5 C -0.129274 6 C -0.128968 7 H 0.129166 8 H 0.129088 9 H 0.129065 10 H 0.129101 11 H 0.131858 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 0.132367 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 0.000011 2 C -0.000281 3 C 0.000302 4 C 0.000045 5 C -0.000209 6 C 0.000133 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= -0.3669 Y= 0.2205 Z= 0.5540 Tot= 0.7001 N-N= 1.198300142573D+02 E-N=-1.999152877896D+02 KE=-1.882935273900D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.439751 -1.300355 2 O -1.158556 -1.041810 3 O -1.154065 -1.038822 4 O -0.854077 -0.764012 5 O -0.848870 -0.760158 6 O -0.658939 -0.607435 7 O -0.603717 -0.589245 8 O -0.565207 -0.441159 9 O -0.523588 -0.476202 10 O -0.523406 -0.476601 11 O -0.497585 -0.444217 12 O -0.438454 -0.397684 13 O -0.434571 -0.393739 14 O -0.355984 -0.344332 15 O -0.348890 -0.338904 16 V 0.014112 -0.228555 17 V 0.019008 -0.224404 18 V 0.098876 -0.192935 19 V 0.150262 -0.199661 20 V 0.151476 -0.236950 21 V 0.158639 -0.210348 22 V 0.161393 -0.241452 23 V 0.169941 -0.198113 24 V 0.170102 -0.198765 25 V 0.189455 -0.173533 26 V 0.189646 -0.171367 27 V 0.205351 -0.142698 28 V 0.206401 -0.140555 29 V 0.208216 -0.088550 30 V 0.224376 -0.125929 Total kinetic energy from orbitals=-1.882935273900D+01 Leave Link 601 at Wed May 5 10:16:04 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 Wed May 5 10:16:04 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 Wed May 5 10:16:04 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 Wed May 5 10:16:04 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.44358941D-01 8.67661580D-02 2.17960616D-01 Cartesian Forces: Max 0.031398932 RMS 0.008338101 Leave Link 716 at Wed May 5 10:16:04 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.052034390477 ONIOM: gridpoint 2 method: high system: model energy: -230.585348681390 ONIOM: gridpoint 3 method: low system: real energy: -0.011115630772 ONIOM: extrapolated energy = -230.648498702639 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-1.73517989D-01 9.81948325D-02 2.30906396D-01 ONIOM: Dipole moment (Debye): X= -0.4410 Y= 0.2496 Z= 0.5869 Tot= 0.7754 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 10:16:04 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.73517989D-01 9.81948325D-02 2.30906396D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019775146 -0.029216472 0.006296841 2 6 0.014745802 -0.030065868 0.017042284 3 6 0.034796977 0.004997397 0.014191068 4 6 0.014409304 0.033377412 0.002627325 5 6 -0.010725908 0.027300899 -0.024025424 6 6 -0.029335567 -0.008668878 -0.022232464 7 1 -0.000277307 0.000228693 -0.000963581 8 1 -0.000290948 -0.000048123 -0.001131370 9 1 0.000820224 -0.000575144 0.000125531 10 1 0.000951345 -0.000332719 0.000125976 11 6 -0.001293926 0.003761347 0.003677978 12 1 0.000001528 -0.000003449 0.000000072 13 1 -0.000002679 -0.000001387 -0.000001912 14 6 0.000006681 0.000023926 0.000016929 15 1 -0.000002534 0.000001789 0.000007512 16 1 -0.000000711 0.000002083 0.000002240 17 6 -0.000017374 -0.000023584 -0.000005532 18 1 0.000001127 -0.000005879 -0.000003967 19 1 0.000004312 -0.000000397 -0.000002162 20 6 0.000006856 0.000005166 0.000006999 21 1 -0.000008532 -0.000006675 -0.000030709 22 1 -0.000004400 -0.000001028 -0.000005142 23 6 -0.004021772 -0.000747975 0.004263808 24 1 -0.000002850 -0.000001761 0.000002427 25 1 -0.000000039 -0.000003301 0.000000815 26 6 0.000007610 0.000005510 -0.000001432 27 1 -0.000001208 -0.000007465 -0.000000254 28 1 -0.000002996 -0.000000628 -0.000005366 29 6 0.000019326 0.000003778 0.000006771 30 1 -0.000000370 0.000000566 -0.000001437 31 1 0.000002449 -0.000005055 -0.000005803 32 6 -0.000017003 0.000000565 0.000034079 33 1 0.000000675 -0.000000824 -0.000003664 34 1 0.000007054 0.000007478 -0.000008438 ------------------------------------------------------------------- Cartesian Forces: Max 0.034796977 RMS 0.009073919 Leave Link 716 at Wed May 5 10:16:04 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035470192 RMS 0.005576592 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 = .55766D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00479 0.00593 0.00739 0.00811 0.00935 Eigenvalues --- 0.01407 0.01963 0.02014 0.02103 0.02128 Eigenvalues --- 0.02156 0.02295 0.02442 0.02674 0.02827 Eigenvalues --- 0.03226 0.03268 0.03566 0.03774 0.03911 Eigenvalues --- 0.04066 0.04260 0.04487 0.04629 0.04761 Eigenvalues --- 0.04832 0.04940 0.05062 0.05222 0.05637 Eigenvalues --- 0.05732 0.05977 0.06480 0.06776 0.07002 Eigenvalues --- 0.08001 0.08032 0.08314 0.08393 0.08570 Eigenvalues --- 0.08726 0.08768 0.08863 0.09133 0.09921 Eigenvalues --- 0.10696 0.11390 0.12081 0.12284 0.12441 Eigenvalues --- 0.13429 0.14208 0.14967 0.15743 0.15878 Eigenvalues --- 0.15922 0.17017 0.17464 0.19588 0.19985 Eigenvalues --- 0.21703 0.24366 0.25930 0.27078 0.28533 Eigenvalues --- 0.28689 0.29172 0.29749 0.30082 0.30151 Eigenvalues --- 0.31193 0.31211 0.31249 0.31306 0.31308 Eigenvalues --- 0.31316 0.31325 0.31327 0.31372 0.31374 Eigenvalues --- 0.31375 0.31382 0.31432 0.31442 0.34112 Eigenvalues --- 0.34306 0.36460 0.36480 0.36501 0.36501 Eigenvalues --- 0.38009 0.39029 0.42216 0.43755 0.44945 Eigenvalues --- 0.45947 RFO step: Lambda=-1.75303187D-02 EMin= 4.79407955D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02595881 RMS(Int)= 0.00025945 Iteration 2 RMS(Cart)= 0.00031661 RMS(Int)= 0.00006525 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65264 0.03524 0.00000 0.07616 0.07622 2.72886 R2 2.65421 0.03184 0.00000 0.07450 0.07457 2.72878 R3 2.78213 -0.00117 0.00000 0.00132 0.00141 2.78353 R4 5.33076 0.00471 0.00000 0.02637 0.02606 5.35682 R5 2.63330 0.03547 0.00000 0.07716 0.07729 2.71060 R6 2.03337 -0.00083 0.00000 -0.00217 -0.00217 2.03120 R7 2.65390 0.03385 0.00000 0.07587 0.07595 2.72985 R8 2.03368 -0.00085 0.00000 -0.00223 -0.00223 2.03146 R9 2.65449 0.03368 0.00000 0.07552 0.07548 2.72996 R10 2.78500 -0.00224 0.00000 0.00095 0.00105 2.78604 R11 2.63346 0.03520 0.00000 0.07710 0.07710 2.71056 R12 2.03306 -0.00083 0.00000 -0.00217 -0.00217 2.03088 R13 8.68383 -0.00077 0.00000 0.04013 0.04022 8.72405 R14 2.03306 -0.00085 0.00000 -0.00222 -0.00222 2.03084 R15 4.56053 -0.00062 0.00000 0.02808 0.02829 4.58881 R16 2.12114 0.00000 0.00000 0.00001 0.00001 2.12115 R17 2.12093 0.00000 0.00000 0.00001 0.00001 2.12094 R18 2.89638 -0.00093 0.00000 -0.00429 -0.00428 2.89210 R19 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12095 R20 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 R21 2.87936 -0.00063 0.00000 -0.00639 -0.00646 2.87289 R22 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 R23 2.12129 0.00000 0.00000 -0.00001 -0.00001 2.12128 R24 2.87168 0.00031 0.00000 -0.00423 -0.00427 2.86741 R25 2.12092 0.00142 0.00000 0.00477 0.00474 2.12566 R26 2.12312 0.00000 0.00000 0.00001 0.00001 2.12313 R27 2.86754 0.00259 0.00000 -0.00292 -0.00306 2.86448 R28 2.12008 0.00000 0.00000 -0.00001 -0.00001 2.12007 R29 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 R30 2.89881 0.00002 0.00000 -0.00400 -0.00402 2.89478 R31 2.11877 -0.00001 0.00000 -0.00002 -0.00002 2.11875 R32 2.12133 0.00001 0.00000 0.00002 0.00002 2.12134 R33 2.87364 0.00040 0.00000 -0.00506 -0.00516 2.86848 R34 2.12004 0.00000 0.00000 0.00000 0.00000 2.12004 R35 2.12345 -0.00001 0.00000 -0.00002 -0.00002 2.12344 R36 2.87024 0.00136 0.00000 -0.00468 -0.00475 2.86549 R37 2.12240 0.00000 0.00000 -0.00001 -0.00001 2.12239 R38 2.12245 0.00127 0.00000 -0.00071 -0.00077 2.12168 A1 2.08049 0.00196 0.00000 -0.00079 -0.00098 2.07951 A2 2.08782 -0.00181 0.00000 0.00057 0.00077 2.08859 A3 1.77529 0.00185 0.00000 0.01371 0.01365 1.78894 A4 2.08711 -0.00036 0.00000 0.00097 0.00094 2.08806 A5 1.68998 -0.00051 0.00000 -0.01310 -0.01304 1.67694 A6 2.09326 -0.00060 0.00000 -0.00110 -0.00123 2.09203 A7 2.09411 0.00013 0.00000 -0.00108 -0.00103 2.09309 A8 2.08763 0.00027 0.00000 0.00139 0.00145 2.08907 A9 2.09229 -0.00255 0.00000 -0.00423 -0.00437 2.08792 A10 2.08770 0.00117 0.00000 0.00212 0.00212 2.08982 A11 2.09390 0.00100 0.00000 -0.00024 -0.00024 2.09366 A12 2.07958 0.00251 0.00000 -0.00010 -0.00033 2.07925 A13 2.08822 -0.00069 0.00000 0.00154 0.00183 2.09004 A14 2.08155 -0.00229 0.00000 -0.00288 -0.00294 2.07861 A15 2.09341 -0.00087 0.00000 -0.00222 -0.00230 2.09111 A16 2.09094 0.00011 0.00000 -0.00097 -0.00096 2.08997 A17 1.34157 -0.00083 0.00000 -0.00396 -0.00399 1.33758 A18 2.08956 0.00041 0.00000 0.00157 0.00157 2.09113 A19 1.70681 -0.00295 0.00000 -0.00753 -0.00747 1.69934 A20 1.53859 0.00136 0.00000 0.00013 0.00013 1.53872 A21 2.09161 -0.00138 0.00000 -0.00262 -0.00272 2.08889 A22 2.09091 0.00049 0.00000 -0.00029 -0.00029 2.09062 A23 2.09041 0.00045 0.00000 0.00053 0.00050 2.09091 A24 1.32225 0.00001 0.00000 -0.00259 -0.00262 1.31963 A25 1.66276 0.00202 0.00000 0.00337 0.00334 1.66610 A26 1.93082 -0.00042 0.00000 -0.00101 -0.00103 1.92979 A27 1.94106 0.00021 0.00000 -0.00519 -0.00519 1.93587 A28 1.91429 0.00036 0.00000 0.01355 0.01356 1.92784 A29 1.87236 0.00006 0.00000 -0.00112 -0.00114 1.87122 A30 1.90779 0.00014 0.00000 -0.00030 -0.00033 1.90746 A31 1.89663 -0.00037 0.00000 -0.00636 -0.00636 1.89027 A32 1.88931 0.00027 0.00000 0.00033 0.00032 1.88963 A33 1.87710 -0.00047 0.00000 -0.00008 -0.00003 1.87707 A34 2.01384 0.00034 0.00000 -0.00036 -0.00044 2.01339 A35 1.87019 0.00005 0.00000 0.00002 0.00001 1.87020 A36 1.90574 -0.00040 0.00000 0.00099 0.00104 1.90678 A37 1.90249 0.00020 0.00000 -0.00088 -0.00088 1.90161 A38 1.92220 0.00011 0.00000 0.00276 0.00274 1.92494 A39 1.90098 -0.00031 0.00000 -0.00091 -0.00090 1.90008 A40 1.96649 0.00032 0.00000 -0.00397 -0.00397 1.96252 A41 1.86489 0.00005 0.00000 0.00035 0.00035 1.86524 A42 1.91100 0.00026 0.00000 0.00152 0.00149 1.91250 A43 1.89528 -0.00046 0.00000 0.00042 0.00045 1.89573 A44 1.91053 0.00025 0.00000 0.00576 0.00580 1.91634 A45 1.88873 0.00009 0.00000 -0.00100 -0.00096 1.88777 A46 1.99694 -0.00126 0.00000 -0.00875 -0.00894 1.98800 A47 1.86847 -0.00059 0.00000 -0.00247 -0.00251 1.86596 A48 1.90301 0.00224 0.00000 0.01052 0.01058 1.91359 A49 1.89186 -0.00074 0.00000 -0.00401 -0.00397 1.88789 A50 1.91565 -0.00159 0.00000 -0.00206 -0.00210 1.91355 A51 2.42043 0.00476 0.00000 0.01049 0.01039 2.43082 A52 1.94221 0.00081 0.00000 -0.00572 -0.00578 1.93643 A53 1.94031 0.00011 0.00000 -0.00124 -0.00129 1.93902 A54 1.89143 -0.00157 0.00000 0.01511 0.01523 1.90666 A55 1.87753 -0.00021 0.00000 -0.00155 -0.00155 1.87599 A56 1.89835 -0.00016 0.00000 -0.00687 -0.00689 1.89146 A57 1.91362 0.00106 0.00000 -0.00006 -0.00012 1.91350 A58 1.88721 -0.00097 0.00000 -0.00215 -0.00210 1.88511 A59 1.88745 -0.00013 0.00000 0.00128 0.00127 1.88872 A60 1.99215 0.00182 0.00000 0.00174 0.00168 1.99382 A61 1.87150 0.00027 0.00000 -0.00016 -0.00016 1.87134 A62 1.90866 -0.00020 0.00000 -0.00212 -0.00214 1.90652 A63 1.91298 -0.00086 0.00000 0.00129 0.00134 1.91433 A64 1.93007 0.00025 0.00000 0.00331 0.00329 1.93337 A65 1.89218 -0.00068 0.00000 0.00022 0.00018 1.89237 A66 2.00096 0.00071 0.00000 -0.00732 -0.00724 1.99373 A67 1.85946 0.00011 0.00000 0.00062 0.00063 1.86010 A68 1.89202 0.00016 0.00000 0.00348 0.00343 1.89545 A69 1.88346 -0.00061 0.00000 0.00011 0.00010 1.88356 A70 2.01642 0.00505 0.00000 0.00289 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0.00221 0.00223 -2.87885 D123 -0.74763 0.00047 0.00000 0.00042 0.00040 -0.74723 D124 1.27553 -0.00064 0.00000 -0.00138 -0.00135 1.27419 D125 -1.04635 -0.00266 0.00000 0.00115 0.00122 -1.04512 D126 1.15537 0.00192 0.00000 0.00570 0.00565 1.16102 D127 -3.09292 -0.00004 0.00000 0.00359 0.00357 -3.08934 Item Value Threshold Converged? Maximum Force 0.035470 0.000450 NO RMS Force 0.005577 0.000300 NO Maximum Displacement 0.134361 0.001800 NO RMS Displacement 0.025909 0.001200 NO Predicted change in Energy=-9.253192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 10:16:05 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 0.037157 -3.290002 -0.216536 2 6 0 1.341459 -3.144209 0.385806 3 6 0 2.030801 -1.889142 0.301685 4 6 0 1.402229 -0.772372 -0.365040 5 6 0 0.241828 -1.009596 -1.192180 6 6 0 -0.435775 -2.272034 -1.124958 7 1 0 1.735799 -3.927709 1.007063 8 1 0 2.936740 -1.739826 0.860796 9 1 0 -0.195938 -0.196851 -1.742438 10 1 0 -1.377227 -2.400287 -1.627092 11 6 0 -0.909904 -4.279267 0.325781 12 1 0 -0.363481 -5.077244 0.895502 13 1 0 -1.474388 -4.788218 -0.500051 14 6 0 -1.921450 -3.599749 1.251663 15 1 0 -2.697260 -3.096084 0.615951 16 1 0 -2.442295 -4.405503 1.833103 17 6 0 -1.336727 -2.588256 2.224393 18 1 0 -0.228717 -2.735551 2.319526 19 1 0 -1.777480 -2.765904 3.241378 20 6 0 -1.625944 -1.156210 1.814512 21 1 0 -1.338504 -1.002613 0.737908 22 1 0 -2.734831 -0.989291 1.883740 23 6 0 1.702282 0.603483 0.071521 24 1 0 1.717536 1.307189 -0.802099 25 1 0 2.706582 0.659733 0.567039 26 6 0 0.619164 1.070569 1.048896 27 1 0 0.854402 2.124933 1.348988 28 1 0 -0.361207 1.091440 0.502461 29 6 0 0.491973 0.212604 2.294629 30 1 0 1.062631 -0.746154 2.177426 31 1 0 0.962367 0.762608 3.154204 32 6 0 -0.936965 -0.118882 2.678784 33 1 0 -0.937535 -0.478158 3.742890 34 1 0 -1.543372 0.825557 2.649431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444049 0.000000 3 C 2.491100 1.434385 0.000000 4 C 2.867741 2.488589 1.444577 0.000000 5 C 2.488780 2.873291 2.491116 1.444633 0.000000 6 C 1.444006 2.490313 2.875050 2.490927 1.434369 7 H 2.188435 1.074865 2.177232 3.456890 3.947658 8 H 3.459952 2.177803 1.075000 2.189376 3.465616 9 H 3.456919 3.947142 3.464195 2.186912 1.074698 10 H 2.186719 3.463587 3.949190 3.459517 2.178189 11 C 1.472983 2.522022 3.789594 4.256936 3.784368 12 H 2.142749 2.627401 4.031030 4.820646 4.612004 13 H 2.147044 3.378831 4.618849 4.941677 4.207425 14 C 2.467325 3.406435 4.410093 4.653454 4.166657 15 H 2.864904 4.045558 4.889789 4.813293 4.032494 16 H 3.404856 4.242915 5.355922 5.728162 5.281008 17 C 2.887583 3.295780 3.940281 4.183836 4.081296 18 H 2.609543 2.524228 3.145396 3.704181 3.941118 19 H 3.940147 4.245608 4.890145 5.204899 5.178674 20 C 3.382917 3.846924 4.024627 3.750682 3.542636 21 H 2.834705 3.448566 3.511188 2.963296 2.494542 22 H 4.169934 4.848053 5.101361 4.713739 4.280444 23 C 4.244390 3.778117 2.524694 1.474311 2.516324 24 H 4.929576 4.622499 3.396028 2.148257 2.774413 25 H 4.831173 4.045539 2.650256 2.149659 3.457821 26 C 4.577623 4.327326 3.363173 2.451293 3.080891 27 H 5.695636 5.378550 4.312025 3.410628 4.081428 28 H 4.457879 4.566553 3.826995 2.708516 2.765830 29 C 4.333711 3.953913 3.279810 2.978688 3.703266 30 H 3.640578 3.006379 2.400454 2.565180 3.478126 31 H 5.351779 4.803223 4.038588 3.864546 4.748782 32 C 4.403157 4.427366 4.194289 3.894065 4.143342 33 H 4.953135 4.855065 4.758549 4.736681 5.101788 34 H 5.258295 5.404192 5.065197 4.507436 4.616568 6 7 8 9 10 6 C 0.000000 7 H 3.464463 0.000000 8 H 3.949724 2.500097 0.000000 9 H 2.178345 5.021021 4.355602 0.000000 10 H 1.074672 4.354620 5.023555 2.502773 0.000000 11 C 2.521592 2.754538 4.640223 4.631781 2.750031 12 H 3.457844 2.396008 4.693721 5.550228 3.815398 13 H 2.792921 3.649269 5.531965 4.925303 2.642324 14 C 3.101351 3.680062 5.216713 4.849921 3.165773 15 H 2.970544 4.527315 5.800115 4.497128 2.694042 16 H 4.162684 4.285685 6.081548 5.961825 4.138625 17 C 3.482795 3.566012 4.565277 4.770321 3.856282 18 H 3.481693 2.646341 3.624842 4.790158 4.123987 19 H 4.594450 4.322625 5.379952 5.825781 4.898559 20 C 3.361852 4.431083 4.697688 3.951858 3.668001 21 H 2.428295 4.252054 4.340080 2.847249 2.747402 22 H 3.997919 5.421199 5.811750 4.497011 4.019944 23 C 3.777757 4.626885 2.763683 2.744853 4.625072 24 H 4.189490 5.538732 3.679127 2.609168 4.899342 25 H 4.618714 4.709636 2.428405 3.806841 5.554766 26 C 4.124504 5.121660 3.647583 3.172111 4.815945 27 H 5.207521 6.126030 4.417107 4.006346 5.857886 28 H 3.737247 5.462958 4.361299 2.593565 4.214197 29 C 4.327553 4.510778 3.441620 4.115675 5.069616 30 H 3.934370 3.456182 2.496634 4.153439 4.812839 31 H 5.429095 5.216079 3.926837 5.122434 6.191800 32 C 4.399512 4.944237 4.575820 4.483570 4.892771 33 H 5.212072 5.150812 4.990820 5.542375 5.720543 34 H 5.006781 6.003655 5.463681 4.706316 5.359321 11 12 13 14 15 11 C 0.000000 12 H 1.122465 0.000000 13 H 1.122351 1.806991 0.000000 14 C 1.530433 2.176491 2.163522 0.000000 15 H 2.163044 3.074032 2.367318 1.122359 0.000000 16 H 2.153178 2.377352 2.554785 1.121870 1.805836 17 C 2.578065 2.984665 3.504480 1.520270 2.167031 18 H 2.611913 2.743999 3.703397 2.180026 3.020903 19 H 3.397596 3.583968 4.263791 2.162173 2.801407 20 C 3.533060 4.220534 4.309484 2.524877 2.519400 21 H 3.330166 4.192628 3.985199 2.710882 2.498742 22 H 4.072043 4.828176 4.658651 2.806350 2.459122 23 C 5.543412 6.100573 6.283977 5.673740 5.774008 24 H 6.275671 6.926288 6.887205 6.445013 6.394537 25 H 6.126247 6.515066 6.949774 6.326972 6.581038 26 C 5.610854 6.227739 6.411520 5.320498 5.342949 27 H 6.721124 7.318487 7.525547 6.362924 6.356938 28 H 5.401553 6.181194 6.067502 5.000292 4.796393 29 C 5.100836 5.538218 6.056817 4.631028 4.892503 30 H 4.449985 4.736609 5.472077 4.231404 4.700761 31 H 6.076666 6.400272 7.078348 5.564729 5.892800 32 C 4.779765 5.300409 5.674197 3.888742 4.027114 33 H 5.111342 5.439554 6.071851 4.113226 4.441612 34 H 5.644454 6.269887 6.437272 4.656182 4.565717 16 17 18 19 20 16 H 0.000000 17 C 2.162816 0.000000 18 H 2.815186 1.121799 0.000000 19 H 2.261305 1.122533 1.802609 0.000000 20 C 3.350325 1.517367 2.168318 2.156391 0.000000 21 H 3.741319 2.173454 2.595422 3.093421 1.124851 22 H 3.429088 2.151145 3.085440 2.432294 1.123514 23 C 6.735773 4.904858 4.464464 5.788740 4.148690 24 H 7.542104 5.801954 5.465912 6.719742 4.908549 25 H 7.332835 5.444686 4.818210 6.244509 4.860517 26 C 6.322569 4.312111 4.101214 5.026869 3.253494 27 H 7.331383 5.270819 5.073401 5.867558 4.139412 28 H 6.026435 4.178140 4.238531 4.938279 2.893609 29 C 5.490888 3.345728 3.035068 3.862417 2.567049 30 H 5.078769 3.025304 2.376021 3.643846 2.743773 31 H 6.328222 4.168773 3.788467 4.468194 3.489411 32 C 4.621289 2.542457 2.734527 2.833673 1.515819 33 H 4.619050 2.630152 2.761198 2.488132 2.156920 34 H 5.370144 3.446372 3.810335 3.647438 2.152048 21 22 23 24 25 21 H 0.000000 22 H 1.806333 0.000000 23 C 3.502855 5.050648 0.000000 24 H 4.128703 5.684288 1.121893 0.000000 25 H 4.376678 5.836263 1.121304 1.808853 0.000000 26 C 2.868320 4.023590 1.531854 2.165316 2.181349 27 H 3.868307 4.781939 2.160008 2.457820 2.487735 28 H 2.322844 3.445500 2.163746 2.463655 3.098689 29 C 2.692727 3.467802 2.561219 3.505687 2.844114 30 H 2.811304 3.816554 2.581765 3.677320 2.696746 31 H 3.774717 4.283982 3.174229 4.064379 3.121905 32 C 2.170072 2.149890 3.779584 4.603976 4.282656 33 H 3.076645 2.635899 4.649466 5.558218 4.965926 34 H 2.652941 2.302071 4.150808 4.772688 4.735606 26 27 28 29 30 26 C 0.000000 27 H 1.121194 0.000000 28 H 1.122566 1.806217 0.000000 29 C 1.517936 2.163930 2.170745 0.000000 30 H 2.184199 2.995465 2.865236 1.121876 0.000000 31 H 2.155214 2.264154 2.981898 1.123674 1.800142 32 C 2.548110 3.164184 2.555926 1.516352 2.154812 33 H 3.475553 3.964580 3.646392 2.148978 2.554049 34 H 2.701538 3.021399 2.465296 2.155047 3.079662 31 32 33 34 31 H 0.000000 32 C 2.147210 0.000000 33 H 2.344286 1.123121 0.000000 34 H 2.556851 1.122745 1.806202 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): 0.9587952 0.6864148 0.4982607 Leave Link 202 at Wed May 5 10:16:05 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 Wed May 5 10:16:05 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= 441.562027230 ECS= 5.543452173 EG= 0.608166400 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 447.713645803 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 523.7216750455 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 Wed May 5 10:16:05 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Wed May 5 10:16:05 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 10:16:05 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 Wed May 5 10:16:06 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= 0.575654455644781E-02 DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.575654455644781E-02 IErMin= 1 ErrMin= 2.82D-03 ErrMax= 2.82D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.91D-04 MaxDP=7.00D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.268492186398817E-02 Delta-E= -0.003071622692 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.268492186398817E-02 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.407D+00 0.141D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.403D+00 0.140D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=3.79D-04 MaxDP=4.16D-03 DE=-3.07D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.220360815637832E-02 Delta-E= -0.000481313708 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.220360815637832E-02 IErMin= 3 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: 0.167D+00-0.677D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.167D+00-0.675D+00 0.151D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.23D-03 DE=-4.81D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.217852560842857E-02 Delta-E= -0.000025082548 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.217852560842857E-02 IErMin= 4 ErrMin= 5.51D-05 ErrMax= 5.51D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 3.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-01 0.319D+00-0.812D+00 0.157D+01 Coeff: -0.766D-01 0.319D+00-0.812D+00 0.157D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=2.74D-04 DE=-2.51D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.217752761921020E-02 Delta-E= -0.000000997989 Rises=F Damp=F DIIS: error= 8.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.217752761921020E-02 IErMin= 5 ErrMin= 8.16D-06 ErrMax= 8.16D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-01-0.882D-01 0.229D+00-0.548D+00 0.139D+01 Coeff: 0.212D-01-0.882D-01 0.229D+00-0.548D+00 0.139D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=4.43D-05 DE=-9.98D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.217749743364948E-02 Delta-E= -0.000000030186 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.217749743364948E-02 IErMin= 6 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 4.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.210D-01-0.542D-01 0.138D+00-0.495D+00 0.140D+01 Coeff: -0.508D-02 0.210D-01-0.542D-01 0.138D+00-0.495D+00 0.140D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=1.02D-05 DE=-3.02D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.217749594457928E-02 Delta-E= -0.000000001489 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.217749594457928E-02 IErMin= 7 ErrMin= 4.26D-07 ErrMax= 4.26D-07 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-03-0.232D-02 0.587D-02-0.157D-01 0.751D-01-0.379D+00 Coeff-Com: 0.132D+01 Coeff: 0.573D-03-0.232D-02 0.587D-02-0.157D-01 0.751D-01-0.379D+00 Coeff: 0.132D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=3.46D-06 DE=-1.49D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.217749579030624E-02 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.217749579030624E-02 IErMin= 8 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.120D-02 0.318D-02-0.760D-02 0.172D-01 0.287D-01 Coeff-Com: -0.633D+00 0.159D+01 Coeff: 0.286D-03-0.120D-02 0.318D-02-0.760D-02 0.172D-01 0.287D-01 Coeff: -0.633D+00 0.159D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=2.74D-06 DE=-1.54D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.217749573232595E-02 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.217749573232595E-02 IErMin= 9 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 4.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-03 0.120D-02-0.306D-02 0.734D-02-0.236D-01 0.667D-01 Coeff-Com: -0.801D-02-0.826D+00 0.179D+01 Coeff: -0.289D-03 0.120D-02-0.306D-02 0.734D-02-0.236D-01 0.667D-01 Coeff: -0.801D-02-0.826D+00 0.179D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=2.10D-06 DE=-5.80D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.217749571061177E-02 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.217749571061177E-02 IErMin=10 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-04-0.143D-03 0.348D-03-0.860D-03 0.292D-02-0.102D-01 Coeff-Com: 0.442D-01 0.387D-01-0.506D+00 0.143D+01 Coeff: 0.353D-04-0.143D-03 0.348D-03-0.860D-03 0.292D-02-0.102D-01 Coeff: 0.442D-01 0.387D-01-0.506D+00 0.143D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=6.53D-07 DE=-2.17D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.217749570936121E-02 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.98D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.217749570936121E-02 IErMin=11 ErrMin= 7.98D-09 ErrMax= 7.98D-09 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 1.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-05-0.156D-04 0.385D-04-0.760D-04 0.324D-03-0.167D-02 Coeff-Com: 0.346D-02 0.601D-02 0.380D-02-0.293D+00 0.128D+01 Coeff: 0.373D-05-0.156D-04 0.385D-04-0.760D-04 0.324D-03-0.167D-02 Coeff: 0.346D-02 0.601D-02 0.380D-02-0.293D+00 0.128D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.59D-07 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.217749571004333E-02 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.04D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.217749570936121E-02 IErMin=12 ErrMin= 3.04D-09 ErrMax= 3.04D-09 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 2.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-07-0.325D-06 0.160D-05-0.101D-04 0.826D-05 0.220D-03 Coeff-Com: -0.186D-02 0.505D-02-0.520D-02 0.440D-01-0.359D+00 0.132D+01 Coeff: 0.836D-07-0.325D-06 0.160D-05-0.101D-04 0.826D-05 0.220D-03 Coeff: -0.186D-02 0.505D-02-0.520D-02 0.440D-01-0.359D+00 0.132D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=2.25D-09 MaxDP=2.85D-08 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.25D-09 MaxDP=2.85D-08 DE= 6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.217749571004E-02 A.U. after 13 cycles Convg = 0.2247D-08 -V/T = 1.0000 KE=-5.224949249513D+01 PE=-9.439515318145D+02 EE= 4.724815267598D+02 Leave Link 502 at Wed May 5 10:16:06 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 Wed May 5 10:16:06 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 Wed May 5 10:16:06 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 Wed May 5 10:16:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.96199867D-01 1.12398123D-01 2.69221108D-01 Cartesian Forces: Max 0.062964508 RMS 0.016490436 Leave Link 716 at Wed May 5 10:16:06 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Wed May 5 10:16:06 2010, MaxMem= 117964800 cpu: 0.0 (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 198.6016021090 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 Wed May 5 10:16:06 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 9.287D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 10:16:07 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 10:16:07 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. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -231.016069891117 Leave Link 401 at Wed May 5 10:16:09 2010, MaxMem= 117964800 cpu: 0.9 (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 Wed May 5 10:16:10 2010, MaxMem= 117964800 cpu: 1.3 (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 -0.000161 CU -0.001563 UV -0.000569 TOTAL -230.589825 ITN= 1 MaxIt= 64 E= -230.5875319487 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5899799921 DE=-2.45D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5902620440 DE=-2.82D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5903496914 DE=-8.76D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5903645895 DE=-1.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5903687252 DE=-4.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5903697124 DE=-9.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5903699616 DE=-2.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5903700461 DE=-8.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5903700773 DE=-3.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5903700893 DE=-1.