Entering Link 1 = C:\G09W\l1.exe PID= 2692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, 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, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Nov-2012 ****************************************** %nosave %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Repeats\MS_CHAIR_TS_DFT_OPT_FREQ.chk ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ MS_chair_ts_DFT_OPT_FREQ ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97753 -1.20587 0.25669 C -1.41244 0.00044 -0.27775 C -0.97658 1.20645 0.25688 H -1.30141 -2.12532 -0.1988 H -1.804 0.0007 -1.27982 H -1.3003 2.12616 -0.19819 H -0.82265 1.27794 1.31761 H -0.82337 -1.27788 1.31741 C 0.97736 1.20593 -0.25684 C 1.41248 -0.00037 0.27759 C 0.97679 -1.20653 -0.25664 H 1.30142 2.12542 0.19842 H 1.80437 -0.00034 1.27958 H 1.29997 -2.12615 0.199 H 0.82227 -1.27874 -1.3173 H 0.8232 1.27787 -1.31753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.4571 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.0203 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4571 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3923 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4572 calculate D2E/DX2 analytically ! ! R15 R(6,9) 2.4572 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.3925 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.3923 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,16) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R24 R(11,15) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0067 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.8797 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 101.8496 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 127.3278 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 90.508 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 113.8218 calculate D2E/DX2 analytically ! ! A7 A(4,1,14) 87.0778 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 85.5209 calculate D2E/DX2 analytically ! ! A9 A(8,1,14) 82.2453 calculate D2E/DX2 analytically ! ! A10 A(8,1,15) 122.6623 calculate D2E/DX2 analytically ! ! A11 A(14,1,15) 43.592 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 120.4978 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 118.1947 calculate D2E/DX2 analytically ! ! A14 A(3,2,5) 118.1888 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 119.0021 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 118.8613 calculate D2E/DX2 analytically ! ! A17 A(2,3,9) 101.8491 calculate D2E/DX2 analytically ! ! A18 A(2,3,12) 127.3263 calculate D2E/DX2 analytically ! ! A19 A(2,3,16) 90.4976 calculate D2E/DX2 analytically ! ! A20 A(6,3,7) 113.819 calculate D2E/DX2 analytically ! ! A21 A(6,3,12) 87.0872 calculate D2E/DX2 analytically ! ! A22 A(6,3,16) 85.5546 calculate D2E/DX2 analytically ! ! A23 A(7,3,12) 82.285 calculate D2E/DX2 analytically ! ! A24 A(7,3,16) 122.6877 calculate D2E/DX2 analytically ! ! A25 A(12,3,16) 43.5877 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 101.8484 calculate D2E/DX2 analytically ! ! A27 A(6,9,7) 43.5854 calculate D2E/DX2 analytically ! ! A28 A(6,9,10) 127.3231 calculate D2E/DX2 analytically ! ! A29 A(6,9,12) 87.0788 calculate D2E/DX2 analytically ! ! A30 A(6,9,16) 82.2683 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 90.4943 calculate D2E/DX2 analytically ! ! A32 A(7,9,12) 85.5516 calculate D2E/DX2 analytically ! ! A33 A(7,9,16) 122.6691 calculate D2E/DX2 analytically ! ! A34 A(10,9,12) 119.0069 calculate D2E/DX2 analytically ! ! A35 A(10,9,16) 118.8765 calculate D2E/DX2 analytically ! ! A36 A(12,9,16) 113.813 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 120.5108 calculate D2E/DX2 analytically ! ! A38 A(9,10,13) 118.1849 calculate D2E/DX2 analytically ! ! A39 A(11,10,13) 118.1884 calculate D2E/DX2 analytically ! ! A40 A(1,11,10) 101.85 calculate D2E/DX2 analytically ! ! A41 A(4,11,8) 43.5895 calculate D2E/DX2 analytically ! ! A42 A(4,11,10) 127.3266 calculate D2E/DX2 analytically ! ! A43 A(4,11,14) 87.0727 calculate D2E/DX2 analytically ! ! A44 A(4,11,15) 82.2267 calculate D2E/DX2 analytically ! ! A45 A(8,11,10) 90.5082 calculate D2E/DX2 analytically ! ! A46 A(8,11,14) 85.5209 calculate D2E/DX2 analytically ! ! A47 A(8,11,15) 122.6408 calculate D2E/DX2 analytically ! ! A48 A(10,11,14) 119.0127 calculate D2E/DX2 analytically ! ! A49 A(10,11,15) 118.8899 calculate D2E/DX2 analytically ! ! A50 A(14,11,15) 113.8182 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -177.7608 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -18.0792 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 35.8062 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) -164.5121 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -68.4613 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) 91.2204 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -67.3036 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,5) 92.378 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,3) -92.6014 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,5) 67.0802 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,10) 54.9597 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 177.7979 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,7) -35.8175 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 68.4765 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,12) 67.3324 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,16) 92.6056 calculate D2E/DX2 analytically ! ! D17 D(5,2,3,6) 18.1151 calculate D2E/DX2 analytically ! ! D18 D(5,2,3,7) 164.4997 calculate D2E/DX2 analytically ! ! D19 D(5,2,3,9) -91.2063 calculate D2E/DX2 analytically ! ! D20 D(5,2,3,12) -92.3504 calculate D2E/DX2 analytically ! ! D21 D(5,2,3,16) -67.0772 calculate D2E/DX2 analytically ! ! D22 D(2,3,9,10) -54.9856 calculate D2E/DX2 analytically ! ! D23 D(3,9,10,11) 68.4621 calculate D2E/DX2 analytically ! ! D24 D(3,9,10,13) -91.2282 calculate D2E/DX2 analytically ! ! D25 D(6,9,10,11) 67.3176 calculate D2E/DX2 analytically ! ! D26 D(6,9,10,13) -92.3727 calculate D2E/DX2 analytically ! ! D27 D(7,9,10,11) 92.5854 calculate D2E/DX2 analytically ! ! D28 D(7,9,10,13) -67.1049 calculate D2E/DX2 analytically ! ! D29 D(12,9,10,11) 177.7723 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,13) 18.082 calculate D2E/DX2 analytically ! ! D31 D(16,9,10,11) -35.8194 calculate D2E/DX2 analytically ! ! D32 D(16,9,10,13) 164.4903 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,1) -68.4475 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,4) -67.2876 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,8) -92.5826 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,14) -177.7419 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,15) 35.8034 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,1) 91.2421 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,4) 92.4019 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,8) 67.107 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,14) -18.0523 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,15) -164.5071 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977527 -1.205870 0.256690 2 6 0 -1.412441 0.000439 -0.277747 3 6 0 -0.976582 1.206454 0.256878 4 1 0 -1.301414 -2.125318 -0.198799 5 1 0 -1.804001 0.000702 -1.279821 6 1 0 -1.300304 2.126165 -0.198189 7 1 0 -0.822651 1.277940 1.317612 8 1 0 -0.823369 -1.277879 1.317413 9 6 0 0.977357 1.205927 -0.256837 10 6 0 1.412484 -0.000365 0.277590 11 6 0 0.976792 -1.206530 -0.256636 12 1 0 1.301423 2.125421 0.198415 13 1 0 1.804373 -0.000342 1.279578 14 1 0 1.299971 -2.126152 0.198996 15 1 0 0.822270 -1.278742 -1.317303 16 1 0 0.823196 1.277872 -1.317527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412324 1.389341 0.000000 4 H 1.075991 2.130118 3.378441 0.000000 5 H 2.121259 1.075859 2.121298 2.437450 0.000000 6 H 3.378396 2.130168 1.075988 4.251483 2.437464 7 H 2.705338 2.127212 1.074226 3.756445 3.056312 8 H 1.074283 2.127355 2.705572 1.801549 3.056474 9 C 3.146752 2.676709 2.020342 4.036503 3.199221 10 C 2.676907 2.878993 2.676654 3.479600 3.573696 11 C 2.020610 2.676874 3.146722 2.457181 3.199551 