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5903700940 DE=-4.73D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7429902840 ( 1) 0.9199014 ( 17)-0.1513893 ( 3)-0.1112299 ( 7) 0.1065472 ( 14)-0.0989891 ( 31)-0.0988840 ( 6) 0.0986121 ( 11)-0.0958011 ( 20)-0.0938808 ( 22)-0.0934160 ( 36) 0.0913190 ( 64)-0.0902739 ( 52)-0.0879268 ( 47)-0.0876808 ( 101)-0.0452465 ( 60)-0.0432125 ( 29)-0.0421840 ( 67) 0.0418810 ( 69)-0.0388158 ( 40)-0.0365486 ( 42)-0.0295519 ( 59) 0.0268826 ( 105) 0.0251573 ( 58) 0.0251300 ( 78) 0.0242503 ( 125)-0.0237307 ( 142)-0.0232388 ( 123)-0.0230704 ( 53) 0.0160768 ( 51)-0.0139128 ( 70) 0.0132444 ( 163) 0.0126949 ( 151)-0.0119977 ( 84) 0.0117350 ( 166) 0.0116034 ( 149)-0.0115989 ( 168) 0.0114247 ( 98) 0.0111535 ( 135) 0.0107417 ( 39) 0.0107383 ( 77)-0.0106319 ( 171) 0.0103143 ( 57) 0.0103131 ( 133) 0.0099056 ( 162) 0.0098144 ( 158) 0.0097168 ( 110) 0.0097076 ( 145) 0.0096558 ( 131) 0.0092645 ( 129) 0.0091307 ( ( 2) EIGENVALUE -230.5903700959 ( 5) 0.4409284 ( 4) 0.4378845 ( 2) 0.4292114 ( 9)-0.4211642 ( 24) 0.2170613 ( 30) 0.1862677 ( 25)-0.1529593 ( 49) 0.1464526 ( 21) 0.1398093 ( 34)-0.1382893 ( 12) 0.1376249 ( 19)-0.1024944 ( 45) 0.0935928 ( 61) 0.0670521 ( 79)-0.0638896 ( 99)-0.0630091 ( 81)-0.0618960 ( 76) 0.0588624 ( 112)-0.0561013 ( 96)-0.0557678 ( 90)-0.0554449 ( 95)-0.0480302 ( 38)-0.0406318 ( 150) 0.0403487 ( 54) 0.0337617 ( 94)-0.0333207 ( 87)-0.0327244 ( 127) 0.0322817 ( 143)-0.0303403 ( 88)-0.0295209 ( 118) 0.0290702 ( 92)-0.0285885 ( 148)-0.0283265 ( 15)-0.0257878 ( 154) 0.0220860 ( 33) 0.0215873 ( 164)-0.0215125 ( 141) 0.0213666 ( 85)-0.0175437 ( 124) 0.0162217 ( 156)-0.0151961 ( 108)-0.0140846 ( 66)-0.0120312 ( 106)-0.0110860 ( 139)-0.0097883 ( 74) 0.0097118 ( 137)-0.0096871 ( 120)-0.0095648 ( 72)-0.0093400 ( 152) 0.0092841 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.183521D+01 2 0.255145D-06 0.143951D+01 3 -0.770347D-06 0.508578D-06 0.142046D+01 4 -0.898862D-06 -0.884211D-06 0.308677D-06 0.587193D+00 5 0.996786D-06 0.664194D-06 0.191570D-06 -0.160909D-05 0.577387D+00 6 -0.244888D-06 -0.484792D-06 -0.125733D-05 0.274722D-06 0.180908D-05 6 6 0.140240D+00 MCSCF converged. Leave Link 510 at Wed May 5 10:16:45 2010, MaxMem= 117964800 cpu: 33.8 (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 Wed May 5 10:16:45 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417612 TIMES. Leave Link 702 at Wed May 5 10:16:49 2010, MaxMem= 117964800 cpu: 3.7 (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= 862486 KCalc= 0 KAssym= 615548 1 0 175200 411012 46266 765 2 0 71280 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98928 175374 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Wed May 5 10:17:00 2010, MaxMem= 117964800 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.43272215D-01 8.39670744D-02 2.19674236D-01 Cartesian Forces: Max 0.013016308 RMS 0.002966813 Leave Link 716 at Wed May 5 10:17:00 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 Wed May 5 10:17:00 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= 84.594717344 ECS= 2.154795010 EG= 0.211141433 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.960653788 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2450756224 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 Wed May 5 10:17:01 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 Wed May 5 10:17:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 10:17:01 2010, MaxMem= 117964800 cpu: 0.0 (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 Wed May 5 10:17:01 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= 0.710423520144445E-01 DIIS: error= 2.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.710423520144445E-01 IErMin= 1 ErrMin= 2.68D-03 ErrMax= 2.68D-03 EMaxC= 1.00D-01 BMatC= 7.82D-04 BMatP= 7.82D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.47D-03 MaxDP=7.07D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.688381917473322E-01 Delta-E= -0.002204160267 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.688381917473322E-01 IErMin= 2 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 7.80D-05 BMatP= 7.82D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.392D+00 0.139D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.388D+00 0.139D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=7.92D-04 MaxDP=4.23D-03 DE=-2.20D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.685048051010426E-01 Delta-E= -0.000333386646 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.685048051010426E-01 IErMin= 3 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 7.80D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.194D+00-0.783D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.193D+00-0.781D+00 0.159D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.60D-04 MaxDP=1.37D-03 DE=-3.33D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.684824850987127E-01 Delta-E= -0.000022320002 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.684824850987127E-01 IErMin= 4 ErrMin= 4.70D-05 ErrMax= 4.70D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 3.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-01 0.398D+00-0.922D+00 0.162D+01 Coeff: -0.964D-01 0.398D+00-0.922D+00 0.162D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=2.87D-04 DE=-2.23D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.684815788711575E-01 Delta-E= -0.000000906228 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.684815788711575E-01 IErMin= 5 ErrMin= 3.62D-06 ErrMax= 3.62D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-01-0.105D+00 0.245D+00-0.487D+00 0.132D+01 Coeff: 0.255D-01-0.105D+00 0.245D+00-0.487D+00 0.132D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=2.32D-05 DE=-9.06D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.684815682267441E-01 Delta-E= -0.000000010644 Rises=F Damp=F DIIS: error= 9.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.684815682267441E-01 IErMin= 6 ErrMin= 9.54D-07 ErrMax= 9.54D-07 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-02 0.367D-01-0.853D-01 0.176D+00-0.615D+00 0.150D+01 Coeff: -0.900D-02 0.367D-01-0.853D-01 0.176D+00-0.615D+00 0.150D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=7.85D-06 DE=-1.06D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.684815673981944E-01 Delta-E= -0.000000000829 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.684815673981944E-01 IErMin= 7 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 9.32D-12 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-02-0.152D-01 0.353D-01-0.732D-01 0.274D+00-0.851D+00 Coeff-Com: 0.163D+01 Coeff: 0.376D-02-0.152D-01 0.353D-01-0.732D-01 0.274D+00-0.851D+00 Coeff: 0.163D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=6.23D-07 MaxDP=3.95D-06 DE=-8.29D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.684815672958905E-01 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.684815672958905E-01 IErMin= 8 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 9.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.584D-02-0.134D-01 0.280D-01-0.111D+00 0.386D+00 Coeff-Com: -0.986D+00 0.169D+01 Coeff: -0.145D-02 0.584D-02-0.134D-01 0.280D-01-0.111D+00 0.386D+00 Coeff: -0.986D+00 0.169D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=1.79D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.684815672754269E-01 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.684815672754269E-01 IErMin= 9 ErrMin= 6.92D-08 ErrMax= 6.92D-08 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03-0.717D-03 0.154D-02-0.334D-02 0.189D-01-0.895D-01 Coeff-Com: 0.350D+00-0.123D+01 0.195D+01 Coeff: 0.188D-03-0.717D-03 0.154D-02-0.334D-02 0.189D-01-0.895D-01 Coeff: 0.350D+00-0.123D+01 0.195D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.12D-06 DE=-2.05D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.684815672697141E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.684815672697141E-01 IErMin=10 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 3.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.435D-03 0.103D-02-0.209D-02 0.606D-02-0.142D-01 Coeff-Com: 0.603D-02 0.170D+00-0.650D+00 0.148D+01 Coeff: 0.105D-03-0.435D-03 0.103D-02-0.209D-02 0.606D-02-0.142D-01 Coeff: 0.603D-02 0.170D+00-0.650D+00 0.148D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=5.95D-08 MaxDP=3.59D-07 DE=-5.71D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.684815672692736E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.97D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.684815672692736E-01 IErMin=11 ErrMin= 3.97D-09 ErrMax= 3.97D-09 EMaxC= 1.00D-01 BMatC= 1.87D-15 BMatP= 2.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-04 0.141D-03-0.330D-03 0.669D-03-0.217D-02 0.633D-02 Coeff-Com: -0.104D-01-0.215D-01 0.166D+00-0.600D+00 0.146D+01 Coeff: -0.343D-04 0.141D-03-0.330D-03 0.669D-03-0.217D-02 0.633D-02 Coeff: -0.104D-01-0.215D-01 0.166D+00-0.600D+00 0.146D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=6.32D-08 DE=-4.41D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=9.12D-09 MaxDP=6.32D-08 DE=-4.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.684815672693E-01 A.U. after 12 cycles Convg = 0.9123D-08 -V/T = 1.0037 KE=-1.865987021718D+01 PE=-1.972108442348D+02 EE= 9.769412039683D+01 Leave Link 502 at Wed May 5 10:17:01 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 Wed May 5 10:17:01 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 Wed May 5 10:17:01 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 Wed May 5 10:17:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.54393195D-01 9.25035763D-02 2.37196139D-01 Cartesian Forces: Max 0.076478828 RMS 0.018834218 Leave Link 716 at Wed May 5 10:17:01 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.068481567269 ONIOM: gridpoint 2 method: high system: model energy: -230.590370095939 ONIOM: gridpoint 3 method: low system: real energy: 0.002177495710 ONIOM: extrapolated energy = -230.656674167499 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-1.85078887D-01 1.03861621D-01 2.51699205D-01 ONIOM: Dipole moment (Debye): X= -0.4704 Y= 0.2640 Z= 0.6398 Tot= 0.8368 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 10:17:02 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.85078887D-01 1.03861621D-01 2.51699205D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000754660 -0.000910620 0.001713415 2 6 -0.001007164 -0.000062308 -0.000800866 3 6 -0.000501688 0.000172955 -0.000624754 4 6 0.000425176 0.002566052 0.001520779 5 6 0.000260822 -0.001148189 -0.000473089 6 6 0.000858450 -0.000134257 -0.000411186 7 1 -0.000299626 0.000261688 -0.000630734 8 1 -0.000468572 -0.000002064 -0.000693372 9 1 0.000528396 -0.000485532 0.000143613 10 1 0.000679938 -0.000226926 0.000133510 11 6 0.002023282 0.005245825 0.000523723 12 1 0.000427631 0.000264133 0.000067154 13 1 0.000074524 -0.000343902 -0.000519811 14 6 -0.000008360 -0.000524596 -0.000889053 15 1 -0.000180527 -0.000002435 -0.000099021 16 1 -0.000177734 -0.000284639 -0.000109802 17 6 0.000715684 -0.000284383 0.000426757 18 1 0.000250845 -0.000135381 -0.000448728 19 1 0.000126505 0.000070071 0.000322951 20 6 -0.000516262 0.001149453 -0.000942044 21 1 0.000467768 -0.000264579 0.001653845 22 1 -0.000374661 -0.000011209 -0.000353799 23 6 -0.003281804 -0.004393745 0.001361449 24 1 0.000258613 0.000173690 -0.000570247 25 1 0.000035363 -0.000445244 0.000170712 26 6 0.000239796 -0.000232937 -0.001235354 27 1 -0.000036700 0.000366670 -0.000132108 28 1 -0.000026901 -0.000130038 -0.000175875 29 6 0.000772556 -0.000578619 0.000336006 30 1 0.000265964 -0.000285208 -0.000908695 31 1 0.000264488 -0.000115902 0.000157248 32 6 -0.000687482 0.000359642 0.001157267 33 1 -0.000176567 -0.000019727 0.000365335 34 1 -0.000177091 0.000392262 -0.000035226 ------------------------------------------------------------------- Cartesian Forces: Max 0.005245825 RMS 0.000990955 Leave Link 716 at Wed May 5 10:17:02 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 0.000035119 RMS 0.000005830 Search for a local minimum. Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58302D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.62D-07 DEPred=-1.40D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.79D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00248 0.00501 0.00701 0.00798 Eigenvalues --- 0.00915 0.01780 0.01861 0.02052 0.02120 Eigenvalues --- 0.02143 0.02225 0.02391 0.02608 0.02737 Eigenvalues --- 0.02953 0.03268 0.03492 0.03618 0.03880 Eigenvalues --- 0.03991 0.04263 0.04436 0.04595 0.04793 Eigenvalues --- 0.04854 0.05018 0.05079 0.05256 0.05636 Eigenvalues --- 0.05741 0.06046 0.06508 0.06768 0.07120 Eigenvalues --- 0.07814 0.08232 0.08341 0.08404 0.08623 Eigenvalues --- 0.08718 0.08974 0.09015 0.09408 0.09864 Eigenvalues --- 0.10623 0.11085 0.12028 0.12238 0.12430 Eigenvalues --- 0.13299 0.13970 0.14714 0.15309 0.15691 Eigenvalues --- 0.15871 0.16963 0.17314 0.19629 0.20103 Eigenvalues --- 0.21737 0.23831 0.27283 0.28305 0.29021 Eigenvalues --- 0.29194 0.29694 0.30144 0.31079 0.31219 Eigenvalues --- 0.31244 0.31263 0.31311 0.31320 0.31328 Eigenvalues --- 0.31340 0.31359 0.31382 0.31408 0.31445 Eigenvalues --- 0.31732 0.32006 0.33549 0.36288 0.36466 Eigenvalues --- 0.36489 0.36502 0.37224 0.37743 0.38863 Eigenvalues --- 0.39473 0.42541 0.44350 0.45700 0.47764 Eigenvalues --- 0.54372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.99935845D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19011 0.02813 -0.46646 0.22010 0.02812 Iteration 1 RMS(Cart)= 0.00021106 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.72270 0.00001 -0.00002 0.00001 0.00000 2.72270 R2 2.72484 0.00000 0.00000 0.00001 0.00001 2.72485 R3 2.77505 0.00003 0.00000 0.00005 0.00006 2.77511 R4 5.40804 0.00000 -0.00020 0.00014 -0.00006 5.40798 R5 2.70736 0.00000 0.00001 -0.00001 0.00000 2.70735 R6 2.02967 0.00000 0.00001 0.00000 0.00001 2.02968 R7 2.72819 0.00000 0.00001 -0.00002 -0.00001 2.72818 R8 2.02969 0.00001 0.00002 0.00000 0.00001 2.02971 R9 2.72946 0.00000 0.00002 -0.00003 -0.00001 2.72945 R10 2.77734 0.00001 0.00001 -0.00001 0.00000 2.77734 R11 2.70737 0.00002 0.00003 0.00001 0.00004 2.70741 R12 2.02932 0.00000 0.00001 -0.00001 0.00001 2.02933 R13 8.88033 -0.00001 0.00019 0.00031 0.00050 8.88083 R14 2.02930 0.00000 0.00002 -0.00001 0.00001 2.02931 R15 4.71036 0.00001 0.00022 0.00040 0.00062 4.71098 R16 2.12309 0.00000 -0.00001 -0.00001 -0.00002 2.12308 R17 2.12348 -0.00001 -0.00001 -0.00002 -0.00003 2.12345 R18 2.88775 0.00002 0.00004 0.00000 0.00004 2.88778 R19 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R20 2.12036 0.00000 0.00001 0.00000 0.00000 2.12036 R21 2.87415 0.00004 0.00002 0.00008 0.00010 2.87425 R22 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R23 2.12039 0.00000 0.00000 0.00000 0.00001 2.12040 R24 2.86890 0.00000 0.00000 -0.00001 -0.00001 2.86889 R25 2.12400 0.00001 0.00002 0.00001 0.00003 2.12403 R26 2.12185 0.00000 -0.00003 0.00002 -0.00001 2.12185 R27 2.86570 0.00002 0.00004 0.00004 0.00009 2.86579 R28 2.12261 -0.00002 -0.00004 -0.00002 -0.00006 2.12255 R29 2.12103 -0.00001 0.00000 -0.00003 -0.00002 2.12100 R30 2.89015 0.00000 0.00002 -0.00005 -0.00002 2.89013 R31 2.11922 -0.00001 -0.00003 -0.00001 -0.00004 2.11918 R32 2.12145 0.00000 -0.00001 0.00001 0.00000 2.12145 R33 2.87011 0.00000 -0.00001 0.00004 0.00002 2.87014 R34 2.12211 0.00000 0.00000 0.00000 0.00000 2.12210 R35 2.12183 -0.00001 -0.00003 0.00000 -0.00003 2.12180 R36 2.86748 -0.00001 0.00003 -0.00005 -0.00002 2.86747 R37 2.12159 -0.00001 -0.00004 0.00001 -0.00003 2.12156 R38 2.12170 0.00000 -0.00003 0.00001 -0.00002 2.12168 A1 2.08051 -0.00001 0.00000 -0.00002 -0.00001 2.08050 A2 2.08845 0.00000 0.00006 -0.00002 0.00003 2.08848 A3 1.79731 -0.00001 -0.00011 -0.00021 -0.00032 1.79698 A4 2.09226 0.00001 0.00000 0.00002 0.00002 2.09228 A5 1.66253 0.00001 0.00018 0.00004 0.00022 1.66275 A6 2.08838 0.00001 -0.00003 0.00002 -0.00001 2.08837 A7 2.09340 0.00000 0.00003 0.00000 0.00003 2.09343 A8 2.09226 -0.00001 0.00000 -0.00001 -0.00001 2.09225 A9 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A10 2.09287 0.00000 0.00001 -0.00001 0.00000 2.09287 A11 2.09328 0.00000 0.00001 0.00000 0.00001 2.09329 A12 2.07689 0.00000 0.00000 0.00001 0.00001 2.07690 A13 2.08846 0.00000 -0.00001 -0.00001 -0.00002 2.08844 A14 2.08485 0.00001 0.00007 0.00003 0.00010 2.08494 A15 2.08685 0.00000 -0.00002 0.00001 -0.00001 2.08683 A16 2.09031 0.00000 0.00000 0.00002 0.00003 2.09034 A17 1.31394 -0.00001 -0.00014 -0.00016 -0.00030 1.31364 A18 2.09416 0.00000 0.00001 -0.00001 0.00000 2.09416 A19 1.69365 0.00001 0.00006 0.00009 0.00016 1.69381 A20 1.56185 0.00000 0.00003 0.00018 0.00020 1.56205 A21 2.08516 0.00000 -0.00002 0.00000 -0.00002 2.08513 A22 2.09091 0.00000 -0.00001 0.00001 0.00001 2.09092 A23 2.09431 0.00000 -0.00002 -0.00001 -0.00003 2.09428 A24 1.32427 -0.00001 -0.00019 -0.00012 -0.00031 1.32396 A25 1.68311 0.00001 0.00010 0.00022 0.00032 1.68343 A26 1.92496 0.00001 0.00002 0.00004 0.00005 1.92501 A27 1.93437 0.00001 -0.00002 0.00005 0.00003 1.93440 A28 1.93668 -0.00002 -0.00006 -0.00008 -0.00013 1.93654 A29 1.86935 0.00000 -0.00001 0.00003 0.00003 1.86938 A30 1.90395 0.00000 0.00004 -0.00001 0.00003 1.90399 A31 1.89286 0.00000 0.00003 -0.00003 0.00000 1.89286 A32 1.89311 -0.00001 0.00000 -0.00007 -0.00007 1.89304 A33 1.87856 0.00000 0.00001 -0.00002 -0.00001 1.87855 A34 2.00046 0.00000 0.00008 0.00001 0.00009 2.00055 A35 1.86916 0.00000 -0.00002 0.00001 -0.00001 1.86916 A36 1.91155 0.00000 -0.00004 0.00004 0.00000 1.91155 A37 1.90643 0.00000 -0.00004 0.00003 0.00000 1.90643 A38 1.91944 0.00000 -0.00001 0.00005 0.00004 1.91948 A39 1.90735 0.00000 -0.00002 0.00001 -0.00001 1.90734 A40 1.95722 0.00001 0.00004 0.00002 0.00006 1.95728 A41 1.86739 0.00000 -0.00001 -0.00003 -0.00004 1.86735 A42 1.90970 0.00000 0.00003 -0.00004 -0.00001 1.90969 A43 1.90045 0.00000 -0.00003 -0.00002 -0.00005 1.90040 A44 1.90414 0.00000 0.00013 -0.00001 0.00013 1.90427 A45 1.89484 0.00000 -0.00002 -0.00003 -0.00005 1.89479 A46 1.98380 0.00001 0.00001 0.00004 0.00005 1.98385 A47 1.87124 0.00000 0.00001 0.00001 0.00002 1.87126 A48 1.90836 0.00000 -0.00014 0.00000 -0.00014 1.90821 A49 1.89816 0.00000 0.00000 -0.00002 -0.00001 1.89814 A50 1.92238 0.00001 -0.00009 -0.00003 -0.00012 1.92226 A51 2.43012 0.00001 -0.00013 -0.00005 -0.00018 2.42995 A52 1.93610 0.00000 0.00002 0.00001 0.00003 1.93613 A53 1.93428 0.00000 -0.00001 0.00003 0.00002 1.93430 A54 1.91399 -0.00001 -0.00010 -0.00004 -0.00014 1.91385 A55 1.87405 0.00000 0.00000 0.00004 0.00003 1.87408 A56 1.89468 0.00000 0.00009 -0.00003 0.00006 1.89474 A57 1.90987 0.00000 0.00000 0.00000 0.00001 1.90987 A58 1.88879 0.00000 0.00011 -0.00004 0.00006 1.88886 A59 1.89052 0.00000 0.00002 -0.00006 -0.00005 1.89047 A60 1.98311 0.00000 -0.00008 0.00003 -0.00004 1.98307 A61 1.87069 0.00000 -0.00002 0.00000 -0.00003 1.87066 A62 1.91001 -0.00001 -0.00001 0.00002 0.00001 1.91002 A63 1.91720 0.00001 -0.00001 0.00005 0.00004 1.91725 A64 1.92431 0.00001 0.00002 0.00007 0.00009 1.92440 A65 1.89911 0.00000 -0.00003 0.00003 -0.00001 1.89911 A66 1.98432 0.00000 -0.00001 0.00000 -0.00001 1.98430 A67 1.86365 0.00000 0.00000 -0.00002 -0.00001 1.86363 A68 1.89549 -0.00001 -0.00006 -0.00005 -0.00011 1.89537 A69 1.89293 0.00000 0.00009 -0.00004 0.00005 1.89299 A70 1.99461 0.00000 -0.00009 0.00003 -0.00007 1.99454 A71 1.90443 0.00000 0.00004 0.00002 0.00006 1.90450 A72 1.89710 0.00000 0.00001 0.00000 0.00002 1.89711 A73 1.89479 0.00000 0.00002 -0.00004 -0.00001 1.89478 A74 1.89889 0.00000 0.00003 -0.00005 -0.00002 1.89887 A75 1.87014 0.00000 -0.00001 0.00003 0.00003 1.87017 A76 1.01425 0.00001 -0.00002 -0.00005 -0.00007 1.01419 D1 0.25459 0.00000 0.00025 -0.00007 0.00018 0.25477 D2 -3.03200 0.00000 0.00030 -0.00002 0.00028 -3.03172 D3 -2.66317 0.00000 -0.00003 0.00001 -0.00001 -2.66318 D4 0.33343 0.00000 0.00002 0.00007 0.00008 0.33351 D5 -0.85061 0.00000 0.00014 -0.00008 0.00006 -0.85055 D6 2.14599 0.00000 0.00019 -0.00003 0.00016 2.14615 D7 -0.27251 0.00000 -0.00026 0.00001 -0.00025 -0.27276 D8 3.04030 0.00000 0.00004 0.00000 0.00004 3.04034 D9 2.64475 0.00000 0.00003 -0.00009 -0.00005 2.64470 D10 -0.32562 0.00000 0.00033 -0.00010 0.00024 -0.32539 D11 -0.34108 0.00000 -0.00021 -0.00012 -0.00033 -0.34141 D12 -2.40823 -0.00001 -0.00020 -0.00022 -0.00042 -2.40865 D13 1.77078 0.00000 -0.00019 -0.00016 -0.00035 1.77043 D14 3.02587 0.00000 -0.00049 -0.00003 -0.00053 3.02534 D15 0.95871 -0.00001 -0.00049 -0.00012 -0.00061 0.95810 D16 -1.14546 -0.00001 -0.00047 -0.00007 -0.00054 -1.14600 D17 -2.22908 0.00001 -0.00021 0.00011 -0.00010 -2.22918 D18 1.98695 0.00000 -0.00020 0.00002 -0.00019 1.98676 D19 -0.11722 0.00000 -0.00019 0.00007 -0.00011 -0.11734 D20 -1.34532 0.00000 -0.00026 0.00005 -0.00021 -1.34554 D21 0.78544 0.00000 -0.00017 -0.00002 -0.00019 0.78525 D22 0.02514 0.00000 -0.00009 0.00006 -0.00002 0.02512 D23 2.99538 0.00000 0.00001 0.00002 0.00004 2.99542 D24 -2.97155 0.00000 -0.00013 0.00001 -0.00013 -2.97168 D25 -0.00131 0.00000 -0.00004 -0.00003 -0.00007 -0.00138 D26 -0.28624 0.00000 -0.00007 0.00001 -0.00007 -0.28631 D27 2.58086 0.00001 0.00019 0.00011 0.00030 2.58116 D28 3.02675 0.00000 -0.00017 0.00005 -0.00012 3.02662 D29 -0.38934 0.00001 0.00009 0.00015 0.00024 -0.38910 D30 0.26826 0.00000 0.00007 -0.00007 -0.00001 0.26825 D31 -3.03825 0.00000 0.00001 0.00006 0.00007 -3.03819 D32 1.83571 0.00000 0.00007 -0.00005 0.00001 1.83573 D33 -2.59942 -0.00001 -0.00018 -0.00017 -0.00035 -2.59976 D34 0.37726 -0.00001 -0.00024 -0.00004 -0.00028 0.37698 D35 -1.03196 0.00000 -0.00018 -0.00015 -0.00033 -1.03229 D36 2.50252 0.00000 -0.00017 0.00019 0.00001 2.50254 D37 0.42244 0.00000 -0.00017 0.00011 -0.00006 0.42238 D38 -1.68799 0.00000 -0.00011 0.00012 0.00002 -1.68798 D39 -0.91482 0.00001 0.00008 0.00028 0.00036 -0.91445 D40 -2.99490 0.00000 0.00008 0.00021 0.00029 -2.99461 D41 1.17785 0.00001 0.00014 0.00022 0.00036 1.17821 D42 0.01079 0.00000 0.00009 0.00007 0.00016 0.01095 D43 2.98083 0.00000 -0.00021 0.00008 -0.00012 2.98071 D44 1.42185 -0.00001 -0.00021 -0.00011 -0.00033 1.42152 D45 -2.96551 0.00000 0.00015 -0.00007 0.00009 -2.96542 D46 0.00453 0.00000 -0.00015 -0.00005 -0.00020 0.00433 D47 -1.55445 -0.00001 -0.00015 -0.00025 -0.00040 -1.55486 D48 -1.33384 0.00001 0.00022 0.00020 0.00042 -1.33342 D49 1.63620 0.00001 -0.00008 0.00021 0.00013 1.63633 D50 0.07722 0.00000 -0.00009 0.00001 -0.00007 0.07715 D51 -1.04265 0.00000 0.00012 0.00001 0.00013 -1.04252 D52 1.03066 0.00000 0.00008 -0.00001 0.00008 1.03074 D53 3.12795 0.00000 0.00010 0.00001 0.00011 3.12807 D54 -2.44933 0.00000 -0.00049 -0.00009 -0.00058 -2.44991 D55 1.75051 0.00000 -0.00045 -0.00003 -0.00048 1.75003 D56 1.31886 0.00000 0.00034 -0.00008 0.00026 1.31912 D57 -2.94754 0.00000 0.00033 -0.00012 0.00021 -2.94733 D58 -0.82307 0.00000 0.00034 -0.00009 0.00025 -0.82283 D59 -2.84013 0.00000 0.00035 -0.00009 0.00026 -2.83987 D60 -0.82334 0.00000 0.00034 -0.00013 0.00021 -0.82314 D61 1.30112 0.00000 0.00035 -0.00010 0.00025 1.30137 D62 -0.80972 0.00000 0.00038 -0.00007 0.00031 -0.80942 D63 1.20706 0.00000 0.00036 -0.00011 0.00025 1.20732 D64 -2.95166 0.00000 0.00037 -0.00008 0.00029 -2.95136 D65 -0.25724 0.00000 -0.00026 0.00009 -0.00018 -0.25742 D66 -2.30225 0.00000 -0.00023 0.00009 -0.00014 -2.30239 D67 1.87191 0.00000 -0.00021 0.00009 -0.00012 1.87180 D68 -2.38919 0.00000 -0.00029 0.00014 -0.00015 -2.38934 D69 1.84899 0.00000 -0.00026 0.00014 -0.00012 1.84887 D70 -0.26003 0.00000 -0.00024 0.00015 -0.00009 -0.26012 D71 1.85193 0.00000 -0.00023 0.00009 -0.00014 1.85179 D72 -0.19307 0.00000 -0.00020 0.00009 -0.00011 -0.19318 D73 -2.30210 0.00000 -0.00017 0.00009 -0.00008 -2.30217 D74 -0.88571 0.00000 -0.00027 0.00003 -0.00025 -0.88596 D75 1.14814 0.00000 -0.00020 0.00002 -0.00018 1.14796 D76 -3.02030 0.00000 -0.00020 0.00000 -0.00019 -3.02049 D77 1.24899 0.00001 -0.00024 0.00008 -0.00016 1.24883 D78 -3.00034 0.00000 -0.00016 0.00007 -0.00009 -3.00043 D79 -0.88559 0.00000 -0.00016 0.00006 -0.00010 -0.88570 D80 -2.99872 0.00000 -0.00025 0.00002 -0.00024 -2.99895 D81 -0.96486 0.00000 -0.00018 0.00001 -0.00017 -0.96503 D82 1.14988 0.00000 -0.00018 -0.00001 -0.00018 1.14970 D83 -0.13815 0.00000 0.00028 -0.00001 0.00027 -0.13788 D84 0.04293 0.00000 0.00050 0.00001 0.00051 0.04344 D85 -2.18698 0.00000 0.00023 0.00002 0.00025 -2.18673 D86 -2.00590 0.00000 0.00045 0.00004 0.00049 -2.00541 D87 2.04121 0.00001 0.00029 0.00004 0.00033 2.04154 D88 2.22229 0.00001 0.00051 0.00005 0.00057 2.22285 D89 1.47330 0.00000 0.00014 0.00012 0.00026 1.47356 D90 -0.65139 0.00000 0.00015 0.00013 0.00028 -0.65111 D91 -2.68535 0.00000 0.00013 0.00008 0.00021 -2.68514 D92 -0.65896 0.00000 0.00007 0.00010 0.00017 -0.65879 D93 -2.78365 0.00000 0.00008 0.00011 0.00019 -2.78346 D94 1.46558 0.00000 0.00006 0.00006 0.00011 1.46570 D95 -2.69700 0.00000 0.00013 0.00010 0.00023 -2.69677 D96 1.46150 0.00000 0.00014 0.00011 0.00025 1.46174 D97 -0.57246 0.00000 0.00012 0.00006 0.00017 -0.57228 D98 -3.08861 0.00000 0.00012 0.00002 0.00014 -3.08847 D99 -1.06600 0.00000 0.00015 -0.00004 0.00012 -1.06589 D100 1.06950 0.00001 0.00010 0.00001 0.00011 1.06961 D101 -0.97082 0.00000 0.00014 -0.00001 0.00013 -0.97070 D102 1.05178 0.00000 0.00017 -0.00007 0.00011 1.05189 D103 -3.09590 0.00000 0.00013 -0.00002 0.00010 -3.09580 D104 1.06946 0.00000 0.00019 0.00001 0.00020 1.06966 D105 3.09206 0.00000 0.00022 -0.00004 0.00018 3.09224 D106 -1.05562 0.00001 0.00017 0.00000 0.00018 -1.05544 D107 -0.28227 0.00000 -0.00010 0.00006 -0.00004 -0.28231 D108 1.75616 0.00000 -0.00010 0.00010 0.00000 1.75616 D109 -2.41554 0.00000 -0.00002 0.00007 0.00005 -2.41549 D110 -2.39550 0.00000 -0.00018 0.00008 -0.00009 -2.39559 D111 -0.35707 0.00000 -0.00018 0.00012 -0.00006 -0.35713 D112 1.75442 0.00000 -0.00010 0.00009 -0.00001 1.75441 D113 1.83842 0.00000 -0.00014 0.00005 -0.00009 1.83833 D114 -2.40633 0.00000 -0.00014 0.00008 -0.00006 -2.40639 D115 -0.29484 0.00000 -0.00006 0.00006 -0.00001 -0.29485 D116 1.28924 0.00000 -0.00006 -0.00018 -0.00024 1.28900 D117 -2.86397 0.00000 -0.00006 -0.00016 -0.00022 -2.86418 D118 -0.83431 0.00000 -0.00003 -0.00017 -0.00020 -0.83452 D119 -0.85988 0.00000 -0.00003 -0.00024 -0.00026 -0.86014 D120 1.27010 0.00000 -0.00002 -0.00022 -0.00024 1.26986 D121 -2.98343 0.00000 0.00000 -0.00023 -0.00023 -2.98366 D122 -2.87900 0.00000 -0.00005 -0.00017 -0.00022 -2.87922 D123 -0.74902 0.00000 -0.00004 -0.00015 -0.00019 -0.74922 D124 1.28063 0.00000 -0.00002 -0.00016 -0.00018 1.28045 D125 -1.04607 0.00000 0.00010 0.00004 0.00014 -1.04593 D126 1.13586 0.00000 0.00002 0.00004 0.00006 1.13592 D127 -3.10192 0.00000 0.00006 -0.00001 0.00005 -3.10187 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-4.050304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4408 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4419 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4685 -DE/DX = 0.0 ! ! R4 R(1,21) 2.8618 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4327 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0741 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4437 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0741 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4444 -DE/DX = 0.0 ! ! R10 R(4,23) 1.4697 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4327 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,34) 4.6993 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0739 -DE/DX = 0.0 ! ! R15 R(6,21) 2.4926 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1235 -DE/DX = 0.0 ! ! R17 R(11,13) 1.1237 -DE/DX = 0.0 ! ! R18 R(11,14) 1.5281 -DE/DX = 0.0 ! ! R19 R(14,15) 1.1224 -DE/DX = 0.0 ! ! R20 R(14,16) 1.122 -DE/DX = 0.0 ! ! R21 R(14,17) 1.5209 -DE/DX = 0.0 ! ! R22 R(17,18) 1.1225 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1221 -DE/DX = 0.0 ! ! R24 R(17,20) 1.5182 -DE/DX = 0.0 ! ! R25 R(20,21) 1.124 -DE/DX = 0.0 ! ! R26 R(20,22) 1.1228 -DE/DX = 0.0 ! ! R27 R(20,32) 1.5165 -DE/DX = 0.0 ! ! R28 R(23,24) 1.1232 -DE/DX = 0.0 ! ! R29 R(23,25) 1.1224 -DE/DX = 0.0 ! ! R30 R(23,26) 1.5294 -DE/DX = 0.0 ! ! R31 R(26,27) 1.1214 -DE/DX = 0.0 ! ! R32 R(26,28) 1.1226 -DE/DX = 0.0 ! ! R33 R(26,29) 1.5188 -DE/DX = 0.0 ! ! R34 R(29,30) 1.123 -DE/DX = 0.0 ! ! R35 R(29,31) 1.1228 -DE/DX = 0.0 ! ! R36 R(29,32) 1.5174 -DE/DX = 0.0 ! ! R37 R(32,33) 1.1227 -DE/DX = 0.0 ! ! R38 R(32,34) 1.1228 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2046 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6594 -DE/DX = 0.0 ! ! A3 A(2,1,21) 102.9781 -DE/DX = 0.0 ! ! A4 A(6,1,11) 119.8776 -DE/DX = 0.0 ! ! A5 A(11,1,21) 95.2559 -DE/DX = 0.0 ! ! A6 A(1,2,3) 119.6555 -DE/DX = 0.0 ! ! A7 A(1,2,7) 119.9433 -DE/DX = 0.0 ! ! A8 A(3,2,7) 119.8777 -DE/DX = 0.0 ! ! A9 A(2,3,4) 119.4172 -DE/DX = 0.0 ! ! A10 A(2,3,8) 119.9127 -DE/DX = 0.0 ! ! A11 A(4,3,8) 119.9363 -DE/DX = 0.0 ! ! A12 A(3,4,5) 118.9972 -DE/DX = 0.0 ! ! A13 A(3,4,23) 119.6597 -DE/DX = 0.0 ! ! A14 A(5,4,23) 119.4529 -DE/DX = 0.0 ! ! A15 A(4,5,6) 119.5674 -DE/DX = 0.0 ! ! A16 A(4,5,9) 119.766 -DE/DX = 0.0 ! ! A17 A(4,5,34) 75.2832 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.9865 -DE/DX = 0.0 ! ! A19 A(6,5,34) 97.039 -DE/DX = 0.0 ! ! A20 A(9,5,34) 89.4873 -DE/DX = 0.0 ! ! A21 A(1,6,5) 119.4707 -DE/DX = 0.0 ! ! A22 A(1,6,10) 119.8006 -DE/DX = 0.0 ! ! A23 A(5,6,10) 119.9952 -DE/DX = 0.0 ! ! A24 A(5,6,21) 75.8751 -DE/DX = 0.0 ! ! A25 A(10,6,21) 96.435 -DE/DX = 0.0 ! ! A26 A(1,11,12) 110.2919 -DE/DX = 0.0 ! ! A27 A(1,11,13) 110.8314 -DE/DX = 0.0 ! ! A28 A(1,11,14) 110.9634 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.1061 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.0886 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.4527 -DE/DX = 0.0 ! ! A32 A(11,14,15) 108.4669 -DE/DX = 0.0 ! ! A33 A(11,14,16) 107.6336 -DE/DX = 0.0 ! ! A34 A(11,14,17) 114.6179 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.0952 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.5238 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.2304 -DE/DX = 0.0 ! ! A38 A(14,17,18) 109.9759 -DE/DX = 0.0 ! ! A39 A(14,17,19) 109.2834 -DE/DX = 0.0 ! ! A40 A(14,17,20) 112.1404 -DE/DX = 0.0 ! ! A41 A(18,17,19) 106.9938 -DE/DX = 0.0 ! ! A42 A(18,17,20) 109.4179 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.8878 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.0994 -DE/DX = 0.0 ! ! A45 A(17,20,22) 108.5661 -DE/DX = 0.0 ! ! A46 A(17,20,32) 113.6634 -DE/DX = 0.0 ! ! A47 A(21,20,22) 107.2143 -DE/DX = 0.0 ! ! A48 A(21,20,32) 109.3409 -DE/DX = 0.0 ! ! A49 A(22,20,32) 108.7564 -DE/DX = 0.0 ! ! A50 A(1,21,20) 110.1442 -DE/DX = 0.0 ! ! A51 A(6,21,20) 139.2358 -DE/DX = 0.0 ! ! A52 A(4,23,24) 110.9302 -DE/DX = 0.0 ! ! A53 A(4,23,25) 110.8262 -DE/DX = 0.0 ! ! A54 A(4,23,26) 109.6633 -DE/DX = 0.0 ! ! A55 A(24,23,25) 107.3751 -DE/DX = 0.0 ! ! A56 A(24,23,26) 108.5573 -DE/DX = 0.0 ! ! A57 A(25,23,26) 109.4273 -DE/DX = 0.0 ! ! A58 A(23,26,27) 108.2199 -DE/DX = 0.0 ! ! A59 A(23,26,28) 108.3187 -DE/DX = 0.0 ! ! A60 A(23,26,29) 113.624 -DE/DX = 0.0 ! ! A61 A(27,26,28) 107.1824 -DE/DX = 0.0 ! ! A62 A(27,26,29) 109.4357 -DE/DX = 0.0 ! ! A63 A(28,26,29) 109.8477 -DE/DX = 0.0 ! ! A64 A(26,29,30) 110.255 -DE/DX = 0.0 ! ! A65 A(26,29,31) 108.8111 -DE/DX = 0.0 ! ! A66 A(26,29,32) 113.693 -DE/DX = 0.0 ! ! A67 A(30,29,31) 106.7791 -DE/DX = 0.0 ! ! A68 A(30,29,32) 108.6033 -DE/DX = 0.0 ! ! A69 A(31,29,32) 108.4572 -DE/DX = 0.0 ! ! A70 A(20,32,29) 114.2825 -DE/DX = 0.0 ! ! A71 A(20,32,33) 109.1161 -DE/DX = 0.0 ! ! A72 A(20,32,34) 108.6956 -DE/DX = 0.0 ! ! A73 A(29,32,33) 108.5635 -DE/DX = 0.0 ! ! A74 A(29,32,34) 108.7985 -DE/DX = 0.0 ! ! A75 A(33,32,34) 107.1512 -DE/DX = 0.0 ! ! A76 A(5,34,32) 58.1125 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 14.5871 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -173.7206 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -152.5883 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 19.104 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -48.7361 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) 122.9562 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -15.6138 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 174.1962 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) 151.5331 -DE/DX = 0.0 ! ! D10 D(11,1,6,10) -18.6569 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) -19.5424 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -137.9817 -DE/DX = 0.0 ! ! D13 D(2,1,11,14) 101.4581 -DE/DX = 0.0 ! ! D14 D(6,1,11,12) 173.3693 -DE/DX = 0.0 ! ! D15 D(6,1,11,13) 54.93 -DE/DX = 0.0 ! ! D16 D(6,1,11,14) -65.6302 -DE/DX = 0.0 ! ! D17 D(21,1,11,12) -127.717 -DE/DX = 0.0 ! ! D18 D(21,1,11,13) 113.8438 -DE/DX = 0.0 ! ! D19 D(21,1,11,14) -6.7165 -DE/DX = 0.0 ! ! D20 D(2,1,21,20) -77.0813 -DE/DX = 0.0 ! ! D21 D(11,1,21,20) 45.0025 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 1.4405 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 171.6228 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -170.2573 -DE/DX = 0.0 ! ! D25 D(7,2,3,8) -0.075 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -16.4004 -DE/DX = 0.0 ! ! D27 D(2,3,4,23) 147.8724 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 173.4198 -DE/DX = 0.0 ! ! D29 D(8,3,4,23) -22.3075 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 15.3702 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) -174.0791 -DE/DX = 0.0 ! ! D32 D(3,4,5,34) 105.1787 -DE/DX = 0.0 ! ! D33 D(23,4,5,6) -148.9356 -DE/DX = 0.0 ! ! D34 D(23,4,5,9) 21.6152 -DE/DX = 0.0 ! ! D35 D(23,4,5,34) -59.1271 -DE/DX = 0.0 ! ! D36 D(3,4,23,24) 143.3841 -DE/DX = 0.0 ! ! D37 D(3,4,23,25) 24.2038 -DE/DX = 0.0 ! ! D38 D(3,4,23,26) -96.7149 -DE/DX = 0.0 ! ! D39 D(5,4,23,24) -52.4152 -DE/DX = 0.0 ! ! D40 D(5,4,23,25) -171.5954 -DE/DX = 0.0 ! ! D41 D(5,4,23,26) 67.4858 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) 0.6184 -DE/DX = 0.0 ! ! D43 D(4,5,6,10) 170.789 -DE/DX = 0.0 ! ! D44 D(4,5,6,21) 81.4661 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) -169.9112 -DE/DX = 0.0 ! ! D46 D(9,5,6,10) 0.2594 -DE/DX = 0.0 ! ! D47 D(9,5,6,21) -89.0636 -DE/DX = 0.0 ! ! D48 D(34,5,6,1) -76.4232 -DE/DX = 0.0 ! ! D49 D(34,5,6,10) 93.7475 -DE/DX = 0.0 ! ! D50 D(34,5,6,21) 4.4245 -DE/DX = 0.0 ! ! D51 D(4,5,34,32) -59.7393 -DE/DX = 0.0 ! ! D52 D(6,5,34,32) 59.0525 -DE/DX = 0.0 ! ! D53 D(9,5,34,32) 179.2185 -DE/DX = 0.0 ! ! D54 D(5,6,21,20) -140.336 -DE/DX = 0.0 ! ! D55 D(10,6,21,20) 100.2971 -DE/DX = 0.0 ! ! D56 D(1,11,14,15) 75.5653 -DE/DX = 0.0 ! ! D57 D(1,11,14,16) -168.8814 -DE/DX = 0.0 ! ! D58 D(1,11,14,17) -47.1586 -DE/DX = 0.0 ! ! D59 D(12,11,14,15) -162.7275 -DE/DX = 0.0 ! ! D60 D(12,11,14,16) -47.1741 -DE/DX = 0.0 ! ! D61 D(12,11,14,17) 74.5487 -DE/DX = 0.0 ! ! D62 D(13,11,14,15) -46.3937 -DE/DX = 0.0 ! ! D63 D(13,11,14,16) 69.1597 -DE/DX = 0.0 ! ! D64 D(13,11,14,17) -169.1176 -DE/DX = 0.0 ! ! D65 D(11,14,17,18) -14.739 -DE/DX = 0.0 ! ! D66 D(11,14,17,19) -131.9093 -DE/DX = 0.0 ! ! D67 D(11,14,17,20) 107.2527 -DE/DX = 0.0 ! ! D68 D(15,14,17,18) -136.8904 -DE/DX = 0.0 ! ! D69 D(15,14,17,19) 105.9393 -DE/DX = 0.0 ! ! D70 D(15,14,17,20) -14.8987 -DE/DX = 0.0 ! ! D71 D(16,14,17,18) 106.1079 -DE/DX = 0.0 ! ! D72 D(16,14,17,19) -11.0624 -DE/DX = 0.0 ! ! D73 D(16,14,17,20) -131.9004 -DE/DX = 0.0 ! ! D74 D(14,17,20,21) -50.7476 -DE/DX = 0.0 ! ! D75 D(14,17,20,22) 65.7836 -DE/DX = 0.0 ! ! D76 D(14,17,20,32) -173.0503 -DE/DX = 0.0 ! ! D77 D(18,17,20,21) 71.5619 -DE/DX = 0.0 ! ! D78 D(18,17,20,22) -171.9069 -DE/DX = 0.0 ! ! D79 D(18,17,20,32) -50.7408 -DE/DX = 0.0 ! ! D80 D(19,17,20,21) -171.8138 -DE/DX = 0.0 ! ! D81 D(19,17,20,22) -55.2826 -DE/DX = 0.0 ! ! D82 D(19,17,20,32) 65.8835 -DE/DX = 0.0 ! ! D83 D(17,20,21,1) -7.9154 -DE/DX = 0.0 ! ! D84 D(17,20,21,6) 2.4596 -DE/DX = 0.0 ! ! D85 D(22,20,21,1) -125.3045 -DE/DX = 0.0 ! ! D86 D(22,20,21,6) -114.9295 -DE/DX = 0.0 ! ! D87 D(32,20,21,1) 116.9525 -DE/DX = 0.0 ! ! D88 D(32,20,21,6) 127.3276 -DE/DX = 0.0 ! ! D89 D(17,20,32,29) 84.4138 -DE/DX = 0.0 ! ! D90 D(17,20,32,33) -37.322 -DE/DX = 0.0 ! ! D91 D(17,20,32,34) -153.859 -DE/DX = 0.0 ! ! D92 D(21,20,32,29) -37.7554 -DE/DX = 0.0 ! ! D93 D(21,20,32,33) -159.4912 -DE/DX = 0.0 ! ! D94 D(21,20,32,34) 83.9717 -DE/DX = 0.0 ! ! D95 D(22,20,32,29) -154.5266 -DE/DX = 0.0 ! ! D96 D(22,20,32,33) 83.7376 -DE/DX = 0.0 ! ! D97 D(22,20,32,34) -32.7994 -DE/DX = 0.0 ! ! D98 D(4,23,26,27) -176.9641 -DE/DX = 0.0 ! ! D99 D(4,23,26,28) -61.0775 -DE/DX = 0.0 ! ! D100 D(4,23,26,29) 61.2781 -DE/DX = 0.0 ! ! D101 D(24,23,26,27) -55.6241 -DE/DX = 0.0 ! ! D102 D(24,23,26,28) 60.2625 -DE/DX = 0.0 ! ! D103 D(24,23,26,29) -177.3819 -DE/DX = 0.0 ! ! D104 D(25,23,26,27) 61.2753 -DE/DX = 0.0 ! ! D105 D(25,23,26,28) 177.1618 -DE/DX = 0.0 ! ! D106 D(25,23,26,29) -60.4826 -DE/DX = 0.0 ! ! D107 D(23,26,29,30) -16.173 -DE/DX = 0.0 ! ! D108 D(23,26,29,31) 100.6207 -DE/DX = 0.0 ! ! D109 D(23,26,29,32) -138.4 -DE/DX = 0.0 ! ! D110 D(27,26,29,30) -137.2521 -DE/DX = 0.0 ! ! D111 D(27,26,29,31) -20.4585 -DE/DX = 0.0 ! ! D112 D(27,26,29,32) 100.5208 -DE/DX = 0.0 ! ! D113 D(28,26,29,30) 105.3338 -DE/DX = 0.0 ! ! D114 D(28,26,29,31) -137.8726 -DE/DX = 0.0 ! ! D115 D(28,26,29,32) -16.8933 -DE/DX = 0.0 ! ! D116 D(26,29,32,20) 73.8679 -DE/DX = 0.0 ! ! D117 D(26,29,32,33) -164.0932 -DE/DX = 0.0 ! ! D118 D(26,29,32,34) -47.8027 -DE/DX = 0.0 ! ! D119 D(30,29,32,20) -49.2673 -DE/DX = 0.0 ! ! D120 D(30,29,32,33) 72.7716 -DE/DX = 0.0 ! ! D121 D(30,29,32,34) -170.9379 -DE/DX = 0.0 ! ! D122 D(31,29,32,20) -164.9548 -DE/DX = 0.0 ! ! D123 D(31,29,32,33) -42.9159 -DE/DX = 0.0 ! ! D124 D(31,29,32,34) 73.3746 -DE/DX = 0.0 ! ! D125 D(20,32,34,5) -59.9355 -DE/DX = 0.0 ! ! D126 D(29,32,34,5) 65.0797 -DE/DX = 0.0 ! ! D127 D(33,32,34,5) -177.7267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 8 0.048 Angstoms. Leave Link 103 at Wed May 5 10:24:11 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 0.048105 -3.281571 -0.211934 2 6 0 1.358938 -3.143188 0.369830 3 6 0 2.048370 -1.890962 0.274099 4 6 0 1.404817 -0.775223 -0.377989 5 6 0 0.259080 -1.023235 -1.221776 6 6 0 -0.417371 -2.283694 -1.142911 7 1 0 1.758160 -3.928118 0.984729 8 1 0 2.961954 -1.739555 0.818211 9 1 0 -0.170571 -0.218011 -1.787652 10 1 0 -1.351787 -2.424342 -1.653063 11 6 0 -0.896449 -4.256335 0.348531 12 1 0 -0.347504 -5.026778 0.954594 13 1 0 -1.438114 -4.803916 -0.469668 14 6 0 -1.931419 -3.566593 1.236377 15 1 0 -2.674290 -3.044364 0.576636 16 1 0 -2.488886 -4.365915 1.792525 17 6 0 -1.351133 -2.574808 2.232803 18 1 0 -0.241813 -2.722896 2.319506 19 1 0 -1.788370 -2.770208 3.247528 20 6 0 -1.639300 -1.136345 1.842194 21 1 0 -1.337668 -0.978649 0.770996 22 1 0 -2.747109 -0.964097 1.904281 23 6 0 1.682425 0.593502 0.079792 24 1 0 1.711918 1.308063 -0.786344 25 1 0 2.678905 0.648094 0.593432 26 6 0 0.586522 1.045126 1.046284 27 1 0 0.791252 2.108926 1.336187 28 1 0 -0.393524 1.033305 0.498884 29 6 0 0.488508 0.190177 2.297766 30 1 0 1.034346 -0.779959 2.149581 31 1 0 1.000500 0.724458 3.142247 32 6 0 -0.937360 -0.115786 2.717068 33 1 0 -0.926670 -0.485517 3.777082 34 1 0 -1.530515 0.837420 2.704854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440792 0.000000 3 C 2.484166 1.432672 0.000000 4 C 2.854824 2.483666 1.443694 0.000000 5 C 2.482816 2.870035 2.488403 1.444368 0.000000 6 C 1.441924 2.486441 2.870894 2.486153 1.432677 7 H 2.185020 1.074055 2.176976 3.452912 3.943888 8 H 3.453915 2.177359 1.074067 2.187580 3.461241 9 H 3.451972 3.943449 3.460243 2.186202 1.073872 10 H 2.184352 3.457870 3.944555 3.456048 2.178073 11 C 1.468492 2.515218 3.777895 4.235776 3.775453 12 H 2.136128 2.608027 4.004576 4.787706 4.597053 13 H 2.143084 3.359505 4.603700 4.931635 4.211850 14 C 2.469283 3.428794 4.424075 4.639870 4.160465 15 H 2.844214 4.039736 4.870871 4.764391 3.990477 16 H 3.410276 4.280756 5.386808 5.724083 5.273598 17 C 2.904156 3.337396 3.982560 4.201191 4.115128 18 H 2.608516 2.557398 3.181311 3.712317 3.959851 19 H 3.949939 4.280866 4.933045 5.226929 5.217149 20 C 3.415960 3.896757 4.077656 3.785006 3.606183 21 H 2.861812 3.481070 3.541817 2.980398 2.553964 22 H 4.202651 4.895161 5.149095 4.741615 4.337384 23 C 4.215720 3.761863 2.518776 1.469707 2.516710 24 H 4.915584 4.612480 3.386961 2.145028 2.781239 25 H 4.797081 4.020713 2.635594 2.143080 3.455991 26 C 4.537985 4.312330 3.369552 2.451903 3.086977 27 H 5.657420 5.370364 4.325214 3.410744 4.078825 28 H 4.395276 4.531100 3.816374 2.696982 2.759695 29 C 4.306459 3.947899 3.295381 2.988526 3.729904 30 H 3.578755 2.976193 2.404164 2.554581 3.467891 31 H 5.310918 4.772154 4.020538 3.847671 4.759078 32 C 4.424069 4.466282 4.246637 3.937007 4.215379 33 H 4.967932 4.888413 4.805936 4.773298 5.165628 34 H 5.288268 5.444862 5.114788 4.552001 4.699266 6 7 8 9 10 6 C 0.000000 7 H 3.458890 0.000000 8 H 3.944860 2.503329 0.000000 9 H 2.177992 5.017071 4.349521 0.000000 10 H 1.073858 4.346384 5.018415 2.506249 0.000000 11 C 2.518974 2.749440 4.630557 4.625823 2.751347 12 H 3.453827 2.375243 4.666578 5.538544 3.818525 13 H 2.801195 3.619179 5.514485 4.937031 2.658994 14 C 3.098255 3.715780 5.240041 4.843381 3.160629 15 H 2.937541 4.538081 5.790349 4.454969 2.665521 16 H 4.152542 4.345296 6.128516 5.949569 4.115189 17 C 3.514556 3.613424 4.615348 4.807524 3.888778 18 H 3.494574 2.689624 3.672188 4.811265 4.135514 19 H 4.625180 4.363358 5.434097 5.872311 4.932142 20 C 3.423503 4.480176 4.752257 4.021976 3.736098 21 H 2.492615 4.281261 4.366687 2.913309 2.822462 22 H 4.056401 5.470689 5.862958 4.563504 4.090714 23 C 3.765953 4.611908 2.761451 2.753088 4.616992 24 H 4.190672 5.527788 3.664037 2.622076 4.905949 25 H 4.604041 4.684293 2.414852 3.813032 5.543742 26 C 4.108700 5.109763 3.667307 3.193728 4.804240 27 H 5.186695 6.124078 4.448713 4.012245 5.837701 28 H 3.701154 5.429687 4.364625 2.616056 4.183834 29 C 4.333464 4.505157 3.468557 4.158323 5.082465 30 H 3.899897 3.433903 2.531609 4.155649 4.780975 31 H 5.424197 5.184148 3.914052 5.153985 6.200257 32 C 4.457538 4.980030 4.631083 4.570658 4.959761 33 H 5.262998 5.182378 5.044692 5.622234 5.781543 34 H 5.077965 6.040245 5.512033 4.811028 5.446327 11 12 13 14 15 11 C 0.000000 12 H 1.123493 0.000000 13 H 1.123697 1.807656 0.000000 14 C 1.528129 2.172632 2.164464 0.000000 15 H 2.163707 3.080058 2.391424 1.122425 0.000000 16 H 2.152437 2.392569 2.532486 1.122046 1.805342 17 C 2.566077 2.941640 3.504260 1.520932 2.171201 18 H 2.581613 2.679930 3.679846 2.177100 3.009632 19 H 3.377616 3.525018 4.251611 2.167816 2.827310 20 C 3.537966 4.194287 4.340076 2.521598 2.512644 21 H 3.334123 4.171508 4.022686 2.695658 2.468099 22 H 4.084622 4.813043 4.700352 2.807923 2.468897 23 C 5.499430 6.039324 6.258737 5.630626 5.697534 24 H 6.249324 6.884933 6.883260 6.413079 6.327729 25 H 6.074254 6.441565 6.914075 6.279495 6.503170 26 C 5.549013 6.144007 6.372484 5.257767 5.251418 27 H 6.658855 7.236066 7.484555 6.295587 6.256460 28 H 5.315621 6.077367 6.008528 4.905923 4.672828 29 C 5.048673 5.451573 6.025905 4.593029 4.840231 30 H 4.365426 4.623091 5.400532 4.170735 4.621219 31 H 6.017605 6.299179 7.039580 5.535487 5.855805 32 C 4.770303 5.250913 5.690747 3.884414 4.021808 33 H 5.096562 5.378189 6.078242 4.117977 4.454741 34 H 5.648065 6.233117 6.473855 4.659665 4.572283 16 17 18 19 20 16 H 0.000000 17 C 2.167116 0.000000 18 H 2.833118 1.122514 0.000000 19 H 2.270251 1.122063 1.804246 0.000000 20 C 3.339819 1.518155 2.167474 2.160253 0.000000 21 H 3.720537 2.164436 2.577048 3.089664 1.123973 22 H 3.413435 2.156633 3.089060 2.446534 1.122837 23 C 6.702918 4.886320 4.440440 5.778886 4.139117 24 H 7.516073 5.794327 5.450871 6.719854 4.910704 25 H 7.299601 5.414410 4.782624 6.219772 4.836375 26 C 6.268522 4.273904 4.062661 5.004234 3.216608 27 H 7.272628 5.227916 5.037920 5.840687 4.086002 28 H 5.934275 4.116062 4.176927 4.895646 2.839686 29 C 5.466088 3.321693 3.003304 3.853582 2.548484 30 H 5.039814 2.986456 2.330763 3.624128 2.714752 31 H 6.317394 4.152400 3.755595 4.472311 3.481561 32 C 4.617966 2.540179 2.727428 2.837527 1.516464 33 H 4.629954 2.632509 2.756705 2.498552 2.162223 34 H 5.368940 3.449393 3.805929 3.657316 2.156794 21 22 23 24 25 21 H 0.000000 22 H 1.808610 0.000000 23 C 3.474246 5.037425 0.000000 24 H 4.117564 5.681997 1.123236 0.000000 25 H 4.337128 5.810259 1.122398 1.809532 0.000000 26 C 2.806057 3.985753 1.529404 2.166606 2.177332 27 H 3.792738 4.720826 2.160840 2.448294 2.499789 28 H 2.239065 3.391771 2.163015 2.481973 3.097926 29 C 2.651810 3.457802 2.550984 3.501163 2.812878 30 H 2.750713 3.793873 2.567183 3.665869 2.676847 31 H 3.740378 4.292825 3.140191 4.034915 3.052758 32 C 2.166096 2.157648 3.784387 4.617349 4.262712 33 H 3.073865 2.655262 4.652055 5.568117 4.941747 34 H 2.659906 2.316566 4.156132 4.787833 4.713084 26 27 28 29 30 26 C 0.000000 27 H 1.121441 0.000000 28 H 1.122621 1.806027 0.000000 29 C 1.518799 2.167461 2.173665 0.000000 30 H 2.179161 3.011040 2.837523 1.122970 0.000000 31 H 2.160385 2.285255 3.004339 1.122827 1.802721 32 C 2.541938 3.137559 2.556659 1.517408 2.156569 33 H 3.477049 3.954789 3.652074 2.155844 2.565353 34 H 2.697377 2.980030 2.489462 2.158958 3.082654 31 32 33 34 31 H 0.000000 32 C 2.154551 0.000000 33 H 2.362422 1.122696 0.000000 34 H 2.571014 1.122757 1.806783 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): 0.9418755 0.6959549 0.4988176 Leave Link 202 at Wed May 5 10:24:11 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-1-4-4\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C14H20\MVACHE R\05-May-2010\0\\#p opt freq oniom(cas(6,6,nroot=2)/6-31g(d):am1) nosy mm guess=read geom=check pop=full\\s1_oniom_cas_631gd_am1\\0,1\C,0.048 1054679,-3.2815712438,-0.2119342318\C,1.3589383618,-3.143187954,0.3698 299624\C,2.048369656,-1.8909619263,0.274098811\C,1.4048168669,-0.77522 30909,-0.3779892008\C,0.2590795517,-1.0232345162,-1.2217758009\C,-0.41 73706943,-2.2836937498,-1.1429108842\H,1.7581598161,-3.9281180657,0.98 47292788\H,2.9619542411,-1.7395548154,0.8182109635\H,-0.1705705208,-0. 2180107876,-1.7876524077\H,-1.3517866435,-2.4243423211,-1.6530632473\C ,-0.8964488493,-4.2563353423,0.3485305576\H,-0.347503734,-5.0267782857 ,0.9545942315\H,-1.4381138168,-4.8039159688,-0.4696679718\C,-1.9314190 492,-3.566593385,1.2363765292\H,-2.6742904562,-3.0443635518,0.57663642 06\H,-2.4888855808,-4.3659154963,1.7925252329\C,-1.3511329175,-2.57480 84765,2.2328030668\H,-0.2418126382,-2.7228960065,2.3195056256\H,-1.788 3702667,-2.7702075437,3.2475284725\C,-1.6393003384,-1.1363445487,1.842 1944414\H,-1.3376677074,-0.9786493056,0.7709964\H,-2.7471085014,-0.964 0971849,1.9042811782\C,1.6824253972,0.5935017762,0.0797917773\H,1.7119 178888,1.3080632746,-0.7863442611\H,2.6789046567,0.648094154,0.5934322 903\C,0.5865218482,1.0451255174,1.0462841913\H,0.7912520616,2.10892594 05,1.336186858\H,-0.3935242803,1.0333046371,0.4988842364\C,0.488507783 9,0.190176844,2.2977661695\H,1.0343457422,-0.7799592126,2.1495808548\H ,1.0005000197,0.7244578879,3.1422467026\C,-0.9373600785,-0.1157859398, 2.7170675086\H,-0.9266697307,-0.4855174062,3.7770816307\H,-1.530515465 5,0.8374197838,2.7048536941\\Version=EM64L-GDVRevH.08\HF=0.0691848\RMS D=4.856e-09\RMSF=1.161e-05\Dipole=-0.1827656,0.0997421,0.2461228\PG=C0 1 [X(C14H20)]\\@ The archive entry for this job was punched. "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Leave Link 9999 at Wed May 5 10:24:11 2010, MaxMem= 117964800 cpu: 0.1 Job cpu time: 0 days 0 hours 8 minutes 26.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 242 Scr= 1 Normal termination of Gaussian DV at Wed May 5 10:24:11 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 GenChk ONIOM(CASSCF/6-31G(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=11,107=2/1; 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=1000200,28=2,98=1/10; 8/6=4,10=90,11=11,107=2/1; 11/31=1,42=1,45=1/1; 10/6=1,28=2,31=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=11,107=2/1; 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 Wed May 5 10:24:11 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ---------------------- s1_oniom_cas_631gd_am1 ---------------------- Redundant internal coordinates taken from checkpoint file: /work/mvacher/gdv/OniomCI/s1_oniom_cas_631gd_am1.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,0,0.0481054679,-3.2815712438,-0.2119342318 C,0,1.3589383618,-3.143187954,0.3698299624 C,0,2.048369656,-1.8909619263,0.274098811 C,0,1.4048168669,-0.7752230909,-0.3779892008 C,0,0.2590795517,-1.0232345162,-1.2217758009 C,0,-0.4173706943,-2.2836937498,-1.1429108842 H,0,1.7581598161,-3.9281180657,0.9847292788 H,0,2.9619542411,-1.7395548154,0.8182109635 H,0,-0.1705705208,-0.2180107876,-1.7876524077 H,0,-1.3517866435,-2.4243423211,-1.6530632473 C,0,-0.8964488493,-4.2563353423,0.3485305576 H,0,-0.347503734,-5.0267782857,0.9545942315 H,0,-1.4381138168,-4.8039159688,-0.4696679718 C,0,-1.9314190492,-3.566593385,1.2363765292 H,0,-2.6742904562,-3.0443635518,0.5766364206 H,0,-2.4888855808,-4.3659154963,1.7925252329 C,0,-1.3511329175,-2.5748084765,2.2328030668 H,0,-0.2418126382,-2.7228960065,2.3195056256 H,0,-1.7883702667,-2.7702075437,3.2475284725 C,0,-1.6393003384,-1.1363445487,1.8421944414 H,0,-1.3376677074,-0.9786493056,0.7709964 H,0,-2.7471085014,-0.9640971849,1.9042811782 C,0,1.6824253972,0.5935017762,0.0797917773 H,0,1.7119178888,1.3080632746,-0.7863442611 H,0,2.6789046567,0.648094154,0.5934322903 C,0,0.5865218482,1.0451255174,1.0462841913 H,0,0.7912520616,2.1089259405,1.336186858 H,0,-0.3935242803,1.0333046371,0.4988842364 C,0,0.4885077839,0.190176844,2.2977661695 H,0,1.0343457422,-0.7799592126,2.1495808548 H,0,1.0005000197,0.7244578879,3.1422467026 C,0,-0.9373600785,-0.1157859398,2.7170675086 H,0,-0.9266697307,-0.4855174062,3.7770816307 H,0,-1.5305154655,0.8374197838,2.7048536941 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 Wed May 5 10:24:12 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) 1.4408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4419 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4685 calculate D2E/DX2 analytically ! ! R4 R(1,21) 2.8618 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4327 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0741 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4437 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0741 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4444 calculate D2E/DX2 analytically ! ! R10 R(4,23) 1.4697 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4327 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,34) 4.6993 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(6,21) 2.4926 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1235 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.1237 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.5281 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.122 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.5209 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.1225 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.1221 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.5182 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.124 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.1228 calculate D2E/DX2 analytically ! ! R27 R(20,32) 1.5165 calculate D2E/DX2 analytically ! ! R28 R(23,24) 1.1232 calculate D2E/DX2 analytically ! ! R29 R(23,25) 1.1224 calculate D2E/DX2 analytically ! ! R30 R(23,26) 1.5294 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.1214 calculate D2E/DX2 analytically ! ! R32 R(26,28) 1.1226 calculate D2E/DX2 analytically ! ! R33 R(26,29) 1.5188 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.123 calculate D2E/DX2 analytically ! ! R35 R(29,31) 1.1228 calculate D2E/DX2 analytically ! ! R36 R(29,32) 1.5174 calculate D2E/DX2 analytically ! ! R37 R(32,33) 1.1227 calculate D2E/DX2 analytically ! ! R38 R(32,34) 1.1228 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.2046 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.6594 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 102.9781 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 119.8776 calculate D2E/DX2 analytically ! ! A5 A(11,1,21) 95.2559 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 119.6555 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 119.9433 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 119.8777 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 119.4172 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 119.9127 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 119.9363 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 118.9972 calculate D2E/DX2 analytically ! ! A13 A(3,4,23) 119.6597 calculate D2E/DX2 analytically ! ! A14 A(5,4,23) 119.4529 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 119.5674 calculate D2E/DX2 analytically ! ! A16 A(4,5,9) 119.766 calculate D2E/DX2 analytically ! ! A17 A(4,5,34) 75.2832 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.9865 calculate D2E/DX2 analytically ! ! A19 A(6,5,34) 97.039 calculate D2E/DX2 analytically ! ! A20 A(9,5,34) 89.4873 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 119.4707 calculate D2E/DX2 analytically ! ! A22 A(1,6,10) 119.8006 calculate D2E/DX2 analytically ! ! A23 A(5,6,10) 119.9952 calculate D2E/DX2 analytically ! ! A24 A(5,6,21) 75.8751 calculate D2E/DX2 analytically ! ! A25 A(10,6,21) 96.435 calculate D2E/DX2 analytically ! ! A26 A(1,11,12) 110.2919 calculate D2E/DX2 analytically ! ! A27 A(1,11,13) 110.8314 calculate D2E/DX2 analytically ! ! A28 A(1,11,14) 110.9634 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.1061 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 109.0886 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.4527 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 108.4669 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 107.6336 calculate D2E/DX2 analytically ! ! A34 A(11,14,17) 114.6179 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 107.0952 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 109.5238 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 109.2304 calculate D2E/DX2 analytically ! ! A38 A(14,17,18) 109.9759 calculate D2E/DX2 analytically ! ! A39 A(14,17,19) 109.2834 calculate D2E/DX2 analytically ! ! A40 A(14,17,20) 112.1404 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 106.9938 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 109.4179 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 108.8878 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 109.0994 calculate D2E/DX2 analytically ! ! A45 A(17,20,22) 108.5661 calculate D2E/DX2 analytically ! ! A46 A(17,20,32) 113.6634 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 107.2143 calculate D2E/DX2 analytically ! ! A48 A(21,20,32) 109.3409 calculate D2E/DX2 analytically ! ! A49 A(22,20,32) 108.7564 calculate D2E/DX2 analytically ! ! A50 A(1,21,20) 110.1442 calculate D2E/DX2 analytically ! ! A51 A(6,21,20) 139.2358 calculate D2E/DX2 analytically ! ! A52 A(4,23,24) 110.9302 calculate D2E/DX2 analytically ! ! A53 A(4,23,25) 110.8262 calculate D2E/DX2 analytically ! ! A54 A(4,23,26) 109.6633 calculate D2E/DX2 analytically ! ! A55 A(24,23,25) 107.3751 calculate D2E/DX2 analytically ! ! A56 A(24,23,26) 108.5573 calculate D2E/DX2 analytically ! ! A57 A(25,23,26) 109.4273 calculate D2E/DX2 analytically ! ! A58 A(23,26,27) 108.2199 calculate D2E/DX2 analytically ! ! A59 A(23,26,28) 108.3187 calculate D2E/DX2 analytically ! ! A60 A(23,26,29) 113.624 calculate D2E/DX2 analytically ! ! A61 A(27,26,28) 107.1824 calculate D2E/DX2 analytically ! ! A62 A(27,26,29) 109.4357 calculate D2E/DX2 analytically ! ! A63 A(28,26,29) 109.8477 calculate D2E/DX2 analytically ! ! A64 A(26,29,30) 110.255 calculate D2E/DX2 analytically ! ! A65 A(26,29,31) 108.8111 calculate D2E/DX2 analytically ! ! A66 A(26,29,32) 113.693 calculate D2E/DX2 analytically ! ! A67 A(30,29,31) 106.7791 calculate D2E/DX2 analytically ! ! A68 A(30,29,32) 108.6033 calculate D2E/DX2 analytically ! ! A69 A(31,29,32) 108.4572 calculate D2E/DX2 analytically ! ! A70 A(20,32,29) 114.2825 calculate D2E/DX2 analytically ! ! A71 A(20,32,33) 109.1161 calculate D2E/DX2 analytically ! ! A72 A(20,32,34) 108.6956 calculate D2E/DX2 analytically ! ! A73 A(29,32,33) 108.5635 calculate D2E/DX2 analytically ! ! A74 A(29,32,34) 108.7985 calculate D2E/DX2 analytically ! ! A75 A(33,32,34) 107.1512 calculate D2E/DX2 analytically ! ! A76 A(5,34,32) 58.1125 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 14.5871 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -173.7206 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -152.5883 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,7) 19.104 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) -48.7361 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,7) 122.9562 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -15.6138 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 174.1962 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,5) 151.5331 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,10) -18.6569 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) -19.5424 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) -137.9817 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,14) 101.4581 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,12) 173.3693 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,13) 54.93 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,14) -65.6302 calculate D2E/DX2 analytically ! ! D17 D(21,1,11,12) -127.717 calculate D2E/DX2 analytically ! ! D18 D(21,1,11,13) 113.8438 calculate D2E/DX2 analytically ! ! D19 D(21,1,11,14) -6.7165 calculate D2E/DX2 analytically ! ! D20 D(2,1,21,20) -77.0813 calculate D2E/DX2 analytically ! ! D21 D(11,1,21,20) 45.0025 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 1.4405 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,8) 171.6228 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) -170.2573 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,8) -0.075 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -16.4004 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,23) 147.8724 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 173.4198 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,23) -22.3075 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 15.3702 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,9) -174.0791 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,34) 105.1787 calculate D2E/DX2 analytically ! ! D33 D(23,4,5,6) -148.9356 calculate D2E/DX2 analytically ! ! D34 D(23,4,5,9) 21.6152 calculate D2E/DX2 analytically ! ! D35 D(23,4,5,34) -59.1271 calculate D2E/DX2 analytically ! ! D36 D(3,4,23,24) 143.3841 calculate D2E/DX2 analytically ! ! D37 D(3,4,23,25) 24.2038 calculate D2E/DX2 analytically ! ! D38 D(3,4,23,26) -96.7149 calculate D2E/DX2 analytically ! ! D39 D(5,4,23,24) -52.4152 calculate D2E/DX2 analytically ! ! D40 D(5,4,23,25) -171.5954 calculate D2E/DX2 analytically ! ! D41 D(5,4,23,26) 67.4858 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) 0.6184 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,10) 170.789 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,21) 81.4661 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,1) -169.9112 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,10) 0.2594 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,21) -89.0636 calculate D2E/DX2 analytically ! ! D48 D(34,5,6,1) -76.4232 calculate D2E/DX2 analytically ! ! D49 D(34,5,6,10) 93.7475 calculate D2E/DX2 analytically ! ! D50 D(34,5,6,21) 4.4245 calculate D2E/DX2 analytically ! ! D51 D(4,5,34,32) -59.7393 calculate D2E/DX2 analytically ! ! D52 D(6,5,34,32) 59.0525 calculate D2E/DX2 analytically ! ! D53 D(9,5,34,32) 179.2185 calculate D2E/DX2 analytically ! ! D54 D(5,6,21,20) -140.336 calculate D2E/DX2 analytically ! ! D55 D(10,6,21,20) 100.2971 calculate