12 H 4.036646 3.479560 2.457077 5.000132 4.042681 13 H 3.199776 3.573955 3.199372 4.043147 4.423900 14 H 2.457081 3.479490 4.036373 2.631624 4.042901 15 H 2.392077 2.776853 3.448204 2.545148 2.921589 16 H 3.448150 2.776878 2.392290 4.165000 2.921429 6 7 8 9 10 6 H 0.000000 7 H 1.801469 0.000000 8 H 3.756598 2.555819 0.000000 9 C 2.457238 2.392510 3.448212 0.000000 10 C 3.479614 2.776966 2.777105 1.389276 0.000000 11 C 4.036761 3.448020 2.392342 2.412457 1.389266 12 H 2.631782 2.546079 4.165255 1.075984 2.130157 13 H 4.042876 2.921764 2.922081 2.121229 1.075898 14 H 5.000139 4.164693 2.545387 3.378552 2.130213 15 H 4.165469 4.023079 3.106422 2.705960 2.127507 16 H 2.545932 3.106891 4.023176 1.074246 2.127334 11 12 13 14 15 11 C 0.000000 12 H 3.378514 0.000000 13 H 2.121257 2.437363 0.000000 14 H 1.075988 4.251573 2.437447 0.000000 15 H 1.074293 3.757035 3.056571 1.801517 0.000000 16 H 2.705797 1.801422 3.056386 3.756932 2.556614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977527 1.205870 -0.256690 2 6 0 -1.412441 -0.000440 0.277747 3 6 0 -0.976581 -1.206454 -0.256878 4 1 0 -1.301414 2.125318 0.198799 5 1 0 -1.804001 -0.000703 1.279821 6 1 0 -1.300303 -2.126165 0.198189 7 1 0 -0.822650 -1.277940 -1.317612 8 1 0 -0.823369 1.277879 -1.317413 9 6 0 0.977358 -1.205927 0.256837 10 6 0 1.412484 0.000365 -0.277590 11 6 0 0.976792 1.206530 0.256636 12 1 0 1.301424 -2.125421 -0.198415 13 1 0 1.804373 0.000342 -1.279578 14 1 0 1.299971 2.126152 -0.198996 15 1 0 0.822270 1.278742 1.317303 16 1 0 0.823197 -1.277872 1.317527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905269 4.0337254 2.4716248 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576572899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554472024 A.U. after 13 cycles Convg = 0.4198D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.71D-02 5.73D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-04 3.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.59D-07 8.07D-05. 16 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 2.02D-06. Inverted reduced A of dimension 196 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18065 -10.18064 -10.18063 -10.18063 -10.16429 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75411 -0.69866 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40537 -0.37428 -0.36276 -0.35922 -0.35146 Alpha occ. eigenvalues -- -0.33794 -0.25144 -0.19863 Alpha virt. eigenvalues -- 0.00315 0.05039 0.11104 0.11487 0.13349 Alpha virt. eigenvalues -- 0.14413 0.15287 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20555 0.22948 0.31506 0.32009 Alpha virt. eigenvalues -- 0.36212 0.36528 0.50414 0.50719 0.51346 Alpha virt. eigenvalues -- 0.52542 0.57458 0.57524 0.60769 0.63211 Alpha virt. eigenvalues -- 0.63416 0.65706 0.67287 0.73333 0.75328 Alpha virt. eigenvalues -- 0.80033 0.81748 0.82564 0.85337 0.87110 Alpha virt. eigenvalues -- 0.87619 0.88489 0.91302 0.95032 0.95384 Alpha virt. eigenvalues -- 0.96030 0.97170 0.99104 1.07668 1.17182 Alpha virt. eigenvalues -- 1.18931 1.22742 1.23583 1.38002 1.39786 Alpha virt. eigenvalues -- 1.41912 1.54302 1.56239 1.56324 1.73331 Alpha virt. eigenvalues -- 1.74432 1.74776 1.79714 1.81791 1.90160 Alpha virt. eigenvalues -- 1.99381 2.02589 2.04830 2.07414 2.08754 Alpha virt. eigenvalues -- 2.10247 2.24495 2.27059 2.27315 2.27761 Alpha virt. eigenvalues -- 2.30192 2.30995 2.33058 2.50894 2.54260 Alpha virt. eigenvalues -- 2.60296 2.60512 2.77893 2.81348 2.86798 Alpha virt. eigenvalues -- 2.89754 4.17400 4.27040 4.28237 4.41850 Alpha virt. eigenvalues -- 4.42268 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088306 0.566759 -0.046243 0.362202 -0.054906 0.005825 2 C 0.566759 4.786371 0.566594 -0.028277 0.379945 -0.028271 3 C -0.046243 0.566594 5.088285 0.005825 -0.054915 0.362199 4 H 0.362202 -0.028277 0.005825 0.574630 -0.007557 -0.000231 5 H -0.054906 0.379945 -0.054915 -0.007557 0.617821 -0.007554 6 H 0.005825 -0.028271 0.362199 -0.000231 -0.007554 0.574626 7 H -0.009278 -0.033464 0.377035 -0.000096 0.005999 -0.042435 8 H 0.377039 -0.033445 -0.009278 -0.042441 0.005997 -0.000096 9 C -0.023390 -0.038320 0.137444 0.000595 -0.001124 -0.008710 10 C -0.038317 -0.052452 -0.038326 0.001937 -0.000375 0.001937 11 C 0.137245 -0.038326 -0.023393 -0.008698 -0.001122 0.000595 12 H 0.000595 0.001938 -0.008707 -0.000002 -0.000045 -0.000773 13 H -0.001121 -0.000374 -0.001123 -0.000045 0.000027 -0.000045 14 H -0.008695 0.001938 0.000595 -0.000773 -0.000045 -0.000002 15 H -0.020633 -0.006983 -0.000205 -0.002029 0.001551 -0.000044 16 H -0.000204 -0.006981 -0.020635 -0.000044 0.001552 -0.002025 7 8 9 10 11 12 1 C -0.009278 0.377039 -0.023390 -0.038317 0.137245 0.000595 2 C -0.033464 -0.033445 -0.038320 -0.052452 -0.038326 0.001938 3 C 0.377035 -0.009278 0.137444 -0.038326 -0.023393 -0.008707 4 H -0.000096 -0.042441 0.000595 0.001937 -0.008698 -0.000002 5 H 0.005999 0.005997 -0.001124 -0.000375 -0.001122 -0.000045 6 H -0.042435 -0.000096 -0.008710 0.001937 0.000595 -0.000773 7 H 0.571803 0.005324 -0.020623 -0.006975 -0.000204 -0.002025 8 H 0.005324 0.571785 -0.000204 -0.006978 -0.020621 -0.000044 9 C -0.020623 -0.000204 5.088225 0.566616 -0.046242 0.362202 10 C -0.006975 -0.006978 0.566616 4.786297 0.566757 -0.028265 11 C -0.000204 -0.020621 -0.046242 0.566757 5.088305 0.005824 12 H -0.002025 -0.000044 0.362202 -0.028265 0.005824 0.574619 13 H 0.001551 0.001549 -0.054916 0.379940 -0.054905 -0.007559 14 H -0.000044 -0.002028 0.005824 -0.028267 0.362201 -0.000231 15 H 0.000080 0.002259 -0.009267 -0.033440 0.377038 -0.000096 16 H 0.002259 0.000080 0.377038 -0.033455 -0.009270 -0.042445 13 14 15 16 1 C -0.001121 -0.008695 -0.020633 -0.000204 2 C -0.000374 0.001938 -0.006983 -0.006981 3 C -0.001123 0.000595 -0.000205 -0.020635 4 H -0.000045 -0.000773 -0.002029 -0.000044 5 H 0.000027 -0.000045 0.001551 0.001552 6 H -0.000045 -0.000002 -0.000044 -0.002025 7 H 0.001551 -0.000044 0.000080 0.002259 8 H 0.001549 -0.002028 0.002259 0.000080 9 C -0.054916 0.005824 -0.009267 0.377038 10 C 0.379940 -0.028267 -0.033440 -0.033455 11 C -0.054905 0.362201 0.377038 -0.009270 12 H -0.007559 -0.000231 -0.000096 -0.042445 13 H 0.617836 -0.007558 0.005996 0.005998 14 H -0.007558 0.574613 -0.042448 -0.000096 15 H 0.005996 -0.042448 0.571793 0.005317 16 H 0.005998 -0.000096 0.005317 0.571809 Mulliken atomic charges: 1 1 C -0.335183 2 C -0.036649 3 C -0.335152 4 H 0.145004 5 H 0.114750 6 H 0.145005 7 H 0.151094 8 H 0.151104 9 C -0.335147 10 C -0.036634 11 C -0.335184 12 H 0.145015 13 H 0.114748 14 H 0.145016 15 H 0.151111 16 H 0.151103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039075 2 C 0.078101 3 C -0.039053 9 C -0.039029 10 C 0.078114 11 C -0.039057 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870096 2 C -0.409427 3 C -0.870207 4 H 0.496848 5 H 0.421593 6 H 0.496932 7 H 0.367180 8 H 0.367203 9 C -0.870169 10 C -0.409629 11 C -0.870049 12 H 0.496904 13 H 0.421646 14 H 0.496840 15 H 0.367207 16 H 0.367223 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006044 2 C 0.012166 3 C -0.006094 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.006042 10 C 0.012017 11 C -0.006002 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2014 YY= -35.4638 ZZ= -36.1374 XY= -0.0021 XZ= -1.7058 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2672 YY= 2.4704 ZZ= 1.7968 XY= -0.0021 XZ= -1.7058 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0014 ZZZ= 0.0001 XYY= -0.0006 XXY= -0.0049 XXZ= -0.0020 XZZ= -0.0013 YZZ= 0.0011 YYZ= 0.0006 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7176 YYYY= -312.4349 ZZZZ= -90.7569 XXXY= -0.0137 XXXZ= -10.3615 YYYX= -0.0034 YYYZ= -0.0035 ZZZX= -1.5163 ZZZY= -0.0007 XXYY= -110.9316 XXZZ= -72.9743 YYZZ= -69.1458 XXYZ= -0.0012 YYXZ= -3.5255 ZZXY= -0.0008 N-N= 2.317576572899D+02 E-N=-1.005910436470D+03 KE= 2.325124751457D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.978 0.000 120.972 -11.610 -0.003 77.546 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005804240 -0.002155993 -0.004161688 2 6 -0.009011814 0.000028805 0.004152059 3 6 0.005824676 0.002112092 -0.004221378 4 1 -0.003740082 -0.008021681 -0.002742607 5 1 -0.002584380 -0.000003896 -0.009823615 