D2E/DX2 analytically ! ! D56 D(1,11,14,15) 75.5653 calculate D2E/DX2 analytically ! ! D57 D(1,11,14,16) -168.8814 calculate D2E/DX2 analytically ! ! D58 D(1,11,14,17) -47.1586 calculate D2E/DX2 analytically ! ! D59 D(12,11,14,15) -162.7275 calculate D2E/DX2 analytically ! ! D60 D(12,11,14,16) -47.1741 calculate D2E/DX2 analytically ! ! D61 D(12,11,14,17) 74.5487 calculate D2E/DX2 analytically ! ! D62 D(13,11,14,15) -46.3937 calculate D2E/DX2 analytically ! ! D63 D(13,11,14,16) 69.1597 calculate D2E/DX2 analytically ! ! D64 D(13,11,14,17) -169.1176 calculate D2E/DX2 analytically ! ! D65 D(11,14,17,18) -14.739 calculate D2E/DX2 analytically ! ! D66 D(11,14,17,19) -131.9093 calculate D2E/DX2 analytically ! ! D67 D(11,14,17,20) 107.2527 calculate D2E/DX2 analytically ! ! D68 D(15,14,17,18) -136.8904 calculate D2E/DX2 analytically ! ! D69 D(15,14,17,19) 105.9393 calculate D2E/DX2 analytically ! ! D70 D(15,14,17,20) -14.8987 calculate D2E/DX2 analytically ! ! D71 D(16,14,17,18) 106.1079 calculate D2E/DX2 analytically ! ! D72 D(16,14,17,19) -11.0624 calculate D2E/DX2 analytically ! ! D73 D(16,14,17,20) -131.9004 calculate D2E/DX2 analytically ! ! D74 D(14,17,20,21) -50.7476 calculate D2E/DX2 analytically ! ! D75 D(14,17,20,22) 65.7836 calculate D2E/DX2 analytically ! ! D76 D(14,17,20,32) -173.0503 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,21) 71.5619 calculate D2E/DX2 analytically ! ! D78 D(18,17,20,22) -171.9069 calculate D2E/DX2 analytically ! ! D79 D(18,17,20,32) -50.7408 calculate D2E/DX2 analytically ! ! D80 D(19,17,20,21) -171.8138 calculate D2E/DX2 analytically ! ! D81 D(19,17,20,22) -55.2826 calculate D2E/DX2 analytically ! ! D82 D(19,17,20,32) 65.8835 calculate D2E/DX2 analytically ! ! D83 D(17,20,21,1) -7.9154 calculate D2E/DX2 analytically ! ! D84 D(17,20,21,6) 2.4596 calculate D2E/DX2 analytically ! ! D85 D(22,20,21,1) -125.3045 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,6) -114.9295 calculate D2E/DX2 analytically ! ! D87 D(32,20,21,1) 116.9525 calculate D2E/DX2 analytically ! ! D88 D(32,20,21,6) 127.3276 calculate D2E/DX2 analytically ! ! D89 D(17,20,32,29) 84.4138 calculate D2E/DX2 analytically ! ! D90 D(17,20,32,33) -37.322 calculate D2E/DX2 analytically ! ! D91 D(17,20,32,34) -153.859 calculate D2E/DX2 analytically ! ! D92 D(21,20,32,29) -37.7554 calculate D2E/DX2 analytically ! ! D93 D(21,20,32,33) -159.4912 calculate D2E/DX2 analytically ! ! D94 D(21,20,32,34) 83.9717 calculate D2E/DX2 analytically ! ! D95 D(22,20,32,29) -154.5266 calculate D2E/DX2 analytically ! ! D96 D(22,20,32,33) 83.7376 calculate D2E/DX2 analytically ! ! D97 D(22,20,32,34) -32.7994 calculate D2E/DX2 analytically ! ! D98 D(4,23,26,27) -176.9641 calculate D2E/DX2 analytically ! ! D99 D(4,23,26,28) -61.0775 calculate D2E/DX2 analytically ! ! D100 D(4,23,26,29) 61.2781 calculate D2E/DX2 analytically ! ! D101 D(24,23,26,27) -55.6241 calculate D2E/DX2 analytically ! ! D102 D(24,23,26,28) 60.2625 calculate D2E/DX2 analytically ! ! D103 D(24,23,26,29) -177.3819 calculate D2E/DX2 analytically ! ! D104 D(25,23,26,27) 61.2753 calculate D2E/DX2 analytically ! ! D105 D(25,23,26,28) 177.1618 calculate D2E/DX2 analytically ! ! D106 D(25,23,26,29) -60.4826 calculate D2E/DX2 analytically ! ! D107 D(23,26,29,30) -16.173 calculate D2E/DX2 analytically ! ! D108 D(23,26,29,31) 100.6207 calculate D2E/DX2 analytically ! ! D109 D(23,26,29,32) -138.4 calculate D2E/DX2 analytically ! ! D110 D(27,26,29,30) -137.2521 calculate D2E/DX2 analytically ! ! D111 D(27,26,29,31) -20.4585 calculate D2E/DX2 analytically ! ! D112 D(27,26,29,32) 100.5208 calculate D2E/DX2 analytically ! ! D113 D(28,26,29,30) 105.3338 calculate D2E/DX2 analytically ! ! D114 D(28,26,29,31) -137.8726 calculate D2E/DX2 analytically ! ! D115 D(28,26,29,32) -16.8933 calculate D2E/DX2 analytically ! ! D116 D(26,29,32,20) 73.8679 calculate D2E/DX2 analytically ! ! D117 D(26,29,32,33) -164.0932 calculate D2E/DX2 analytically ! ! D118 D(26,29,32,34) -47.8027 calculate D2E/DX2 analytically ! ! D119 D(30,29,32,20) -49.2673 calculate D2E/DX2 analytically ! ! D120 D(30,29,32,33) 72.7716 calculate D2E/DX2 analytically ! ! D121 D(30,29,32,34) -170.9379 calculate D2E/DX2 analytically ! ! D122 D(31,29,32,20) -164.9548 calculate D2E/DX2 analytically ! ! D123 D(31,29,32,33) -42.9159 calculate D2E/DX2 analytically ! ! D124 D(31,29,32,34) 73.3746 calculate D2E/DX2 analytically ! ! D125 D(20,32,34,5) -59.9355 calculate D2E/DX2 analytically ! ! D126 D(29,32,34,5) 65.0797 calculate D2E/DX2 analytically ! ! D127 D(33,32,34,5) -177.7267 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 Wed May 5 10:24:12 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 0.048105 -3.281571 -0.211934 2 6 0 1.358938 -3.143188 0.369830 3 6 0 2.048370 -1.890962 0.274099 4 6 0 1.404817 -0.775223 -0.377989 5 6 0 0.259080 -1.023235 -1.221776 6 6 0 -0.417371 -2.283694 -1.142911 7 1 0 1.758160 -3.928118 0.984729 8 1 0 2.961954 -1.739555 0.818211 9 1 0 -0.170571 -0.218011 -1.787652 10 1 0 -1.351787 -2.424342 -1.653063 11 6 0 -0.896449 -4.256335 0.348531 12 1 0 -0.347504 -5.026778 0.954594 13 1 0 -1.438114 -4.803916 -0.469668 14 6 0 -1.931419 -3.566593 1.236377 15 1 0 -2.674290 -3.044364 0.576636 16 1 0 -2.488886 -4.365915 1.792525 17 6 0 -1.351133 -2.574808 2.232803 18 1 0 -0.241813 -2.722896 2.319506 19 1 0 -1.788370 -2.770208 3.247528 20 6 0 -1.639300 -1.136345 1.842194 21 1 0 -1.337668 -0.978649 0.770996 22 1 0 -2.747109 -0.964097 1.904281 23 6 0 1.682425 0.593502 0.079792 24 1 0 1.711918 1.308063 -0.786344 25 1 0 2.678905 0.648094 0.593432 26 6 0 0.586522 1.045126 1.046284 27 1 0 0.791252 2.108926 1.336187 28 1 0 -0.393524 1.033305 0.498884 29 6 0 0.488508 0.190177 2.297766 30 1 0 1.034346 -0.779959 2.149581 31 1 0 1.000500 0.724458 3.142247 32 6 0 -0.937360 -0.115786 2.717068 33 1 0 -0.926670 -0.485517 3.777082 34 1 0 -1.530515 0.837420 2.704854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440792 0.000000 3 C 2.484166 1.432672 0.000000 4 C 2.854824 2.483666 1.443694 0.000000 5 C 2.482816 2.870035 2.488403 1.444368 0.000000 6 C 1.441924 2.486441 2.870894 2.486153 1.432677 7 H 2.185020 1.074055 2.176976 3.452912 3.943888 8 H 3.453915 2.177359 1.074067 2.187580 3.461241 9 H 3.451972 3.943449 3.460243 2.186202 1.073872 10 H 2.184352 3.457870 3.944555 3.456048 2.178073 11 C 1.468492 2.515218 3.777895 4.235776 3.775453 12 H 2.136128 2.608027 4.004576 4.787706 4.597053 13 H 2.143084 3.359505 4.603700 4.931635 4.211850 14 C 2.469283 3.428794 4.424075 4.639870 4.160465 15 H 2.844214 4.039736 4.870871 4.764391 3.990477 16 H 3.410276 4.280756 5.386808 5.724083 5.273598 17 C 2.904156 3.337396 3.982560 4.201191 4.115128 18 H 2.608516 2.557398 3.181311 3.712317 3.959851 19 H 3.949939 4.280866 4.933045 5.226929 5.217149 20 C 3.415960 3.896757 4.077656 3.785006 3.606183 21 H 2.861812 3.481070 3.541817 2.980398 2.553964 22 H 4.202651 4.895161 5.149095 4.741615 4.337384 23 C 4.215720 3.761863 2.518776 1.469707 2.516710 24 H 4.915584 4.612480 3.386961 2.145028 2.781239 25 H 4.797081 4.020713 2.635594 2.143080 3.455991 26 C 4.537985 4.312330 3.369552 2.451903 3.086977 27 H 5.657420 5.370364 4.325214 3.410744 4.078825 28 H 4.395276 4.531100 3.816374 2.696982 2.759695 29 C 4.306459 3.947899 3.295381 2.988526 3.729904 30 H 3.578755 2.976193 2.404164 2.554581 3.467891 31 H 5.310918 4.772154 4.020538 3.847671 4.759078 32 C 4.424069 4.466282 4.246637 3.937007 4.215379 33 H 4.967932 4.888413 4.805936 4.773298 5.165628 34 H 5.288268 5.444862 5.114788 4.552001 4.699266 6 7 8 9 10 6 C 0.000000 7 H 3.458890 0.000000 8 H 3.944860 2.503329 0.000000 9 H 2.177992 5.017071 4.349521 0.000000 10 H 1.073858 4.346384 5.018415 2.506249 0.000000 11 C 2.518974 2.749440 4.630557 4.625823 2.751347 12 H 3.453827 2.375243 4.666578 5.538544 3.818525 13 H 2.801195 3.619179 5.514485 4.937031 2.658994 14 C 3.098255 3.715780 5.240041 4.843381 3.160629 15 H 2.937541 4.538081 5.790349 4.454969 2.665521 16 H 4.152542 4.345296 6.128516 5.949569 4.115189 17 C 3.514556 3.613424 4.615348 4.807524 3.888778 18 H 3.494574 2.689624 3.672188 4.811265 4.135514 19 H 4.625180 4.363358 5.434097 5.872311 4.932142 20 C 3.423503 4.480176 4.752257 4.021976 3.736098 21 H 2.492615 4.281261 4.366687 2.913309 2.822462 22 H 4.056401 5.470689 5.862958 4.563504 4.090714 23 C 3.765953 4.611908 2.761451 2.753088 4.616992 24 H 4.190672 5.527788 3.664037 2.622076 4.905949 25 H 4.604041 4.684293 2.414852 3.813032 5.543742 26 C 4.108700 5.109763 3.667307 3.193728 4.804240 27 H 5.186695 6.124078 4.448713 4.012245 5.837701 28 H 3.701154 5.429687 4.364625 2.616056 4.183834 29 C 4.333464 4.505157 3.468557 4.158323 5.082465 30 H 3.899897 3.433903 2.531609 4.155649 4.780975 31 H 5.424197 5.184148 3.914052 5.153985 6.200257 32 C 4.457538 4.980030 4.631083 4.570658 4.959761 33 H 5.262998 5.182378 5.044692 5.622234 5.781543 34 H 5.077965 6.040245 5.512033 4.811028 5.446327 11 12 13 14 15 11 C 0.000000 12 H 1.123493 0.000000 13 H 1.123697 1.807656 0.000000 14 C 1.528129 2.172632 2.164464 0.000000 15 H 2.163707 3.080058 2.391424 1.122425 0.000000 16 H 2.152437 2.392569 2.532486 1.122046 1.805342 17 C 2.566077 2.941640 3.504260 1.520932 2.171201 18 H 2.581613 2.679930 3.679846 2.177100 3.009632 19 H 3.377616 3.525018 4.251611 2.167816 2.827310 20 C 3.537966 4.194287 4.340076 2.521598 2.512644 21 H 3.334123 4.171508 4.022686 2.695658 2.468099 22 H 4.084622 4.813043 4.700352 2.807923 2.468897 23 C 5.499430 6.039324 6.258737 5.630626 5.697534 24 H 6.249324 6.884933 6.883260 6.413079 6.327729 25 H 6.074254 6.441565 6.914075 6.279495 6.503170 26 C 5.549013 6.144007 6.372484 5.257767 5.251418 27 H 6.658855 7.236066 7.484555 6.295587 6.256460 28 H 5.315621 6.077367 6.008528 4.905923 4.672828 29 C 5.048673 5.451573 6.025905 4.593029 4.840231 30 H 4.365426 4.623091 5.400532 4.170735 4.621219 31 H 6.017605 6.299179 7.039580 5.535487 5.855805 32 C 4.770303 5.250913 5.690747 3.884414 4.021808 33 H 5.096562 5.378189 6.078242 4.117977 4.454741 34 H 5.648065 6.233117 6.473855 4.659665 4.572283 16 17 18 19 20 16 H 0.000000 17 C 2.167116 0.000000 18 H 2.833118 1.122514 0.000000 19 H 2.270251 1.122063 1.804246 0.000000 20 C 3.339819 1.518155 2.167474 2.160253 0.000000 21 H 3.720537 2.164436 2.577048 3.089664 1.123973 22 H 3.413435 2.156633 3.089060 2.446534 1.122837 23 C 6.702918 4.886320 4.440440 5.778886 4.139117 24 H 7.516073 5.794327 5.450871 6.719854 4.910704 25 H 7.299601 5.414410 4.782624 6.219772 4.836375 26 C 6.268522 4.273904 4.062661 5.004234 3.216608 27 H 7.272628 5.227916 5.037920 5.840687 4.086002 28 H 5.934275 4.116062 4.176927 4.895646 2.839686 29 C 5.466088 3.321693 3.003304 3.853582 2.548484 30 H 5.039814 2.986456 2.330763 3.624128 2.714752 31 H 6.317394 4.152400 3.755595 4.472311 3.481561 32 C 4.617966 2.540179 2.727428 2.837527 1.516464 33 H 4.629954 2.632509 2.756705 2.498552 2.162223 34 H 5.368940 3.449393 3.805929 3.657316 2.156794 21 22 23 24 25 21 H 0.000000 22 H 1.808610 0.000000 23 C 3.474246 5.037425 0.000000 24 H 4.117564 5.681997 1.123236 0.000000 25 H 4.337128 5.810259 1.122398 1.809532 0.000000 26 C 2.806057 3.985753 1.529404 2.166606 2.177332 27 H 3.792738 4.720826 2.160840 2.448294 2.499789 28 H 2.239065 3.391771 2.163015 2.481973 3.097926 29 C 2.651810 3.457802 2.550984 3.501163 2.812878 30 H 2.750713 3.793873 2.567183 3.665869 2.676847 31 H 3.740378 4.292825 3.140191 4.034915 3.052758 32 C 2.166096 2.157648 3.784387 4.617349 4.262712 33 H 3.073865 2.655262 4.652055 5.568117 4.941747 34 H 2.659906 2.316566 4.156132 4.787833 4.713084 26 27 28 29 30 26 C 0.000000 27 H 1.121441 0.000000 28 H 1.122621 1.806027 0.000000 29 C 1.518799 2.167461 2.173665 0.000000 30 H 2.179161 3.011040 2.837523 1.122970 0.000000 31 H 2.160385 2.285255 3.004339 1.122827 1.802721 32 C 2.541938 3.137559 2.556659 1.517408 2.156569 33 H 3.477049 3.954789 3.652074 2.155844 2.565353 34 H 2.697377 2.980030 2.489462 2.158958 3.082654 31 32 33 34 31 H 0.000000 32 C 2.154551 0.000000 33 H 2.362422 1.122696 0.000000 34 H 2.571014 1.122757 1.806783 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): 0.9418755 0.6959549 0.4988176 Leave Link 202 at Wed May 5 10:24:12 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 Wed May 5 10:24:12 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= 441.632374060 ECS= 5.556547846 EG= 0.606771435 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 447.795693342 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 523.8037225848 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 Wed May 5 10:24:12 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 Wed May 5 10:24:12 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 10:24:12 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) SCF restart from the checkpoint file: /work/mvacher/gdv/OniomCI/s1_oniom_cas_631gd_am1.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 Wed May 5 10:24:12 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= 0.105382047559033E-02 DIIS: error= 6.31D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.105382047559033E-02 IErMin= 1 ErrMin= 6.31D-09 ErrMax= 6.31D-09 EMaxC= 1.00D-01 BMatC= 2.93D-15 BMatP= 2.93D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.75D-09 MaxDP=3.90D-08 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=2.75D-09 MaxDP=3.90D-08 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.105382047559E-02 A.U. after 2 cycles Convg = 0.2750D-08 -V/T = 1.0000 KE=-5.225941661466D+01 PE=-9.440836093724D+02 EE= 4.725403572228D+02 Leave Link 502 at Wed May 5 10:24:12 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 Wed May 5 10:24:13 2010, MaxMem= 117964800 cpu: 0.0 (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 Wed May 5 10:24:13 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 Wed May 5 10:24:14 2010, MaxMem= 117964800 cpu: 0.0 (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 Wed May 5 10:24:14 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=1.96D-01 Max=4.18D+00 NDo= 105 AX will form 105 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 105 RMS=4.38D-02 Max=5.28D-01 NDo= 105 LinEq1: Iter= 2 NonCon= 105 RMS=6.32D-03 Max=9.60D-02 NDo= 105 LinEq1: Iter= 3 NonCon= 105 RMS=1.01D-03 Max=2.33D-02 NDo= 105 LinEq1: Iter= 4 NonCon= 105 RMS=2.28D-04 Max=5.91D-03 NDo= 105 LinEq1: Iter= 5 NonCon= 105 RMS=4.95D-05 Max=7.56D-04 NDo= 105 LinEq1: Iter= 6 NonCon= 104 RMS=6.82D-06 Max=1.13D-04 NDo= 105 LinEq1: Iter= 7 NonCon= 80 RMS=1.43D-06 Max=2.39D-05 NDo= 105 LinEq1: Iter= 8 NonCon= 24 RMS=2.38D-07 Max=3.18D-06 NDo= 105 LinEq1: Iter= 9 NonCon= 3 RMS=2.96D-08 Max=3.82D-07 NDo= 105 LinEq1: Iter= 10 NonCon= 0 RMS=3.41D-09 Max=2.97D-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 113.15 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 Wed May 5 10:24:16 2010, MaxMem= 117964800 cpu: 2.0 (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 -- -1.45742 -1.35245 -1.34281 -1.18406 -1.16018 Alpha occ. eigenvalues -- -1.14008 -0.98891 -0.97156 -0.85671 -0.83926 Alpha occ. eigenvalues -- -0.81646 -0.75562 -0.74243 -0.61835 -0.60968 Alpha occ. eigenvalues -- -0.59761 -0.59298 -0.56627 -0.55387 -0.53684 Alpha occ. eigenvalues -- -0.52404 -0.52007 -0.51586 -0.49973 -0.48226 Alpha occ. eigenvalues -- -0.47308 -0.46279 -0.45468 -0.43800 -0.43207 Alpha occ. eigenvalues -- -0.42891 -0.42474 -0.41630 -0.40780 -0.40589 Alpha occ. eigenvalues -- -0.39937 -0.34118 -0.32081 Alpha virt. eigenvalues -- 0.00984 0.01852 0.08946 0.13314 0.13780 Alpha virt. eigenvalues -- 0.14173 0.14246 0.14556 0.14811 0.14949 Alpha virt. eigenvalues -- 0.15624 0.15871 0.15972 0.16052 0.16371 Alpha virt. eigenvalues -- 0.16420 0.16565 0.16973 0.17227 0.17429 Alpha virt. eigenvalues -- 0.17544 0.17629 0.17996 0.18129 0.18302 Alpha virt. eigenvalues -- 0.18710 0.18841 0.19139 0.19394 0.19562 Alpha virt. eigenvalues -- 0.19676 0.19817 0.20024 0.20152 0.20327 Alpha virt. eigenvalues -- 0.20879 0.21210 0.22632 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.45742 -1.35245 -1.34281 -1.18406 -1.16018 1 1 C 1S 0.33289 -0.30868 -0.14194 -0.04320 -0.32219 2 1PX 0.00419 0.04751 -0.05797 -0.10672 0.00015 3 1PY 0.03902 0.02931 -0.05631 -0.10552 0.05177 4 1PZ 0.01421 -0.03354 0.02968 0.04851 -0.02268 5 2 C 1S 0.26921 -0.13531 -0.19688 -0.20357 -0.18358 6 1PX -0.05043 0.07109 0.00495 -0.01638 0.08017 7 1PY 0.05394 0.03005 -0.05683 -0.05959 0.05425 8 1PZ -0.03171 0.01580 0.03260 0.02416 0.01859 9 3 C 1S 0.26913 0.06263 -0.23609 -0.16016 0.09988 10 1PX -0.07533 0.00350 0.05544 0.04114 -0.00434 11 1PY 0.01045 0.07738 -0.00075 0.07825 0.09973 12 1PZ -0.02627 -0.00938 0.03247 0.00617 -0.03996 13 4 C 1S 0.33194 0.23346 -0.25326 0.05674 0.30642 14 1PX -0.03038 0.00611 0.01745 0.03186 -0.01650 15 1PY -0.02340 0.07967 0.05313 0.15779 0.00472 16 1PZ 0.02089 0.03740 0.00810 0.03583 -0.02731 17 5 C 1S 0.27152 0.05953 -0.23002 -0.12940 0.22689 18 1PX 0.03026 0.04874 -0.03259 0.02901 0.06059 19 1PY -0.04145 0.05805 0.03925 0.08130 0.03773 20 1PZ 0.06203 0.02657 -0.03835 -0.00014 0.03470 21 6 C 1S 0.27253 -0.14172 -0.18700 -0.17393 -0.05554 22 1PX 0.05405 0.00061 -0.05748 -0.04953 0.01161 23 1PY 0.00320 0.06451 -0.02643 -0.04020 0.11737 24 1PZ 0.05981 -0.04595 -0.01903 -0.00597 -0.04599 25 7 H 1S 0.07744 -0.04998 -0.05106 -0.05614 -0.07367 26 8 H 1S 0.07768 0.03094 -0.06662 -0.03982 0.03477 27 9 H 1S 0.07880 0.03033 -0.06452 -0.02676 0.08391 28 10 H 1S 0.07932 -0.05335 -0.04630 -0.04360 -0.02355 29 11 C 1S 0.22991 -0.34725 0.06397 0.31287 -0.21922 30 1PX 0.01848 -0.00460 -0.04574 -0.06140 -0.08255 31 1PY 0.06292 -0.07037 0.00733 0.01834 -0.02313 32 1PZ 0.00154 -0.01202 0.04263 0.04710 0.06404 33 12 H 1S 0.07515 -0.11511 0.02123 0.10860 -0.07951 34 13 H 1S 0.07057 -0.11153 0.01795 0.11125 -0.08071 35 14 C 1S 0.19940 -0.29919 0.22279 0.32438 0.15893 36 1PX 0.04735 -0.06350 0.02262 0.04539 -0.02341 37 1PY 0.01660 0.00268 0.04563 -0.04692 0.08327 38 1PZ -0.00976 0.02341 0.03727 -0.03335 0.09507 39 15 H 1S 0.07232 -0.10183 0.08022 0.10362 0.06215 40 16 H 1S 0.05888 -0.09548 0.07352 0.12070 0.06044 41 17 C 1S 0.19705 -0.17835 0.33881 0.03054 0.34940 42 1PX -0.00344 0.01578 -0.02608 -0.01945 -0.04760 43 1PY 0.00930 0.05015 0.05295 -0.12644 0.02613 44 1PZ -0.03915 0.05181 -0.03360 -0.04712 -0.02314 45 18 H 1S 0.08546 -0.06610 0.11015 0.00368 0.09440 46 19 H 1S 0.06020 -0.05329 0.11687 0.00436 0.12950 47 20 C 1S 0.19097 -0.00897 0.38932 -0.25748 0.22532 48 1PX 0.02936 0.02208 0.04394 -0.03612 -0.02455 49 1PY -0.01512 0.07109 -0.01495 -0.06772 -0.11235 50 1PZ 0.01005 0.01387 0.05379 -0.05088 0.00509 51 21 H 1S 0.09173 -0.00044 0.12075 -0.08382 0.07075 52 22 H 1S 0.05993 -0.00882 0.12989 -0.08631 0.08990 53 23 C 1S 0.23262 0.34034 -0.07190 0.36863 0.10229 54 1PX -0.04047 -0.05738 -0.00645 -0.04210 0.02165 55 1PY -0.05172 -0.02937 0.05137 0.01385 -0.08520 56 1PZ 0.00981 0.03468 0.03570 0.02970 -0.07893 57 24 H 1S 0.07134 0.10801 -0.02575 0.13167 0.04274 58 25 H 1S 0.07600 0.11386 -0.02237 0.12730 0.02852 59 26 C 1S 0.20642 0.35346 0.10889 0.26820 -0.23199 60 1PX 0.01867 0.03695 -0.02989 0.08091 0.02572 61 1PY -0.04587 -0.05597 -0.01776 -0.00617 0.01530 62 1PZ -0.00441 0.00047 0.06053 -0.07260 -0.09961 63 27 H 1S 0.06105 0.11400 0.03839 0.09739 -0.09188 64 28 H 1S 0.08000 0.12210 0.04419 0.07687 -0.07053 65 29 C 1S 0.19297 0.28858 0.25624 -0.05523 -0.34344 66 1PX -0.02002 -0.01126 -0.07639 0.09298 0.02299 67 1PY -0.00028 0.02991 -0.00933 0.05755 -0.04527 68 1PZ -0.03468 -0.05681 0.00654 -0.07887 0.01588 69 30 H 1S 0.08863 0.10231 0.07682 -0.02137 -0.09596 70 31 H 1S 0.05820 0.09484 0.08227 -0.01601 -0.13063 71 32 C 1S 0.17147 0.15816 0.36698 -0.32062 -0.13347 72 1PX 0.01856 0.05298 0.01073 0.02026 -0.10445 73 1PY -0.01827 0.02544 -0.04637 0.04262 -0.08029 74 1PZ -0.03347 -0.02503 -0.05198 0.02482 0.00059 75 33 H 1S 0.05569 0.04500 0.12679 -0.11705 -0.03570 76 34 H 1S 0.05561 0.05904 0.12037 -0.10845 -0.05822 6 7 8 9 10 O O O O O Eigenvalues -- -1.14008 -0.98891 -0.97156 -0.85671 -0.83926 1 1 C 1S 0.05200 0.23992 0.14412 -0.05546 -0.20750 2 1PX -0.14261 0.08673 -0.08122 0.19792 -0.06179 3 1PY 0.06995 0.06119 -0.12873 -0.13676 0.00444 4 1PZ -0.12600 -0.02362 0.03741 0.20319 -0.02810 5 2 C 1S -0.39998 0.18841 -0.11043 0.29165 -0.00276 6 1PX -0.08023 -0.09192 -0.07114 -0.05474 0.16721 7 1PY -0.08041 -0.06505 -0.06760 -0.13498 0.09877 8 1PZ -0.02634 -0.02399 -0.01049 0.03711 0.03428 9 3 C 1S -0.44867 -0.18222 -0.09434 -0.26229 0.22489 10 1PX 0.02383 -0.00242 0.01484 -0.08034 0.04533 11 1PY 0.07398 -0.10742 0.10447 -0.15530 -0.07754 12 1PZ -0.02954 0.03710 -0.02812 -0.00971 0.03817 13 4 C 1S -0.05164 -0.23546 0.18007 0.00917 -0.14345 14 1PX -0.14769 0.01007 0.05214 -0.24207 -0.00214 15 1PY 0.06675 0.11750 0.12948 0.05377 -0.12359 16 1PZ -0.12164 0.02886 0.01321 -0.19769 0.02280 17 5 C 1S 0.40806 -0.17045 -0.10122 0.36847 0.04424 18 1PX -0.08779 -0.07562 0.07626 0.07667 -0.08774 19 1PY -0.07932 -0.03995 0.08164 0.17327 -0.04622 20 1PZ -0.01516 -0.02550 0.02852 -0.00225 -0.03580 21 6 C 1S 0.45631 0.12701 -0.13308 -0.35130 0.06378 22 1PX 0.01552 -0.00064 -0.02182 0.09737 -0.04538 23 1PY 0.08371 -0.09259 -0.08744 0.18345 0.08610 24 1PZ -0.01266 0.04622 0.03313 -0.03209 -0.06008 25 7 H 1S -0.15452 0.07590 -0.03575 0.18093 0.00340 26 8 H 1S -0.17313 -0.07341 -0.03186 -0.16639 0.12050 27 9 H 1S 0.15663 -0.06019 -0.03323 0.21390 0.03277 28 10 H 1S 0.17471 0.04513 -0.04692 -0.20205 0.06257 29 11 C 1S 0.01439 -0.22963 0.28523 0.08252 0.11993 30 1PX -0.01430 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0.01516 0.12594 50 1PZ -0.01199 -0.01372 0.04748 0.00325 -0.07328 51 21 H 1S 0.02493 0.08434 0.06816 0.00603 0.15515 52 22 H 1S -0.00304 0.09399 0.09979 0.00472 0.16008 53 23 C 1S -0.02436 0.24296 0.25211 -0.09740 -0.12970 54 1PX -0.03475 -0.03413 0.05108 -0.10652 -0.08110 55 1PY 0.02985 0.12041 -0.07195 0.04077 0.10639 56 1PZ -0.01270 0.05500 -0.09450 -0.04287 0.09076 57 24 H 1S 0.00579 0.11019 0.11130 -0.00455 -0.05359 58 25 H 1S -0.02973 0.09084 0.09463 -0.10654 -0.06507 59 26 C 1S 0.04420 0.22629 -0.23909 0.09702 0.29544 60 1PX -0.01478 0.06952 0.04070 -0.05612 -0.05913 61 1PY 0.00149 0.04729 -0.00340 0.02724 0.09241 62 1PZ 0.00089 -0.11394 -0.12387 -0.02489 -0.04683 63 27 H 1S 0.01639 0.10192 -0.10807 0.04412 0.15581 64 28 H 1S 0.02987 0.08315 -0.07316 0.08303 0.17109 65 29 C 1S 0.02866 -0.24255 -0.25166 -0.05065 -0.23282 66 1PX -0.01487 0.06247 -0.08709 -0.02733 -0.01762 67 1PY 0.01474 0.04090 -0.07501 0.03256 0.08778 68 1PZ -0.00259 -0.09517 0.05871 -0.02715 -0.13784 69 30 H 1S 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H 1S 0.92699 47 20 C 1S 1.22067 48 1PX 0.99530 49 1PY 0.93608 50 1PZ 1.01005 51 21 H 1S 0.90701 52 22 H 1S 0.92824 53 23 C 1S 1.20636 54 1PX 0.99141 55 1PY 0.93326 56 1PZ 0.98683 57 24 H 1S 0.91341 58 25 H 1S 0.91368 59 26 C 1S 1.22221 60 1PX 0.98575 61 1PY 0.98690 62 1PZ 0.95668 63 27 H 1S 0.92285 64 28 H 1S 0.91644 65 29 C 1S 1.21956 66 1PX 0.96913 67 1PY 1.00606 68 1PZ 0.96626 69 30 H 1S 0.90871 70 31 H 1S 0.92728 71 32 C 1S 1.21824 72 1PX 0.95444 73 1PY 0.98604 74 1PZ 0.99222 75 33 H 1S 0.92359 76 34 H 1S 0.92552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.077262 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079366 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127284 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124753 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 0.913407 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 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.913678 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.151537 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.922848 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.916441 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 4.160999 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908710 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 0.927276 0.000000 0.000000 0.000000 32 C 0.000000 4.150948 0.000000 0.000000 33 H 0.000000 0.000000 0.923592 0.000000 34 H 0.000000 0.000000 0.000000 0.925519 Mulliken atomic charges: 1 1 C -0.077262 2 C -0.127934 3 C -0.126961 4 C -0.079366 5 C -0.127284 6 C -0.124753 7 H 0.132185 8 H 0.132271 9 H 0.132240 10 H 0.132339 11 C -0.118725 12 H 0.084674 13 H 0.086749 14 C -0.150725 15 H 0.079859 16 H 0.076768 17 C -0.154931 18 H 0.088026 19 H 0.073011 20 C -0.162105 21 H 0.092994 22 H 0.071756 23 C -0.117875 24 H 0.086593 25 H 0.086322 26 C -0.151537 27 H 0.077152 28 H 0.083559 29 C -0.160999 30 H 0.091290 31 H 0.072724 32 C -0.150948 33 H 0.076408 34 H 0.074481 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077262 2 C 0.004251 3 C 0.005310 4 C -0.079366 5 C 0.004957 6 C 0.007586 11 C 0.052698 14 C 0.005903 17 C 0.006106 20 C 0.002646 23 C 0.055040 26 C 0.009175 29 C 0.003016 32 C -0.000059 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.082382 2 C -0.120078 3 C -0.120197 4 C -0.088305 5 C -0.124197 6 C -0.121826 7 H 0.120593 8 H 0.120307 9 H 0.119315 10 H 0.119257 11 C 0.026122 12 H 0.026874 13 H 0.025336 14 C -0.029157 15 H 0.017669 16 H 0.009453 17 C -0.035484 18 H 0.030460 19 H 0.007734 20 C -0.039103 21 H 0.040685 22 H 0.006393 23 C 0.031574 24 H 0.025281 25 H 0.029506 26 C -0.040201 27 H 0.012158 28 H 0.021588 29 C -0.044448 30 H 0.038324 31 H 0.006955 32 C -0.011808 33 H 0.012422 34 H 0.009149 Sum of APT charges= -0.00003 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.082382 2 C 0.000515 3 C 0.000110 4 C -0.088305 5 C -0.004883 6 C -0.002569 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.078332 12 H 0.000000 13 H 0.000000 14 C -0.002035 15 H 0.000000 16 H 0.000000 17 C 0.002710 18 H 0.000000 19 H 0.000000 20 C 0.007975 21 H 0.000000 22 H 0.000000 23 C 0.086361 24 H 0.000000 25 H 0.000000 26 C -0.006455 27 H 0.000000 28 H 0.000000 29 C 0.000832 30 H 0.000000 31 H 0.000000 32 C 0.009763 33 H 0.000000 34 H 0.000000 Sum of APT charges= -0.00003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4889 Y= 0.2762 Z= 0.6658 Tot= 0.8710 N-N= 5.238037225848D+02 E-N=-9.440836093817D+02 KE=-5.225941661466D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.457421 -1.403174 2 O -1.352451 -1.305449 3 O -1.342811 -1.299501 4 O -1.184062 -1.142555 5 O -1.160178 -1.120472 6 O -1.140078 -1.095406 7 O -0.988912 -0.961032 8 O -0.971559 -0.945861 9 O -0.856712 -0.840743 10 O -0.839256 -0.840107 11 O -0.816457 -0.812796 12 O -0.755622 -0.757925 13 O -0.742433 -0.769446 14 O -0.618347 -0.629026 15 O -0.609682 -0.633657 16 O -0.597609 -0.623044 17 O -0.592984 -0.581019 18 O -0.566274 -0.596764 19 O -0.553866 -0.578244 20 O -0.536841 -0.542984 21 O -0.524043 -0.558615 22 O -0.520070 -0.537302 23 O -0.515864 -0.534649 24 O -0.499731 -0.496154 25 O -0.482264 -0.513197 26 O -0.473084 -0.508153 27 O -0.462792 -0.497335 28 O -0.454676 -0.489908 29 O -0.437998 -0.444297 30 O -0.432073 -0.478950 31 O -0.428910 -0.470543 32 O -0.424745 -0.465656 33 O -0.416298 -0.468495 34 O -0.407805 -0.472427 35 O -0.405889 -0.472675 36 O -0.399371 -0.455799 37 O -0.341175 -0.400438 38 O -0.320812 -0.385912 39 V 0.009837 -0.296818 40 V 0.018517 -0.290358 41 V 0.089457 -0.258951 42 V 0.133144 -0.280741 43 V 0.137798 -0.277642 44 V 0.141731 -0.291442 45 V 0.142460 -0.275465 46 V 0.145556 -0.267236 47 V 0.148108 -0.312032 48 V 0.149494 -0.261060 49 V 0.156244 -0.225459 50 V 0.158713 -0.237019 51 V 0.159717 -0.260813 52 V 0.160523 -0.263113 53 V 0.163710 -0.259787 54 V 0.164198 -0.252447 55 V 0.165649 -0.278581 56 V 0.169730 -0.270434 57 V 0.172275 -0.273850 58 V 0.174286 -0.291697 59 V 0.175443 -0.289962 60 V 0.176289 -0.255966 61 V 0.179956 -0.253886 62 V 0.181293 -0.271844 63 V 0.183018 -0.237313 64 V 0.187099 -0.256217 65 V 0.188413 -0.264198 66 V 0.191391 -0.235992 67 V 0.193944 -0.215131 68 V 0.195619 -0.222177 69 V 0.196763 -0.211320 70 V 0.198167 -0.233069 71 V 0.200237 -0.245519 72 V 0.201522 -0.265188 73 V 0.203270 -0.203177 74 V 0.208790 -0.206146 75 V 0.212099 -0.163605 76 V 0.226320 -0.185964 Total kinetic energy from orbitals=-5.225941661466D+01 Exact polarizability: 113.000 19.176 134.527 15.643 -10.762 91.910 Approx polarizability: 90.089 11.744 101.846 21.429 -14.141 69.449 Leave Link 601 at Wed May 5 10:24:16 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 Wed May 5 10:24:17 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 Wed May 5 10:24:17 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 Wed May 5 10:24:17 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.92360255D-01 1.08647654D-01 2.61954772D-01 Polarizability= 1.12999738D+02 1.91756336D+01 1.34526762D+02 1.56434685D+01-1.07623520D+01 9.19097721D+01 HyperPolar = 4.04320586D+01 2.54212644D+01 1.82478263D+01 -5.43142161D+01-1.56687510D+01-1.76262734D+01 -4.78153510D+01-1.10412953D+00-2.42741351D+00 -1.86672500D+00 Cartesian Forces: Max 0.062902780 RMS 0.016446752 Leave Link 716 at Wed May 5 10:24:17 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 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Wed May 5 10:24:17 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 198.9072942709 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 Wed May 5 10:24:17 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 9.368D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed May 5 10:24:18 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 10:24:18 