6 1 -0.003724882 0.008028310 -0.002749430 7 1 0.000719434 0.001052665 0.009254576 8 1 0.000692777 -0.001038743 0.009210417 9 6 -0.005883111 0.002171719 0.004179781 10 6 0.009048950 -0.000057482 -0.004107351 11 6 -0.005831210 -0.002124946 0.004153663 12 1 0.003748063 0.008020757 0.002753111 13 1 0.002569953 -0.000005663 0.009800240 14 1 0.003752060 -0.008016201 0.002747647 15 1 -0.000678889 -0.001027795 -0.009203720 16 1 -0.000705784 0.001038051 -0.009241703 ------------------------------------------------------------------- Cartesian Forces: Max 0.009823615 RMS 0.005239957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012679127 RMS 0.003462485 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01879 0.00441 0.00598 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01866 Eigenvalues --- 0.02005 0.02194 0.02229 0.02262 0.02426 Eigenvalues --- 0.04112 0.05685 0.06678 0.07347 0.07744 Eigenvalues --- 0.08721 0.08822 0.09132 0.09298 0.11268 Eigenvalues --- 0.11504 0.11997 0.13908 0.28112 0.28268 Eigenvalues --- 0.30286 0.31164 0.31404 0.32054 0.32928 Eigenvalues --- 0.35680 0.37418 0.37703 0.38079 0.42272 Eigenvalues --- 0.49321 0.52019 Eigenvectors required to have negative eigenvalues: R11 R4 R15 R14 R12 1 0.35930 -0.35925 0.22685 -0.22683 0.22681 R5 R16 R13 R17 R6 1 -0.22681 0.13764 0.13757 -0.13744 -0.13736 RFO step: Lambda0=1.410175586D-08 Lambda=-4.41665950D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01403185 RMS(Int)= 0.00039223 Iteration 2 RMS(Cart)= 0.00022403 RMS(Int)= 0.00021760 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 0.01265 0.00000 0.02806 0.02806 2.65332 R2 2.03333 0.00667 0.00000 0.02390 0.02397 2.05730 R3 2.03010 0.00789 0.00000 0.02467 0.02468 2.05478 R4 3.81840 -0.00204 0.00000 -0.04148 -0.04165 3.77675 R5 4.64321 0.00273 0.00000 0.01600 0.01596 4.65917 R6 4.52037 0.00097 0.00000 -0.00377 -0.00370 4.51667 R7 2.62547 0.01263 0.00000 0.02787 0.02787 2.65334 R8 2.03308 0.01010 0.00000 0.02600 0.02600 2.05908 R9 2.03332 0.00668 0.00000 0.02391 0.02397 2.05730 R10 2.02999 0.00794 0.00000 0.02477 0.02478 2.05477 R11 3.81789 -0.00206 0.00000 -0.04095 -0.04112 3.77677 R12 4.64320 0.00272 0.00000 0.01608 0.01606 4.65926 R13 4.52077 0.00096 0.00000 -0.00403 -0.00396 4.51681 R14 4.64340 0.00272 0.00000 0.01580 0.01576 4.65916 R15 4.64351 0.00271 0.00000 0.01577 0.01574 4.65924 R16 4.52119 0.00096 0.00000 -0.00434 -0.00428 4.51691 R17 4.52087 0.00097 0.00000 -0.00412 -0.00406 4.51682 R18 2.62535 0.01268 0.00000 0.02798 0.02799 2.65334 R19 2.03332 0.00668 0.00000 0.02391 0.02398 2.05729 R20 2.03003 0.00792 0.00000 0.02474 0.02475 2.05478 R21 2.62533 0.01261 0.00000 0.02800 0.02800 2.65333 R22 2.03315 0.01007 0.00000 0.02594 0.02594 2.05909 R23 2.03332 0.00667 0.00000 0.02390 0.02397 2.05729 R24 2.03012 0.00788 0.00000 0.02465 0.02466 2.05478 A1 2.07706 0.00103 0.00000 -0.00597 -0.00654 2.07052 A2 2.07484 -0.00019 0.00000 -0.00972 -0.01016 2.06468 A3 1.77761 0.00062 0.00000 0.01945 0.01948 1.79709 A4 2.22229 0.00189 0.00000 0.02124 0.02113 2.24342 A5 1.57966 -0.00022 0.00000 0.01892 0.01902 1.59868 A6 1.98657 -0.00098 0.00000 -0.01527 -0.01582 1.97075 A7 1.51980 -0.00122 0.00000 0.01840 0.01832 1.53812 A8 1.49262 -0.00021 0.00000 0.01878 0.01880 1.51142 A9 1.43545 -0.00101 0.00000 0.00964 0.00976 1.44522 A10 2.14086 0.00099 0.00000 0.01665 0.01657 2.15743 A11 0.76082 0.00228 0.00000 0.00439 0.00417 0.76499 A12 2.10308 -0.00006 0.00000 -0.00402 -0.00458 2.09850 A13 2.06289 -0.00006 0.00000 -0.00572 -0.00601 2.05688 A14 2.06278 -0.00005 0.00000 -0.00563 -0.00592 2.05686 A15 2.07698 0.00103 0.00000 -0.00590 -0.00645 2.07053 A16 2.07452 -0.00017 0.00000 -0.00942 -0.00986 2.06466 A17 1.77760 0.00063 0.00000 0.01941 0.01944 1.79704 A18 2.22226 0.00190 0.00000 0.02121 0.02110 2.24336 A19 1.57948 -0.00022 0.00000 0.01898 0.01908 1.59856 A20 1.98652 -0.00099 0.00000 -0.01525 -0.01578 1.97074 A21 1.51996 -0.00122 0.00000 0.01821 0.01813 1.53809 A22 1.49321 -0.00022 0.00000 0.01832 0.01834 1.51155 A23 1.43614 -0.00103 0.00000 0.00908 0.00920 1.44534 A24 2.14130 0.00099 0.00000 0.01626 0.01617 2.15748 A25 0.76075 0.00229 0.00000 0.00444 0.00422 0.76497 A26 1.77759 0.00063 0.00000 0.01943 0.01947 1.79706 A27 0.76071 0.00229 0.00000 0.00447 0.00426 0.76497 A28 2.22221 0.00190 0.00000 0.02128 0.02117 2.24338 A29 1.51981 -0.00122 0.00000 0.01837 0.01828 1.53809 A30 1.43585 -0.00102 0.00000 0.00931 0.00943 1.44528 A31 1.57942 -0.00021 0.00000 0.01905 0.01915 1.59858 A32 1.49316 -0.00022 0.00000 0.01840 0.01842 1.51157 A33 2.14098 0.00100 0.00000 0.01650 0.01642 2.15740 A34 2.07706 0.00102 0.00000 -0.00598 -0.00654 2.07052 A35 2.07479 -0.00019 0.00000 -0.00966 -0.01010 2.06469 A36 1.98641 -0.00098 0.00000 -0.01514 -0.01568 1.97074 A37 2.10331 -0.00008 0.00000 -0.00420 -0.00476 2.09855 A38 2.06272 -0.00004 0.00000 -0.00556 -0.00585 2.05686 A39 2.06278 -0.00005 0.00000 -0.00562 -0.00591 2.05687 A40 1.77762 0.00063 0.00000 0.01946 0.01949 1.79711 A41 0.76078 0.00228 0.00000 0.00442 0.00420 0.76498 A42 2.22227 0.00190 0.00000 0.02128 0.02117 2.24344 A43 1.51970 -0.00122 0.00000 0.01850 0.01842 1.53812 A44 1.43513 -0.00101 0.00000 0.00988 0.01000 1.44513 A45 1.57967 -0.00021 0.00000 0.01894 0.01904 1.59871 A46 1.49262 -0.00021 0.00000 0.01881 0.01883 1.51145 A47 2.14049 0.00100 0.00000 0.01692 0.01684 2.15733 A48 2.07716 0.00102 0.00000 -0.00606 -0.00664 2.07052 A49 2.07502 -0.00019 0.00000 -0.00986 -0.01031 2.06471 A50 1.98650 -0.00097 0.00000 -0.01520 -0.01576 1.97075 D1 -3.10251 -0.00011 0.00000 -0.00309 -0.00296 -3.10547 D2 -0.31554 -0.00068 0.00000 -0.05251 -0.05235 -0.36789 D3 0.62494 0.00047 0.00000 0.05867 0.05841 0.68335 D4 -2.87128 -0.00009 0.00000 0.00925 0.00903 -2.86225 D5 -1.19488 0.00120 0.00000 0.03627 0.03632 -1.15856 D6 1.59210 0.00064 0.00000 -0.01314 -0.01307 1.57903 D7 -1.17467 0.00072 0.00000 0.03764 0.03766 -1.13701 D8 1.61230 0.00015 0.00000 -0.01178 -0.01172 1.60058 D9 -1.61620 -0.00051 0.00000 0.02914 0.02910 -1.58710 D10 1.17077 -0.00107 0.00000 -0.02028 -0.02029 1.15048 D11 0.95923 -0.00042 0.00000 -0.01103 -0.01127 0.94795 D12 3.10316 0.00011 0.00000 0.00255 0.00242 3.10558 D13 -0.62513 -0.00047 0.00000 -0.05839 -0.05814 -0.68328 D14 1.19514 -0.00120 0.00000 -0.03645 -0.03649 1.15865 D15 1.17517 -0.00072 0.00000 -0.03794 -0.03796 1.13721 D16 1.61627 0.00052 0.00000 -0.02919 -0.02914 1.58713 D17 0.31617 0.00068 0.00000 0.05198 0.05182 0.36799 D18 2.87106 0.00010 0.00000 -0.00896 -0.00874 2.86232 D19 -1.59185 -0.00063 0.00000 0.01298 0.01291 -1.57894 D20 -1.61182 -0.00015 0.00000 0.01150 0.01144 -1.60038 D21 -1.17072 0.00109 0.00000 0.02024 0.02026 -1.15045 D22 -0.95968 0.00044 0.00000 0.01128 0.01152 -0.94816 D23 1.19489 -0.00120 0.00000 -0.03629 -0.03634 1.15855 D24 -1.59223 -0.00063 0.00000 0.01318 0.01310 -1.57913 D25 1.17491 -0.00072 0.00000 -0.03778 -0.03781 1.13711 D26 -1.61221 -0.00015 0.00000 0.01169 0.01163 -1.60057 D27 1.61592 0.00053 0.00000 -0.02895 -0.02890 1.58702 D28 -1.17120 0.00109 0.00000 0.02052 0.02054 -1.15066 D29 3.10271 0.00012 0.00000 0.00292 0.00279 3.10550 D30 0.31559 0.00069 0.00000 0.05239 0.05223 0.36782 D31 -0.62517 -0.00047 0.00000 -0.05841 -0.05816 -0.68332 D32 2.87090 0.00010 0.00000 -0.00894 -0.00872 2.86218 D33 -1.19463 0.00120 0.00000 0.03613 0.03617 -1.15846 D34 -1.17439 0.00071 0.00000 0.03746 0.03749 -1.13690 D35 -1.61587 -0.00051 0.00000 0.02893 0.02888 -1.58699 D36 -3.10218 -0.00012 0.00000 -0.00336 -0.00322 -3.10540 D37 0.62489 0.00048 0.00000 0.05874 0.05848 0.68337 D38 1.59247 0.00064 0.00000 -0.01333 -0.01326 1.57922 D39 1.61272 0.00015 0.00000 -0.01200 -0.01194 1.60078 D40 1.17124 -0.00108 0.00000 -0.02053 -0.02055 1.15069 D41 -0.31507 -0.00068 0.00000 -0.05282 -0.05265 -0.36772 D42 -2.87119 -0.00009 0.00000 0.00928 0.00905 -2.86214 Item Value Threshold Converged? Maximum Force 0.012679 0.000450 NO RMS Force 0.003462 0.000300 NO Maximum Displacement 0.037371 0.001800 NO RMS Displacement 0.013928 0.001200 NO Predicted change in Energy=-2.355945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967820 -1.217138 0.250359 2 6 0 -1.428888 0.000431 -0.275357 3 6 0 -0.967065 1.217682 0.250460 4 1 0 -1.316882 -2.145094 -0.199380 5 1 0 -1.818187 0.000599 -1.293059 6 1 0 -1.315629 2.145895 -0.199137 7 1 0 -0.827288 1.294584 1.326033 8 1 0 -0.828150 -1.294252 1.325935 9 6 0 0.967736 1.217117 -0.250408 10 6 0 1.428854 -0.000426 0.275345 11 6 0 0.967021 -1.217736 -0.250308 12 1 0 1.316861 2.145100 0.199224 13 1 0 1.818330 -0.000497 1.292983 14 1 0 1.315526 -2.145886 0.199457 15 1 0 0.827214 -1.294824 -1.325867 16 1 0 0.827942 1.294166 -1.325969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404078 0.000000 3 C 2.434821 1.404089 0.000000 4 H 1.088674 2.149789 3.410717 0.000000 5 H 2.141996 1.089620 2.141997 2.459967 0.000000 6 H 3.410720 2.149803 1.088675 4.290989 2.459984 7 H 2.735978 2.145042 1.087340 3.794466 3.084788 8 H 1.087344 2.145046 2.736011 1.813663 3.084792 9 C 3.150039 2.687891 1.998581 4.065286 3.213784 10 C 2.687947 2.910320 2.687905 3.516253 3.605990 11 C 1.998569 2.687924 3.150035 2.465522 3.213884 12 H 4.065345 3.516244 2.465573 5.049877 4.080970 13 H 3.214017 3.606121 3.213913 4.081176 4.462271 14 H 2.465529 3.516238 4.065270 2.662451 4.081073 15 H 2.390119 2.805575 3.466545 2.566921 2.945733 16 H 3.466442 2.805498 2.390194 4.206897 2.945572 6 7 8 9 10 6 H 0.000000 7 H 1.813657 0.000000 8 H 3.794482 2.588837 0.000000 9 C 2.465566 2.390247 3.466560 0.000000 10 C 3.516250 2.805561 2.805672 1.404086 0.000000 11 C 4.065356 3.466432 2.390196 2.434853 1.404082 12 H 2.662461 2.567188 4.207101 1.088673 2.149795 13 H 4.081068 2.945780 2.945971 2.141996 1.089623 14 H 5.049875 4.206859 2.567018 3.410737 2.149792 15 H 4.207118 4.058939 3.126065 2.736093 2.145068 16 H 2.567116 3.126164 4.058958 1.087341 2.145057 11 12 13 14 15 11 C 0.000000 12 H 3.410738 0.000000 13 H 2.141995 2.459952 0.000000 14 H 1.088672 4.290987 2.459940 0.000000 15 H 1.087343 3.794566 3.084796 1.813662 0.000000 16 H 2.736063 1.813655 3.084790 3.794552 2.588990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966132 1.217367 -0.255525 2 6 0 -1.430317 -0.000086 0.267710 3 6 0 -0.965987 -1.217453 -0.255625 4 1 0 -1.317367 2.145411 0.192337 5 1 0 -1.825066 -0.000157 1.283311 6 1 0 -1.317189 -2.145578 0.192096 7 1 0 -0.820466 -1.294390 -1.330433 8 1 0 -0.820679 1.294446 -1.330336 9 6 0 0.966101 -1.217374 0.255607 10 6 0 1.430336 0.000053 -0.267665 11 6 0 0.965998 1.217480 0.255507 12 1 0 1.317399 -2.145444 -0.192148 13 1 0 1.825261 0.000027 -1.283200 14 1 0 1.317141 2.145543 -0.192382 15 1 0 0.820446 1.294603 1.330301 16 1 0 0.820524 -1.294387 1.330403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166534 4.0180100 2.4439054 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1915916565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556885873 A.U. after 11 cycles Convg = 0.5864D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001441975 -0.000244327 -0.000841066 2 6 -0.001913790 0.000006654 0.001128941 3 6 0.001439984 0.000237660 -0.000849420 4 1 -0.000336253 -0.000417683 -0.000116273 5 1 0.000223264 -0.000000428 -0.000632769 6 1 -0.000333864 0.000417185 -0.000118142 7 1 -0.000145052 0.000070421 0.000495864 8 1 -0.000147337 -0.000069382 0.000493386 9 6 -0.001445141 0.000239290 0.000845370 10 6 0.001919416 -0.000000350 -0.001123535 11 6 -0.001446709 -0.000239828 0.000839630 12 1 0.000336472 0.000417922 0.000117890 13 1 -0.000228478 0.000000023 0.000632575 14 1 0.000338668 -0.000418098 0.000116100 15 1 0.000150283 -0.000068412 -0.000493588 16 1 0.000146563 0.000069353 -0.000494962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919416 RMS 0.000714278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000819995 RMS 0.000226750 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01879 0.00468 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01964 Eigenvalues --- 0.02004 0.02193 0.02229 0.02261 0.02434 Eigenvalues --- 0.04111 0.05687 0.06673 0.07341 0.07737 Eigenvalues --- 0.08714 0.08818 0.09130 0.09294 0.11262 Eigenvalues --- 0.11484 0.11976 0.13898 0.28110 0.28266 Eigenvalues --- 0.30284 0.30960 0.31400 0.32049 0.32923 Eigenvalues --- 0.35660 0.37412 0.37703 0.38021 0.42267 Eigenvalues --- 0.49320 0.51681 Eigenvectors required to have negative eigenvalues: R11 R4 R15 R14 R5 1 -0.36179 0.36168 -0.22706 0.22706 0.22703 R12 R16 R13 R17 R6 1 -0.22702 -0.13792 -0.13786 0.13771 0.13763 RFO step: Lambda0=3.000100168D-13 Lambda=-1.63393204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519254 RMS(Int)= 0.00008297 Iteration 2 RMS(Cart)= 0.00005315 RMS(Int)= 0.00005502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65332 0.00082 0.00000 0.00530 0.00530 2.65862 R2 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R3 2.05478 0.00042 0.00000 0.00224 0.00223 2.05701 R4 3.77675 -0.00031 0.00000 -0.04734 -0.04735 3.72940 R5 4.65917 0.00011 0.00000 -0.02997 -0.02997 4.62921 R6 4.51667 0.00002 0.00000 -0.02452 -0.02451 4.49216 R7 2.65334 0.00081 0.00000 0.00527 0.00527 2.65862 R8 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R9 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R10 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R11 3.77677 -0.00031 0.00000 -0.04734 -0.04736 3.72941 R12 4.65926 0.00011 0.00000 -0.03003 -0.03003 4.62923 R13 4.51681 0.00002 0.00000 -0.02465 -0.02464 4.49217 R14 4.65916 0.00011 0.00000 -0.02997 -0.02996 4.62920 R15 4.65924 0.00011 0.00000 -0.03002 -0.03002 4.62923 R16 4.51691 0.00002 0.00000 -0.02474 -0.02473 4.49218 R17 4.51682 0.00002 0.00000 -0.02466 -0.02465 4.49216 R18 2.65334 0.00082 0.00000 0.00528 0.00528 2.65862 R19 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R20 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R21 2.65333 0.00082 0.00000 0.00529 0.00529 2.65862 R22 2.05909 0.00051 0.00000 0.00186 0.00186 2.06095 R23 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R24 2.05478 0.00042 0.00000 0.00224 0.00223 2.05701 A1 2.07052 0.00002 0.00000 -0.00545 -0.00554 2.06498 A2 2.06468 -0.00007 0.00000 -0.00479 -0.00493 2.05975 A3 1.79709 0.00008 0.00000 0.00976 0.00978 1.80687 A4 2.24342 0.00016 0.00000 0.01258 0.01260 2.25602 A5 1.59868 0.00006 0.00000 0.00977 0.00981 1.60849 A6 1.97075 -0.00008 0.00000 -0.00599 -0.00613 1.96462 A7 1.53812 0.00002 0.00000 0.00579 0.00579 1.54391 A8 1.51142 0.00004 0.00000 0.00332 0.00332 1.51474 A9 1.44522 0.00000 0.00000 0.00577 0.00578 1.45099 A10 2.15743 0.00013 0.00000 0.01173 0.01172 2.16916 A11 0.76499 0.00013 0.00000 0.00410 0.00408 0.76907 A12 2.09850 0.00002 0.00000 -0.00403 -0.00420 2.09430 A13 2.05688 -0.00005 0.00000 -0.00302 -0.00312 2.05376 A14 2.05686 -0.00005 0.00000 -0.00300 -0.00310 2.05376 A15 2.07053 0.00002 0.00000 -0.00545 -0.00555 2.06498 A16 2.06466 -0.00007 0.00000 -0.00477 -0.00491 2.05975 A17 1.79704 0.00009 0.00000 0.00980 0.00982 1.80686 A18 2.24336 0.00016 0.00000 0.01262 0.01265 2.25601 A19 1.59856 0.00006 0.00000 0.00987 0.00991 1.60847 A20 1.97074 -0.00008 0.00000 -0.00599 -0.00612 1.96461 A21 1.53809 0.00001 0.00000 0.00582 0.00581 1.54390 A22 1.51155 0.00004 0.00000 0.00322 0.00322 1.51477 A23 1.44534 0.00000 0.00000 0.00566 0.00567 1.45101 A24 2.15748 0.00013 0.00000 0.01169 0.01168 2.16916 A25 0.76497 0.00013 0.00000 0.00412 0.00410 0.76907 A26 1.79706 0.00009 0.00000 0.00979 0.00981 1.80687 A27 0.76497 0.00013 0.00000 0.00412 0.00410 0.76907 A28 2.24338 0.00016 0.00000 0.01261 0.01263 2.25601 A29 1.53809 0.00001 0.00000 0.00581 0.00581 1.54390 A30 1.44528 0.00000 0.00000 0.00572 0.00572 1.45100 A31 1.59858 0.00006 0.00000 0.00985 0.00989 1.60847 A32 1.51157 0.00004 0.00000 0.00320 0.00320 1.51477 A33 2.15740 0.00013 0.00000 0.01176 0.01175 2.16915 A34 2.07052 0.00002 0.00000 -0.00545 -0.00554 2.06498 A35 2.06469 -0.00007 0.00000 -0.00479 -0.00494 2.05975 A36 1.97074 -0.00008 0.00000 -0.00599 -0.00612 1.96461 A37 2.09855 0.00002 0.00000 -0.00407 -0.00424 2.09431 A38 2.05686 -0.00005 0.00000 -0.00300 -0.00311 2.05376 A39 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A40 1.79711 0.00009 0.00000 0.00974 0.00976 1.80688 A41 0.76498 0.00013 0.00000 0.00411 0.00409 0.76907 A42 2.24344 0.00016 0.00000 0.01256 0.01258 2.25602 A43 1.53812 0.00002 0.00000 0.00579 0.00579 1.54391 A44 1.44513 0.00000 0.00000 0.00586 0.00586 1.45098 A45 1.59871 0.00006 0.00000 0.00975 0.00979 1.60849 A46 1.51145 0.00004 0.00000 0.00330 