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/s1_oniom_cas_631gd_am1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed May 5 10:24:18 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 Wed May 5 10:24:19 2010, MaxMem= 117964800 cpu: 1.3 (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 -230.589045 ITN= 1 MaxIt= 64 E= -230.5890445084 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5890445088 DE=-4.09D-10 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7410113627 ( 1) 0.9196178 ( 17) 0.1513907 ( 7)-0.1081409 ( 14)-0.1059418 ( 3)-0.1055599 ( 11)-0.1010083 ( 6) 0.0983935 ( 20) 0.0937765 ( 31)-0.0931153 ( 22)-0.0930992 ( 52) 0.0916364 ( 47)-0.0913866 ( 36) 0.0876162 ( 64) 0.0866792 ( 101)-0.0453169 ( 60)-0.0429506 ( 29)-0.0420789 ( 67) 0.0420231 ( 69)-0.0389964 ( 40)-0.0364829 ( 42)-0.0287220 ( 59)-0.0283326 ( 58) 0.0259199 ( 125)-0.0248865 ( 105)-0.0243067 ( 123) 0.0239895 ( 78)-0.0229621 ( 142)-0.0222374 ( 53) 0.0156931 ( 70) 0.0146081 ( 51) 0.0137009 ( 163)-0.0127101 ( 151) 0.0120721 ( 39)-0.0117752 ( 166)-0.0116438 ( 77) 0.0116098 ( 149)-0.0115881 ( 168) 0.0114087 ( 84)-0.0113262 ( 98) 0.0112105 ( 162) 0.0105505 ( 158) 0.0103972 ( 135) 0.0100663 ( 133) 0.0098091 ( 110) 0.0096846 ( 171) 0.0096387 ( 129)-0.0095720 ( 13) 0.0094482 ( 145) 0.0093339 ( 132) 0.0092757 ( ( 2) EIGENVALUE -230.5890445090 ( 2) 0.4475194 ( 9) 0.4382338 ( 5)-0.4232600 ( 4) 0.4195670 ( 24)-0.2123611 ( 30) 0.2037543 ( 34) 0.1510081 ( 12)-0.1505924 ( 25)-0.1495507 ( 49) 0.1427576 ( 21) 0.1099242 ( 19) 0.0823805 ( 45)-0.0728374 ( 79)-0.0665970 ( 61)-0.0643559 ( 81) 0.0640828 ( 38)-0.0631769 ( 99)-0.0600703 ( 96) 0.0583482 ( 90)-0.0577899 ( 76) 0.0567198 ( 112) 0.0538312 ( 95) 0.0479289 ( 15) 0.0417593 ( 150)-0.0393419 ( 33)-0.0366267 ( 54) 0.0337517 ( 143)-0.0333276 ( 94)-0.0333118 ( 87)-0.0326068 ( 127) 0.0321667 ( 88) 0.0298112 ( 92) 0.0285563 ( 118) 0.0283704 ( 148)-0.0276080 ( 164) 0.0235682 ( 141)-0.0234440 ( 85) 0.0177350 ( 154) 0.0174702 ( 66)-0.0139388 ( 124)-0.0130029 ( 108)-0.0120497 ( 156) 0.0119001 ( 13) 0.0113442 ( 72) 0.0113083 ( 134) 0.0111610 ( 120)-0.0100041 ( 114) 0.0099984 ( 152)-0.0096802 ( 139) 0.0094245 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.183560D+01 2 -0.120236D-06 0.144062D+01 3 0.190442D-06 0.788279D-07 0.141867D+01 4 0.474076D-06 -0.138264D-06 -0.731463D-07 0.587163D+00 5 0.358845D-07 0.105694D-06 0.158136D-06 0.130052D-05 0.577221D+00 6 -0.260742D-07 -0.251623D-06 -0.276297D-06 -0.187400D-06 0.631915D-06 6 6 0.140725D+00 MCSCF converged. Leave Link 510 at Wed May 5 10:27:14 2010, MaxMem= 117964800 cpu: 174.5 (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 Wed May 5 10:27:14 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 Wed May 5 10:27:15 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 Wed May 5 10:28:05 2010, MaxMem= 117964800 cpu: 49.7 (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 -0.46823 0.21412 -0.20264 0.55056 0.54833 2 2S -0.01312 0.00596 -0.00562 0.01548 0.01527 3 2PX -0.00006 -0.00010 -0.00006 0.00011 0.00005 4 2PY -0.00013 0.00009 -0.00004 0.00023 0.00020 5 2PZ -0.00009 -0.00004 -0.00007 -0.00001 0.00002 6 3S 0.00322 -0.00073 0.00212 -0.01325 -0.00741 7 3PX 0.00024 0.00099 0.00086 -0.00213 -0.00015 8 3PY -0.00029 -0.00005 -0.00036 -0.00311 -0.00084 9 3PZ 0.00030 0.00056 0.00072 0.00076 0.00038 10 4XX 0.00104 -0.00064 0.00024 -0.00065 -0.00095 11 4YY 0.00113 -0.00051 0.00049 -0.00083 -0.00103 12 4ZZ 0.00113 -0.00051 0.00050 -0.00085 -0.00103 13 4XY -0.00007 0.00000 -0.00005 0.00002 0.00001 14 4XZ 0.00005 -0.00005 -0.00006 0.00024 0.00015 15 4YZ 0.00002 -0.00007 -0.00002 -0.00025 -0.00024 16 2 C 1S -0.12963 0.67896 0.47269 -0.38496 -0.01136 17 2S -0.00366 0.01896 0.01324 -0.01083 -0.00030 18 2PX -0.00006 -0.00011 -0.00008 0.00008 0.00008 19 2PY -0.00013 0.00014 0.00018 -0.00014 0.00005 20 2PZ -0.00005 -0.00003 -0.00009 0.00009 0.00002 21 3S 0.00184 -0.00656 -0.00762 0.01182 -0.00025 22 3PX 0.00068 0.00043 0.00048 -0.00168 -0.00082 23 3PY 0.00098 -0.00044 -0.00109 0.00269 -0.00079 24 3PZ 0.00014 0.00034 0.00053 -0.00188 -0.00006 25 4XX 0.00032 -0.00148 -0.00069 0.00025 -0.00009 26 4YY 0.00018 -0.00147 -0.00069 0.00037 0.00019 27 4ZZ 0.00028 -0.00156 -0.00093 0.00060 -0.00003 28 4XY -0.00005 0.00001 0.00018 -0.00021 0.00005 29 4XZ 0.00002 0.00009 0.00015 -0.00020 -0.00009 30 4YZ 0.00004 -0.00008 -0.00007 0.00011 -0.00001 31 3 C 1S 0.41976 0.38116 -0.36672 0.41351 -0.50953 32 2S 0.01178 0.01060 -0.01024 0.01162 -0.01423 33 2PX -0.00015 -0.00006 0.00014 -0.00017 0.00020 34 2PY -0.00008 0.00010 0.00007 -0.00002 -0.00003 35 2PZ 0.00005 -0.00004 0.00000 -0.00005 0.00006 36 3S -0.00402 -0.00205 0.00498 -0.01140 0.00846 37 3PX 0.00051 -0.00029 -0.00068 0.00313 -0.00143 38 3PY 0.00085 -0.00090 -0.00083 0.00037 0.00048 39 3PZ -0.00015 0.00017 -0.00003 0.00150 -0.00071 40 4XX -0.00091 -0.00089 0.00067 -0.00057 0.00091 41 4YY -0.00093 -0.00098 0.00055 -0.00029 0.00065 42 4ZZ -0.00098 -0.00093 0.00081 -0.00070 0.00096 43 4XY 0.00010 -0.00007 -0.00016 0.00007 0.00004 44 4XZ 0.00003 0.00006 -0.00004 0.00017 -0.00019 45 4YZ 0.00002 -0.00002 0.00005 -0.00014 0.00017 46 4 C 1S 0.54866 -0.09011 -0.30795 -0.36351 0.55542 47 2S 0.01537 -0.00256 -0.00858 -0.01027 0.01546 48 2PX -0.00018 -0.00005 0.00012 0.00009 -0.00012 49 2PY -0.00011 0.00007 0.00007 0.00018 -0.00020 50 2PZ 0.00008 -0.00010 -0.00001 -0.00002 0.00008 51 3S -0.00467 0.00022 0.00472 0.01059 -0.00912 52 3PX 0.00031 0.00084 -0.00114 -0.00117 0.00026 53 3PY -0.00009 -0.00011 -0.00034 -0.00324 0.00158 54 3PZ 0.00021 0.00067 -0.00072 -0.00020 -0.00025 55 4XX -0.00126 0.00026 0.00052 0.00041 -0.00093 56 4YY -0.00117 0.00015 0.00060 0.00037 -0.00081 57 4ZZ -0.00124 0.00025 0.00054 0.00050 -0.00104 58 4XY 0.00001 0.00007 -0.00008 0.00006 -0.00011 59 4XZ 0.00007 0.00005 -0.00020 -0.00024 0.00029 60 4YZ 0.00008 0.00003 -0.00006 0.00007 -0.00008 61 5 C 1S 0.09597 -0.51970 0.53592 0.27974 -0.09983 62 2S 0.00273 -0.01457 0.01501 0.00787 -0.00278 63 2PX -0.00013 -0.00005 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-0.01022 0.00333 -0.00030 -0.00092 83 3PY 0.01452 0.00357 -0.00094 0.00006 0.00084 84 3PZ -0.00007 -0.00015 0.00058 -0.00037 -0.00006 85 4XX -0.00029 -0.00090 0.00099 -0.00002 0.00002 86 4YY 0.00218 0.00224 -0.00007 0.00009 -0.00009 87 4ZZ -0.00097 -0.00045 -0.00090 -0.00003 0.00000 88 4XY 0.00053 0.00016 0.00028 -0.00001 0.00000 89 4XZ 0.00001 0.00000 0.00001 0.00034 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00109 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00006 -0.00002 -0.00006 0.00001 0.00000 93 8 H 1S 0.00002 0.00009 -0.00001 0.00004 0.00000 94 2S 0.00042 0.00131 0.00001 0.00037 0.00000 95 9 H 1S 0.03882 0.01213 0.04069 0.01928 -0.00053 96 2S 0.02124 0.00958 0.03215 0.01516 -0.00102 97 10 H 1S -0.00150 -0.00394 -0.00046 -0.00058 0.00004 98 2S -0.00381 -0.00872 -0.00306 -0.00085 0.00037 99 11 H 1S 0.00002 0.00002 0.00010 -0.00003 0.00000 100 2S 0.00035 0.00009 0.00150 -0.00019 0.00000 101 12 H 1S -0.00141 -0.00069 -0.00321 -0.00098 -0.00001 102 2S -0.00372 -0.00232 -0.00629 -0.00409 -0.00022 71 72 73 74 75 71 4YY 0.00160 72 4ZZ -0.00013 0.00061 73 4XY 0.00000 0.00000 0.00156 74 4XZ 0.00000 0.00000 0.00000 0.00107 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 76 6 C 1S -0.00015 0.00000 -0.00012 0.00000 0.00000 77 2S 0.00219 -0.00036 0.00144 0.00003 0.00000 78 2PX 0.00272 -0.00020 0.00000 0.00000 0.00000 79 2PY 0.00133 -0.00065 0.00269 0.00008 0.00002 80 2PZ 0.00006 0.00000 0.00001 0.00038 0.00136 81 3S 0.00234 -0.00097 0.00051 0.00001 -0.00001 82 3PX 0.00212 -0.00020 0.00022 0.00000 0.00000 83 3PY 0.00010 -0.00105 0.00027 0.00003 0.00001 84 3PZ 0.00007 0.00000 0.00000 0.00030 0.00112 85 4XX -0.00012 0.00000 0.00001 0.00000 -0.00001 86 4YY 0.00025 -0.00003 0.00003 0.00000 0.00002 87 4ZZ -0.00003 0.00001 -0.00003 0.00000 0.00000 88 4XY 0.00007 -0.00003 0.00005 0.00000 -0.00001 89 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00002 90 4YZ 0.00002 0.00000 -0.00001 -0.00002 -0.00008 91 7 H 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 0.00000 0.00000 0.00000 95 9 H 1S 0.00296 0.00044 0.00236 0.00070 0.00331 96 2S 0.00217 0.00073 0.00042 0.00007 0.00050 97 10 H 1S -0.00003 0.00000 0.00003 0.00001 0.00001 98 2S -0.00044 0.00009 0.00004 0.00004 0.00004 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00001 0.00000 0.00004 -0.00001 0.00003 102 2S 0.00032 -0.00009 0.00013 -0.00009 0.00008 76 77 78 79 80 76 6 C 1S 2.05893 77 2S -0.02047 0.29222 78 2PX 0.00000 0.00000 0.37728 79 2PY 0.00000 0.00000 0.00000 0.37983 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.36141 81 3S -0.02738 0.19149 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.12806 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09697 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13386 85 4XX -0.00060 0.00495 0.00000 0.00000 0.00000 86 4YY -0.00045 0.00296 0.00000 0.00000 0.00000 87 4ZZ -0.00025 -0.00141 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00008 0.00008 0.00010 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 -0.00016 -0.00001 -0.00051 -0.00005 96 2S 0.00013 -0.00194 -0.00015 -0.00604 -0.00057 97 10 H 1S -0.00209 0.03198 0.07239 0.00165 0.02173 98 2S -0.00128 0.01440 0.03685 0.00086 0.01114 99 11 H 1S 0.00000 -0.00016 0.00000 -0.00038 -0.00020 100 2S 0.00013 -0.00197 -0.00001 -0.00409 -0.00256 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 0.00014 0.00015 -0.00002 81 82 83 84 85 81 3S 0.19799 82 3PX 0.00000 0.15201 83 3PY 0.00000 0.00000 0.09522 84 3PZ 0.00000 0.00000 0.00000 0.17434 85 4XX 0.00417 0.00000 0.00000 0.00000 0.00172 86 4YY 0.00184 0.00000 0.00000 0.00000 -0.00032 87 4ZZ -0.00105 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 0.00005 0.00005 0.00000 92 2S 0.00040 0.00060 0.00063 0.00044 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00006 -0.00008 0.00000 0.00000 0.00000 95 9 H 1S -0.00150 0.00029 -0.00434 -0.00095 -0.00001 96 2S -0.00377 0.00035 -0.01151 -0.00152 -0.00020 97 10 H 1S 0.03875 0.05546 0.00108 0.01566 0.00665 98 2S 0.02120 0.04375 0.00085 0.01225 0.00489 99 11 H 1S -0.00133 -0.00041 -0.00309 -0.00132 0.00000 100 2S -0.00340 -0.00068 -0.00677 -0.00500 -0.00009 101 12 H 1S 0.00002 0.00003 0.00009 -0.00003 0.00000 102 2S 0.00036 0.00078 0.00082 -0.00025 -0.00001 86 87 88 89 90 86 4YY 0.00149 87 4ZZ -0.00019 0.00069 88 4XY 0.00000 0.00000 0.00116 89 4XZ 0.00000 0.00000 0.00000 0.00127 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 91 7 H 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 0.00000 0.00000 0.00000 95 9 H 1S 0.00005 0.00000 -0.00001 0.00000 0.00002 96 2S 0.00015 0.00015 -0.00005 0.00000 0.00010 97 10 H 1S -0.00116 0.00003 0.00020 0.00338 0.00016 98 2S -0.00276 0.00021 0.00002 0.00047 0.00004 99 11 H 1S 0.00004 0.00000 0.00001 0.00001 0.00002 100 2S 0.00027 -0.00010 0.00003 0.00002 -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 0.20852 92 2S 0.08741 0.09413 93 8 H 1S -0.00001 -0.00027 0.20850 94 2S -0.00027 -0.00077 0.08758 0.09432 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.20855 96 2S 0.00000 0.00001 0.00000 -0.00007 0.08754 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00008 0.00000 0.00001 -0.00027 99 11 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 100 2S -0.00022 -0.00057 0.00000 -0.00009 0.00000 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00022 -0.00001 102 2S 0.00000 -0.00009 -0.00021 -0.00056 -0.00021 96 97 98 99 100 96 2S 0.09427 97 10 H 1S -0.00027 0.20855 98 2S -0.00078 0.08751 0.09430 99 11 H 1S 0.00000 -0.00001 -0.00023 0.20979 100 2S -0.00009 -0.00022 -0.00058 0.08696 0.09289 101 12 H 1S -0.00023 0.00000 0.00000 0.00000 0.00000 102 2S -0.00055 0.00000 -0.00009 0.00000 0.00001 101 102 101 12 H 1S 0.20961 102 2S 0.08762 0.09457 Gross orbital populations: 1 1 1 C 1S 1.99650 2 2S 0.66232 3 2PX 0.69830 4 2PY 0.66283 5 2PZ 0.62375 6 3S 0.52008 7 3PX 0.27005 8 3PY 0.36236 9 3PZ 0.33680 10 4XX 0.02035 11 4YY 0.00912 12 4ZZ 0.00104 13 4XY 0.01180 14 4XZ 0.00991 15 4YZ 0.00746 16 2 C 1S 1.99650 17 2S 0.66237 18 2PX 0.68414 19 2PY 0.69710 20 2PZ 0.60137 21 3S 0.52387 22 3PX 0.25652 23 3PY 0.30170 24 3PZ 0.41288 25 4XX 0.01450 26 4YY 0.02076 27 4ZZ -0.00344 28 4XY 0.01168 29 4XZ 0.00705 30 4YZ 0.00918 31 3 C 1S 1.99650 32 2S 0.66172 33 2PX 0.67979 34 2PY 0.70480 35 2PZ 0.59794 36 3S 0.52693 37 3PX 0.35413 38 3PY 0.20802 39 3PZ 0.40779 40 4XX 0.01867 41 4YY 0.01842 42 4ZZ -0.00495 43 4XY 0.01184 44 4XZ 0.00796 45 4YZ 0.00777 46 4 C 1S 1.99650 47 2S 0.66178 48 2PX 0.64620 49 2PY 0.72225 50 2PZ 0.61447 51 3S 0.52289 52 3PX 0.30815 53 3PY 0.31431 54 3PZ 0.34420 55 4XX 0.00501 56 4YY 0.03189 57 4ZZ -0.00139 58 4XY 0.00801 59 4XZ 0.00661 60 4YZ 0.00959 61 5 C 1S 1.99650 62 2S 0.66204 63 2PX 0.65954 64 2PY 0.70358 65 2PZ 0.61853 66 3S 0.52696 67 3PX 0.30234 68 3PY 0.29264 69 3PZ 0.37509 70 4XX 0.00866 71 4YY 0.02329 72 4ZZ -0.00049 73 4XY 0.01144 74 4XZ 0.00763 75 4YZ 0.00919 76 6 C 1S 1.99650 77 2S 0.66189 78 2PX 0.67055 79 2PY 0.69104 80 2PZ 0.62137 81 3S 0.52471 82 3PX 0.37258 83 3PY 0.23320 84 3PZ 0.36466 85 4XX 0.01857 86 4YY 0.01564 87 4ZZ -0.00005 88 4XY 0.00921 89 4XZ 0.00779 90 4YZ 0.00853 91 7 H 1S 0.52744 92 2S 0.27755 93 8 H 1S 0.52740 94 2S 0.27836 95 9 H 1S 0.52750 96 2S 0.27806 97 10 H 1S 0.52751 98 2S 0.27788 99 11 H 1S 0.53062 100 2S 0.27297 101 12 H 1S 0.53005 102 2S 0.27482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118773 0.433053 -0.055358 -0.010073 -0.054959 0.432410 2 C 0.433053 5.120710 0.429902 -0.054756 -0.004933 -0.057510 3 C -0.055358 0.429902 5.127271 0.427078 -0.057291 -0.004454 4 C -0.010073 -0.054756 0.427078 5.127502 0.427343 -0.055006 5 C -0.054959 -0.004933 -0.057291 0.427343 5.127435 0.429542 6 C 0.432410 -0.057510 -0.004454 -0.055006 0.429542 5.120869 7 H -0.031676 0.388581 -0.032012 0.002606 -0.000001 0.002530 8 H 0.002546 -0.032210 0.389069 -0.031722 0.002564 -0.000006 9 H 0.002556 -0.000002 0.002561 -0.031852 0.388922 -0.032038 10 H -0.031832 0.002571 -0.000008 0.002579 -0.032007 0.388739 11 H 0.387008 -0.031357 0.002198 0.000222 0.002174 -0.031024 12 H 0.000254 0.002135 -0.031619 0.386555 -0.031852 0.002150 7 8 9 10 11 12 1 C -0.031676 0.002546 0.002556 -0.031832 0.387008 0.000254 2 C 0.388581 -0.032210 -0.000002 0.002571 -0.031357 0.002135 3 C -0.032012 0.389069 0.002561 -0.000008 0.002198 -0.031619 4 C 0.002606 -0.031722 -0.031852 0.002579 0.000222 0.386555 5 C -0.000001 0.002564 0.388922 -0.032007 0.002174 -0.031852 6 C 0.002530 -0.000006 -0.032038 0.388739 -0.031024 0.002150 7 H 0.477462 -0.001314 0.000007 -0.000078 -0.001020 -0.000096 8 H -0.001314 0.477995 -0.000077 0.000007 -0.000094 -0.000998 9 H 0.000007 -0.000077 0.477904 -0.001329 -0.000095 -0.000999 10 H -0.000078 0.000007 -0.001329 0.477866 -0.001032 -0.000095 11 H -0.001020 -0.000094 -0.000095 -0.001032 0.476600 0.000015 12 H -0.000096 -0.000998 -0.000999 -0.000095 0.000015 0.479415 Mulliken atomic charges: 1 1 C -0.192703 2 C -0.196184 3 C -0.197339 4 C -0.190479 5 C -0.196938 6 C -0.196204 7 H 0.195011 8 H 0.194238 9 H 0.194441 10 H 0.194618 11 H 0.196404 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 0.195135 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 0.003701 2 C -0.001173 3 C -0.003101 4 C 0.004656 5 C -0.002497 6 C -0.001586 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): = 1221.1718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3597 Y= 0.2068 Z= 0.5478 Tot= 0.6872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6922 YY= -34.3740 ZZ= -36.8596 XY= 1.6300 XZ= 3.3314 YZ= -2.8766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6164 YY= 0.9347 ZZ= -1.5510 XY= 1.6300 XZ= 3.3314 YZ= -2.8766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -81.5805 YYY= 213.2991 ZZZ= 41.0741 XYY= -31.9496 XXY= 71.0270 XXZ= 18.5458 XZZ= -31.0546 YZZ= 76.9678 YYZ= 24.8480 XYZ= -6.9348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.3993 YYYY= -1151.4471 ZZZZ= -177.7689 XXXY= 149.1569 XXXZ= -4.7032 YYYX= 163.4838 YYYZ= -96.2728 ZZZX= -18.1286 ZZZY= -52.6076 XXYY= -249.3364 XXZZ= -88.3929 YYZZ= -233.2956 XXYZ= -25.7017 YYXZ= 12.1790 ZZXY= 53.5912 N-N= 1.989072942709D+02 E-N=-9.348423687757D+02 KE= 2.304205945682D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.997060 2 O 0.000000 15.996558 3 O 0.000000 16.009298 4 O 0.000000 16.016860 5 O 0.000000 16.009009 6 O 0.000000 15.991050 7 O 0.000000 1.403052 8 O 0.000000 1.508186 9 O 0.000000 1.511558 10 O 0.000000 1.390830 11 O 0.000000 1.398027 12 O 0.000000 0.925963 13 O 0.000000 1.264015 14 O 0.000000 1.388883 15 O 0.000000 1.175921 16 O 0.000000 1.172533 17 O 0.000000 1.355820 18 O 0.000000 1.360769 19 O 0.000000 0.899440 20 O 0.000000 1.081723 21 O 0.000000 1.095938 22 V 0.000000 1.405023 23 V 0.000000 1.410926 24 V 0.000000 1.892188 25 V 0.000000 0.823855 26 V 0.000000 0.821601 27 V 0.000000 1.057786 28 V 0.000000 0.954320 29 V 0.000000 1.050376 30 V 0.000000 0.804746 31 V 0.000000 1.347449 32 V 0.000000 1.364825 33 V 0.000000 1.320667 34 V 0.000000 1.306211 35 V 0.000000 1.489267 36 V 0.000000 1.505600 37 V 0.000000 2.101407 38 V 0.000000 1.681020 39 V 0.000000 2.663466 40 V 0.000000 1.960078 41 V 0.000000 2.007557 42 V 0.000000 2.468026 43 V 0.000000 1.569079 44 V 0.000000 2.064910 45 V 0.000000 2.473237 46 V 0.000000 2.141752 47 V 0.000000 2.019919 48 V 0.000000 2.034715 49 V 0.000000 2.003156 50 V 0.000000 2.885568 51 V 0.000000 2.696993 52 V 0.000000 2.149006 53 V 0.000000 2.591821 54 V 0.000000 2.433610 55 V 0.000000 2.789783 56 V 0.000000 2.296656 57 V 0.000000 2.861387 58 V 0.000000 2.217138 59 V 0.000000 2.488755 60 V 0.000000 2.731615 61 V 0.000000 3.125029 62 V 0.000000 2.309265 63 V 0.000000 2.072275 64 V 0.000000 2.648454 65 V 0.000000 3.129501 66 V 0.000000 2.946892 67 V 0.000000 10.246241 68 V 0.000000 3.890821 69 V 0.000000 3.463103 70 V 0.000000 4.971363 71 V 0.000000 3.458471 72 V 0.000000 2.833697 73 V 0.000000 3.556809 74 V 0.000000 4.444684 75 V 0.000000 10.122332 76 V 0.000000 3.595250 77 V 0.000000 4.321082 78 V 0.000000 3.370480 79 V 0.000000 2.449544 80 V 0.000000 10.116415 81 V 0.000000 3.509919 82 V 0.000000 3.442847 83 V 0.000000 3.985952 84 V 0.000000 2.671657 85 V 0.000000 4.797757 86 V 0.000000 4.142758 87 V 0.000000 3.371161 88 V 0.000000 2.399740 89 V 0.000000 4.465447 90 V 0.000000 4.300776 91 V 0.000000 3.534213 92 V 0.000000 10.167125 93 V 0.000000 10.153692 94 V 0.000000 2.779450 95 V 0.000000 2.697804 96 V 0.000000 10.093875 97 V 0.000000 3.526874 98 V 0.000000 3.373186 99 V 0.000000 3.997585 100 V 0.000000 2.530527 101 V 0.000000 3.225555 102 V 0.000000 2.570663 Total kinetic energy from orbitals= 2.299049853097D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 5 10:28:05 2010, MaxMem= 117964800 cpu: 0.3 (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 Wed May 5 10:28:06 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) TWLHES: FMTGEN WAS CALLED 419016 TIMES. Leave Link 702 at Wed May 5 10:28:12 2010, MaxMem= 117964800 cpu: 6.0 (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= 883734 KCalc= 225 KAssym= 594075 Leave Link 703 at Wed May 5 10:28:50 2010, MaxMem= 117964800 cpu: 38.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Cartesian Forces: Max 0.014161667 RMS 0.003178451 Leave Link 716 at Wed May 5 10:28:50 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 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 Wed May 5 10:28:53 2010, MaxMem= 117964800 cpu: 0.8 (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= 84.693256850 ECS= 2.166588270 EG= 0.210743123 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.070588243 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.3550100773 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 Wed May 5 10:28:53 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 Wed May 5 10:28:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 10:28:53 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/s1_oniom_cas_631gd_am1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed May 5 10:28:53 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= 0.691847906170722E-01 DIIS: error= 3.59D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.691847906170722E-01 IErMin= 1 ErrMin= 3.59D-10 ErrMax= 3.59D-10 EMaxC= 1.00D-01 BMatC= 1.04D-17 BMatP= 1.04D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.45D-10 MaxDP=1.84D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=3.45D-10 MaxDP=1.84D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.691847906171E-01 A.U. after 2 cycles Convg = 0.3450D-09 -V/T = 1.0037 KE=-1.866986826709D+01 PE=-1.974021556967D+02 EE= 9.778619867713D+01 Leave Link 502 at Wed May 5 10:28:53 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 Wed May 5 10:28:53 2010, MaxMem= 117964800 cpu: 0.0 (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 Wed May 5 10:28:54 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 Wed May 5 10:28:54 2010, MaxMem= 117964800 cpu: 0.0 (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 Wed May 5 10:28:55 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=3.88D-01 Max=3.57D+00 NDo= 39 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=5.76D-02 Max=3.27D-01 NDo= 39 LinEq1: Iter= 2 NonCon= 39 RMS=5.18D-03 Max=2.99D-02 NDo= 39 LinEq1: Iter= 3 NonCon= 39 RMS=5.85D-04 Max=4.96D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 39 RMS=1.46D-04 Max=1.36D-03 NDo= 39 LinEq1: Iter= 5 NonCon= 39 RMS=3.04D-05 Max=2.25D-04 NDo= 39 LinEq1: Iter= 6 NonCon= 39 RMS=4.52D-06 Max=3.06D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 39 RMS=7.66D-07 Max=4.67D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 16 RMS=1.38D-07 Max=8.47D-07 NDo= 39 LinEq1: Iter= 9 NonCon= 3 RMS=1.90D-08 Max=8.69D-08 NDo= 39 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=1.48D-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 50.80 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 Wed May 5 10:28:56 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 -- -1.39214 -1.13796 -1.13328 -0.84721 -0.84254 Alpha occ. eigenvalues -- -0.64643 -0.61525 -0.55442 -0.52018 -0.51964 Alpha occ. eigenvalues -- -0.48525 -0.43948 -0.43012 -0.34688 -0.33903 Alpha virt. eigenvalues -- 0.01007 0.01522 0.09131 0.14725 0.15263 Alpha virt. eigenvalues -- 0.16004 0.16236 0.16300 0.16415 0.19057 Alpha virt. eigenvalues -- 0.19083 0.20102 0.20191 0.20586 0.22266 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.39214 -1.13796 -1.13328 -0.84721 -0.84254 1 1 C 1S 0.37902 0.00634 -0.50398 0.39606 -0.02131 2 1PX 0.05927 -0.14419 -0.01334 -0.06027 0.23361 3 1PY 0.09286 0.07018 -0.01551 -0.09304 -0.10641 4 1PZ -0.01656 -0.12245 0.00221 0.04647 0.19400 5 2 C 1S 0.37987 -0.43373 -0.25550 -0.18117 0.35327 6 1PX -0.04732 -0.07173 0.14598 -0.25778 -0.07797 7 1PY 0.08693 -0.07659 0.08998 -0.11428 -0.16214 8 1PZ -0.05159 -0.02155 0.03680 -0.07710 0.03415 9 3 C 1S 0.37810 -0.43914 0.24741 -0.21735 -0.33326 10 1PX -0.10261 0.02525 -0.00757 -0.05909 -0.08941 11 1PY -0.01293 0.09441 0.16800 0.25111 -0.18232 12 1PZ -0.04211 -0.03421 -0.05345 -0.10409 -0.00099 13 4 C 1S 0.37585 -0.00621 0.50496 0.39834 -0.02136 14 1PX -0.04622 -0.14380 -0.01118 0.01990 -0.23240 15 1PY -0.10119 0.07015 -0.01931 0.11675 0.10607 16 1PZ -0.00323 -0.12069 -0.00189 0.01545 -0.19358 17 5 C 1S 0.37785 0.43348 0.25787 -0.18068 0.35469 18 1PX 0.03386 -0.07838 0.12857 0.22434 0.06266 19 1PY -0.07919 -0.07293 0.09941 0.13600 0.17074 20 1PZ 0.07076 -0.01136 0.06228 0.12864 -0.01276 21 6 C 1S 0.37919 0.44030 -0.24435 -0.21779 -0.33247 22 1PX 0.08803 0.01616 0.00961 0.02867 0.10517 23 1PY 0.02147 0.09988 0.15813 -0.23069 0.17363 24 1PZ 0.06534 -0.02024 -0.07966 0.15120 -0.02417 25 7 H 1S 0.10482 -0.16617 -0.09819 -0.10891 0.21227 26 8 H 1S 0.10423 -0.16814 0.09484 -0.13057 -0.19997 27 9 H 1S 0.10425 0.16598 0.09911 -0.10825 0.21332 28 10 H 1S 0.10466 0.16861 -0.09407 -0.13028 -0.19988 29 11 H 1S 0.10745 0.00233 -0.19558 0.23735 -0.01246 30 12 H 1S 0.10687 -0.00226 0.19547 0.23780 -0.01234 6 7 8 9 10 O O O O O Eigenvalues -- -0.64643 -0.61525 -0.55442 -0.52018 -0.51964 1 1 C 1S 0.03498 -0.23513 -0.00140 -0.00260 0.06622 2 1PX -0.19869 0.14236 0.28986 -0.09780 0.27251 3 1PY -0.25527 0.13445 -0.14180 0.02908 0.31610 4 1PZ 0.08791 -0.09184 0.25023 -0.07128 -0.14503 5 2 C 1S 0.02832 0.23850 0.00043 -0.05027 0.01717 6 1PX 0.11784 0.08077 -0.33951 0.11407 -0.16307 7 1PY -0.23624 -0.15305 -0.21909 -0.33438 0.09335 8 1PZ 0.20348 0.08908 -0.05418 0.20569 -0.15717 9 3 C 1S 0.03071 -0.23904 0.00056 -0.04936 -0.02239 10 1PX 0.27419 -0.18215 -0.00488 0.34043 0.19468 11 1PY 0.05025 -0.02559 0.39631 0.10978 -0.05830 12 1PZ 0.18191 -0.06651 -0.09929 0.15691 0.18333 13 4 C 1S 0.03458 0.23474 0.00113 0.00362 -0.06723 14 1PX 0.10373 0.03208 0.29376 -0.09013 0.10236 15 1PY 0.30793 0.20493 -0.14358 0.02571 0.42451 16 1PZ 0.05423 0.07903 0.24344 -0.08177 0.11956 17 5 C 1S 0.03024 -0.23863 -0.00117 0.05055 -0.01878 18 1PX -0.14175 0.05397 -0.28005 0.11400 -0.19061 19 1PY 0.25240 -0.13804 -0.25840 -0.33126 0.10143 20 1PZ -0.16408 0.12482 -0.14538 0.20795 -0.12483 21 6 C 1S 0.02864 0.23846 0.00080 0.04940 0.02123 22 1PX -0.29675 -0.15448 0.04803 0.33184 0.21340 23 1PY -0.03640 -0.04188 0.36075 0.11369 -0.06196 24 1PZ -0.14756 -0.11273 -0.18742 0.17057 0.15284 25 7 H 1S 0.23353 0.25715 0.00249 0.29110 -0.16336 26 8 H 1S 0.23437 -0.25713 0.00154 0.27577 0.18494 27 9 H 1S 0.23418 -0.25598 -0.00453 -0.29004 0.16173 28 10 H 1S 0.23381 0.25763 0.00047 -0.27578 -0.18604 29 11 H 1S 0.23740 -0.27182 0.00140 0.01167 -0.31050 30 12 H 1S 0.23258 0.27512 -0.00102 -0.01254 0.31841 11 12 13 14 15 O O O O O Eigenvalues -- -0.48525 -0.43948 -0.43012 -0.34688 -0.33903 1 1 C 1S -0.02033 0.00023 -0.02059 0.00054 0.02657 2 1PX -0.23917 -0.25253 0.10435 -0.01184 0.17410 3 1PY 0.07379 0.13181 0.31739 0.01056 -0.36763 4 1PZ 0.31394 -0.22293 0.07353 -0.00253 -0.40917 5 2 C 1S -0.01578 0.00638 -0.00142 -0.01768 -0.02848 6 1PX -0.04480 0.25081 -0.27501 -0.20499 0.12134 7 1PY 0.28634 -0.11847 -0.15327 0.19796 -0.11926 8 1PZ 0.26155 0.18164 0.21038 0.41505 -0.21129 9 3 C 1S -0.01202 -0.00626 -0.00253 -0.02161 0.02545 10 1PX -0.25914 -0.24502 0.01282 -0.23999 -0.15741 11 1PY -0.08015 0.15072 0.32558 0.10940 0.07938 12 1PZ 0.27816 -0.17277 0.17483 0.41918 0.23425 13 4 C 1S -0.02412 -0.00044 -0.02156 -0.00057 -0.03405 14 1PX -0.17901 0.25812 -0.20043 -0.00591 -0.38421 15 1PY 0.15368 -0.13556 -0.25341 0.00562 -0.03794 16 1PZ 0.30857 0.21791 0.07605 -0.01556 0.43863 17 5 C 1S -0.01054 0.00629 -0.00197 0.02052 0.02725 18 1PX -0.27429 -0.22839 0.02020 0.30598 -0.14932 19 1PY -0.08216 0.10242 0.31767 -0.13045 0.07006 20 1PZ 0.26374 -0.22001 0.19365 -0.37754 0.22511 21 6 C 1S -0.01680 -0.00651 -0.00236 0.02116 -0.02529 22 1PX -0.07660 0.21001 -0.26232 0.25697 0.13004 23 1PY 0.30165 -0.12634 -0.15978 -0.21693 -0.12133 24 1PZ 0.23669 0.22720 0.21679 -0.36431 -0.22279 25 7 H 1S -0.07808 0.27404 0.12405 -0.00008 -0.01057 26 8 H 1S -0.08831 -0.26529 0.13799 0.00449 0.01673 27 9 H 1S -0.08754 0.27434 0.12114 -0.00193 0.01527 28 10 H 1S -0.08690 -0.26518 0.13835 -0.00239 -0.01014 29 11 H 1S 0.16693 -0.00924 -0.26696 -0.00024 0.02396 30 12 H 1S 0.14619 -0.00934 -0.26851 -0.00114 -0.03113 16 17 18 19 20 V V V V V Eigenvalues -- 0.01007 0.01522 0.09131 0.14725 0.15263 1 1 C 1S -0.03570 -0.00061 0.07235 -0.28212 0.00675 2 1PX -0.18286 0.02565 0.09912 -0.05550 -0.22352 3 1PY 0.34867 -0.02665 -0.25793 -0.12970 0.11329 4 1PZ 0.41329 -0.00447 -0.26870 -0.01151 -0.19344 5 2 C 1S -0.01241 -0.02994 -0.06614 0.29138 -0.02072 6 1PX 0.09078 -0.21854 -0.21516 -0.08437 -0.23523 7 1PY -0.12175 0.18448 0.08497 -0.05086 0.13046 8 1PZ -0.20830 0.42245 0.33269 0.04852 -0.18673 9 3 C 1S -0.00096 0.03405 0.06940 -0.29426 -0.01418 10 1PX 0.15876 0.22924 0.15803 -0.00177 -0.24910 11 1PY -0.05287 -0.12457 -0.16290 -0.10495 0.11576 12 1PZ -0.26362 -0.40684 -0.32487 -0.04278 -0.17936 13 4 C 1S -0.04529 0.00121 -0.08162 0.28386 0.00450 14 1PX -0.37399 -0.00001 -0.24847 -0.08480 -0.23096 15 1PY -0.01265 0.01005 -0.04152 -0.11975 0.11426 16 1PZ 0.43909 -0.03699 0.26950 0.02727 -0.19371 17 5 C 1S -0.00663 -0.03385 0.06929 -0.29517 0.01157 18 1PX 0.16910 -0.30058 0.19158 -0.01740 -0.22633 19 1PY -0.05048 0.14971 -0.17572 -0.09494 0.12028 20 1PZ -0.19750 0.38586 -0.29900 -0.05995 -0.21407 21 6 C 1S -0.00588 0.03523 -0.07004 0.29247 0.01499 22 1PX 0.14576 0.26012 -0.24234 -0.06934 -0.22899 23 1PY -0.15040 -0.19337 0.09558 -0.05665 0.10739 24 1PZ -0.22118 -0.35990 0.30688 0.06573 -0.21762 25 7 H 1S 0.03834 0.02259 0.02045 -0.29941 0.30342 26 8 H 1S 0.03269 -0.02638 -0.01769 0.30662 0.29464 27 9 H 1S 0.03639 0.02515 -0.02176 0.30186 -0.29951 28 10 H 1S 0.03266 -0.02781 0.02043 -0.30319 -0.29750 29 11 H 1S 0.04782 -0.00029 -0.14012 0.13590 -0.00081 30 12 H 1S 0.06070 -0.00114 0.15179 -0.13430 -0.00625 21 22 23 24 25 V V V V V Eigenvalues -- 0.16004 0.16236 0.16300 0.16415 0.19057 1 1 C 1S -0.12370 0.33942 0.01039 -0.27663 0.00305 2 1PX 0.24292 0.10131 0.21619 0.08498 -0.28278 3 1PY 0.16017 0.13476 -0.10390 0.03579 -0.32412 4 1PZ -0.19491 -0.03998 0.18232 -0.06438 0.14293 5 2 C 1S 0.06715 -0.25026 -0.35866 -0.08088 0.00683 6 1PX 0.08544 0.18414 -0.05330 -0.18300 -0.15044 7 1PY 0.30964 0.14554 -0.16642 0.09501 0.10536 8 1PZ 0.03005 0.03009 -0.00074 -0.13333 -0.14693 9 3 C 1S -0.08768 -0.24544 0.36242 -0.04455 0.01174 10 1PX 0.18092 -0.02258 -0.09482 -0.23347 -0.16512 11 1PY 0.23429 -0.24067 -0.13854 0.04472 