0.00330 1.51475 A47 2.15733 0.00013 0.00000 0.01183 0.01182 2.16915 A48 2.07052 0.00002 0.00000 -0.00545 -0.00555 2.06498 A49 2.06471 -0.00007 0.00000 -0.00481 -0.00496 2.05975 A50 1.97075 -0.00008 0.00000 -0.00599 -0.00613 1.96461 D1 -3.10547 0.00001 0.00000 0.00483 0.00485 -3.10062 D2 -0.36789 -0.00022 0.00000 -0.02312 -0.02307 -0.39096 D3 0.68335 0.00025 0.00000 0.03322 0.03316 0.71652 D4 -2.86225 0.00003 0.00000 0.00527 0.00524 -2.85701 D5 -1.15856 0.00018 0.00000 0.01750 0.01748 -1.14108 D6 1.57903 -0.00004 0.00000 -0.01044 -0.01045 1.56858 D7 -1.13701 0.00019 0.00000 0.01968 0.01970 -1.11731 D8 1.60058 -0.00003 0.00000 -0.00826 -0.00823 1.59235 D9 -1.58710 0.00008 0.00000 0.01395 0.01390 -1.57320 D10 1.15048 -0.00014 0.00000 -0.01400 -0.01402 1.13646 D11 0.94795 -0.00010 0.00000 -0.00416 -0.00418 0.94378 D12 3.10558 -0.00001 0.00000 -0.00492 -0.00494 3.10064 D13 -0.68328 -0.00025 0.00000 -0.03327 -0.03321 -0.71649 D14 1.15865 -0.00018 0.00000 -0.01758 -0.01755 1.14109 D15 1.13721 -0.00019 0.00000 -0.01984 -0.01986 1.11735 D16 1.58713 -0.00008 0.00000 -0.01397 -0.01393 1.57321 D17 0.36799 0.00022 0.00000 0.02303 0.02299 0.39098 D18 2.86232 -0.00003 0.00000 -0.00532 -0.00529 2.85703 D19 -1.57894 0.00004 0.00000 0.01037 0.01037 -1.56857 D20 -1.60038 0.00003 0.00000 0.00810 0.00807 -1.59231 D21 -1.15045 0.00014 0.00000 0.01398 0.01400 -1.13645 D22 -0.94816 0.00010 0.00000 0.00432 0.00434 -0.94381 D23 1.15855 -0.00018 0.00000 -0.01750 -0.01748 1.14108 D24 -1.57913 0.00004 0.00000 0.01053 0.01053 -1.56860 D25 1.13711 -0.00019 0.00000 -0.01976 -0.01978 1.11733 D26 -1.60057 0.00003 0.00000 0.00826 0.00823 -1.59234 D27 1.58702 -0.00008 0.00000 -0.01388 -0.01383 1.57319 D28 -1.15066 0.00014 0.00000 0.01415 0.01417 -1.13649 D29 3.10550 0.00000 0.00000 -0.00486 -0.00488 3.10063 D30 0.36782 0.00022 0.00000 0.02317 0.02313 0.39095 D31 -0.68332 -0.00025 0.00000 -0.03324 -0.03318 -0.71651 D32 2.86218 -0.00003 0.00000 -0.00521 -0.00518 2.85700 D33 -1.15846 0.00018 0.00000 0.01743 0.01740 -1.14106 D34 -1.13690 0.00019 0.00000 0.01960 0.01961 -1.11729 D35 -1.58699 0.00008 0.00000 0.01385 0.01381 -1.57318 D36 -3.10540 0.00000 0.00000 0.00477 0.00479 -3.10061 D37 0.68337 0.00025 0.00000 0.03322 0.03316 0.71653 D38 1.57922 -0.00004 0.00000 -0.01060 -0.01060 1.56862 D39 1.60078 -0.00003 0.00000 -0.00843 -0.00839 1.59238 D40 1.15069 -0.00014 0.00000 -0.01417 -0.01420 1.13650 D41 -0.36772 -0.00022 0.00000 -0.02325 -0.02321 -0.39093 D42 -2.86214 0.00003 0.00000 0.00519 0.00516 -2.85698 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023072 0.001800 NO RMS Displacement 0.005190 0.001200 NO Predicted change in Energy=-8.377399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955610 -1.218090 0.247512 2 6 0 -1.429733 0.000420 -0.271872 3 6 0 -0.954876 1.218632 0.247533 4 1 0 -1.312477 -2.145002 -0.201093 5 1 0 -1.814371 0.000545 -1.292400 6 1 0 -1.311192 2.145769 -0.201042 7 1 0 -0.825083 1.298980 1.325301 8 1 0 -0.825888 -1.298542 1.325281 9 6 0 0.955553 1.218058 -0.247490 10 6 0 1.429682 -0.000446 0.271901 11 6 0 0.954819 -1.218673 -0.247472 12 1 0 1.312430 2.144976 0.201094 13 1 0 1.814351 -0.000553 1.292417 14 1 0 1.311128 -2.145795 0.201139 15 1 0 0.825042 -1.299057 -1.325239 16 1 0 0.825801 1.298499 -1.325256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406883 0.000000 3 C 2.436722 1.406880 0.000000 4 H 1.089846 2.149789 3.412209 0.000000 5 H 2.143332 1.090608 2.143330 2.458907 0.000000 6 H 3.412212 2.149789 1.089846 4.290771 2.458910 7 H 2.741224 2.145419 1.088525 3.798479 3.084961 8 H 1.088525 2.145420 2.741230 1.811927 3.084960 9 C 3.135665 2.678213 1.973521 4.056634 3.201040 10 C 2.678222 2.910660 2.678219 3.513157 3.601516 11 C 1.973512 2.678221 3.135668 2.449666 3.201060 12 H 4.056646 3.513157 2.449683 5.045374 4.075045 13 H 3.201079 3.601538 3.201064 4.075081 4.455211 14 H 2.449671 3.513160 4.056636 2.654259 4.075069 15 H 2.377147 2.807532 3.461283 2.558967 2.942201 16 H 3.461250 2.807501 2.377153 4.206385 2.942155 6 7 8 9 10 6 H 0.000000 7 H 1.811926 0.000000 8 H 3.798481 2.597522 0.000000 9 C 2.449681 2.377158 3.461274 0.000000 10 C 3.513161 2.807512 2.807536 1.406882 0.000000 11 C 4.056652 3.461248 2.377151 2.436731 1.406883 12 H 2.654262 2.559006 4.206426 1.089846 2.149789 13 H 4.075063 2.942189 2.942230 2.143329 1.090607 14 H 5.045378 4.206378 2.558979 3.412215 2.149788 15 H 4.206441 4.061782 3.122632 2.741249 2.145422 16 H 2.558997 3.122639 4.061779 1.088525 2.145423 11 12 13 14 15 11 C 0.000000 12 H 3.412217 0.000000 13 H 2.143331 2.458903 0.000000 14 H 1.089846 4.290771 2.458899 0.000000 15 H 1.088525 3.798500 3.084959 1.811926 0.000000 16 H 2.741244 1.811925 3.084960 3.798498 2.597557 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953354 1.218398 -0.254397 2 6 0 -1.431635 0.000049 0.261542 3 6 0 -0.953447 -1.218325 -0.254416 4 1 0 -1.313141 2.145430 0.191617 5 1 0 -1.823645 0.000055 1.279262 6 1 0 -1.313313 -2.145341 0.191568 7 1 0 -0.815889 -1.298718 -1.331217 8 1 0 -0.815813 1.298804 -1.331199 9 6 0 0.953351 -1.218399 0.254412 10 6 0 1.431638 -0.000057 -0.261533 11 6 0 0.953445 1.218332 0.254393 12 1 0 1.313149 -2.145438 -0.191579 13 1 0 1.823679 -0.000081 -1.279240 14 1 0 1.313304 2.145333 -0.191627 15 1 0 0.815903 1.298762 1.331194 16 1 0 0.815780 -1.298795 1.331212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152686 4.0593232 2.4558649 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5237293731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980303 A.U. after 11 cycles Convg = 0.1509D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211584 -0.000179968 -0.000077264 2 6 -0.000261587 -0.000000384 0.000009809 3 6 0.000210769 0.000180172 -0.000076571 4 1 0.000012674 0.000023093 0.000017948 5 1 0.000078946 -0.000000046 0.000041912 6 1 0.000013216 -0.000023136 0.000017341 7 1 -0.000016194 0.000007978 -0.000022996 8 1 -0.000016144 -0.000007991 -0.000022842 9 6 -0.000210145 0.000178989 0.000076092 10 6 0.000261812 0.000000632 -0.000009818 11 6 -0.000212116 -0.000179136 0.000076262 12 1 -0.000012878 -0.000023236 -0.000017430 13 1 -0.000079616 0.000000019 -0.000040998 14 1 -0.000012502 0.000023092 -0.000017898 15 1 0.000016036 -0.000007808 0.000023166 16 1 0.000016144 0.000007730 0.000023288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261812 RMS 0.000101181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163605 RMS 0.000035910 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01878 0.00403 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01657 0.01741 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02433 Eigenvalues --- 0.04110 0.05684 0.06669 0.07334 0.07730 Eigenvalues --- 0.08704 0.08812 0.09124 0.09288 0.11253 Eigenvalues --- 0.11454 0.11947 0.13884 0.28105 0.28262 Eigenvalues --- 0.30281 0.30961 0.31393 0.32043 0.32918 Eigenvalues --- 0.35651 0.37403 0.37702 0.38018 0.42263 Eigenvalues --- 0.49319 0.51595 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R5 R15 1 -0.36239 0.36235 0.22697 0.22693 -0.22693 R12 R16 R13 R17 R6 1 -0.22688 -0.13825 -0.13819 0.13807 0.13800 RFO step: Lambda0=1.052459855D-11 Lambda=-5.62647149D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139123 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R2 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R3 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R4 3.72940 -0.00004 0.00000 -0.01134 -0.01134 3.71805 R5 4.62921 -0.00003 0.00000 -0.00844 -0.00844 4.62077 R6 4.49216 -0.00002 0.00000 -0.00677 -0.00677 4.48539 R7 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R8 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R9 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R10 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R11 3.72941 -0.00004 0.00000 -0.01136 -0.01136 3.71805 R12 4.62923 -0.00003 0.00000 -0.00847 -0.00847 4.62076 R13 4.49217 -0.00002 0.00000 -0.00678 -0.00678 4.48538 R14 4.62920 -0.00003 0.00000 -0.00843 -0.00843 4.62076 R15 4.62923 -0.00003 0.00000 -0.00846 -0.00846 4.62076 R16 4.49218 -0.00002 0.00000 -0.00679 -0.00679 4.48538 R17 4.49216 -0.00002 0.00000 -0.00678 -0.00678 4.48538 R18 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R19 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R20 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R21 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R22 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R23 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R24 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 A1 2.06498 0.00001 0.00000 -0.00106 -0.00107 2.06391 A2 2.05975 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A3 1.80687 0.00000 0.00000 0.00190 0.00190 1.80878 A4 2.25602 0.00000 0.00000 0.00266 0.00267 2.25869 A5 1.60849 0.00001 0.00000 0.00195 0.00195 1.61044 A6 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A7 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A8 1.51474 0.00000 0.00000 0.00017 0.00017 1.51492 A9 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A10 2.16916 0.00001 0.00000 0.00244 0.00244 2.17160 A11 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A12 2.09430 0.00004 0.00000 -0.00075 -0.00076 2.09354 A13 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A14 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05313 A15 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A16 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A17 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A18 2.25601 0.00000 0.00000 0.00268 0.00268 2.25869 A19 1.60847 0.00001 0.00000 0.00197 0.00198 1.61044 A20 1.96461 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A21 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A22 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A23 1.45101 0.00001 0.00000 0.00091 0.00091 1.45192 A24 2.16916 0.00001 0.00000 0.00244 0.00244 2.17160 A25 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A26 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A27 0.76907 0.00000 0.00000 0.00108 0.00108 0.77014 A28 2.25601 0.00000 0.00000 0.00267 0.00268 2.25869 A29 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A30 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A31 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A32 1.51477 0.00000 0.00000 0.00014 0.00014 1.51492 A33 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A34 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A35 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A36 1.96461 -0.00002 0.00000 -0.00121 -0.00121 1.96340 A37 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A38 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A39 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A40 1.80688 0.00000 0.00000 0.00190 0.00190 1.80878 A41 0.76907 0.00000 0.00000 0.00107 0.00107 0.77015 A42 2.25602 0.00000 0.00000 0.00266 0.00266 2.25869 A43 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A44 1.45098 0.00001 0.00000 0.00094 0.00094 1.45192 A45 1.60849 0.00001 0.00000 0.00194 0.00195 1.61044 A46 1.51475 0.00000 0.00000 0.00016 0.00016 1.51492 A47 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A48 2.06498 0.00001 0.00000 -0.00106 -0.00106 2.06391 A49 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A50 1.96461 -0.00002 0.00000 -0.00121 -0.00122 1.96340 D1 -3.10062 0.00000 0.00000 0.00134 0.00134 -3.09928 D2 -0.39096 -0.00003 0.00000 -0.00388 -0.00388 -0.39484 D3 0.71652 0.00003 0.00000 0.00659 0.00659 0.72311 D4 -2.85701 0.00000 0.00000 0.00138 0.00138 -2.85563 D5 -1.14108 0.00001 0.00000 0.00344 0.00344 -1.13764 D6 1.56858 -0.00001 0.00000 -0.00177 -0.00177 1.56681 D7 -1.11731 0.00003 0.00000 0.00401 0.00401 -1.11331 D8 1.59235 0.00000 0.00000 -0.00121 -0.00121 1.59114 D9 -1.57320 0.00001 0.00000 0.00257 0.00256 -1.57064 D10 1.13646 -0.00002 0.00000 -0.00265 -0.00265 1.13381 D11 0.94378 -0.00004 0.00000 -0.00092 -0.00092 0.94285 D12 3.10064 0.00000 0.00000 -0.00136 -0.00136 3.09928 D13 -0.71649 -0.00003 0.00000 -0.00662 -0.00662 -0.72311 D14 1.14109 -0.00001 0.00000 -0.00346 -0.00346 1.13764 D15 1.11735 -0.00003 0.00000 -0.00404 -0.00404 1.11331 D16 1.57321 -0.00001 0.00000 -0.00257 -0.00257 1.57064 D17 0.39098 0.00003 0.00000 0.00386 0.00386 0.39484 D18 2.85703 0.00000 0.00000 -0.00140 -0.00140 2.85563 D19 -1.56857 0.00001 0.00000 0.00176 0.00176 -1.56681 D20 -1.59231 0.00000 0.00000 0.00117 0.00117 -1.59114 D21 -1.13645 0.00002 0.00000 0.00265 0.00265 -1.13380 D22 -0.94381 0.00004 0.00000 0.00096 0.00096 -0.94285 D23 1.14108 -0.00001 0.00000 -0.00344 -0.00344 1.13764 D24 -1.56860 0.00001 0.00000 0.00179 0.00179 -1.56681 D25 1.11733 -0.00003 0.00000 -0.00403 -0.00403 1.11330 D26 -1.59234 0.00000 0.00000 0.00121 0.00120 -1.59114 D27 1.57319 -0.00001 0.00000 -0.00255 -0.00255 1.57064 D28 -1.13649 0.00002 0.00000 0.00268 0.00268 -1.13381 D29 3.10063 0.00000 0.00000 -0.00134 -0.00134 3.09928 D30 0.39095 0.00003 0.00000 0.00389 0.00389 0.39484 D31 -0.71651 -0.00003 0.00000 -0.00660 -0.00660 -0.72311 D32 2.85700 0.00000 0.00000 -0.00137 -0.00137 2.85563 D33 -1.14106 0.00001 0.00000 0.00342 0.00342 -1.13764 D34 -1.11729 0.00003 0.00000 0.00398 0.00399 -1.11330 D35 -1.57318 0.00001 0.00000 0.00254 0.00254 -1.57064 D36 -3.10061 0.00000 0.00000 0.00133 0.00133 -3.09928 D37 0.71653 0.00003 0.00000 0.00658 0.00658 0.72311 D38 1.56862 -0.00001 0.00000 -0.00181 -0.00181 1.56681 D39 1.59238 0.00000 0.00000 -0.00125 -0.00124 1.59114 D40 1.13650 -0.00002 0.00000 -0.00269 -0.00269 1.13381 D41 -0.39093 -0.00003 0.00000 -0.00391 -0.00390 -0.39484 D42 -2.85698 0.00000 0.00000 0.00135 0.00135 -2.85563 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005547 0.001800 NO RMS Displacement 0.001391 0.001200 NO Predicted change in Energy=-2.813176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952677 -1.218355 0.246864 2 6 0 -1.429371 0.000414 -0.271215 3 6 0 -0.951940 1.218894 0.246865 4 1 0 -1.310765 -2.144880 -0.201654 5 1 0 -1.813277 0.000530 -1.291945 6 1 0 -1.309469 2.145636 -0.201651 7 1 0 -0.824141 1.300117 1.324868 8 1 0 -0.824925 -1.299656 1.324867 9 6 0 0.952624 1.218320 -0.246824 10 6 0 1.429318 -0.000449 0.271253 11 6 0 0.951887 -1.218930 -0.246826 12 1 0 1.310711 2.144845 0.201694 13 1 0 1.813225 -0.000565 1.291984 14 1 0 1.309416 -2.145671 0.201691 15 1 0 0.824088 -1.300153 -1.324829 16 1 0 0.824873 1.299623 -1.324828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407494 0.000000 3 C 2.437249 1.407494 0.000000 4 H 1.089882 2.149696 3.412462 0.000000 5 H 2.143420 1.090539 2.143420 2.458463 0.000000 6 H 3.412462 2.149695 1.089882 4.290516 2.458463 7 H 2.742502 2.145463 1.088587 3.799352 3.084644 8 H 1.088587 2.145464 2.742502 1.811273 3.084645 9 C 3.132297 2.675404 1.967509 4.054143 3.197733 10 C 2.675404 2.909703 2.675403 3.511449 3.599724 11 C 1.967510 2.675404 3.132296 2.445203 3.197733 12 H 4.054143 3.511449 2.445203 5.043467 4.072880 13 H 3.197733 3.599724 3.197733 4.072880 4.452888 14 H 2.445204 3.511449 4.054143 2.651045 4.072880 15 H 2.373564 2.807073 3.459783 2.555911 2.940843 16 H 3.459784 2.807073 2.373563 4.205599 2.940843 6 7 8 9 10 6 H 0.000000 7 H 1.811272 0.000000 8 H 3.799352 2.599773 0.000000 9 C 2.445203 2.373563 3.459783 0.000000 10 C 3.511449 2.807072 2.807072 1.407494 0.000000 11 C 4.054143 3.459783 2.373562 2.437250 1.407495 12 H 2.651044 2.555911 4.205597 1.089882 2.149696 13 H 4.072879 2.940843 2.940843 2.143419 1.090539 14 H 5.043467 4.205598 2.555911 3.412463 2.149696 15 H 4.205599 4.061892 3.120919 2.742503 2.145464 16 H 2.555911 3.120919 4.061892 1.088587 2.145464 11 12 13 14 15 11 C 0.000000 12 H 3.412463 0.000000 13 H 2.143420 2.458462 0.000000 14 H 1.089882 4.290516 2.458463 0.000000 15 H 1.088587 3.799354 3.084644 1.811273 0.000000 16 H 2.742504 1.811273 3.084644 3.799354 2.599776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950351 1.218620 -0.254202 2 6 0 -1.431399 -0.000008 0.260172 3 6 0 -0.950338 -1.218629 -0.254202 4 1 0 -1.311622 2.145251 0.191534 5 1 0 -1.823189 -0.000009 1.277903 6 1 0 -1.311600 -2.145265 0.191534 7 1 0 -0.814230 -1.299891 -1.331185 8 1 0 -0.814243 1.299883 -1.331185 9 6 0 0.950351 -1.218620 0.254202 10 6 0 1.431399 0.000007 -0.260171 11 6 0 0.950338 1.218630 0.254202 12 1 0 1.311622 -2.145251 -0.191535 13 1 0 1.823189 0.000009 -1.277902 14 1 0 1.311600 2.145265 -0.191535 15 1 0 0.814230 1.299892 1.331185 16 1 0 0.814243 -1.299884 