0.04315 12 1PZ -0.08978 0.05593 0.03848 -0.10847 -0.13545 13 4 C 1S 0.08303 0.33281 0.01144 -0.29574 0.01089 14 1PX 0.00219 -0.05885 -0.21588 0.00634 0.12140 15 1PY 0.27298 -0.17409 0.11067 -0.14018 0.43186 16 1PZ 0.16402 -0.02269 -0.17566 -0.11101 0.11330 17 5 C 1S -0.08129 -0.24318 -0.36108 -0.06850 0.01260 18 1PX 0.18801 -0.16354 0.09157 0.12778 0.15329 19 1PY 0.22777 -0.17345 0.14983 -0.12008 -0.11646 20 1PZ -0.07482 -0.06107 -0.04676 0.18021 0.13221 21 6 C 1S 0.05957 -0.25319 0.36160 -0.05568 0.00841 22 1PX 0.12583 0.04677 0.06780 0.16710 0.16832 23 1PY 0.28593 0.21145 0.16813 -0.06363 -0.05677 24 1PZ 0.07004 -0.08935 0.01889 0.16386 0.12656 25 7 H 1S 0.11101 0.22314 0.19729 0.26098 0.16710 26 8 H 1S -0.06062 0.22312 -0.21957 0.26262 0.15241 27 9 H 1S -0.05972 0.22840 0.20027 0.27165 0.16403 28 10 H 1S 0.12013 0.23039 -0.21011 0.24185 0.15178 29 11 H 1S 0.41997 -0.12124 -0.00803 0.32037 -0.36401 30 12 H 1S -0.35485 -0.10533 -0.01637 0.39041 -0.37607 26 27 28 29 30 V V V V V Eigenvalues -- 0.19083 0.20102 0.20191 0.20586 0.22266 1 1 C 1S -0.00076 -0.03128 0.27314 0.00512 0.11678 2 1PX 0.06890 0.30061 -0.04027 0.29266 0.21183 3 1PY -0.04190 -0.12997 -0.09875 -0.14624 0.27222 4 1PZ 0.06705 0.24291 0.06091 0.25501 -0.09342 5 2 C 1S -0.00912 -0.25341 0.11059 0.00089 -0.11445 6 1PX 0.10723 0.09166 0.32200 0.34383 0.13958 7 1PY -0.31136 0.15587 0.18306 0.23690 -0.25886 8 1PZ 0.20370 -0.03343 0.09229 0.06163 0.20170 9 3 C 1S 0.01180 -0.21729 -0.16617 -0.01426 0.11406 10 1PX -0.33984 -0.07733 -0.04866 0.00442 -0.30454 11 1PY -0.09352 -0.26683 0.30666 0.39541 -0.04274 12 1PZ -0.17778 0.01953 -0.13216 -0.10773 -0.17602 13 4 C 1S 0.00157 0.03166 -0.26895 -0.00270 -0.11625 14 1PX -0.07586 0.30806 0.01472 -0.28214 0.10963 15 1PY 0.04814 -0.13750 -0.11499 0.13617 0.32864 16 1PZ -0.06407 0.25805 0.00873 -0.23390 0.05635 17 5 C 1S -0.00946 0.25016 -0.11168 0.00931 0.11332 18 1PX -0.11765 0.08035 0.30231 -0.28024 0.14048 19 1PY 0.31104 0.18954 0.21301 -0.25150 -0.26124 20 1PZ -0.19729 0.00649 0.14534 -0.13283 0.19292 21 6 C 1S 0.00679 0.22027 0.16566 0.00350 -0.11459 22 1PX 0.34201 -0.10566 -0.01820 -0.05138 -0.30585 23 1PY 0.09280 -0.22416 0.30763 -0.36818 -0.04482 24 1PZ 0.17781 0.06409 -0.16742 0.17548 -0.17747 25 7 H 1S -0.29792 0.24035 -0.10103 0.00689 -0.16762 26 8 H 1S 0.30276 0.21269 0.15706 0.00535 0.16629 27 9 H 1S -0.29798 -0.24396 0.10121 -0.00126 0.16638 28 10 H 1S 0.30762 -0.21241 -0.14932 -0.00913 -0.16737 29 11 H 1S -0.00674 0.03202 -0.26790 -0.00752 0.16600 30 12 H 1S -0.00954 -0.02916 0.25503 0.00150 -0.16092 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.23491 2 1PX -0.03166 0.94517 3 1PY -0.05677 0.01291 0.99339 4 1PZ 0.00437 -0.02743 0.02838 0.96210 5 2 C 1S 0.27294 0.43444 0.05262 0.18675 1.23450 6 1PX -0.41629 -0.44155 -0.20605 -0.44608 0.02356 7 1PY -0.05073 -0.14775 0.24513 0.14693 -0.04673 8 1PZ -0.21839 -0.44477 0.22551 0.30678 0.03147 9 3 C 1S -0.01253 -0.02936 -0.00907 -0.01611 0.27661 10 1PX 0.01732 0.02323 -0.01398 0.00968 -0.21418 11 1PY 0.02915 0.05576 0.00084 0.00862 -0.42428 12 1PZ 0.00117 0.00115 -0.00585 0.00201 -0.00863 13 4 C 1S -0.02455 -0.01330 -0.00579 0.01230 -0.01249 14 1PX 0.00068 -0.08328 0.14592 0.14838 -0.01046 15 1PY 0.01538 0.01158 0.00993 0.00663 0.02793 16 1PZ 0.00834 0.07671 -0.15539 -0.20129 -0.01747 17 5 C 1S -0.01266 0.01009 -0.02780 0.01797 -0.02436 18 1PX 0.01238 0.00012 0.01704 -0.01892 -0.00617 19 1PY 0.03163 -0.01560 0.02475 -0.04919 0.01230 20 1PZ -0.00146 0.00898 0.01050 -0.00038 -0.01006 21 6 C 1S 0.27284 -0.14420 0.33000 -0.30968 -0.01271 22 1PX 0.17497 0.11940 0.02852 -0.36036 -0.01527 23 1PY -0.33706 0.08319 -0.11405 0.52767 0.02376 24 1PZ 0.28226 -0.29765 0.58205 0.10279 -0.01776 25 7 H 1S -0.04912 -0.06769 -0.01562 -0.03433 0.57064 26 8 H 1S 0.04543 0.07278 -0.00419 0.01409 -0.05024 27 9 H 1S 0.04560 -0.01517 0.03763 -0.06255 0.00552 28 10 H 1S -0.04921 0.02276 -0.05859 0.04480 0.04441 29 11 H 1S 0.57587 -0.48213 -0.57036 0.24307 -0.04929 30 12 H 1S 0.00542 0.00292 -0.00053 -0.00358 0.04282 6 7 8 9 10 6 1PX 0.94759 7 1PY -0.03601 0.96311 8 1PZ -0.01902 -0.00208 0.98691 9 3 C 1S 0.24212 0.40327 -0.07286 1.23530 10 1PX 0.05442 -0.39530 -0.18141 0.05494 0.98922 11 1PY -0.40351 -0.41565 0.20198 0.00805 -0.00861 12 1PZ -0.20009 0.17635 0.50302 0.02521 -0.00660 13 4 C 1S -0.01548 -0.02981 0.00623 0.27215 -0.19546 14 1PX -0.01112 -0.03831 0.01130 0.21051 0.14737 15 1PY 0.03382 0.03294 -0.00502 -0.37281 0.25977 16 1PZ -0.00546 -0.01167 0.00265 0.20593 -0.37855 17 5 C 1S 0.00560 -0.01137 0.01146 -0.01278 0.01291 18 1PX -0.08900 0.07839 0.16727 -0.03023 0.01291 19 1PY 0.00873 -0.03152 -0.06271 -0.00190 0.01072 20 1PZ 0.08606 -0.11874 -0.19594 -0.01476 0.01642 21 6 C 1S 0.02755 0.00321 0.01860 -0.02438 0.01369 22 1PX 0.02228 0.01578 -0.00617 -0.01602 -0.07171 23 1PY -0.03552 -0.00763 -0.02671 -0.00060 0.08331 24 1PZ 0.03143 -0.00162 0.01490 -0.00614 0.12740 25 7 H 1S 0.29657 -0.57843 0.44740 -0.05024 0.02818 26 8 H 1S -0.04314 -0.05920 0.02681 0.57069 0.67371 27 9 H 1S -0.00087 0.00329 -0.00254 0.04404 -0.04250 28 10 H 1S -0.07187 0.00233 -0.01380 0.00541 -0.00337 29 11 H 1S 0.06015 0.01138 0.04872 0.04352 -0.02480 30 12 H 1S 0.04266 0.05315 -0.02322 -0.04947 0.02413 11 12 13 14 15 11 1PY 0.92541 12 1PZ 0.02689 0.98124 13 4 C 1S 0.35178 -0.24771 1.23692 14 1PX 0.18862 -0.44819 0.03324 0.96105 15 1PY -0.34317 0.28895 0.05855 0.02557 0.97280 16 1PZ 0.34945 0.30037 -0.00573 -0.04114 0.00328 17 5 C 1S -0.02262 0.02106 0.27162 -0.37347 -0.09053 18 1PX -0.04286 0.02464 0.39606 -0.17038 -0.11572 19 1PY 0.00426 0.02057 0.06441 -0.17305 0.09128 20 1PZ -0.02105 0.01287 0.24870 -0.62224 -0.07318 21 6 C 1S 0.00257 0.00986 -0.01247 0.02959 0.00875 22 1PX 0.02582 0.13916 -0.01953 0.01790 -0.00305 23 1PY -0.04833 -0.12733 -0.02786 0.03102 0.01131 24 1PZ -0.02887 -0.19977 0.00217 -0.00745 -0.01346 25 7 H 1S 0.07027 0.01724 0.04571 0.04562 -0.05673 26 8 H 1S 0.10937 0.39606 -0.04923 -0.02802 0.06207 27 9 H 1S 0.05791 -0.01578 -0.04909 0.06453 0.01748 28 10 H 1S -0.00125 -0.00192 0.04562 -0.04483 -0.01358 29 11 H 1S -0.06630 -0.01189 0.00532 0.00004 -0.00241 30 12 H 1S -0.05128 0.05694 0.57676 0.20876 0.73529 16 17 18 19 20 16 1PZ 0.96570 17 5 C 1S -0.27952 1.23541 18 1PX -0.61278 -0.02042 0.94512 19 1PY 0.02178 0.04486 -0.03150 0.95750 20 1PZ 0.18383 -0.03554 -0.01952 -0.00712 0.99373 21 6 C 1S 0.01597 0.27699 -0.19263 -0.43498 -0.00346 22 1PX 0.02965 0.25386 0.12072 -0.43907 -0.22232 23 1PY 0.03958 0.39883 -0.41275 -0.40848 0.17804 24 1PZ -0.00367 -0.05430 -0.21409 0.19034 0.43049 25 7 H 1S 0.01562 0.00543 0.00020 -0.00309 0.00321 26 8 H 1S -0.03701 0.04414 0.04442 0.01540 0.05660 27 9 H 1S 0.03920 0.57075 -0.31271 0.58877 -0.42204 28 10 H 1S -0.05771 -0.05038 0.01822 0.07512 0.01171 29 11 H 1S -0.00164 0.04339 -0.02029 -0.06801 -0.01192 30 12 H 1S 0.17568 -0.04941 -0.07509 -0.00298 -0.02695 21 22 23 24 25 21 6 C 1S 1.23465 22 1PX -0.04950 0.98320 23 1PY -0.01168 -0.00696 0.92610 24 1PZ -0.03439 -0.00400 0.02846 0.98708 25 7 H 1S 0.04428 0.01445 -0.03948 0.06053 0.86790 26 8 H 1S 0.00549 0.00400 0.00071 0.00108 -0.01771 27 9 H 1S -0.05043 -0.05145 -0.05558 0.01920 0.01114 28 10 H 1S 0.57073 -0.68272 -0.10493 -0.38150 -0.02740 29 11 H 1S -0.04949 -0.03863 0.05966 -0.03417 -0.01536 30 12 H 1S 0.04297 0.04385 0.05335 -0.01857 -0.02739 26 27 28 29 30 26 8 H 1S 0.86797 27 9 H 1S -0.02726 0.86793 28 10 H 1S 0.01130 -0.01759 0.86798 29 11 H 1S -0.02728 -0.02740 -0.01520 0.86575 30 12 H 1S -0.01469 -0.01484 -0.02735 0.01338 0.86438 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.23491 2 1PX 0.00000 0.94517 3 1PY 0.00000 0.00000 0.99339 4 1PZ 0.00000 0.00000 0.00000 0.96210 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.23450 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 0.94759 7 1PY 0.00000 0.96311 8 1PZ 0.00000 0.00000 0.98691 9 3 C 1S 0.00000 0.00000 0.00000 1.23530 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98922 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 0.92541 12 1PZ 0.00000 0.98124 13 4 C 1S 0.00000 0.00000 1.23692 14 1PX 0.00000 0.00000 0.00000 0.96105 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97280 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 0.96570 17 5 C 1S 0.00000 1.23541 18 1PX 0.00000 0.00000 0.94512 19 1PY 0.00000 0.00000 0.00000 0.95750 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99373 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 1.23465 22 1PX 0.00000 0.98320 23 1PY 0.00000 0.00000 0.92610 24 1PZ 0.00000 0.00000 0.00000 0.98708 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86790 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 0.86797 27 9 H 1S 0.00000 0.86793 28 10 H 1S 0.00000 0.00000 0.86798 29 11 H 1S 0.00000 0.00000 0.00000 0.86575 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86438 Gross orbital populations: 1 1 1 C 1S 1.23491 2 1PX 0.94517 3 1PY 0.99339 4 1PZ 0.96210 5 2 C 1S 1.23450 6 1PX 0.94759 7 1PY 0.96311 8 1PZ 0.98691 9 3 C 1S 1.23530 10 1PX 0.98922 11 1PY 0.92541 12 1PZ 0.98124 13 4 C 1S 1.23692 14 1PX 0.96105 15 1PY 0.97280 16 1PZ 0.96570 17 5 C 1S 1.23541 18 1PX 0.94512 19 1PY 0.95750 20 1PZ 0.99373 21 6 C 1S 1.23465 22 1PX 0.98320 23 1PY 0.92610 24 1PZ 0.98708 25 7 H 1S 0.86790 26 8 H 1S 0.86797 27 9 H 1S 0.86793 28 10 H 1S 0.86798 29 11 H 1S 0.86575 30 12 H 1S 0.86438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135573 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132110 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.131170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136458 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131747 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.131034 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 0.867897 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867968 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867929 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867977 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864385 Mulliken atomic charges: 1 1 C -0.135573 2 C -0.132110 3 C -0.131170 4 C -0.136458 5 C -0.131747 6 C -0.131034 7 H 0.132103 8 H 0.132032 9 H 0.132071 10 H 0.132023 11 H 0.134248 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 0.135615 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 -0.001326 2 C -0.000008 3 C 0.000862 4 C -0.000842 5 C 0.000324 6 C 0.000989 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 -0.139749 2 C -0.120552 3 C -0.118689 4 C -0.143663 5 C -0.119832 6 C -0.118921 7 H 0.125395 8 H 0.125078 9 H 0.125167 10 H 0.125249 11 H 0.129031 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 0.131469 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= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010718 2 C 0.004843 3 C 0.006389 4 C -0.012193 5 C 0.005335 6 C 0.006327 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= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3841 Y= 0.2294 Z= 0.5880 Tot= 0.7389 N-N= 1.183550100773D+02 E-N=-1.974021556970D+02 KE=-1.866986826709D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.392138 -1.262038 2 O -1.137957 -1.028091 3 O -1.133279 -1.025014 4 O -0.847210 -0.764209 5 O -0.842544 -0.760702 6 O -0.646429 -0.597746 7 O -0.615251 -0.599486 8 O -0.554420 -0.440345 9 O -0.520181 -0.476749 10 O -0.519641 -0.476701 11 O -0.485253 -0.436545 12 O -0.439483 -0.400149 13 O -0.430123 -0.392299 14 O -0.346876 -0.340550 15 O -0.339031 -0.334311 16 V 0.010072 -0.233011 17 V 0.015217 -0.228861 18 V 0.091311 -0.199623 19 V 0.147253 -0.253696 20 V 0.152628 -0.195626 21 V 0.160041 -0.192030 22 V 0.162362 -0.207598 23 V 0.162998 -0.200373 24 V 0.164147 -0.231147 25 V 0.190573 -0.179823 26 V 0.190829 -0.177497 27 V 0.201021 -0.151964 28 V 0.201914 -0.149896 29 V 0.205857 -0.094355 30 V 0.222662 -0.132420 Total kinetic energy from orbitals=-1.866986826709D+01 Exact polarizability: 55.228 9.630 63.780 24.031 -15.403 33.388 Approx polarizability: 48.412 9.450 56.951 21.643 -14.060 28.317 Leave Link 601 at Wed May 5 10:28:56 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 Wed May 5 10:28:56 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 Wed May 5 10:28:56 2010, MaxMem= 117964800 cpu: 0.0 (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 Wed May 5 10:28:56 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.51112833D-01 9.02682490D-02 2.31351522D-01 Polarizability= 5.52276329D+01 9.63038667D+00 6.37799607D+01 2.40308708D+01-1.54034159D+01 3.33879098D+01 HyperPolar = 4.19857985D+00-2.50189683D+00 6.12852104D-01 4.30658894D-01 4.22136299D-01-1.63124800D-01 9.46345207D-01-2.89202419D+00 1.20621588D+00 -4.09383873D+00 Cartesian Forces: Max 0.078189405 RMS 0.018712324 Leave Link 716 at Wed May 5 10:28:56 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.069184790617 ONIOM: gridpoint 2 method: high system: model energy: -230.589044508969 ONIOM: gridpoint 3 method: low system: real energy: 0.001053820476 ONIOM: extrapolated energy = -230.657175479110 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 Wed May 5 10:28:57 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Full mass-weighted force constant matrix: Low frequencies --- -2.0647 -1.3581 -0.1797 0.0165 0.0594 1.4109 Low frequencies --- 89.2872 99.0871 109.5521 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 -- 89.2872 99.0871 109.5521 Red. masses -- 2.9932 2.6031 3.6756 Frc consts -- 0.0141 0.0151 0.0260 %ModelSys -- 46.0385 18.2963 44.9166 %RealSys -- 53.9615 81.7037 55.0834 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.05 0.02 0.07 -0.06 0.15 0.08 2 6 -0.08 0.05 0.12 0.06 0.05 0.03 -0.07 0.10 0.10 3 6 -0.09 0.05 0.13 0.07 0.04 -0.07 0.05 0.03 -0.02 4 6 -0.05 0.01 0.01 0.02 0.02 -0.07 0.12 0.04 -0.09 5 6 0.05 -0.05 -0.10 -0.01 -0.02 -0.02 0.12 0.05 -0.10 6 6 0.07 -0.07 -0.12 0.01 -0.03 0.04 0.01 0.11 0.02 7 1 -0.14 0.09 0.21 0.08 0.08 0.06 -0.14 0.11 0.15 8 1 -0.15 0.09 0.20 0.09 0.07 -0.12 0.05 0.00 -0.01 9 1 0.10 -0.09 -0.19 -0.05 -0.04 -0.02 0.18 0.04 -0.17 10 1 0.13 -0.11 -0.22 0.00 -0.06 0.08 0.01 0.14 0.00 11 6 -0.06 0.00 -0.05 0.07 0.01 0.09 -0.05 0.07 -0.03 12 1 -0.09 -0.04 -0.08 0.06 0.14 0.26 -0.02 -0.03 -0.19 13 1 -0.07 0.05 -0.08 0.20 -0.14 0.11 -0.08 0.21 -0.11 14 6 -0.04 0.01 -0.04 -0.08 0.07 -0.12 -0.03 -0.12 0.14 15 1 -0.01 0.07 -0.02 0.10 0.14 -0.26 -0.20 -0.20 0.27 16 1 -0.07 0.01 -0.07 -0.26 0.11 -0.25 0.17 -0.24 0.17 17 6 -0.01 -0.05 0.01 -0.18 0.00 0.01 -0.07 -0.08 0.11 18 1 -0.03 -0.15 0.09 -0.19 -0.05 0.14 -0.07 -0.10 0.18 19 1 -0.10 -0.01 -0.02 -0.31 -0.03 -0.06 -0.12 -0.02 0.10 20 6 0.15 -0.02 -0.01 -0.05 0.03 0.04 -0.03 -0.10 0.02 21 1 0.28 -0.04 0.03 -0.05 0.03 0.04 -0.02 -0.18 0.01 22 1 0.15 0.06 -0.13 -0.04 0.13 0.06 -0.02 -0.07 0.00 23 6 -0.08 0.03 -0.06 -0.03 0.03 -0.05 0.07 0.03 -0.02 24 1 -0.17 0.00 -0.08 -0.11 0.05 -0.04 0.09 0.07 0.01 25 1 -0.05 0.10 -0.12 -0.01 0.07 -0.10 0.04 0.04 0.04 26 6 -0.04 0.03 0.00 -0.02 -0.05 0.01 -0.01 -0.07 -0.07 27 1 -0.06 0.05 -0.07 -0.04 -0.06 0.05 -0.11 -0.06 -0.04 28 1 -0.07 -0.03 0.06 -0.03 -0.06 0.04 0.01 -0.14 -0.12 29 6 0.08 0.08 0.05 0.05 -0.11 -0.03 -0.01 -0.10 -0.09 30 1 0.19 0.14 0.10 -0.02 -0.13 -0.12 -0.05 -0.12 -0.12 31 1 0.01 0.20 0.01 0.14 -0.18 -0.04 0.04 -0.13 -0.09 32 6 0.12 -0.08 0.08 0.06 -0.06 0.06 -0.01 -0.05 -0.05 33 1 0.21 -0.20 0.04 0.12 -0.13 0.04 0.00 0.01 -0.03 34 1 0.06 -0.11 0.22 0.11 -0.03 0.18 0.00 -0.05 -0.10 4 5 6 A A A Frequencies -- 138.8899 176.4075 218.1733 Red. masses -- 2.6053 2.2136 3.3116 Frc consts -- 0.0296 0.0406 0.0929 %ModelSys -- 15.6640 26.3763 42.4230 %RealSys -- 84.3360 73.6237 57.5770 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 0.04 0.01 -0.01 -0.02 0.01 -0.03 0.03 2 6 -0.01 0.04 0.03 -0.03 0.04 0.07 -0.05 0.03 0.15 3 6 -0.03 0.04 -0.01 -0.04 0.04 0.03 -0.04 0.03 0.13 4 6 -0.06 0.03 0.02 -0.04 0.01 -0.02 0.02 0.01 0.03 5 6 -0.09 0.03 0.06 0.01 -0.04 -0.07 -0.07 0.04 0.16 6 6 -0.05 0.00 0.05 0.06 -0.07 -0.10 -0.05 0.04 0.14 7 1 0.01 0.05 0.02 -0.05 0.08 0.13 -0.07 0.05 0.18 8 1 0.00 0.05 -0.05 -0.07 0.08 0.07 -0.05 0.03 0.15 9 1 -0.13 0.02 0.09 0.02 -0.07 -0.13 -0.10 0.06 0.21 10 1 -0.05 -0.02 0.06 0.10 -0.12 -0.17 -0.07 0.06 0.17 11 6 0.03 -0.04 0.04 0.00 0.01 -0.01 -0.02 -0.07 -0.08 12 1 0.06 -0.01 0.05 -0.01 -0.02 -0.04 -0.07 -0.11 -0.10 13 1 0.07 -0.07 0.03 -0.04 0.04 -0.01 0.00 -0.01 -0.13 14 6 -0.02 -0.09 0.02 0.04 0.02 0.03 -0.01 -0.02 -0.11 15 1 -0.06 -0.15 0.01 0.00 0.00 0.05 0.05 0.04 -0.13 16 1 0.04 -0.12 0.04 0.07 0.02 0.07 -0.09 0.03 -0.13 17 6 -0.08 -0.03 -0.01 0.07 0.05 -0.01 0.07 -0.06 -0.10 18 1 -0.11 -0.11 0.16 0.09 0.13 -0.13 0.09 0.00 -0.25 19 1 -0.24 0.10 -0.05 0.19 -0.01 0.03 0.22 -0.17 -0.06 20 6 0.09 -0.04 -0.17 -0.09 0.03 0.05 -0.06 -0.04 0.06 21 1 0.27 -0.12 -0.12 -0.23 0.07 0.01 -0.32 0.05 0.00 22 1 0.09 0.04 -0.37 -0.09 -0.04 0.19 -0.06 -0.09 0.34 23 6 0.01 0.03 -0.03 -0.04 0.02 -0.05 0.06 0.04 -0.08 24 1 -0.06 0.02 -0.04 -0.19 0.03 -0.04 0.04 -0.01 -0.12 25 1 0.08 0.01 -0.15 0.03 0.05 -0.19 0.06 0.08 -0.09 26 6 0.15 0.09 0.09 0.09 0.00 0.11 0.03 0.05 -0.10 27 1 0.34 0.03 0.19 0.25 -0.07 0.25 0.02 0.04 -0.07 28 1 0.12 0.31 0.14 0.06 0.21 0.16 0.04 0.05 -0.11 29 6 0.05 -0.02 0.01 0.01 -0.15 0.00 0.04 -0.01 -0.14 30 1 0.05 -0.01 -0.02 -0.15 -0.22 -0.12 0.03 0.00 -0.16 31 1 -0.01 -0.09 0.09 0.12 -0.34 0.05 0.07 -0.03 -0.14 32 6 0.01 -0.03 -0.12 -0.04 0.05 -0.02 0.07 -0.04 -0.05 33 1 -0.08 -0.01 -0.11 -0.13 0.14 0.02 0.18 -0.04 -0.04 34 1 0.01 -0.03 -0.18 0.05 0.10 -0.13 0.07 -0.04 0.01 7 8 9 A A A Frequencies -- 267.2127 274.1602 308.0543 Red. masses -- 3.0461 2.9983 2.4372 Frc consts -- 0.1281 0.1328 0.1363 %ModelSys -- 89.7001 16.5616 32.7664 %RealSys -- 10.2999 83.4384 67.2336 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.01 -0.02 -0.07 0.03 -0.02 -0.03 2 6 -0.06 0.09 0.16 0.02 -0.03 -0.08 0.07 -0.07 -0.08 3 6 0.11 -0.03 -0.19 -0.02 0.00 0.02 0.02 -0.02 0.05 4 6 -0.01 0.00 -0.02 -0.03 0.00 0.05 -0.01 -0.01 0.11 5 6 -0.15 0.04 0.15 0.00 0.02 0.02 0.00 0.01 0.11 6 6 0.10 -0.11 -0.14 0.06 -0.03 -0.11 0.08 -0.03 -0.06 7 1 -0.14 0.18 0.33 0.03 -0.06 -0.11 0.10 -0.12 -0.16 8 1 0.20 -0.05 -0.33 -0.03 -0.01 0.04 0.03 -0.04 0.05 9 1 -0.28 0.08 0.31 0.01 0.03 0.03 -0.02 0.05 0.17 10 1 0.19 -0.21 -0.27 0.10 -0.04 -0.19 0.11 -0.03 -0.12 11 6 -0.04 0.02 -0.04 0.01 0.02 -0.01 -0.03 0.03 -0.04 12 1 -0.09 -0.06 -0.10 0.02 0.05 0.03 -0.05 -0.07 -0.15 13 1 -0.07 0.11 -0.08 0.01 -0.03 0.02 -0.11 0.15 -0.07 14 6 0.00 0.02 0.00 -0.02 0.01 -0.03 0.01 -0.06 0.09 15 1 -0.02 0.02 0.03 0.10 0.13 -0.06 -0.20 -0.22 0.19 16 1 0.01 0.01 0.01 -0.14 -0.02 -0.19 0.25 -0.15 0.21 17 6 0.01 0.00 0.01 -0.10 -0.13 0.18 -0.10 0.08 0.00 18 1 0.01 0.00 0.01 -0.12 -0.18 0.29 -0.10 0.10 0.06 19 1 0.01 0.01 0.01 -0.25 -0.20 0.09 -0.15 0.15 -0.01 20 6 0.02 0.00 0.00 -0.04 -0.11 0.18 -0.07 0.08 -0.04 21 1 0.04 0.00 0.01 -0.11 -0.19 0.14 -0.08 0.08 -0.04 22 1 0.01 0.00 -0.02 -0.03 -0.10 0.26 -0.05 0.16 0.00 23 6 0.04 -0.03 0.06 0.05 0.01 -0.02 -0.04 0.05 -0.02 24 1 0.18 0.01 0.10 0.10 -0.04 -0.05 -0.11 -0.04 -0.10 25 1 -0.01 -0.13 0.16 0.06 -0.03 -0.02 -0.03 0.15 -0.06 26 6 -0.02 -0.02 -0.02 0.08 0.12 -0.03 -0.05 0.05 -0.03 27 1 -0.08 0.00 -0.06 0.21 0.09 0.00 -0.06 0.04 0.01 28 1 0.00 -0.09 -0.06 0.09 0.25 -0.04 -0.05 0.05 -0.02 29 6 -0.01 0.02 0.01 -0.02 0.08 -0.06 0.03 -0.04 -0.09 30 1 0.00 0.02 0.02 -0.03 0.08 -0.07 -0.02 -0.05 -0.19 31 1 -0.01 0.05 -0.01 -0.03 0.06 -0.04 0.13 -0.12 -0.10 32 6 -0.01 0.01 0.01 -0.01 0.06 -0.04 0.07 -0.05 0.02 33 1 -0.01 0.01 0.01 0.02 0.25 0.03 0.20 -0.23 -0.03 34 1 -0.02 0.01 0.00 -0.06 0.03 -0.20 0.10 -0.03 0.26 10 11 12 A A A Frequencies -- 325.3401 331.6912 369.1043 Red. masses -- 2.5547 2.1245 2.3331 Frc consts -- 0.1593 0.1377 0.1873 %ModelSys -- 40.9281 14.4072 17.0962 %RealSys -- 59.0719 85.5928 82.9038 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 0.12 0.03 -0.01 0.03 -0.07 0.01 0.05 2 6 0.06 -0.03 0.02 0.06 -0.04 -0.01 -0.03 0.00 -0.04 3 6 0.12 -0.05 -0.12 0.05 -0.02 0.01 0.00 -0.01 -0.03 4 6 0.01 -0.01 0.00 0.02 -0.01 0.04 -0.01 0.05 0.07 5 6 0.07 -0.07 -0.06 0.01 -0.01 0.07 0.05 0.00 -0.01 6 6 0.03 -0.02 0.08 0.02 0.00 0.06 0.04 -0.01 -0.04 7 1 0.10 -0.03 -0.02 0.09 -0.07 -0.06 0.02 -0.02 -0.10 8 1 0.20 -0.07 -0.26 0.08 -0.03 -0.02 0.05 -0.08 -0.10 9 1 0.09 -0.11 -0.13 -0.02 0.01 0.12 0.11 -0.04 -0.11 10 1 0.02 -0.04 0.11 0.00 0.02 0.10 0.12 -0.02 -0.19 11 6 -0.08 0.01 -0.05 -0.08 0.05 -0.05 -0.04 0.00 0.13 12 1 -0.18 -0.13 -0.15 -0.19 -0.08 -0.12 0.01 0.15 0.29 13 1 -0.08 0.19 -0.18 -0.15 0.21 -0.12 0.05 -0.18 0.20 14 6 -0.08 -0.03 -0.01 -0.03 0.10 -0.02 -0.09 0.04 0.02 15 1 -0.13 -0.04 0.04 0.05 0.23 -0.01 0.00 0.12 -0.02 16 1 -0.03 -0.04 0.02 -0.15 0.13 -0.10 -0.21 0.13 0.01 17 6 0.00 -0.03 -0.06 0.06 -0.03 0.06 0.10 -0.03 -0.03 18 1 0.02 0.00 -0.18 0.04 -0.12 0.08 0.12 -0.03 -0.22 19 1 0.13 -0.07 -0.01 0.02 -0.01 0.04 0.30 -0.02 0.05 20 6 -0.06 -0.02 0.03 0.12 -0.05 -0.02 0.04 -0.06 -0.05 21 1 -0.16 0.05 0.01 0.27 -0.12 0.01 0.04 -0.04 -0.05 22 1 -0.06 -0.05 0.15 0.10 -0.07 -0.20 0.03 -0.10 -0.06 23 6 -0.06 0.01 -0.04 -0.09 0.04 -0.05 0.01 0.05 0.09 24 1 -0.19 -0.03 -0.09 -0.28 -0.01 -0.10 0.18 0.04 0.09 25 1 0.00 0.09 -0.16 -0.05 0.21 -0.15 -0.05 -0.03 0.22 26 6 0.05 0.11 0.05 -0.07 -0.03 0.01 -0.05 0.11 -0.01 27 1 0.26 0.07 0.07 -0.12 -0.03 0.04 -0.01 0.07 0.09 28 1 0.02 0.30 0.11 -0.09 -0.06 0.03 -0.02 0.18 -0.04 29 6 -0.03 0.11 0.04 0.00 -0.08 -0.02 -0.03 -0.04 -0.11 30 1 0.08 0.17 0.08 -0.12 -0.13 -0.11 -0.09 -0.06 -0.27 31 1 -0.15 0.17 0.09 0.11 -0.18 -0.03 0.07 -0.19 -0.08 32 6 -0.02 -0.03 0.02 -0.04 0.06 -0.04 0.02 -0.08 -0.02 33 1 0.06 -0.11 0.00 -0.17 0.24 0.02 0.12 -0.17 -0.05 34 1 -0.07 -0.07 0.13 -0.02 0.07 -0.27 -0.02 -0.11 0.10 13 14 15 A A A Frequencies -- 407.0797 419.6622 444.1803 Red. masses -- 1.9740 2.4503 2.5867 Frc consts -- 0.1927 0.2543 0.3007 %ModelSys -- 38.0924 41.8669 27.6720 %RealSys -- 61.9076 58.1331 72.3280 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 0.04 0.02 -0.01 0.09 0.05 0.08 0.03 2 6 0.06 -0.02 0.02 0.11 -0.01 -0.08 0.09 -0.02 -0.01 3 6 -0.07 0.05 -0.01 -0.08 0.11 0.04 -0.01 0.03 0.07 4 6 -0.08 0.04 -0.04 -0.03 0.07 -0.05 -0.02 -0.07 -0.06 5 6 -0.03 -0.03 -0.10 -0.05 0.02 0.01 -0.07 0.03 0.00 6 6 -0.01 -0.04 0.09 0.08 -0.06 -0.01 0.01 0.00 -0.04 7 1 0.14 0.02 0.01 0.28 -0.03 -0.22 0.02 0.01 0.06 8 1 -0.08 0.13 -0.01 -0.08 0.16 0.02 -0.13 0.17 0.23 9 1 -0.05 -0.11 -0.19 -0.09 -0.06 -0.06 -0.18 0.12 0.20 10 1 -0.04 -0.10 0.17 0.14 -0.16 -0.10 -0.07 -0.01 0.11 11 6 -0.03 -0.02 -0.08 -0.08 0.03 0.03 0.00 0.14 0.02 12 1 -0.14 -0.20 -0.22 -0.15 -0.02 0.03 -0.04 0.10 0.00 13 1 -0.11 0.20 -0.17 -0.05 0.10 -0.04 -0.01 0.19 -0.01 14 6 0.04 0.01 -0.01 -0.12 -0.01 0.02 0.00 0.10 0.03 15 1 0.03 0.03 0.01 -0.15 -0.02 0.06 0.02 0.16 0.05 16 1 0.04 0.00 -0.02 -0.08 -0.02 0.05 -0.05 0.09 -0.03 17 6 -0.02 0.01 0.02 -0.01 -0.03 -0.03 0.06 0.01 0.05 18 1 -0.03 -0.01 0.12 0.01 -0.02 -0.18 0.07 0.04 -0.02 19 1 -0.12 0.03 -0.02 0.15 -0.03 0.03 0.13 0.01 0.08 20 6 0.03 0.03 0.01 -0.04 -0.03 -0.01 -0.03 -0.05 -0.05 21 1 0.12 0.02 0.03 -0.20 -0.04 -0.05 0.07 -0.05 -0.03 22 1 0.03 0.05 -0.08 -0.03 -0.03 0.17 -0.04 -0.10 -0.16 23 6 0.04 -0.03 0.10 0.06 0.03 0.02 0.04 -0.09 -0.07 24 1 0.38 0.05 0.19 0.12 0.11 0.08 0.03 -0.09 -0.07 25 1 -0.05 -0.28 0.32 0.05 -0.05 0.05 0.07 -0.12 -0.12 26 6 -0.02 0.06 -0.01 0.02 -0.09 0.00 0.08 -0.04 -0.04 27 1 0.03 0.04 0.04 -0.21 -0.03 -0.08 0.25 -0.08 -0.01 28 1 0.01 0.13 -0.05 0.03 -0.32 -0.02 0.08 0.13 -0.05 29 6 -0.02 -0.02 -0.07 0.09 0.00 0.07 -0.11 0.00 -0.02 30 1 -0.15 -0.08 -0.21 0.22 0.06 0.23 -0.04 0.02 0.07 31 1 0.14 -0.17 -0.08 -0.08 0.16 0.07 -0.21 0.06 0.00 32 6 0.01 0.03 0.04 0.04 -0.01 -0.10 -0.07 -0.13 0.04 33 1 0.07 0.00 0.03 -0.09 0.10 -0.06 0.09 -0.35 -0.03 34 1 0.00 0.02 0.09 0.08 0.02 -0.26 -0.15 -0.18 0.32 16 17 18 A A A Frequencies -- 458.6450 505.7641 532.7831 Red. masses -- 4.7527 2.7475 1.4872 Frc consts -- 0.5890 0.4141 0.2487 %ModelSys -- 58.9461 17.8626 67.0757 %RealSys -- 41.0539 82.1374 32.9243 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.26 0.13 0.04 -0.09 -0.10 0.04 -0.04 -0.06 2 6 0.05 -0.02 0.05 -0.03 0.00 0.04 0.03 -0.02 -0.02 3 6 0.06 -0.07 0.02 0.01 -0.02 -0.05 0.04 0.00 -0.01 4 6 -0.23 -0.14 0.20 -0.01 0.02 0.02 0.05 -0.01 -0.06 5 6 -0.04 0.00 -0.09 0.04 -0.02 -0.03 0.03 -0.01 -0.03 6 6 -0.06 0.04 -0.07 -0.02 0.01 0.05 0.02 -0.02 -0.03 7 1 -0.10 -0.07 0.08 -0.09 0.07 0.17 -0.16 0.16 0.33 8 1 0.04 0.07 0.02 0.01 -0.04 -0.04 -0.20 0.11 0.35 9 1 0.05 0.09 -0.04 0.01 -0.03 -0.02 -0.26 0.11 0.36 10 1 -0.10 -0.06 0.03 -0.11 0.10 0.18 -0.22 0.18 0.35 11 6 0.11 0.12 -0.02 -0.02 0.02 0.00 -0.02 0.04 0.02 12 1 0.16 0.15 -0.02 -0.07 -0.06 -0.06 -0.01 0.11 0.11 13 1 0.25 0.10 -0.10 -0.17 0.10 0.04 0.03 -0.05 0.05 14 6 0.01 -0.02 -0.05 0.09 0.12 0.04 -0.09 -0.03 0.01 15 1 -0.02 -0.05 -0.04 0.20 0.23 0.00 -0.18 -0.10 0.08 16 1 0.07 -0.07 -0.07 -0.06 0.16 -0.06 0.03 -0.08 0.06 17 6 0.01 -0.02 -0.05 0.01 0.04 0.12 -0.01 -0.02 -0.04 18 1 0.01 -0.01 -0.04 0.01 0.12 0.23 -0.01 -0.06 -0.14 19 1 0.02 -0.05 -0.05 -0.09 0.08 0.09 0.08 -0.02 0.00 20 6 0.00 -0.01 0.00 -0.11 -0.04 -0.08 0.02 -0.01 0.02 21 1 -0.19 -0.01 -0.05 -0.33 -0.13 -0.15 0.00 0.00 0.01 22 1 0.01 0.01 0.20 -0.10 -0.04 0.14 0.03 0.01 0.05 23 6 -0.10 -0.15 0.07 -0.04 0.02 0.06 -0.05 -0.01 0.04 24 1 0.05 -0.25 0.00 -0.01 0.03 0.07 0.03 0.02 0.06 25 1 -0.13 -0.23 0.13 -0.06 0.01 0.09 -0.08 -0.04 0.11 26 6 -0.07 0.00 -0.01 -0.03 0.03 0.04 -0.03 0.05 0.02 27 1 -0.08 0.02 -0.08 -0.08 0.04 0.04 0.03 0.03 0.03 28 1 -0.09 -0.05 0.04 -0.05 -0.02 0.08 -0.05 0.11 0.06 29 6 0.12 -0.02 -0.02 0.07 -0.01 0.01 0.02 0.01 0.00 30 1 0.14 0.00 -0.03 0.29 0.11 0.10 0.00 0.01 -0.06 31 1 0.12 -0.01 -0.04 -0.16 0.11 0.08 0.07 -0.04 0.00 32 6 0.10 0.03 -0.11 0.06 -0.13 -0.17 0.03 0.02 -0.01 33 1 -0.02 0.18 -0.06 0.04 -0.21 -0.19 -0.01 0.10 0.01 34 1 0.16 0.07 -0.30 0.10 -0.10 -0.09 0.03 0.03 -0.10 19 20 21 A A A Frequencies -- 607.5932 611.8734 617.6720 Red. masses -- 1.4624 2.2016 3.8287 Frc consts -- 0.3181 0.4856 0.8606 %ModelSys -- 94.5433 72.7230 96.6512 %RealSys -- 5.4567 27.2770 3.3488 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.06 0.10 -0.09 -0.13 -0.06 0.04 -0.02 2 6 -0.05 -0.02 0.06 0.00 0.03 0.09 -0.03 0.24 -0.06 3 6 -0.08 -0.01 0.06 -0.02 0.03 0.00 0.17 0.14 0.09 4 6 0.04 -0.01 -0.06 -0.12 0.02 0.13 0.06 -0.02 0.04 5 6 0.03 0.02 -0.07 0.02 0.00 -0.06 0.01 -0.23 0.07 6 6 0.07 0.00 -0.05 0.01 0.01 0.00 -0.17 -0.15 -0.11 7 1 0.21 -0.25 -0.40 0.10 -0.01 -0.04 0.17 -0.03 -0.53 8 1 0.20 -0.15 -0.38 0.29 -0.06 -0.50 0.17 0.06 0.11 9 1 -0.36 0.19 0.46 0.05 -0.01 -0.10 0.05 -0.19 0.10 10 1 -0.10 0.13 0.22 -0.23 0.19 0.39 -0.41 0.12 0.26 11 6 0.01 -0.03 0.00 -0.01 0.08 0.01 -0.02 0.00 -0.03 12 1 0.02 -0.03 -0.01 0.00 0.17 0.14 -0.03 -0.07 -0.12 13 1 0.02 -0.02 -0.01 0.01 -0.05 0.08 -0.08 0.09 -0.06 14 6 0.03 0.00 -0.01 -0.07 0.00 0.01 0.00 0.01 0.00 15 1 0.07 0.02 -0.04 -0.22 -0.09 0.12 0.02 0.04 0.00 16 1 -0.02 0.03 -0.02 0.10 -0.09 0.06 -0.03 0.02 -0.02 17 6 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.01 18 1 0.00 0.02 0.04 0.00 -0.04 -0.13 0.00 0.00 0.02 19 1 -0.03 0.01 -0.01 0.10 -0.03 0.03 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 21 1 -0.03 0.00 -0.01 0.09 -0.02 0.03 -0.01 0.00 0.00 22 1 0.00 0.00 0.03 0.01 -0.01 -0.07 0.00 0.00 0.00 23 6 -0.03 -0.01 0.01 0.07 0.02 -0.03 0.02 -0.01 0.03 24 1 -0.01 0.02 0.03 0.01 -0.04 -0.08 0.13 0.00 0.05 25 1 -0.05 -0.02 0.05 0.11 0.03 -0.12 -0.01 -0.06 0.12 26 6 -0.02 0.01 0.01 0.04 -0.04 -0.03 0.01 0.00 0.00 27 1 0.04 0.00 0.02 -0.09 -0.01 -0.05 0.02 0.00 0.01 28 1 -0.03 0.07 0.04 0.07 -0.17 -0.10 0.02 0.01 -0.01 29 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 30 1 0.02 0.01 -0.01 -0.04 -0.03 0.04 0.00 -0.01 0.01 31 1 0.01 0.00 0.00 -0.02 0.01 -0.02 0.00 -0.01 0.00 32 6 0.01 0.00 -0.01 -0.03 0.00 0.03 0.00 0.00 -0.01 33 1 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.02 -0.01 34 1 0.01 0.01 -0.01 -0.04 -0.01 0.02 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 641.3144 671.2730 677.4149 Red. masses -- 2.1955 1.5308 1.4208 Frc consts -- 0.5320 0.4064 0.3841 %ModelSys -- 65.0602 97.4004 99.4030 %RealSys -- 34.9398 2.5996 0.5970 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.11 -0.01 0.05 0.04 0.00 0.00 0.02 2 6 0.01 0.02 0.08 0.02 -0.06 -0.07 -0.04 -0.01 0.08 3 6 0.01 0.00 0.09 -0.06 -0.01 0.08 0.01 -0.05 -0.08 4 6 0.09 -0.05 -0.13 0.05 0.01 -0.05 0.00 0.00 -0.02 5 6 -0.07 0.02 0.06 -0.06 0.00 0.07 -0.05 0.06 0.05 6 6 -0.05 0.04 0.05 0.03 -0.06 -0.07 0.08 -0.02 -0.06 7 1 0.16 -0.18 -0.27 -0.27 0.16 0.41 0.22 -0.23 -0.37 8 1 0.20 -0.05 -0.22 0.25 -0.18 -0.40 -0.29 0.10 0.38 9 1 0.23 -0.08 -0.30 0.22 -0.15 -0.35 0.25 -0.09 -0.39 10 1 0.18 -0.18 -0.31 -0.24 0.15 0.37 -0.21 0.21 0.41 11 6 0.01 0.10 0.00 0.02 0.02 0.00 0.00 0.00 0.00 12 1 0.03 0.19 0.12 0.02 0.00 -0.03 0.01 0.01 0.02 13 1 0.04 -0.02 0.06 0.04 0.04 -0.03 0.02 -0.02 0.01 14 6 -0.05 0.02 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 15 1 -0.19 -0.07 0.11 0.02 0.00 -0.02 0.01 0.00 -0.01 16 1 0.13 -0.09 0.04 0.01 0.00 -0.02 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.04 -0.06 0.00 0.00 0.02 0.00 0.00 0.02 19 1 0.04 -0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 20 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 22 1 0.02 0.00 0.05 0.00 -0.01 0.02 0.00 0.00 0.01 23 6 -0.09 -0.08 0.02 0.00 0.02 0.01 -0.01 0.00 0.00 24 1 0.03 -0.02 0.08 0.00 0.05 0.03 -0.04 0.00 0.00 25 1 -0.15 -0.13 0.16 -0.02 0.02 0.03 0.00 0.02 -0.02 26 6 -0.05 0.03 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 27 1 0.20 -0.02 0.04 -0.01 0.01 0.02 0.00 0.01 0.00 28 1 -0.10 0.25 0.11 -0.01 0.02 0.02 -0.01 0.00 0.01 29 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.05 0.03 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 31 1 0.01 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 32 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.03 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 769.6305 788.2795 808.9866 Red. masses -- 1.7515 1.4621 1.6897 Frc consts -- 0.6113 0.5353 0.6515 %ModelSys -- 28.7982 15.6673 24.2525 %RealSys -- 71.2018 84.3327 75.7475 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.02 0.02 -0.02 0.00 0.04 0.02 2 6 0.04 0.06 -0.02 -0.01 -0.04 0.03 -0.07 -0.01 -0.02 3 6 0.02 0.07 0.00 0.02 -0.05 0.02 -0.05 -0.03 -0.04 4 6 -0.03 -0.03 0.02 0.03 0.01 -0.03 0.00 0.04 0.03 5 6 0.04 0.08 0.02 -0.04 -0.01 -0.03 0.02 -0.08 0.03 6 6 0.05 0.07 -0.03 -0.05 -0.02 -0.01 0.03 -0.04 0.06 7 1 0.04 0.14 0.08 -0.03 -0.11 -0.04 -0.07 -0.02 -0.04 8 1 0.08 0.10 -0.10 0.00 -0.06 0.05 -0.11 -0.10 0.07 9 1 0.17 0.09 -0.06 -0.06 -0.01 -0.01 -0.09 -0.11 0.07 10 1 -0.02 0.21 0.05 -0.02 -0.12 -0.04 0.05 -0.06 0.04 11 6 -0.02 -0.11 0.02 0.05 0.02 -0.01 0.03 0.06 -0.03 12 1 -0.03 -0.21 -0.12 0.04 -0.04 -0.09 0.05 0.13 0.05 13 1 -0.13 0.02 0.00 0.02 0.11 -0.05 0.11 -0.02 -0.02 14 6 -0.02 -0.05 0.04 0.00 -0.02 0.01 0.03 0.04 -0.04 15 1 0.20 0.07 -0.12 0.11 0.04 -0.07 -0.13 -0.07 0.06 16 1 -0.26 0.08 -0.04 -0.10 -0.03 -0.12 0.24 -0.07 0.03 17 6 -0.04 0.01 0.02 -0.06 -0.01 0.05 -0.01 0.03 0.00 18 1 0.01 0.14 -0.24 0.03 0.23 -0.38 0.01 0.12 -0.08 19 1 0.23 -0.05 0.12 0.38 -0.17 0.18 0.07 -0.10 0.00 20 6 -0.03 0.02 0.02 -0.08 0.00 0.01 -0.02 0.00 0.05 21 1 0.21 -0.05 0.07 0.30 -0.19 0.07 0.24 -0.02 0.11 22 1 -0.02 0.15 -0.22 -0.05 0.16 -0.37 -0.01 0.09 -0.20 23 6 -0.06 -0.08 -0.02 0.02 0.04 0.01 0.01 0.06 -0.02 24 1 0.07 -0.10 -0.03 -0.03 0.05 0.01 0.15 0.09 0.01 25 1 -0.10 -0.12 0.10 0.04 0.06 -0.04 -0.05 0.01 0.11 26 6 -0.03 -0.04 -0.04 0.02 0.06 0.03 -0.03 -0.03 -0.04 27 1 0.27 -0.11 0.05 -0.21 0.11 -0.06 0.17 -0.11 0.18 28 1 -0.07 0.26 0.05 0.03 -0.19 0.00 -0.03 0.27 -0.02 29 6 0.02 -0.03 -0.02 0.04 0.03 0.01 -0.01 -0.08 -0.04 30 1 0.16 0.03 0.15 -0.01 0.01 -0.11 0.29 0.07 0.24 31 1 -0.09 0.16 -0.07 0.10 -0.10 0.05 -0.26 0.27 -0.08 32 6 0.02 0.00 0.01 0.00 0.00 -0.01 0.01 -0.05 0.03 33 1 -0.01 0.08 0.03 0.03 -0.01 -0.02 -0.09 0.18 0.10 34 1 0.09 0.05 -0.07 0.03 0.02 0.02 0.11 0.02 -0.21 28 29 30 A A A Frequencies -- 854.4111 891.4407 909.9005 Red. masses -- 3.0399 1.8441 1.8144 Frc consts -- 1.3075 0.8634 0.8850 %ModelSys -- 59.8112 15.8813 3.7824 %RealSys -- 40.1888 84.1187 96.2176 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 0.00 -0.05 0.01 0.01 0.00 2 6 0.09 -0.12 0.10 -0.06 0.03 -0.02 0.00 -0.01 0.00 3 6 0.16 -0.05 0.08 -0.07 -0.04 -0.03 0.01 -0.01 0.01 4 6 0.02 0.04 0.01 0.02 0.01 0.02 0.01 0.03 0.01 5 6 -0.10 0.09 -0.13 0.01 -0.02 0.01 -0.03 0.01 -0.03 6 6 -0.15 0.00 -0.12 -0.01 -0.02 0.02 -0.02 -0.03 0.00 7 1 0.01 -0.21 0.05 -0.05 0.00 -0.07 -0.01 -0.02 0.00 8 1 0.16 0.02 0.08 -0.08 -0.13 0.01 0.01 -0.03 0.02 9 1 -0.05 0.14 -0.10 -0.01 -0.03 0.02 -0.06 -0.01 -0.04 10 1 -0.15 -0.12 -0.09 0.01 -0.07 -0.01 -0.02 -0.09 0.02 11 6 -0.03 -0.06 0.03 0.10 0.10 0.11 0.00 -0.01 -0.04 12 1 -0.07 -0.12 -0.02 0.01 -0.24 -0.28 0.03 0.07 0.04 13 1 -0.11 -0.01 0.05 -0.10 0.54 -0.10 0.11 -0.10 -0.04 14 6 -0.01 -0.01 0.03 -0.03 -0.07 0.06 -0.03 -0.03 -0.01 15 1 0.05 0.00 -0.04 0.25 0.05 -0.19 -0.02 0.03 0.03 16 1 -0.10 0.10 0.09 -0.32 0.01 -0.15 -0.04 -0.07 -0.07 17 6 0.01 0.03 -0.04 -0.03 -0.02 -0.06 0.01 -0.03 0.06 18 1 -0.02 -0.07 0.11 -0.04 -0.13 -0.10 0.01 -0.07 -0.05 19 1 -0.15 0.13 -0.08 0.02 0.14 0.00 0.09 -0.04 0.08 20 6 0.04 0.01 0.02 0.06 0.01 -0.03 0.04 0.04 0.01 21 1 -0.04 0.17 0.02 -0.16 0.16 -0.06 -0.02 -0.11 -0.03 22 1 0.03 -0.03 0.11 0.06 -0.02 0.23 0.04 0.05 0.06 23 6 0.06 0.13 -0.02 0.02 0.01 0.01 0.00 0.02 0.10 24 1 0.15 0.19 0.04 -0.05 0.00 -0.01 -0.27 0.08 0.13 25 1 0.00 0.13 0.09 0.02 0.09 -0.01 0.05 0.18 -0.05 26 6 -0.02 0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.10 0.02 27 1 0.00 -0.05 0.23 0.07 -0.05 0.07 0.11 -0.16 0.22 28 1 0.02 0.18 -0.07 0.01 0.10 -0.04 0.03 0.14 -0.04 29 6 -0.03 -0.07 -0.03 -0.03 -0.01 -0.01 -0.03 -0.02 -0.08 30 1 0.22 0.06 0.17 -0.01 -0.01 0.04 0.03 -0.03 0.24 31 1 -0.25 0.21 -0.05 -0.02 0.06 -0.05 -0.15 0.20 -0.12 32 6 0.00 -0.06 0.05 0.01 0.00 0.02 0.01 0.14 -0.10 33 1 -0.15 0.18 0.12 -0.05 0.05 0.04 0.39 -0.23 -0.20 34 1 0.07 0.00 -0.21 -0.01 -0.01 -0.05 -0.01 0.10 0.43 31 32 33 A A A Frequencies -- 920.0608 984.0808 1004.7162 Red. masses -- 1.8437 1.7584 2.9312 Frc consts -- 0.9196 1.0033 1.7433 %ModelSys -- 12.7561 16.2477 85.1857 %RealSys -- 87.2439 83.7523 14.8143 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.01 -0.04 0.03 0.03 -0.02 0.00 2 6 0.01 0.06 -0.02 0.01 0.00 0.01 -0.12 0.12 -0.13 3 6 -0.04 0.01 -0.01 -0.03 -0.02 -0.02 0.13 -0.06 0.10 4 6 0.05 -0.03 -0.01 0.02 0.00 0.02 0.01 0.02 0.06 5 6 -0.01 0.05 -0.03 0.04 0.04 0.01 -0.12 0.13 -0.14 6 6 -0.03 -0.02 -0.02 -0.08 0.00 -0.06 0.12 -0.06 0.10 7 1 0.08 0.12 0.00 0.07 0.04 0.02 -0.28 0.03 -0.15 8 1 -0.03 0.00 -0.03 -0.04 -0.05 0.00 0.13 -0.35 0.19 9 1 0.03 0.07 -0.04 0.15 0.13 0.05 -0.25 0.02 -0.21 10 1 -0.03 -0.07 0.00 -0.07 0.04 -0.08 0.08 -0.33 0.24 11 6 0.00 -0.02 0.03 0.03 0.00 0.13 0.00 -0.04 0.02 12 1 -0.11 -0.11 0.01 -0.24 -0.29 -0.02 -0.12 -0.09 0.05 13 1 -0.05 0.08 -0.01 -0.11 0.34 -0.03 0.00 0.02 -0.02 14 6 0.02 0.06 -0.03 0.03 0.08 -0.07 -0.01 0.04 -0.02 15 1 -0.11 -0.11 0.01 -0.20 -0.22 -0.02 -0.10 -0.06 0.03 16 1 0.18 0.04 0.14 0.30 0.01 0.16 0.09 0.02 0.08 17 6 -0.02 0.03 -0.04 0.00 -0.02 -0.05 -0.01 0.00 0.01 18 1 -0.01 0.05 -0.01 0.00 -0.02 0.04 -0.01 0.00 -0.02 19 1 -0.04 -0.05 -0.06 -0.09 -0.26 -0.13 0.04 -0.03 0.03 20 6 0.01 -0.02 0.05 -0.03 -0.04 0.04 -0.01 -0.02 -0.02 21 1 0.12 0.00 0.07 0.12 -0.16 0.05 -0.04 -0.07 -0.03 22 1 0.02 0.06 -0.06 -0.03 -0.08 -0.12 -0.01 -0.02 0.01 23 6 0.03 -0.09 0.15 -0.02 0.03 -0.04 0.01 -0.01 -0.02 24 1 -0.54 -0.21 -0.01 0.17 0.05 -0.01 0.07 -0.11 -0.11 25 1 0.20 0.27 -0.28 -0.11 -0.01 0.16 -0.05 0.11 0.10 26 6 0.01 0.03 0.02 0.00 -0.03 0.00 -0.02 -0.04 -0.04 27 1 -0.11 0.07 -0.03 0.08 -0.04 0.01 0.22 -0.06 -0.08 28 1 0.11 -0.05 -0.18 -0.08 0.01 0.14 -0.08 0.11 0.08 29 6 -0.04 0.00 -0.08 0.04 0.01 0.02 0.03 0.03 0.05 30 1 0.10 0.08 -0.08 -0.06 -0.05 0.05 -0.12 -0.04 -0.04 31 1 -0.13 0.05 -0.04 0.08 -0.04 0.03 0.20 -0.06 -0.01 32 6 0.04 -0.07 0.00 -0.02 0.06 -0.05 0.00 -0.01 0.01 33 1 0.02 0.19 0.08 0.19 -0.13 -0.11 -0.07 -0.04 -0.01 34 1 0.02 -0.06 -0.25 -0.09 0.00 0.20 -0.05 -0.04 -0.02 34 35 36 A A A Frequencies -- 1014.6252 1023.6875 1044.5059 Red. masses -- 1.8725 1.8423 1.7403 Frc consts -- 1.1358 1.1375 1.1187 %ModelSys -- 24.6651 13.8538 11.4408 %RealSys -- 75.3349 86.1462 88.5592 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 0.04 -0.02 0.01 -0.04 0.01 -0.02 2 6 -0.04 0.00 -0.02 0.02 0.04 -0.01 0.02 -0.06 0.03 3 6 0.08 0.01 0.05 -0.06 -0.02 -0.02 0.03 0.03 0.00 4 6 -0.04 0.00 -0.04 0.05 -0.02 0.02 -0.02 0.05 0.00 5 6 -0.03 -0.02 0.00 0.00 0.03 -0.02 -0.01 -0.04 0.00 6 6 0.09 0.03 0.05 -0.04 -0.03 -0.01 0.01 0.00 0.01 7 1 -0.17 -0.10 -0.06 0.12 0.11 0.01 -0.02 -0.09 0.02 8 1 0.10 0.01 0.03 -0.06 -0.07 -0.01 0.03 0.13 -0.02 9 1 -0.12 -0.10 -0.05 0.06 0.08 0.00 -0.11 -0.11 -0.02 10 1 0.10 0.08 0.04 -0.05 -0.14 0.02 0.01 0.06 -0.01 11 6 -0.02 0.04 0.07 -0.03 0.04 -0.02 -0.05 0.06 0.03 12 1 0.05 -0.03 -0.09 -0.07 0.11 0.12 0.12 0.11 -0.04 13 1 -0.19 0.11 0.11 0.15 -0.03 -0.08 -0.25 -0.02 0.20 14 6 0.01 -0.03 0.02 -0.02 -0.07 0.02 0.07 -0.02 0.02 15 1 0.08 -0.02 -0.07 0.04 0.16 0.12 0.12 0.04 -0.03 16 1 -0.10 0.06 0.04 -0.19 -0.05 -0.13 -0.04 0.01 -0.04 17 6 0.05 -0.02 -0.09 0.11 -0.05 -0.01 0.00 -0.02 -0.07 18 1 0.01 -0.05 0.17 0.06 -0.03 0.30 0.01 0.16 0.07 19 1 -0.23 -0.07 -0.20 -0.22 0.01 -0.13 -0.13 -0.15 -0.14 20 6 -0.04 0.00 0.06 -0.12 0.02 -0.03 -0.07 -0.05 -0.01 21 1 0.21 0.10 0.13 0.11 0.15 0.06 0.06 0.00 0.02 22 1 -0.07 -0.13 -0.22 -0.15 -0.22 -0.30 -0.06 -0.02 -0.15 23 6 -0.06 -0.02 0.00 0.03 -0.01 0.03 0.02 0.01 0.07 24 1 -0.02 0.10 0.11 -0.01 -0.24 -0.17 -0.22 0.14 0.16 25 1 0.01 -0.28 -0.09 -0.02 0.25 0.08 0.07 0.15 -0.04 26 6 0.07 0.04 0.05 -0.02 0.04 -0.03 -0.02 -0.10 -0.04 27 1 -0.27 0.11 -0.01 0.02 0.04 -0.05 0.34 -0.14 -0.05 28 1 0.08 -0.24 -0.02 -0.06 0.09 0.04 -0.03 0.20 0.00 29 6 0.01 -0.05 -0.08 0.09 -0.03 0.01 0.03 0.10 0.02 30 1 0.19 0.04 0.09 0.17 0.02 0.06 -0.19 -0.04 -0.07 31 1 -0.26 0.08 0.03 0.08 0.07 -0.05 0.41 0.02 -0.18 32 6 -0.03 0.04 -0.02 -0.04 0.04 0.05 0.03 -0.01 0.01 33 1 0.23 0.03 -0.02 -0.12 -0.05 0.01 0.09 0.11 0.04 34 1 0.03 0.06 0.12 0.21 0.19 0.13 -0.12 -0.11 -0.14 37 38 39 A A A Frequencies -- 1093.1007 1109.4761 1114.4183 Red. masses -- 1.3648 1.3185 1.4151 Frc consts -- 0.9608 0.9562 1.0355 %ModelSys -- 4.3811 11.1212 14.2201 %RealSys -- 95.6189 88.8788 85.7799 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 -0.01 -0.02 -0.01 -0.01 0.03 -0.03 0.03 2 6 -0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.04 -0.02 3 6 -0.01 -0.02 0.00 0.04 0.01 0.02 -0.01 -0.03 0.00 4 6 -0.01 0.01 0.01 -0.04 0.01 -0.02 0.01 -0.02 0.02 5 6 0.02 0.00 0.01 0.01 -0.02 0.01 0.01 0.04 -0.01 6 6 -0.02 0.00 -0.01 0.01 0.03 -0.01 -0.02 -0.02 -0.01 7 1 -0.02 0.00 -0.01 -0.12 -0.10 -0.03 0.07 0.09 0.00 8 1 -0.01 -0.10 0.03 0.04 0.05 0.00 -0.01 -0.17 0.05 9 1 0.07 0.04 0.03 -0.03 -0.04 0.00 0.13 0.14 0.04 10 1 -0.02 -0.01 -0.02 0.03 0.17 -0.06 -0.03 -0.11 0.03 11 6 0.04 -0.04 -0.04 0.03 -0.02 0.05 -0.06 0.04 0.01 12 1 -0.13 -0.06 0.08 -0.24 -0.17 0.09 -0.20 0.09 0.22 13 1 0.38 0.03 -0.30 0.15 0.16 -0.16 0.11 -0.01 -0.07 14 6 -0.07 0.00 0.02 -0.01 0.02 -0.04 0.05 -0.07 0.02 15 1 -0.04 -0.01 -0.02 -0.14 0.00 0.10 0.07 0.21 0.19 16 1 -0.11 0.13 0.14 0.12 -0.13 -0.10 -0.09 -0.14 -0.22 17 6 0.03 0.06 0.02 0.03 -0.04 0.05 0.02 -0.02 -0.03 18 1 0.00 -0.07 0.08 0.03 -0.02 0.04 0.06 0.36 0.10 19 1 -0.01 0.34 0.07 0.04 -0.11 0.03 -0.12 -0.26 -0.14 20 6 -0.05 -0.03 0.01 -0.02 0.02 -0.06 0.02 0.04 0.01 21 1 0.06 0.13 0.06 -0.09 -0.04 -0.07 0.01 -0.06 -0.01 22 1 -0.08 -0.20 -0.16 -0.02 0.01 0.00 0.08 0.37 0.08 23 6 -0.05 0.02 0.00 0.01 -0.01 0.02 -0.03 0.01 -0.05 24 1 -0.06 0.28 0.22 -0.17 0.23 0.21 0.04 0.22 0.14 25 1 -0.01 -0.18 -0.03 0.16 -0.23 -0.26 0.00 -0.24 -0.05 26 6 0.04 -0.05 0.01 -0.02 0.01 -0.02 0.01 -0.03 0.03 27 1 0.08 -0.02 -0.08 0.00 0.00 0.03 -0.03 -0.03 0.06 28 1 0.00 -0.06 0.07 0.07 0.10 -0.18 0.03 -0.06 -0.03 29 6 0.02 0.04 -0.04 0.01 0.01 0.00 -0.07 0.03 -0.01 30 1 -0.05 -0.01 -0.03 0.05 0.04 -0.03 -0.08 0.02 -0.09 31 1 0.11 0.04 -0.09 0.13 0.10 -0.13 -0.10 -0.08 0.09 32 6 0.01 -0.03 0.01 0.00 0.01 0.05 0.05 -0.02 -0.02 33 1 0.26 0.20 0.08 -0.36 -0.11 0.00 0.05 0.06 0.01 34 1 -0.20 -0.16 -0.15 0.30 0.19 0.05 -0.01 -0.04 -0.10 40 41 42 A A A Frequencies -- 1137.6491 1154.2125 1157.1383 Red. masses -- 1.4885 1.2547 1.1515 Frc consts -- 1.1351 0.9848 0.9084 %ModelSys -- 12.2843 15.8030 3.3395 %RealSys -- 87.7157 84.1970 96.6605 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 -0.04 0.03 0.01 0.01 0.00 0.00 -0.01 2 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 0.00 0.01 -0.01 3 6 0.01 0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 -0.01 0.01 -0.03 0.02 -0.01 -0.04 -0.03 5 6 -0.01 -0.04 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 6 6 0.02 0.02 0.01 -0.01 -0.02 0.00 0.02 0.01 0.01 7 1 -0.12 -0.11 -0.02 0.12 0.12 0.02 -0.02 0.00 -0.01 8 1 0.01 0.14 -0.04 -0.03 -0.16 0.04 0.01 0.04 -0.02 9 1 -0.12 -0.13 -0.04 0.11 0.10 0.05 0.00 -0.01 0.00 10 1 0.03 0.13 -0.04 -0.02 -0.16 0.07 0.02 0.04 -0.01 11 6 0.02 -0.01 0.01 0.00 0.00 -0.04 -0.01 0.00 0.00 12 1 -0.08 -0.05 0.02 0.29 0.08 -0.19 -0.10 0.00 0.08 13 1 0.31 0.09 -0.25 -0.22 -0.11 0.19 0.11 0.02 -0.09 14 6 -0.05 -0.03 0.02 -0.03 0.02 0.01 0.01 -0.01 0.00 15 1 0.00 -0.08 -0.08 0.01 -0.10 -0.13 0.02 -0.03 -0.04 16 1 -0.17 0.22 0.25 -0.05 0.17 0.20 -0.04 0.06 0.06 17 6 0.06 0.04 -0.02 0.01 0.00 -0.02 -0.01 0.01 0.00 18 1 0.04 0.07 0.17 -0.02 -0.20 0.01 0.01 0.15 0.02 19 1 -0.13 -0.06 -0.11 -0.02 0.06 -0.01 -0.02 -0.03 -0.01 20 6 0.00 0.02 0.08 -0.02 -0.01 0.03 -0.01 -0.04 -0.02 21 1 0.12 -0.20 0.07 0.07 -0.07 0.04 -0.03 -0.05 -0.03 22 1 0.03 0.22 -0.02 -0.03 -0.05 -0.06 -0.01 -0.03 -0.01 23 6 0.07 -0.01 0.00 0.04 0.00 -0.04 0.03 -0.01 -0.03 24 1 0.02 -0.15 -0.12 -0.04 0.27 0.19 0.11 -0.19 -0.16 25 1 0.03 0.18 0.02 0.16 -0.29 -0.26 0.06 -0.06 -0.09 26 6 -0.07 -0.02 -0.01 -0.08 0.00 0.00 -0.05 0.03 0.03 27 1 0.12 -0.06 0.00 -0.04 -0.06 0.20 -0.35 -0.07 0.59 28 1 -0.05 0.09 -0.01 0.01 0.14 -0.13 0.11 0.14 -0.23 29 6 -0.04 0.02 0.05 0.00 0.03 0.03 0.02 0.00 0.03 30 1 0.01 0.07 -0.20 0.06 0.08 -0.13 -0.07 -0.07 0.19 31 1 -0.15 -0.25 0.28 0.03 -0.08 0.07 0.24 0.13 -0.17 32 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.01 0.02 0.00 33 1 -0.03 -0.11 -0.08 -0.10 -0.11 -0.06 0.17 0.07 0.02 34 1 0.12 0.05 0.00 0.17 0.11 0.05 -0.22 -0.13 -0.03 43 44 45 A A A Frequencies -- 1173.1449 1196.8957 1215.7333 Red. masses -- 1.2188 1.5543 1.3672 Frc consts -- 0.9883 1.3119 1.1906 %ModelSys -- 2.3262 0.2511 0.5101 %RealSys -- 97.6738 99.7489 99.4899 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 -0.01 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 -0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.02 0.00 0.01 0.00 0.01 0.02 0.01 0.01 8 1 0.01 0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 9 1 -0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.03 -0.03 -0.01 10 1 0.01 0.07 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 11 6 0.02 -0.02 0.02 0.06 -0.04 0.01 0.06 -0.04 0.01 12 1 -0.06 -0.07 0.02 0.24 -0.09 -0.24 0.30 -0.10 -0.30 13 1 -0.09 0.03 0.06 -0.15 0.00 0.12 -0.10 0.00 0.08 14 6 0.01 0.01 -0.02 -0.07 0.03 -0.01 -0.10 0.02 -0.02 15 1 -0.07 0.18 0.22 -0.19 0.13 0.22 -0.25 0.09 0.22 16 1 0.14 -0.33 -0.37 0.01 -0.09 -0.11 -0.09 -0.06 -0.11 17 6 0.00 -0.01 0.01 0.08 -0.02 0.00 0.05 0.03 0.02 18 1 -0.02 -0.17 -0.08 0.02 -0.26 0.12 0.07 0.38 0.16 19 1 0.06 0.19 0.07 -0.05 0.11 -0.03 -0.10 -0.22 -0.09 20 6 -0.02 0.04 0.01 -0.07 0.04 0.00 0.02 0.00 -0.03 21 1 0.08 0.37 0.08 0.04 -0.12 0.00 -0.09 -0.13 -0.07 22 1 -0.06 -0.18 -0.11 -0.01 0.35 -0.11 0.03 0.08 0.05 23 6 0.06 -0.01 -0.03 -0.07 0.02 0.00 0.06 -0.01 -0.01 24 1 0.03 -0.03 -0.03 0.07 -0.11 -0.10 0.00 0.02 0.02 25 1 0.07 0.01 -0.07 -0.18 0.12 0.22 0.13 -0.07 -0.15 26 6 -0.07 -0.02 0.02 0.08 -0.03 0.01 -0.05 0.03 0.02 27 1 0.00 -0.07 0.14 -0.09 -0.05 0.20 0.03 0.05 -0.14 28 1 -0.05 0.09 -0.01 0.19 -0.07 -0.23 -0.19 0.01 0.29 29 6 0.00 0.03 0.02 -0.06 0.05 0.01 0.02 -0.04 -0.02 30 1 0.10 0.11 -0.19 -0.27 -0.09 0.06 0.10 0.00 0.05 31 1 -0.13 -0.22 0.25 0.08 0.07 -0.09 0.01 0.07 -0.08 32 6 0.01 0.00 -0.04 0.06 -0.04 -0.01 -0.03 0.01 0.02 33 1 0.27 0.10 0.00 -0.01 0.04 0.02 0.09 0.11 0.05 34 1 -0.07 -0.06 -0.06 0.18 0.04 -0.13 -0.27 -0.14 0.00 46 47 48 A A A Frequencies -- 1226.6509 1241.1580 1250.4945 Red. masses -- 1.2006 1.6337 1.2288 Frc consts -- 1.0644 1.4828 1.1321 %ModelSys -- 0.2991 0.6448 99.1263 %RealSys -- 99.7009 99.3552 0.8737 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 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.01 3 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 -0.02 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.04 0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.06 0.02 7 1 0.03 0.02 0.01 0.00 0.00 0.00 -0.39 -0.28 -0.09 8 1 -0.01 -0.02 0.00 0.00 -0.05 0.01 0.02 0.47 -0.14 9 1 0.01 0.01 0.00 -0.02 -0.02 0.00 0.36 0.30 0.15 10 1 0.00 -0.02 0.01 0.00 0.03 -0.02 -0.04 -0.45 0.20 11 6 0.01 -0.01 0.00 0.03 -0.03 -0.02 0.01 0.00 0.00 12 1 0.13 -0.02 -0.13 0.00 -0.02 0.02 0.00 -0.02 -0.02 13 1 0.01 -0.01 0.00 0.08 -0.02 -0.05 -0.01 -0.02 0.02 14 6 -0.05 0.00 0.00 0.01 0.03 0.07 -0.01 0.00 0.00 15 1 -0.09 -0.06 0.00 -0.02 0.32 0.32 -0.02 0.01 0.02 16 1 -0.06 0.04 0.04 -0.04 -0.04 -0.08 -0.02 0.00 -0.01 17 6 -0.02 0.02 0.04 -0.04 0.02 -0.07 0.00 0.00 0.00 18 1 0.03 0.41 0.07 -0.04 -0.06 -0.11 0.00 0.02 0.01 19 1 -0.01 -0.37 -0.03 -0.09 0.02 -0.08 -0.01 0.00 -0.01 20 6 0.05 0.01 -0.01 0.03 0.01 0.11 0.00 0.00 0.00 21 1 0.03 0.36 0.04 0.21 0.17 0.17 0.01 -0.01 0.00 22 1 -0.02 -0.41 0.02 0.03 0.06 0.08 0.00 0.00 0.01 23 6 -0.06 0.01 0.01 -0.02 0.00 0.03 0.00 0.00 0.00 24 1 -0.03 0.02 0.02 -0.07 0.05 0.05 0.00 0.02 0.02 25 1 -0.13 0.09 0.16 0.05 -0.08 -0.10 0.01 0.02 -0.01 26 6 0.05 -0.04 -0.03 0.00 0.05 -0.07 0.00 0.00 0.00 27 1 -0.01 -0.07 0.14 -0.01 0.06 -0.13 -0.01 0.01 0.00 28 1 0.20 0.00 -0.32 0.05 0.13 -0.16 0.00 0.01 0.00 29 6 0.01 0.03 0.00 0.05 -0.04 0.05 0.00 0.00 0.00 30 1 0.09 0.09 -0.14 -0.14 -0.18 0.25 0.01 0.00 0.01 31 1 -0.02 -0.14 0.13 0.16 0.05 -0.09 0.01 0.00 0.00 32 6 0.00 -0.01 -0.01 -0.05 -0.03 -0.09 0.00 0.00 0.00 33 1 -0.10 -0.11 -0.04 -0.27 -0.38 -0.19 -0.01 -0.01 -0.01 34 1 0.03 0.01 -0.02 -0.22 -0.15 -0.02 -0.02 -0.01 0.00 49 50 51 A A A Frequencies -- 1263.0030 1270.7920 1281.3035 Red. masses -- 1.4274 1.4624 1.4035 Frc consts -- 1.3415 1.3914 1.3576 %ModelSys -- 1.7321 1.9276 0.5391 %RealSys -- 98.2679 98.0724 99.4609 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.03 0.01 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 8 1 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.03 -0.01 9 1 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 10 1 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 11 6 -0.02 0.04 0.02 0.03 -0.04 -0.02 0.02 -0.02 -0.01 12 1 0.01 0.01 -0.03 -0.05 -0.03 0.06 -0.02 -0.02 0.02 13 1 -0.09 0.03 0.06 0.02 -0.02 -0.01 0.00 -0.01 0.00 14 6 -0.02 -0.06 -0.07 0.03 0.05 0.06 0.00 0.01 0.03 15 1 0.03 -0.14 -0.19 -0.05 0.28 0.31 -0.03 0.16 0.16 16 1 0.06 -0.29 -0.33 -0.06 0.14 0.11 -0.03 -0.07 -0.13 17 6 0.05 0.10 0.00 -0.04 -0.04 -0.07 -0.04 0.05 -0.05 18 1 0.05 0.21 0.05 -0.04 -0.09 -0.12 -0.01 0.27 -0.10 19 1 -0.04 0.49 0.04 -0.07 0.05 -0.06 -0.10 0.22 -0.04 20 6 0.01 -0.04 0.06 -0.01 -0.05 -0.03 0.03 -0.07 0.04 21 1 0.03 -0.45 0.00 -0.11 -0.31 -0.09 0.11 -0.17 0.05 22 1 0.01 -0.03 0.07 0.02 0.16 0.05 -0.02 -0.39 0.05 23 6 -0.04 0.00 0.02 -0.01 0.00 0.00 0.03 0.00 -0.03 24 1 -0.05 0.03 0.04 -0.06 0.06 0.05 0.06 -0.05 -0.05 25 1 -0.04 -0.01 0.02 -0.09 0.11 0.14 -0.01 0.05 0.05 26 6 0.02 0.01 -0.05 0.02 -0.03 -0.01 0.00 -0.03 0.08 27 1 0.05 -0.02 0.04 0.03 -0.09 0.19 -0.06 -0.03 0.13 28 1 0.13 0.02 -0.25 0.09 -0.05 -0.13 -0.13 -0.11 0.31 29 6 0.04 -0.02 0.02 0.06 0.02 -0.04 -0.05 0.06 -0.05 30 1 0.16 0.06 -0.04 0.42 0.26 -0.27 -0.10 0.03 -0.11 31 1 0.02 -0.11 0.09 -0.02 -0.15 0.12 0.09 0.19 -0.21 32 6 -0.03 0.01 0.01 -0.06 0.05 0.06 0.02 0.00 -0.01 33 1 -0.11 -0.06 -0.01 -0.06 0.10 0.08 -0.17 -0.15 -0.06 34 1 -0.13 -0.07 0.08 -0.18 -0.03 0.15 0.40 0.23 0.03 52 53 54 A A A Frequencies -- 1291.3648 1317.7714 1324.8132 Red. masses -- 1.4196 1.4148 1.3730 Frc consts -- 1.3948 1.4476 1.4198 %ModelSys -- 1.7375 20.0831 18.7317 %RealSys -- 98.2625 79.9169 81.2683 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 -0.04 -0.05 0.01 -0.07 -0.07 0.00 2 6 0.00 -0.01 0.00 -0.01 -0.05 0.01 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.01 0.01 4 6 0.01 0.03 0.00 0.03 0.10 0.00 -0.01 -0.06 0.01 5 6 0.01 0.00 0.01 0.02 0.03 0.00 -0.01 0.02 -0.02 6 6 -0.01 0.00 -0.01 -0.03 -0.03 0.00 0.02 -0.01 0.02 7 1 -0.03 -0.03 0.00 0.07 0.00 0.03 0.15 0.11 0.04 8 1 0.00 -0.05 0.01 0.03 -0.11 0.05 0.03 0.13 -0.03 9 1 -0.01 -0.01 0.00 0.01 0.03 0.00 0.03 0.06 0.00 10 1 -0.01 -0.01 0.00 -0.03 -0.06 0.01 0.02 0.03 0.00 11 6 0.02 -0.02 -0.01 -0.03 0.03 0.03 -0.06 0.03 0.06 12 1 -0.01 -0.02 0.01 0.28 0.05 -0.20 0.43 0.06 -0.34 13 1 -0.02 -0.01 0.01 0.27 0.04 -0.18 0.45 0.05 -0.30 14 6 0.00 0.03 0.02 0.02 0.02 0.00 0.03 0.02 -0.01 15 1 -0.06 0.13 0.18 0.03 0.09 0.05 0.04 0.14 0.07 16 1 -0.05 0.07 0.03 0.05 0.00 0.01 0.10 -0.02 0.00 17 6 -0.04 -0.01 -0.04 -0.01 0.00 -0.01 -0.02 0.01 -0.01 18 1 0.00 0.21 -0.06 -0.02 -0.10 -0.06 -0.03 -0.11 -0.09 19 1 -0.05 0.10 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 20 6 0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 -0.04 -0.18 -0.07 -0.01 -0.04 -0.01 -0.02 -0.06 -0.02 22 1 -0.02 -0.23 -0.01 -0.01 -0.03 -0.01 -0.01 -0.04 0.00 23 6 -0.03 0.01 0.02 -0.07 0.03 0.06 0.04 -0.03 -0.05 24 1 0.01 -0.03 -0.03 0.19 -0.42 -0.31 -0.12 0.25 0.19 25 1 0.05 -0.11 -0.12 0.16 -0.41 -0.31 -0.10 0.22 0.19 26 6 -0.02 0.04 -0.06 0.01 -0.05 -0.01 -0.01 0.03 0.01 27 1 0.11 0.06 -0.24 0.08 -0.08 0.07 -0.05 0.04 -0.03 28 1 0.10 0.09 -0.27 -0.02 -0.08 0.05 0.03 0.04 -0.05 29 6 -0.04 -0.05 0.08 0.00 0.02 -0.02 0.00 -0.01 0.01 30 1 -0.20 -0.16 0.22 0.10 0.10 -0.15 -0.05 -0.05 0.08 31 1 -0.17 -0.11 0.21 0.02 -0.02 -0.01 -0.02 0.01 0.01 32 6 0.06 0.04 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 33 1 0.40 0.23 0.09 -0.05 0.00 0.00 0.06 0.04 0.02 34 1 0.30 0.18 0.07 -0.01 0.00 0.01 0.05 0.03 0.01 55 56 57 A A A Frequencies -- 1347.0549 1354.8837 1386.4929 Red. masses -- 1.3039 1.4106 1.7037 Frc consts -- 1.3940 1.5256 1.9297 %ModelSys -- 0.1196 0.6288 2.4823 %RealSys -- 99.8804 99.3712 97.5177 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 -0.03 -0.03 0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.02 0.01 0.00 -0.01 -0.01 0.00 0.03 0.03 0.01 8 1 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 0.04 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 0.00 10 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.06 -0.02 11 6 -0.01 0.01 0.03 0.00 0.00 -0.01 0.05 -0.03 -0.06 12 1 0.08 0.00 -0.07 -0.01 0.00 0.01 0.07 0.15 0.12 13 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.13 -0.11 14 6 0.01 -0.01 -0.08 0.00 0.00 0.01 -0.10 0.10 0.14 15 1 -0.10 0.04 0.09 0.02 -0.01 -0.02 0.31 -0.07 -0.43 16 1 0.01 0.19 0.21 0.01 -0.02 -0.01 0.33 -0.36 -0.13 17 6 -0.01 -0.11 0.01 0.00 0.01 0.00 0.02 -0.01 -0.04 18 1 0.06 0.42 0.10 0.00 -0.04 -0.01 0.03 0.11 0.12 19 1 0.07 0.50 0.16 -0.01 -0.04 -0.01 -0.06 -0.10 -0.07 20 6 -0.01 -0.07 -0.01 0.01 0.01 0.01 0.00 -0.09 -0.01 21 1 0.13 0.41 0.11 0.03 0.03 0.01 0.02 0.20 0.03 22 1 0.08 0.37 0.14 0.01 0.01 0.02 0.06 0.30 0.07 23 6 0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 0.00 0.01 24 1 0.01 -0.01 -0.01 0.05 -0.05 -0.08 0.01 0.01 0.02 25 1 0.00 -0.01 -0.01 -0.07 0.00 0.09 0.01 0.02 -0.01 26 6 0.00 -0.01 0.01 -0.06 0.01 0.14 0.02 -0.01 -0.02 27 1 -0.04 0.01 -0.03 0.29 0.07 -0.37 -0.11 0.01 0.01 28 1 -0.01 0.03 0.02 0.25 -0.10 -0.40 -0.03 0.09 0.05 29 6 0.00 0.00 0.00 -0.07 -0.05 0.04 0.01 0.01 0.00 30 1 0.06 0.03 -0.01 0.36 0.20 -0.09 0.06 0.04 0.03 31 1 0.05 -0.01 -0.02 0.38 0.11 -0.33 0.08 -0.07 0.01 32 6 -0.02 0.02 -0.02 -0.01 0.01 -0.03 -0.06 -0.01 -0.01 33 1 -0.02 -0.04 -0.04 0.15 -0.02 -0.04 0.12 0.09 0.02 34 1 0.05 0.06 0.08 0.00 0.02 -0.03 0.18 0.14 0.10 58 59 60 A A A Frequencies -- 1395.1303 1397.8777 1401.0940 Red. masses -- 1.2475 1.1606 1.1429 Frc consts -- 1.4306 1.3361 1.3219 %ModelSys -- 7.9744 6.5484 0.6227 %RealSys -- 92.0256 93.4516 99.3773 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.04 -0.03 0.01 0.01 0.00 0.00 2 6 0.01 0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.01 0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.02 -0.06 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 5 6 -0.02 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.01 0.03 -0.01 0.09 0.07 0.02 -0.03 -0.03 -0.01 8 1 -0.01 0.04 -0.02 0.01 0.10 -0.03 0.00 -0.03 0.01 9 1 0.07 0.04 0.03 0.03 0.04 0.00 -0.01 -0.01 0.00 10 1 0.02 0.02 0.00 0.01 0.05 -0.01 0.00 0.01 -0.01 11 6 -0.03 0.02 0.02 0.04 -0.05 -0.03 0.00 0.01 0.00 12 1 -0.09 -0.18 -0.15 0.23 0.42 0.35 -0.03 -0.05 -0.05 13 1 0.11 -0.21 0.07 -0.26 0.52 -0.18 0.03 -0.07 0.03 14 6 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.05 0.02 0.07 0.01 0.00 -0.01 16 1 0.00 -0.02 -0.03 -0.05 0.09 0.07 0.01 -0.01 0.00 17 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 18 1 0.00 -0.05 -0.03 -0.01 0.01 0.03 -0.02 -0.08 0.12 19 1 -0.01 -0.03 -0.01 0.04 0.03 0.03 0.10 -0.06 0.03 20 6 0.01 0.00 0.00 -0.02 0.04 -0.01 -0.05 0.04 -0.07 21 1 0.02 0.00 0.00 0.11 -0.10 0.01 0.59 -0.18 0.11 22 1 0.01 0.02 0.05 -0.03 -0.13 0.08 -0.01 -0.12 0.61 23 6 -0.07 0.02 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 24 1 0.57 0.11 0.13 0.25 0.06 0.06 -0.12 -0.03 -0.03 25 1 0.17 0.42 -0.40 0.07 0.18 -0.17 -0.04 -0.08 0.09 26 6 0.03 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 27 1 -0.11 0.03 -0.08 0.01 0.01 -0.04 -0.16 0.04 -0.05 28 1 -0.02 0.13 0.06 0.01 0.00 -0.01 -0.02 0.16 0.05 29 6 -0.03 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 30 1 0.14 0.09 -0.03 0.01 0.01 -0.03 0.06 0.03 0.03 31 1 0.15 -0.05 -0.05 -0.02 0.02 -0.01 0.04 -0.07 0.02 32 6 -0.03 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.00 0.02 33 1 0.11 0.04 0.01 -0.04 -0.05 -0.01 0.15 -0.05 -0.01 34 1 0.08 0.06 0.01 -0.10 -0.07 -0.06 0.01 0.01 -0.17 61 62 63 A A A Frequencies -- 1404.6268 1407.3554 1409.7181 Red. masses -- 1.3858 1.2088 1.1996 Frc consts -- 1.6109 1.4106 1.4047 %ModelSys -- 1.0645 0.2170 0.5819 %RealSys -- 98.9355 99.7830 99.4181 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.01 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 0.04 0.02 0.01 -0.02 -0.02 0.00 0.04 0.03 0.01 8 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 0.03 -0.01 9 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.06 0.12 0.12 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 13 1 -0.09 0.16 -0.05 -0.01 -0.01 0.01 0.09 -0.07 -0.02 14 6 0.05 -0.03 -0.03 -0.01 0.00 0.00 0.04 0.05 0.05 15 1 -0.26 -0.18 0.18 0.06 0.08 -0.02 -0.24 -0.33 0.03 16 1 -0.33 0.13 -0.16 0.08 -0.01 0.07 -0.29 0.01 -0.30 17 6 -0.01 0.07 0.01 0.00 -0.02 0.01 -0.03 0.02 -0.06 18 1 -0.03 -0.15 0.06 0.01 0.02 -0.08 -0.05 -0.07 0.39 19 1 0.12 -0.11 0.03 -0.08 0.01 -0.03 0.33 -0.05 0.11 20 6 0.05 -0.02 0.03 -0.01 0.03 0.00 -0.02 -0.05 -0.01 21 1 -0.14 0.05 -0.03 0.09 -0.02 0.02 0.14 0.08 0.05 22 1 0.04 0.12 -0.06 -0.03 -0.14 0.02 0.01 0.05 0.10 23 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 24 1 -0.17 -0.02 -0.02 -0.05 -0.02 -0.02 0.10 0.02 0.02 25 1 -0.04 -0.12 0.11 -0.02 -0.04 0.05 0.02 0.07 -0.06 26 6 0.04 -0.02 -0.03 0.02 -0.02 0.00 -0.03 0.01 0.02 27 1 -0.24 0.04 -0.02 -0.18 0.06 -0.11 0.17 -0.04 0.03 28 1 -0.06 0.23 0.11 -0.02 0.18 0.05 0.05 -0.15 -0.09 29 6 -0.01 0.02 0.01 -0.06 0.00 0.00 0.03 0.00 0.00 30 1 0.16 0.09 0.13 0.10 0.04 0.16 -0.13 -0.07 -0.11 31 1 0.27 -0.17 -0.03 0.15 -0.15 -0.01 -0.14 0.14 0.00 32 6 -0.11 -0.06 -0.03 0.08 -0.03 -0.07 0.03 0.01 -0.02 33 1 0.23 0.14 0.04 -0.38 0.47 0.14 -0.19 0.16 0.05 34 1 0.27 0.17 0.07 -0.13 -0.11 0.57 -0.07 -0.04 0.27 64 65 66 A A A Frequencies -- 1411.3979 1413.7790 1417.0048 Red. masses -- 1.3245 1.4146 1.3374 Frc consts -- 1.5546 1.6659 1.5822 %ModelSys -- 59.8985 17.8117 14.2197 %RealSys -- 40.1015 82.1883 85.7803 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.06 0.04 -0.02 0.04 -0.03 0.03 -0.04 2 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 3 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.08 -0.03 0.07 -0.04 0.00 -0.04 0.03 -0.01 0.03 5 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 6 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 0.21 0.14 0.05 -0.17 -0.10 -0.05 0.14 0.09 0.04 8 1 -0.02 0.36 -0.12 0.00 -0.14 0.04 -0.01 0.11 -0.03 9 1 -0.33 -0.26 -0.15 0.16 0.13 0.07 -0.12 -0.10 -0.05 10 1 -0.03 -0.30 0.14 0.02 0.22 -0.10 -0.02 -0.21 0.10 11 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.02 12 1 -0.11 -0.08 0.03 0.08 0.07 0.01 -0.07 -0.02 0.05 13 1 0.02 0.00 -0.01 -0.08 0.04 0.03 -0.04 0.05 0.00 14 6 0.00 0.00 0.00 -0.02 -0.05 -0.04 -0.01 -0.03 -0.03 15 1 0.01 0.00 -0.02 0.12 0.24 0.04 0.07 0.14 0.02 16 1 0.03 -0.02 0.01 0.13 0.01 0.18 0.09 -0.01 0.09 17 6 0.01 -0.01 0.01 -0.01 0.03 0.01 0.01 0.03 0.02 18 1 0.01 0.02 -0.07 -0.02 -0.04 0.05 0.00 -0.02 -0.09 19 1 -0.07 0.01 -0.02 0.07 -0.08 0.02 -0.07 -0.04 -0.03 20 6 0.00 0.02 -0.01 0.02 0.03 0.00 0.01 0.00 0.00 21 1 0.11 0.01 0.03 0.11 0.00 0.02 0.03 -0.03 0.00 22 1 0.00 -0.02 0.11 0.02 0.00 0.16 0.02 0.04 0.10 23 6 -0.02 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 24 1 0.03 0.08 0.06 -0.03 0.01 0.02 0.05 -0.02 -0.02 25 1 0.03 -0.10 -0.07 0.01 0.08 -0.01 0.00 -0.05 -0.01 26 6 -0.01 0.05 -0.03 -0.03 0.05 -0.04 -0.01 -0.04 0.05 27 1 0.25 -0.09 0.21 0.34 -0.12 0.28 -0.14 0.05 -0.15 28 1 -0.03 -0.37 0.04 -0.02 -0.43 0.00 0.10 0.28 -0.16 29 6 -0.02 0.01 -0.01 0.04 0.01 0.02 0.10 0.00 0.02 30 1 0.07 0.02 0.21 -0.08 -0.04 -0.03 -0.26 -0.10 -0.46 31 1 0.14 -0.15 0.00 0.05 0.09 -0.06 -0.26 0.40 -0.05 32 6 -0.02 -0.02 -0.01 -0.09 -0.08 -0.05 -0.07 -0.04 -0.02 33 1 0.03 0.07 0.02 0.12 0.28 0.08 0.05 0.19 0.06 34 1 0.05 0.02 0.04 0.16 0.09 0.21 0.05 0.04 0.17 67 68 69 A A A Frequencies -- 1421.0403 1427.2353 1432.6217 Red. masses -- 1.2649 1.5259 1.9648 Frc consts -- 1.5049 1.8314 2.3759 %ModelSys -- 8.3332 85.1139 2.0108 %RealSys -- 91.6668 14.8861 97.9892 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 0.07 -0.06 0.08 0.00 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 0.05 -0.02 0.00 0.01 -0.01 3 6 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 4 6 0.03 -0.01 0.03 0.07 -0.02 0.06 0.01 -0.02 0.01 5 6 0.01 0.02 0.00 0.02 0.07 -0.01 0.00 0.01 0.00 6 6 -0.01 -0.01 0.00 -0.05 -0.07 0.00 0.00 -0.01 0.00 7 1 -0.06 -0.03 -0.02 -0.40 -0.22 -0.10 -0.01 0.01 -0.01 8 1 -0.01 0.15 -0.05 -0.04 0.38 -0.13 -0.01 0.13 -0.04 