1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148376 4.0709613 2.4592881 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289464209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 7 cycles Convg = 0.9434D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000688 -0.000029192 0.000011391 2 6 -0.000012346 -0.000000290 -0.000037461 3 6 0.000000451 0.000029318 0.000011634 4 1 0.000001133 0.000005090 -0.000000341 5 1 0.000004338 0.000000049 0.000008149 6 1 0.000001184 -0.000005020 -0.000000407 7 1 -0.000004262 -0.000000013 -0.000003701 8 1 -0.000004387 0.000000046 -0.000003640 9 6 -0.000000744 0.000029328 -0.000011546 10 6 0.000012377 -0.000000315 0.000037300 11 6 -0.000000472 -0.000028982 -0.000011547 12 1 -0.000001113 -0.000005098 0.000000353 13 1 -0.000004304 -0.000000007 -0.000008002 14 1 -0.000001187 0.000005123 0.000000363 15 1 0.000004289 0.000000042 0.000003760 16 1 0.000004357 -0.000000077 0.000003695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037461 RMS 0.000012460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027028 RMS 0.000005383 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01878 0.00414 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01657 0.01741 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02432 Eigenvalues --- 0.04110 0.05682 0.06668 0.07333 0.07728 Eigenvalues --- 0.08702 0.08811 0.09122 0.09287 0.11251 Eigenvalues --- 0.11447 0.11940 0.13882 0.28104 0.28261 Eigenvalues --- 0.30280 0.30956 0.31392 0.32042 0.32917 Eigenvalues --- 0.35648 0.37401 0.37702 0.38014 0.42262 Eigenvalues --- 0.49319 0.51610 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R5 R15 1 -0.36250 0.36245 0.22693 0.22689 -0.22689 R12 R16 R13 R17 R6 1 -0.22685 -0.13833 -0.13826 0.13815 0.13807 RFO step: Lambda0=1.332441102D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R2 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R3 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R7 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R8 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R9 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R10 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R11 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R12 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R13 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R14 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R15 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R16 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R17 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R19 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R20 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R21 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R22 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A4 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A5 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A6 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A7 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A8 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A9 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A10 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A13 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A24 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A29 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A30 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A31 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A32 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A33 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A34 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A35 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A36 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A37 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A38 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A39 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A47 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D2 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D3 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D4 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D5 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D6 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D7 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D8 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D9 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D10 1.13381 0.00000 0.00000 0.00009 0.00009 1.13389 D11 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D12 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D13 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D14 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D15 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D16 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D17 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D18 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D19 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D20 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D21 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D22 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D23 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D24 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D25 1.11330 0.00000 0.00000 0.00006 0.00006 1.11336 D26 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D27 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D28 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D29 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D30 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D31 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D32 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D35 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D36 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D37 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D38 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D39 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D40 1.13381 0.00000 0.00000 0.00009 0.00009 1.13389 D41 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D42 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-4.848272D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,14) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0899 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0886 -DE/DX = 0.0 ! ! R11 R(3,9) 1.9675 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4452 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3736 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,9) 2.4452 -DE/DX = 0.0 ! ! R16 R(7,9) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,16) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,11) 1.4075 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0905 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0899 -DE/DX = 0.0 ! ! R24 R(11,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,11) 103.6353 -DE/DX = 0.0 ! ! A4 A(2,1,14) 129.4132 -DE/DX = 0.0 ! ! A5 A(2,1,15) 92.2714 -DE/DX = 0.0 ! ! A6 A(4,1,8) 112.4945 -DE/DX = 0.0 ! ! A7 A(4,1,14) 88.5075 -DE/DX = 0.0 ! ! A8 A(4,1,15) 86.7983 -DE/DX = 0.0 ! ! A9 A(8,1,14) 83.1889 -DE/DX = 0.0 ! ! A10 A(8,1,15) 124.4236 -DE/DX = 0.0 ! ! A11 A(14,1,15) 44.126 -DE/DX = 0.0 ! ! A12 A(1,2,3) 119.951 -DE/DX = 0.0 ! ! A13 A(1,2,5) 117.6354 -DE/DX = 0.0 ! ! A14 A(3,2,5) 117.6354 -DE/DX = 0.0 ! ! A15 A(2,3,6) 118.2534 -DE/DX = 0.0 ! ! A16 A(2,3,7) 117.9644 -DE/DX = 0.0 ! ! A17 A(2,3,9) 103.6353 -DE/DX = 0.0 ! ! A18 A(2,3,12) 129.4133 -DE/DX = 0.0 ! ! A19 A(2,3,16) 92.2715 -DE/DX = 0.0 ! ! A20 A(6,3,7) 112.4944 -DE/DX = 0.0 ! ! A21 A(6,3,12) 88.5075 -DE/DX = 0.0 ! ! A22 A(6,3,16) 86.7983 -DE/DX = 0.0 ! ! A23 A(7,3,12) 83.189 -DE/DX = 0.0 ! ! A24 A(7,3,16) 124.4237 -DE/DX = 0.0 ! ! A25 A(12,3,16) 44.1261 -DE/DX = 0.0 ! ! A26 A(3,9,10) 103.6352 -DE/DX = 0.0 ! ! A27 A(6,9,7) 44.126 -DE/DX = 0.0 ! ! A28 A(6,9,10) 129.4132 -DE/DX = 0.0 ! ! A29 A(6,9,12) 88.5075 -DE/DX = 0.0 ! ! A30 A(6,9,16) 83.1889 -DE/DX = 0.0 ! ! A31 A(7,9,10) 92.2714 -DE/DX = 0.0 ! ! A32 A(7,9,12) 86.7983 -DE/DX = 0.0 ! ! A33 A(7,9,16) 124.4236 -DE/DX = 0.0 ! ! A34 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A35 