9 1 -0.14 -0.11 -0.07 -0.30 -0.19 -0.16 -0.05 -0.03 -0.03 10 1 -0.01 0.02 -0.02 0.00 0.45 -0.25 0.00 0.04 -0.02 11 6 0.00 0.01 0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 12 1 -0.01 -0.02 -0.01 0.13 0.08 -0.07 0.00 -0.01 -0.03 13 1 -0.05 -0.01 0.04 0.00 -0.06 0.03 0.03 -0.03 0.00 14 6 -0.04 -0.06 -0.04 0.02 0.01 0.01 0.00 0.02 0.02 15 1 0.20 0.39 0.06 -0.06 -0.12 -0.02 0.00 -0.03 -0.03 16 1 0.23 -0.05 0.19 -0.10 0.05 -0.04 0.01 -0.01 -0.01 17 6 -0.04 0.07 -0.05 0.01 -0.02 0.02 -0.01 -0.05 -0.03 18 1 -0.08 -0.09 0.52 0.02 0.02 -0.16 -0.01 0.07 0.13 19 1 0.47 -0.11 0.16 -0.13 0.03 -0.04 0.10 0.06 0.05 20 6 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 0.04 0.02 21 1 -0.11 0.00 -0.03 0.00 0.00 0.00 -0.05 -0.04 -0.01 22 1 -0.01 -0.01 -0.13 0.00 0.01 0.01 -0.02 -0.10 -0.10 23 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.03 0.02 24 1 0.03 0.01 0.00 0.08 0.05 0.03 -0.22 0.03 0.02 25 1 0.00 -0.05 -0.02 0.01 -0.08 -0.06 -0.03 -0.13 0.10 26 6 0.01 -0.01 0.01 0.00 -0.01 0.02 0.08 0.03 -0.13 27 1 -0.07 0.03 -0.07 -0.04 0.02 -0.05 -0.12 -0.02 0.16 28 1 0.01 0.09 0.00 0.04 0.07 -0.07 -0.14 -0.03 0.27 29 6 -0.02 0.00 -0.01 0.02 0.01 -0.01 -0.10 -0.10 0.17 30 1 0.05 0.02 0.07 -0.05 -0.02 -0.03 0.13 0.16 -0.59 31 1 0.02 -0.08 0.03 -0.04 0.03 0.01 0.07 0.36 -0.25 32 6 0.03 0.03 0.02 -0.02 -0.01 0.00 0.05 0.02 -0.04 33 1 -0.05 -0.08 -0.02 0.00 0.03 0.01 0.14 0.01 -0.03 34 1 -0.01 0.00 -0.03 0.01 0.01 0.01 -0.08 -0.04 -0.01 70 71 72 A A A Frequencies -- 1440.7948 1474.1071 1480.5137 Red. masses -- 2.4378 2.7070 2.2255 Frc consts -- 2.9816 3.4658 2.8741 %ModelSys -- 0.5702 44.9283 51.1730 %RealSys -- 99.4298 55.0717 48.8270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.03 0.02 -0.01 -0.11 -0.09 0.05 2 6 -0.01 -0.01 0.00 0.00 0.07 -0.03 -0.09 -0.06 -0.02 3 6 0.01 0.01 0.00 -0.02 -0.12 0.03 0.05 0.01 0.03 4 6 0.00 0.01 0.00 -0.02 -0.17 -0.05 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.07 -0.07 -0.03 -0.02 0.04 -0.03 6 6 0.00 0.00 0.00 0.05 0.04 0.02 0.00 -0.08 0.04 7 1 0.06 0.03 0.01 0.07 0.13 -0.02 0.43 0.29 0.09 8 1 0.01 -0.02 0.01 -0.02 0.45 -0.15 0.06 0.27 -0.05 9 1 0.01 0.01 0.00 0.24 0.19 0.11 0.16 0.20 0.05 10 1 0.00 -0.02 0.01 0.07 0.14 -0.02 0.04 0.32 -0.14 11 6 0.01 0.01 -0.01 -0.05 -0.04 0.03 0.17 0.14 -0.09 12 1 -0.03 -0.06 -0.06 0.07 0.04 0.00 -0.33 -0.19 -0.03 13 1 0.08 -0.08 0.00 0.02 0.04 -0.07 -0.06 -0.19 0.25 14 6 0.00 0.06 0.04 0.01 0.01 0.00 -0.02 -0.04 -0.01 15 1 0.01 -0.08 -0.09 0.00 -0.03 -0.02 -0.01 0.09 0.08 16 1 0.05 -0.01 0.02 0.03 -0.05 -0.05 -0.12 0.18 0.17 17 6 -0.04 -0.18 -0.08 0.00 0.00 0.00 0.01 0.01 0.01 18 1 0.00 0.33 0.38 0.00 0.01 0.01 0.00 -0.02 -0.04 19 1 0.27 0.25 0.15 0.01 0.01 0.01 -0.04 -0.04 -0.02 20 6 0.06 0.22 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 -0.22 -0.40 -0.11 0.00 -0.02 0.00 0.01 0.01 0.00 22 1 -0.04 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 -0.01 -0.01 0.03 0.26 0.09 0.00 0.02 0.00 24 1 0.05 -0.01 0.00 -0.20 -0.20 -0.26 -0.03 -0.02 -0.02 25 1 0.00 0.04 -0.02 0.05 -0.42 0.09 0.00 -0.05 0.01 26 6 -0.01 -0.02 0.03 -0.02 -0.04 0.02 0.00 0.00 0.00 27 1 -0.04 0.02 -0.05 0.21 0.00 -0.21 0.01 0.00 -0.01 28 1 0.05 0.11 -0.09 0.03 0.03 -0.06 0.00 0.00 0.00 29 6 0.05 0.04 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 30 1 -0.07 -0.06 0.14 -0.01 -0.02 0.08 0.00 0.00 0.01 31 1 0.07 -0.07 0.01 -0.01 -0.07 0.04 0.00 -0.01 0.00 32 6 -0.09 -0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.10 0.08 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 34 1 0.06 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1611.6892 1620.5645 1719.3019 Red. masses -- 3.9585 2.9008 4.6916 Frc consts -- 6.0582 4.4885 8.1710 %ModelSys -- 97.8599 84.6138 94.0821 %RealSys -- 2.1401 15.3862 5.9179 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.12 0.16 0.16 0.14 -0.05 0.16 0.19 -0.08 2 6 -0.15 0.00 -0.08 -0.10 -0.04 -0.04 -0.15 -0.15 -0.01 3 6 0.09 -0.12 0.09 0.02 -0.12 0.05 0.04 0.20 -0.03 4 6 -0.18 0.04 -0.15 0.03 0.22 0.03 -0.07 -0.23 -0.05 5 6 0.18 0.04 0.12 -0.05 -0.05 -0.02 0.13 0.17 0.04 6 6 -0.07 0.14 -0.13 -0.01 -0.06 0.03 -0.07 -0.20 0.07 7 1 0.19 0.24 -0.01 0.40 0.30 0.06 0.37 0.18 0.08 8 1 0.11 0.29 -0.03 0.03 0.50 -0.12 0.06 -0.37 0.12 9 1 -0.31 -0.39 -0.09 0.28 0.24 0.14 -0.29 -0.20 -0.17 10 1 -0.15 -0.45 0.14 0.04 0.33 -0.16 0.00 0.35 -0.22 11 6 0.00 0.03 -0.03 -0.09 -0.08 0.05 -0.07 -0.07 0.04 12 1 0.11 0.07 -0.04 0.04 0.00 0.01 0.00 -0.02 0.02 13 1 -0.03 -0.05 0.05 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 1 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 16 1 -0.02 0.02 0.01 0.05 -0.07 -0.04 0.03 -0.05 -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 0.00 0.00 0.00 0.00 19 1 -0.01 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 0.01 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 0.02 0.01 0.02 -0.01 -0.12 -0.04 0.02 0.09 0.03 24 1 -0.03 -0.06 -0.05 0.00 -0.02 0.02 0.00 0.02 0.00 25 1 -0.01 0.13 0.03 -0.03 0.03 -0.01 0.01 0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 27 1 0.02 0.00 -0.01 -0.07 0.00 0.05 0.05 0.01 -0.03 28 1 -0.01 0.00 0.01 0.00 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.01 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 76 77 78 A A A Frequencies -- 1846.7431 2999.9139 3003.2576 Red. masses -- 11.0804 1.0860 1.0870 Frc consts -- 22.2649 5.7584 5.7764 %ModelSys -- 99.5767 0.0004 0.0017 %RealSys -- 0.4233 99.9996 99.9983 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.13 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.37 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.14 0.23 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.29 -0.24 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.36 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.06 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.10 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 12 1 0.12 0.05 -0.02 -0.04 0.06 -0.04 0.02 -0.04 0.03 13 1 -0.02 -0.04 0.05 -0.03 -0.04 -0.05 0.02 0.02 0.03 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.07 -0.04 0.05 -0.04 0.02 -0.03 16 1 -0.01 0.00 0.01 -0.08 -0.10 0.07 0.03 0.04 -0.03 17 6 0.00 0.00 0.00 -0.05 0.00 0.03 0.01 0.00 -0.01 18 1 0.00 0.00 -0.01 0.44 -0.06 0.05 -0.09 0.01 -0.01 19 1 0.00 0.00 0.00 0.16 0.08 -0.41 -0.03 -0.02 0.09 20 6 0.00 0.00 0.00 0.05 0.00 -0.04 -0.01 0.00 0.01 21 1 0.00 0.00 0.00 -0.12 -0.07 0.50 0.02 0.01 -0.07 22 1 0.00 0.00 0.00 -0.48 0.08 0.01 0.10 -0.02 0.00 23 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 24 1 0.02 0.05 0.05 0.00 0.01 -0.01 0.01 0.08 -0.09 25 1 0.03 -0.11 -0.02 -0.02 0.00 -0.01 -0.14 -0.01 -0.07 26 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 -0.02 27 1 -0.01 0.00 0.00 0.01 0.07 0.02 0.06 0.36 0.10 28 1 0.00 0.00 0.00 0.07 0.00 0.04 0.34 -0.01 0.19 29 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.04 30 1 0.00 0.00 -0.01 0.05 -0.09 -0.01 0.27 -0.45 -0.06 31 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.26 -0.24 -0.40 32 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 33 1 0.00 0.00 0.00 0.00 0.03 -0.09 0.00 0.03 -0.10 34 1 0.00 0.00 0.00 -0.01 0.03 0.00 -0.11 0.17 0.00 79 80 81 A A A Frequencies -- 3005.8828 3013.6869 3016.8669 Red. masses -- 1.0880 1.0891 1.0909 Frc consts -- 5.7922 5.8277 5.8498 %ModelSys -- 0.0092 0.0029 0.0065 %RealSys -- 99.9908 99.9971 99.9935 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 0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.26 0.39 -0.29 0.01 -0.01 0.01 0.01 -0.02 0.01 13 1 -0.23 -0.26 -0.36 0.01 0.01 0.01 0.01 0.02 0.02 14 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.33 -0.22 0.28 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.20 -0.26 0.18 0.00 -0.01 0.00 -0.01 -0.02 0.01 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.08 0.01 -0.01 0.04 -0.01 0.00 0.07 -0.01 0.01 19 1 0.00 0.00 0.01 0.01 0.00 -0.03 0.02 0.01 -0.05 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 0.02 -0.15 0.01 0.01 -0.04 0.02 0.01 -0.07 22 1 0.15 -0.02 0.00 -0.07 0.01 0.01 -0.02 0.00 0.00 23 6 0.00 0.00 0.00 0.02 -0.01 0.03 -0.03 0.02 -0.04 24 1 0.00 0.01 -0.01 0.02 0.19 -0.22 -0.03 -0.30 0.35 25 1 -0.01 0.00 -0.01 -0.28 -0.03 -0.14 0.40 0.04 0.19 26 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.01 0.01 0.01 27 1 0.00 0.03 0.01 0.03 0.21 0.05 -0.01 -0.06 -0.01 28 1 0.02 0.00 0.01 0.29 -0.01 0.16 -0.18 0.00 -0.10 29 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 0.02 30 1 0.02 -0.03 0.00 -0.09 0.17 0.02 0.16 -0.26 -0.03 31 1 -0.02 -0.02 -0.03 0.02 0.01 0.02 -0.16 -0.15 -0.26 32 6 0.00 0.00 0.00 -0.02 0.05 -0.04 -0.01 0.03 -0.03 33 1 0.00 -0.01 0.02 -0.01 -0.16 0.51 0.00 -0.13 0.40 34 1 -0.01 0.01 0.00 0.30 -0.48 -0.01 0.19 -0.29 -0.01 82 83 84 A A A Frequencies -- 3020.2395 3024.0213 3025.1971 Red. masses -- 1.0940 1.0938 1.0942 Frc consts -- 5.8794 5.8932 5.9001 %ModelSys -- 0.0056 0.0037 0.0073 %RealSys -- 99.9944 99.9963 99.9927 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 0.00 0.04 0.02 0.00 0.02 0.00 0.00 0.01 12 1 -0.17 0.25 -0.18 -0.09 0.14 -0.10 -0.02 0.03 -0.02 13 1 -0.20 -0.22 -0.30 -0.13 -0.14 -0.20 -0.03 -0.03 -0.04 14 6 0.00 -0.04 0.03 0.01 -0.03 0.03 0.00 -0.01 0.01 15 1 -0.24 0.15 -0.20 -0.27 0.18 -0.22 -0.07 0.04 -0.06 16 1 0.23 0.31 -0.21 0.16 0.21 -0.14 0.04 0.05 -0.03 17 6 0.03 0.00 -0.02 -0.05 0.00 0.02 -0.02 0.00 0.01 18 1 -0.27 0.04 -0.03 0.47 -0.07 0.05 0.15 -0.02 0.02 19 1 -0.11 -0.06 0.29 0.11 0.06 -0.31 0.04 0.02 -0.11 20 6 0.03 0.00 -0.03 -0.03 0.00 0.03 -0.01 0.00 0.01 21 1 -0.08 -0.05 0.31 0.08 0.05 -0.34 0.03 0.02 -0.11 22 1 -0.29 0.05 0.00 0.28 -0.05 0.00 0.13 -0.02 0.00 23 6 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.02 -0.04 24 1 0.00 -0.04 0.05 0.01 0.10 -0.12 -0.03 -0.29 0.35 25 1 0.05 0.00 0.02 -0.11 -0.01 -0.05 0.29 0.03 0.13 26 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 -0.03 -0.03 27 1 0.00 0.02 0.00 -0.02 -0.12 -0.03 0.06 0.43 0.10 28 1 0.01 0.00 0.01 -0.12 0.00 -0.07 0.43 -0.01 0.24 29 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 30 1 0.00 0.00 0.00 0.04 -0.07 -0.01 -0.15 0.26 0.04 31 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.11 0.09 0.17 32 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 33 1 0.00 0.00 0.02 0.00 -0.02 0.04 0.00 0.03 -0.10 34 1 0.04 -0.07 0.00 -0.03 0.04 0.00 -0.04 0.05 0.00 85 86 87 A A A Frequencies -- 3073.6008 3079.0972 3083.0066 Red. masses -- 1.0437 1.0457 1.0475 Frc consts -- 5.8091 5.8412 5.8661 %ModelSys -- 0.0003 0.0010 0.0162 %RealSys -- 99.9997 99.9990 99.9838 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 -0.05 -0.01 12 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.28 0.38 -0.32 13 1 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.29 0.27 0.43 14 6 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 15 1 0.06 -0.05 0.06 -0.06 0.05 -0.06 0.16 -0.13 0.16 16 1 0.10 0.14 -0.10 -0.07 -0.10 0.07 0.18 0.27 -0.19 17 6 0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 -0.34 0.04 -0.01 0.14 -0.02 0.00 -0.02 0.00 0.00 19 1 0.19 0.08 -0.40 -0.07 -0.03 0.16 0.04 0.02 -0.08 20 6 -0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 0.01 21 1 -0.14 -0.06 0.42 0.03 0.01 -0.09 0.04 0.02 -0.12 22 1 0.55 -0.08 -0.04 -0.07 0.01 0.01 -0.15 0.02 0.01 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.06 0.08 0.00 -0.03 0.03 25 1 0.00 0.00 0.00 -0.04 0.00 -0.03 -0.03 0.00 -0.02 26 6 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 27 1 -0.02 -0.09 -0.02 -0.09 -0.45 -0.13 -0.02 -0.10 -0.03 28 1 0.03 0.00 0.02 0.27 0.02 0.15 0.08 0.00 0.04 29 6 0.01 0.00 0.01 0.03 -0.01 0.03 0.00 0.00 0.00 30 1 -0.04 0.09 0.02 -0.21 0.39 0.08 -0.03 0.05 0.01 31 1 -0.07 -0.08 -0.12 -0.25 -0.28 -0.42 -0.02 -0.03 -0.04 32 6 -0.01 0.01 0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 33 1 0.00 0.05 -0.13 0.00 0.07 -0.20 0.00 -0.04 0.10 34 1 0.12 -0.19 0.01 0.05 -0.09 0.01 -0.08 0.13 0.00 88 89 90 A A A Frequencies -- 3085.0224 3087.6376 3089.2154 Red. masses -- 1.0485 1.0498 1.0504 Frc consts -- 5.8792 5.8968 5.9060 %ModelSys -- 0.0098 0.0085 0.0161 %RealSys -- 99.9902 99.9915 99.9839 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 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.19 -0.25 0.21 -0.09 0.13 -0.10 -0.03 0.05 -0.04 13 1 -0.17 -0.15 -0.25 0.07 0.06 0.10 0.02 0.02 0.03 14 6 -0.02 0.00 0.00 0.03 0.01 0.00 0.02 0.00 0.00 15 1 0.18 -0.14 0.17 -0.24 0.18 -0.23 -0.12 0.09 -0.11 16 1 0.14 0.21 -0.15 -0.18 -0.28 0.20 -0.08 -0.13 0.09 17 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.19 0.03 -0.01 -0.03 0.00 -0.01 -0.07 0.01 -0.01 19 1 0.10 0.04 -0.21 -0.01 -0.01 0.03 0.02 0.01 -0.04 20 6 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 21 1 0.04 0.02 -0.10 -0.08 -0.03 0.25 -0.03 -0.01 0.12 22 1 -0.17 0.03 0.01 0.21 -0.03 -0.02 0.07 -0.01 -0.01 23 6 0.01 0.01 0.00 0.02 0.02 -0.01 -0.04 -0.03 0.01 24 1 0.00 -0.09 0.11 0.00 -0.22 0.27 0.00 0.33 -0.40 25 1 -0.11 0.00 -0.06 -0.31 -0.01 -0.17 0.50 0.02 0.27 26 6 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 27 1 -0.05 -0.21 -0.06 -0.04 -0.19 -0.06 0.00 0.01 0.00 28 1 0.16 0.01 0.09 0.13 0.01 0.07 0.05 0.00 0.03 29 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 30 1 -0.03 0.04 0.01 0.05 -0.11 -0.02 -0.10 0.18 0.03 31 1 0.00 -0.01 -0.01 0.07 0.07 0.11 -0.06 -0.07 -0.11 32 6 0.02 -0.02 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.02 33 1 0.01 -0.14 0.36 0.01 -0.12 0.32 0.01 -0.12 0.31 34 1 -0.22 0.35 -0.02 -0.14 0.23 -0.02 -0.18 0.30 -0.01 91 92 93 A A A Frequencies -- 3094.9717 3095.9235 3368.5553 Red. masses -- 1.0545 1.0553 1.0868 Frc consts -- 5.9513 5.9597 7.2656 %ModelSys -- 0.0050 0.0015 99.9986 %RealSys -- 99.9950 99.9985 0.0014 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 -0.27 0.52 -0.40 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.09 0.35 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 0.03 -0.02 0.03 -0.04 0.03 0.00 0.00 0.00 13 1 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 15 1 -0.11 0.08 -0.10 0.19 -0.14 0.18 0.00 0.00 0.00 16 1 -0.06 -0.10 0.07 0.10 0.16 -0.12 0.00 0.00 0.00 17 6 0.01 -0.01 0.02 -0.02 0.01 -0.03 0.00 0.00 0.00 18 1 -0.24 0.03 -0.01 0.45 -0.06 0.02 0.00 0.00 0.00 19 1 0.10 0.04 -0.21 -0.19 -0.08 0.39 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 21 1 0.04 0.02 -0.12 -0.10 -0.05 0.32 0.00 0.00 0.00 22 1 -0.15 0.02 0.01 0.31 -0.05 -0.03 0.00 0.00 0.00 23 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.10 0.13 0.00 -0.04 0.05 0.00 0.00 0.00 25 1 -0.23 -0.01 -0.12 -0.09 0.00 -0.05 0.00 0.00 0.00 26 6 0.02 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 27 1 0.09 0.41 0.12 0.04 0.19 0.06 0.00 0.00 0.00 28 1 -0.40 -0.02 -0.23 -0.19 -0.01 -0.11 0.00 0.00 0.00 29 6 0.03 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 30 1 -0.18 0.34 0.06 -0.10 0.18 0.03 0.00 0.00 0.00 31 1 -0.15 -0.17 -0.26 -0.07 -0.08 -0.12 0.00 0.00 0.00 32 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 33 1 0.00 -0.02 0.04 0.01 -0.07 0.19 0.00 0.00 0.00 34 1 -0.07 0.11 0.00 -0.09 0.15 -0.01 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3370.9404 3384.5328 3389.8430 Red. masses -- 1.0867 1.0897 1.0932 Frc consts -- 7.2756 7.3546 7.4011 %ModelSys -- 99.9996 99.9991 99.9990 %RealSys -- 0.0004 0.0009 0.0010 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 0.04 -0.03 0.01 -0.02 0.02 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.03 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.04 0.03 -0.01 0.02 -0.02 -0.02 0.04 -0.03 6 6 -0.05 -0.01 -0.03 -0.03 0.00 -0.02 -0.05 -0.01 -0.03 7 1 0.00 0.00 0.00 0.22 -0.44 0.34 -0.14 0.27 -0.21 8 1 -0.01 0.00 0.00 0.51 0.09 0.30 -0.32 -0.05 -0.19 9 1 -0.29 0.53 -0.38 0.15 -0.28 0.19 0.24 -0.45 0.31 10 1 0.61 0.09 0.34 0.33 0.05 0.18 0.53 0.08 0.29 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 -- 1916.114452593.186913618.03823 X 0.44542 -0.58512 0.67767 Y 0.89416 0.25214 -0.37001 Z 0.04563 0.77075 0.63550 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04520 0.03340 0.02394 Rotational constants (GHZ): 0.94188 0.69595 0.49882 Zero-point vibrational energy 817456.8 (Joules/Mol) 195.37686 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.46 142.56 157.62 199.83 253.81 (Kelvin) 313.90 384.46 394.45 443.22 468.09 477.23 531.06 585.70 603.80 639.08 659.89 727.68 766.56 874.19 880.35 888.69 922.71 965.81 974.65 1107.33 1134.16 1163.95 1229.31 1282.58 1309.14 1323.76 1415.87 1445.56 1459.82 1472.86 1502.81 1572.73 1596.29 1603.40 1636.82 1660.65 1664.86 1687.89 1722.06 1749.17 1764.87 1785.75 1799.18 1817.18 1828.38 1843.51 1857.98 1895.98 1906.11 1938.11 1949.37 1994.85 2007.28 2011.23 2015.86 2020.94 2024.87 2028.27 2030.68 2034.11 2038.75 2044.56 2053.47 2061.22 2072.98 2120.91 2130.13 2318.86 2331.63 2473.69 2657.05 4316.20 4321.01 4324.79 4336.02 4340.59 4345.45 4350.89 4352.58 4422.22 4430.13 4435.75 4438.65 4442.42 4444.69 4452.97 4454.34 4846.59 4850.03 4869.58 4877.22 Zero-point correction= 0.311353 (Hartree/Particle) Thermal correction to Energy= 0.324089 Thermal correction to Enthalpy= 0.325034 Thermal correction to Gibbs Free Energy= 0.273553 Sum of electronic and zero-point Energies= -230.345823 Sum of electronic and thermal Energies= -230.333086 Sum of electronic and thermal Enthalpies= -230.332142 Sum of electronic and thermal Free Energies= -230.383622 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 203.369 52.507 108.349 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.602 Rotational 0.889 2.981 31.264 Vibrational 201.592 46.546 35.483 Vibration 1 0.602 1.957 3.676 Vibration 2 0.604 1.950 3.472 Vibration 3 0.606 1.942 3.277 Vibration 4 0.615 1.914 2.819 Vibration 5 0.628 1.871 2.366 Vibration 6 0.646 1.813 1.974 Vibration 7 0.672 1.733 1.614 Vibration 8 0.676 1.721 1.570 Vibration 9 0.698 1.658 1.373 Vibration 10 0.709 1.625 1.283 Vibration 11 0.714 1.612 1.252 Vibration 12 0.741 1.536 1.084 Vibration 13 0.772 1.455 0.937 Vibration 14 0.782 1.428 0.893 Vibration 15 0.804 1.374 0.814 Vibration 16 0.817 1.342 0.770 Vibration 17 0.861 1.237 0.644 Vibration 18 0.888 1.177 0.581 Vibration 19 0.966 1.016 0.437 Vibration 20 0.971 1.007 0.430 Vibration 21 0.977 0.995 0.420 Q Log10(Q) Ln(Q) Total Bot 0.149440-125 -125.825533 -289.723997 Total V=0 0.243516D+18 17.386527 40.033957 Vib (Bot) 0.970560-140 -140.012978 -322.391795 Vib (Bot) 1 0.230302D+01 0.362298 0.834223 Vib (Bot) 2 0.207155D+01 0.316295 0.728297 Vib (Bot) 3 0.186971D+01 0.271775 0.625786 Vib (Bot) 4 0.146444D+01 0.165673 0.381475 Vib (Bot) 5 0.113996D+01 0.056890 0.130993 Vib (Bot) 6 0.907327D+00 -0.042236 -0.097252 Vib (Bot) 7 0.724273D+00 -0.140098 -0.322587 Vib (Bot) 8 0.703418D+00 -0.152787 -0.351804 Vib (Bot) 9 0.614521D+00 -0.211463 -0.486912 Vib (Bot) 10 0.575948D+00 -0.239617 -0.551738 Vib (Bot) 11 0.562727D+00 -0.249702 -0.574960 Vib (Bot) 12 0.493547D+00 -0.306672 -0.706137 Vib (Bot) 13 0.435561D+00 -0.360951 -0.831121 Vib (Bot) 14 0.418514D+00 -0.378289 -0.871044 Vib (Bot) 15 0.387893D+00 -0.411288 -0.947025 Vib (Bot) 16 0.371264D+00 -0.430317 -0.990841 Vib (Bot) 17 0.323294D+00 -0.490403 -1.129194 Vib (Bot) 18 0.299398D+00 -0.523751 -1.205982 Vib (Bot) 19 0.243835D+00 -0.612904 -1.411264 Vib (Bot) 20 0.241052D+00 -0.617889 -1.422741 Vib (Bot) 21 0.237343D+00 -0.624624 -1.438251 Vib (V=0) 0.158155D+04 3.199082 7.366158 Vib (V=0) 1 0.285668D+01 0.455861 1.049658 Vib (V=0) 2 0.263104D+01 0.420127 0.967378 Vib (V=0) 3 0.243542D+01 0.386573 0.890117 Vib (V=0) 4 0.204745D+01 0.311213 0.716594 Vib (V=0) 5 0.174479D+01 0.241744 0.556636 Vib (V=0) 6 0.153597D+01 0.186384 0.429165 Vib (V=0) 7 0.138010D+01 0.139910 0.322154 Vib (V=0) 8 0.136302D+01 0.134501 0.309700 Vib (V=0) 9 0.129224D+01 0.111342 0.256373 Vib (V=0) 10 0.126270D+01 0.101301 0.233255 Vib (V=0) 11 0.125277D+01 0.097871 0.225357 Vib (V=0) 12 0.120256D+01 0.080106 0.184451 Vib (V=0) 13 0.116311D+01 0.065620 0.151096 Vib (V=0) 14 0.115204D+01 0.061467 0.141533 Vib (V=0) 15 0.113282D+01 0.054161 0.124710 Vib (V=0) 16 0.112277D+01 0.050289 0.115795 Vib (V=0) 17 0.109541D+01 0.039579 0.091133 Vib (V=0) 18 0.108279D+01 0.034542 0.079537 Vib (V=0) 19 0.105629D+01 0.023782 0.054760 Vib (V=0) 20 0.105507D+01 0.023283 0.053610 Vib (V=0) 21 0.105347D+01 0.022623 0.052092 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.101446D+09 8.006234 18.435035 Rotational 0.151779D+07 6.181211 14.232763 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003348 0.000026971 -0.000002988 2 6 -0.000006179 0.000016323 0.000005087 3 6 -0.000002513 0.000002393 -0.000001385 4 6 -0.000038014 0.000000224 0.000021499 5 6 0.000009135 0.000014889 0.000004615 6 6 0.000005114 -0.000027471 -0.000023772 7 1 0.000004971 -0.000002563 -0.000000198 8 1 0.000002654 0.000000427 0.000005320 9 1 -0.000004506 0.000001968 -0.000001430 10 1 0.000000346 -0.000001953 -0.000008823 11 6 -0.000006481 -0.000060846 -0.000016353 12 1 -0.000002845 0.000001171 -0.000002526 13 1 -0.000000360 0.000006300 0.000006588 14 6 -0.000009268 -0.000006701 -0.000001847 15 1 -0.000000955 -0.000001790 -0.000006842 16 1 -0.000001838 -0.000001199 -0.000000568 17 6 0.000001682 0.000013353 0.000010983 18 1 -0.000000815 0.000003998 0.000005652 19 1 0.000002799 0.000000243 0.000002442 20 6 -0.000006754 -0.000009382 -0.000001960 21 1 0.000019973 0.000005240 0.000004538 22 1 0.000000848 -0.000001833 0.000005960 23 6 0.000030889 0.000022800 -0.000019223 24 1 -0.000002895 -0.000009720 0.000011908 25 1 -0.000006826 -0.000001361 -0.000003102 26 6 0.000000306 0.000003727 0.000006008 27 1 -0.000005758 -0.000010145 -0.000000947 28 1 0.000000852 -0.000000271 -0.000005159 29 6 0.000008213 0.000005992 0.000001781 30 1 -0.000006559 -0.000002009 0.000007637 31 1 0.000000580 -0.000004678 -0.000008060 32 6 0.000001793 0.000015217 0.000027048 33 1 0.000004647 0.000002365 -0.000007468 34 1 0.000011111 -0.000001680 -0.000014414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060846 RMS 0.000011790 Leave Link 716 at Wed May 5 10:28:57 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035182 RMS 0.000005986 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 --- 0.00085 0.00145 0.00240 0.00292 0.00374 Eigenvalues --- 0.00551 0.00623 0.00703 0.00718 0.00794 Eigenvalues --- 0.00997 0.01023 0.01132 0.01201 0.01344 Eigenvalues --- 0.01621 0.02234 0.02370 0.02709 0.03011 Eigenvalues --- 0.03354 0.03413 0.03694 0.03724 0.03751 Eigenvalues --- 0.03765 0.03818 0.03866 0.04083 0.04324 Eigenvalues --- 0.04627 0.04857 0.05433 0.05648 0.05680 Eigenvalues --- 0.06643 0.06989 0.07404 0.07674 0.07813 Eigenvalues --- 0.07881 0.08125 0.08186 0.08284 0.08404 Eigenvalues --- 0.08755 0.09388 0.10502 0.10906 0.11354 Eigenvalues --- 0.11543 0.11967 0.12512 0.13158 0.13457 Eigenvalues --- 0.13685 0.14797 0.16072 0.17186 0.18668 Eigenvalues --- 0.20054 0.23637 0.27088 0.28493 0.28926 Eigenvalues --- 0.30727 0.31550 0.31953 0.31970 0.32002 Eigenvalues --- 0.32027 0.32050 0.32152 0.32439 0.32992 Eigenvalues --- 0.33224 0.33651 0.34105 0.34604 0.35811 Eigenvalues --- 0.36713 0.38682 0.39531 0.40198 0.40336 Eigenvalues --- 0.40405 0.40478 0.40960 0.41832 0.42320 Eigenvalues --- 0.43870 0.44079 0.46875 0.51272 0.52427 Eigenvalues --- 0.53207 Angle between quadratic step and forces= 73.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085249 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72270 0.00000 0.00000 0.00005 0.00005 2.72276 R2 2.72484 0.00000 0.00000 0.00007 0.00007 2.72492 R3 2.77505 0.00003 0.00000 0.00004 0.00004 2.77509 R4 5.40804 0.00000 0.00000 -0.00209 -0.00209 5.40595 R5 2.70736 0.00000 0.00000 -0.00005 -0.00005 2.70731 R6 2.02967 0.00000 0.00000 0.00001 0.00001 2.02968 R7 2.72819 0.00000 0.00000 -0.00007 -0.00007 2.72811 R8 2.02969 0.00001 0.00000 0.00002 0.00002 2.02971 R9 2.72946 0.00000 0.00000 -0.00007 -0.00007 2.72939 R10 2.77734 0.00000 0.00000 0.00000 0.00000 2.77734 R11 2.70737 0.00002 0.00000 0.00009 0.00009 2.70746 R12 2.02932 0.00000 0.00000 0.00001 0.00001 2.02933 R13 8.88033 -0.00001 0.00000 0.00115 0.00115 8.88148 R14 2.02930 0.00000 0.00000 0.00000 0.00000 2.02930 R15 4.71036 0.00001 0.00000 0.00111 0.00111 4.71147 R16 2.12309 0.00000 0.00000 -0.00003 -0.00003 2.12307 R17 2.12348 -0.00001 0.00000 -0.00004 -0.00004 2.12344 R18 2.88775 0.00002 0.00000 0.00008 0.00008 2.88783 R19 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R20 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 R21 2.87415 0.00004 0.00000 0.00008 0.00008 2.87423 R22 2.12124 0.00000 0.00000 -0.00002 -0.00002 2.12123 R23 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 R24 2.86890 0.00000 0.00000 -0.00001 -0.00001 2.86889 R25 2.12400 0.00001 0.00000 0.00002 0.00002 2.12402 R26 2.12185 0.00000 0.00000 -0.00001 -0.00001 2.12185 R27 2.86570 0.00002 0.00000 0.00006 0.00006 2.86576 R28 2.12261 -0.00002 0.00000 -0.00005 -0.00005 2.12255 R29 2.12103 -0.00001 0.00000 -0.00003 -0.00003 2.12100 R30 2.89015 -0.00001 0.00000 0.00000 0.00000 2.89015 R31 2.11922 -0.00001 0.00000 -0.00003 -0.00003 2.11918 R32 2.12145 0.00000 0.00000 0.00001 0.00001 2.12146 R33 2.87011 0.00000 0.00000 0.00001 0.00001 2.87013 R34 2.12211 0.00000 0.00000 -0.00002 -0.00002 2.12208 R35 2.12183 -0.00001 0.00000 -0.00003 -0.00003 2.12181 R36 2.86748 -0.00001 0.00000 0.00001 0.00001 2.86750 R37 2.12159 -0.00001 0.00000 -0.00006 -0.00006 2.12153 R38 2.12170 0.00000 0.00000 -0.00001 -0.00001 2.12169 A1 2.08051 -0.00001 0.00000 -0.00006 -0.00006 2.08045 A2 2.08845 0.00000 0.00000 -0.00010 -0.00010 2.08835 A3 1.79731 -0.00002 0.00000 -0.00156 -0.00156 1.79575 A4 2.09226 0.00001 0.00000 0.00016 0.00016 2.09242 A5 1.66253 0.00001 0.00000 0.00048 0.00048 1.66301 A6 2.08838 0.00001 0.00000 0.00002 0.00002 2.08841 A7 2.09340 0.00000 0.00000 0.00000 0.00000 2.09341 A8 2.09226 -0.00001 0.00000 0.00001 0.00001 2.09227 A9 2.08422 0.00000 0.00000 -0.00003 -0.00003 2.08419 A10 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A11 2.09328 0.00000 0.00000 0.00002 0.00002 2.09331 A12 2.07689 0.00000 0.00000 0.00005 0.00005 2.07694 A13 2.08846 0.00000 0.00000 -0.00007 -0.00007 2.08839 A14 2.08485 0.00001 0.00000 0.00024 0.00024 2.08509 A15 2.08685 0.00000 0.00000 0.00004 0.00004 2.08688 A16 2.09031 0.00000 0.00000 0.00005 0.00005 2.09036 A17 1.31394 -0.00001 0.00000 -0.00092 -0.00092 1.31302 A18 2.09416 0.00000 0.00000 -0.00001 -0.00001 2.09415 A19 1.69365 0.00001 0.00000 0.00070 0.00070 1.69435 A20 1.56185 0.00000 0.00000 0.00067 0.00067 1.56252 A21 2.08516 0.00000 0.00000 -0.00011 -0.00011 2.08505 A22 2.09091 0.00000 0.00000 0.00006 0.00006 2.09098 A23 2.09431 0.00000 0.00000 0.00000 0.00000 2.09432 A24 1.32427 -0.00001 0.00000 -0.00115 -0.00115 1.32312 A25 1.68311 0.00001 0.00000 0.00224 0.00224 1.68535 A26 1.92496 0.00001 0.00000 0.00004 0.00004 1.92499 A27 1.93437 0.00001 0.00000 0.00005 0.00005 1.93443 A28 1.93668 -0.00002 0.00000 -0.00012 -0.00012 1.93655 A29 1.86935 0.00000 0.00000 0.00006 0.00006 1.86941 A30 1.90395 0.00000 0.00000 0.00004 0.00004 1.90399 A31 1.89286 0.00000 0.00000 -0.00006 -0.00006 1.89280 A32 1.89311 -0.00001 0.00000 -0.00012 -0.00012 1.89299 A33 1.87856 0.00000 0.00000 -0.00004 -0.00004 1.87852 A34 2.00046 0.00000 0.00000 0.00023 0.00022 2.00068 A35 1.86916 0.00000 0.00000 0.00001 0.00001 1.86917 A36 1.91155 0.00000 0.00000 -0.00004 -0.00004 1.91151 A37 1.90643 0.00000 0.00000 -0.00005 -0.00005 1.90638 A38 1.91944 0.00000 0.00000 0.00008 0.00008 1.91952 A39 1.90735 0.00000 0.00000 -0.00003 -0.00003 1.90732 A40 1.95722 0.00001 0.00000 -0.00004 -0.00004 1.95718 A41 1.86739 0.00000 0.00000 -0.00002 -0.00002 1.86737 A42 1.90970 0.00000 0.00000 -0.00001 -0.00001 1.90970 A43 1.90045 0.00000 0.00000 0.00002 0.00002 1.90047 A44 1.90414 0.00000 0.00000 -0.00011 -0.00011 1.90403 A45 1.89484 0.00000 0.00000 -0.00005 -0.00004 1.89479 A46 1.98380 0.00001 0.00000 0.00021 0.00021 1.98401 A47 1.87124 0.00000 0.00000 0.00014 0.00014 1.87138 A48 1.90836 0.00000 0.00000 -0.00016 -0.00016 1.90819 A49 1.89816 0.00000 0.00000 -0.00003 -0.00003 1.89813 A50 1.92238 0.00000 0.00000 0.00060 0.00060 1.92298 A51 2.43012 0.00001 0.00000 0.00055 0.00055 2.43068 A52 1.93610 0.00000 0.00000 0.00000 0.00000 1.93610 A53 1.93428 0.00000 0.00000 0.00001 0.00001 1.93429 A54 1.91399 -0.00001 0.00000 -0.00007 -0.00007 1.91391 A55 1.87405 0.00000 0.00000 0.00004 0.00004 1.87409 A56 1.89468 0.00000 0.00000 0.00001 0.00001 1.89469 A57 1.90987 0.00000 0.00000 0.00001 0.00001 1.90988 A58 1.88879 0.00000 0.00000 0.00004 0.00004 1.88883 A59 1.89052 0.00000 0.00000 -0.00009 -0.00009 1.89043 A60 1.98311 0.00000 0.00000 0.00007 0.00007 1.98318 A61 1.87069 0.00000 0.00000 -0.00003 -0.00003 1.87065 A62 1.91001 0.00000 0.00000 -0.00003 -0.00003 1.90998 A63 1.91720 0.00001 0.00000 0.00004 0.00004 1.91725 A64 1.92431 0.00001 0.00000 0.00015 0.00015 1.92446 A65 1.89911 0.00000 0.00000 0.00000 0.00000 1.89912 A66 1.98432 0.00000 0.00000 -0.00007 -0.00007 1.98424 A67 1.86365 0.00000 0.00000 -0.00003 -0.00003 1.86362 A68 1.89549 -0.00001 0.00000 -0.00010 -0.00010 1.89538 A69 1.89293 0.00000 0.00000 0.00005 0.00005 1.89298 A70 1.99461 0.00000 0.00000 -0.00009 -0.00009 1.99451 A71 1.90443 0.00000 0.00000 0.00013 0.00013 1.90456 A72 1.89710 0.00000 0.00000 -0.00006 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WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 4 minutes 39.7 seconds. File lengths (MBytes): RWF= 345 Int= 0 D2E= 0 Chk= 242 Scr= 1 Normal termination of Gaussian DV at Wed May 5 10:29:01 2010.