A(10,9,16) 117.9645 -DE/DX = 0.0 ! ! A36 A(12,9,16) 112.4944 -DE/DX = 0.0 ! ! A37 A(9,10,11) 119.951 -DE/DX = 0.0 ! ! A38 A(9,10,13) 117.6354 -DE/DX = 0.0 ! ! A39 A(11,10,13) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,11,10) 103.6353 -DE/DX = 0.0 ! ! A41 A(4,11,8) 44.1261 -DE/DX = 0.0 ! ! A42 A(4,11,10) 129.4132 -DE/DX = 0.0 ! ! A43 A(4,11,14) 88.5075 -DE/DX = 0.0 ! ! A44 A(4,11,15) 83.189 -DE/DX = 0.0 ! ! A45 A(8,11,10) 92.2714 -DE/DX = 0.0 ! ! A46 A(8,11,14) 86.7983 -DE/DX = 0.0 ! ! A47 A(8,11,15) 124.4237 -DE/DX = 0.0 ! ! A48 A(10,11,14) 118.2534 -DE/DX = 0.0 ! ! A49 A(10,11,15) 117.9644 -DE/DX = 0.0 ! ! A50 A(14,11,15) 112.4944 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.5758 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -22.6226 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 41.431 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -163.6157 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -65.1818 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) 89.7715 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.7877 -DE/DX = 0.0 ! ! D8 D(14,1,2,5) 91.1656 -DE/DX = 0.0 ! ! D9 D(15,1,2,3) -89.991 -DE/DX = 0.0 ! ! D10 D(15,1,2,5) 64.9623 -DE/DX = 0.0 ! ! D11 D(2,1,11,10) 54.0215 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 177.5759 -DE/DX = 0.0 ! ! D13 D(1,2,3,7) -41.4311 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 65.1818 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) 63.7877 -DE/DX = 0.0 ! ! D16 D(1,2,3,16) 89.991 -DE/DX = 0.0 ! ! D17 D(5,2,3,6) 22.6227 -DE/DX = 0.0 ! ! D18 D(5,2,3,7) 163.6156 -DE/DX = 0.0 ! ! D19 D(5,2,3,9) -89.7715 -DE/DX = 0.0 ! ! D20 D(5,2,3,12) -91.1655 -DE/DX = 0.0 ! ! D21 D(5,2,3,16) -64.9622 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) -54.0215 -DE/DX = 0.0 ! ! D23 D(3,9,10,11) 65.1817 -DE/DX = 0.0 ! ! D24 D(3,9,10,13) -89.7715 -DE/DX = 0.0 ! ! D25 D(6,9,10,11) 63.7877 -DE/DX = 0.0 ! ! D26 D(6,9,10,13) -91.1656 -DE/DX = 0.0 ! ! D27 D(7,9,10,11) 89.9909 -DE/DX = 0.0 ! ! D28 D(7,9,10,13) -64.9623 -DE/DX = 0.0 ! ! D29 D(12,9,10,11) 177.5758 -DE/DX = 0.0 ! ! D30 D(12,9,10,13) 22.6225 -DE/DX = 0.0 ! ! D31 D(16,9,10,11) -41.4311 -DE/DX = 0.0 ! ! D32 D(16,9,10,13) 163.6156 -DE/DX = 0.0 ! ! D33 D(9,10,11,1) -65.1817 -DE/DX = 0.0 ! ! D34 D(9,10,11,4) -63.7877 -DE/DX = 0.0 ! ! D35 D(9,10,11,8) -89.991 -DE/DX = 0.0 ! ! D36 D(9,10,11,14) -177.5759 -DE/DX = 0.0 ! ! D37 D(9,10,11,15) 41.4312 -DE/DX = 0.0 ! ! D38 D(13,10,11,1) 89.7715 -DE/DX = 0.0 ! ! D39 D(13,10,11,4) 91.1656 -DE/DX = 0.0 ! ! D40 D(13,10,11,8) 64.9623 -DE/DX = 0.0 ! ! D41 D(13,10,11,14) -22.6226 -DE/DX = 0.0 ! ! D42 D(13,10,11,15) -163.6156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952677 -1.218355 0.246864 2 6 0 -1.429371 0.000414 -0.271215 3 6 0 -0.951940 1.218894 0.246865 4 1 0 -1.310765 -2.144880 -0.201654 5 1 0 -1.813277 0.000530 -1.291945 6 1 0 -1.309469 2.145636 -0.201651 7 1 0 -0.824141 1.300117 1.324868 8 1 0 -0.824925 -1.299656 1.324867 9 6 0 0.952624 1.218320 -0.246824 10 6 0 1.429318 -0.000449 0.271253 11 6 0 0.951887 -1.218930 -0.246826 12 1 0 1.310711 2.144845 0.201694 13 1 0 1.813225 -0.000565 1.291984 14 1 0 1.309416 -2.145671 0.201691 15 1 0 0.824088 -1.300153 -1.324829 16 1 0 0.824873 1.299623 -1.324828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407494 0.000000 3 C 2.437249 1.407494 0.000000 4 H 1.089882 2.149696 3.412462 0.000000 5 H 2.143420 1.090539 2.143420 2.458463 0.000000 6 H 3.412462 2.149695 1.089882 4.290516 2.458463 7 H 2.742502 2.145463 1.088587 3.799352 3.084644 8 H 1.088587 2.145464 2.742502 1.811273 3.084645 9 C 3.132297 2.675404 1.967509 4.054143 3.197733 10 C 2.675404 2.909703 2.675403 3.511449 3.599724 11 C 1.967510 2.675404 3.132296 2.445203 3.197733 12 H 4.054143 3.511449 2.445203 5.043467 4.072880 13 H 3.197733 3.599724 3.197733 4.072880 4.452888 14 H 2.445204 3.511449 4.054143 2.651045 4.072880 15 H 2.373564 2.807073 3.459783 2.555911 2.940843 16 H 3.459784 2.807073 2.373563 4.205599 2.940843 6 7 8 9 10 6 H 0.000000 7 H 1.811272 0.000000 8 H 3.799352 2.599773 0.000000 9 C 2.445203 2.373563 3.459783 0.000000 10 C 3.511449 2.807072 2.807072 1.407494 0.000000 11 C 4.054143 3.459783 2.373562 2.437250 1.407495 12 H 2.651044 2.555911 4.205597 1.089882 2.149696 13 H 4.072879 2.940843 2.940843 2.143419 1.090539 14 H 5.043467 4.205598 2.555911 3.412463 2.149696 15 H 4.205599 4.061892 3.120919 2.742503 2.145464 16 H 2.555911 3.120919 4.061892 1.088587 2.145464 11 12 13 14 15 11 C 0.000000 12 H 3.412463 0.000000 13 H 2.143420 2.458462 0.000000 14 H 1.089882 4.290516 2.458463 0.000000 15 H 1.088587 3.799354 3.084644 1.811273 0.000000 16 H 2.742504 1.811273 3.084644 3.799354 2.599776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950351 1.218620 -0.254202 2 6 0 -1.431399 -0.000008 0.260172 3 6 0 -0.950338 -1.218629 -0.254202 4 1 0 -1.311622 2.145251 0.191534 5 1 0 -1.823189 -0.000009 1.277903 6 1 0 -1.311600 -2.145265 0.191534 7 1 0 -0.814230 -1.299891 -1.331185 8 1 0 -0.814243 1.299883 -1.331185 9 6 0 0.950351 -1.218620 0.254202 10 6 0 1.431399 0.000007 -0.260171 11 6 0 0.950338 1.218630 0.254202 12 1 0 1.311622 -2.145251 -0.191535 13 1 0 1.823189 0.000009 -1.277902 14 1 0 1.311600 2.145265 -0.191535 15 1 0 0.814230 1.299892 1.331185 16 1 0 0.814243 -1.299884 1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148376 4.0709613 2.4592881 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.552864 -0.047611 0.359563 -0.053272 0.005478 2 C 0.552864 4.831600 0.552864 -0.028095 0.377857 -0.028095 3 C -0.047611 0.552864 5.092116 0.005478 -0.053272 0.359563 4 H 0.359563 -0.028095 0.005478 0.577365 -0.007270 -0.000204 5 H -0.053272 0.377857 -0.053272 -0.007270 0.616933 -0.007270 6 H 0.005478 -0.028095 0.359563 -0.000204 -0.007270 0.577365 7 H -0.008052 -0.033089 0.375396 -0.000122 0.005619 -0.041723 8 H 0.375396 -0.033089 -0.008052 -0.041723 0.005619 -0.000122 9 C -0.021659 -0.040064 0.148789 0.000565 -0.001121 -0.009393 10 C -0.040064 -0.055275 -0.040064 0.002173 -0.000547 0.002173 11 C 0.148789 -0.040064 -0.021659 -0.009393 -0.001121 0.000565 12 H 0.000565 0.002173 -0.009393 -0.000002 -0.000048 -0.000789 13 H -0.001121 -0.000547 -0.001121 -0.000048 0.000027 -0.000048 14 H -0.009393 0.002173 0.000565 -0.000789 -0.000048 -0.000002 15 H -0.023418 -0.007663 -0.000150 -0.002091 0.001524 -0.000044 16 H -0.000150 -0.007663 -0.023418 -0.000044 0.001524 -0.002091 7 8 9 10 11 12 1 C -0.008052 0.375396 -0.021659 -0.040064 0.148789 0.000565 2 C -0.033089 -0.033089 -0.040064 -0.055275 -0.040064 0.002173 3 C 0.375396 -0.008052 0.148789 -0.040064 -0.021659 -0.009393 4 H -0.000122 -0.041723 0.000565 0.002173 -0.009393 -0.000002 5 H 0.005619 0.005619 -0.001121 -0.000547 -0.001121 -0.000048 6 H -0.041723 -0.000122 -0.009393 0.002173 0.000565 -0.000789 7 H 0.575623 0.004809 -0.023418 -0.007663 -0.000150 -0.002091 8 H 0.004809 0.575623 -0.000150 -0.007663 -0.023418 -0.000044 9 C -0.023418 -0.000150 5.092115 0.552864 -0.047611 0.359563 10 C -0.007663 -0.007663 0.552864 4.831601 0.552864 -0.028095 11 C -0.000150 -0.023418 -0.047611 0.552864 5.092115 0.005478 12 H -0.002091 -0.000044 0.359563 -0.028095 0.005478 0.577365 13 H 0.001524 0.001524 -0.053272 0.377857 -0.053272 -0.007270 14 H -0.000044 -0.002091 0.005478 -0.028095 0.359563 -0.000204 15 H 0.000066 0.002412 -0.008052 -0.033089 0.375396 -0.000122 16 H 0.002412 0.000066 0.375396 -0.033089 -0.008052 -0.041723 13 14 15 16 1 C -0.001121 -0.009393 -0.023418 -0.000150 2 C -0.000547 0.002173 -0.007663 -0.007663 3 C -0.001121 0.000565 -0.000150 -0.023418 4 H -0.000048 -0.000789 -0.002091 -0.000044 5 H 0.000027 -0.000048 0.001524 0.001524 6 H -0.000048 -0.000002 -0.000044 -0.002091 7 H 0.001524 -0.000044 0.000066 0.002412 8 H 0.001524 -0.002091 0.002412 0.000066 9 C -0.053272 0.005478 -0.008052 0.375396 10 C 0.377857 -0.028095 -0.033089 -0.033089 11 C -0.053272 0.359563 0.375396 -0.008052 12 H -0.007270 -0.000204 -0.000122 -0.041723 13 H 0.616933 -0.007270 0.005619 0.005619 14 H -0.007270 0.577365 -0.041723 -0.000122 15 H 0.005619 -0.041723 0.575623 0.004809 16 H 0.005619 -0.000122 0.004809 0.575623 Mulliken atomic charges: 1 1 C -0.330028 2 C -0.045886 3 C -0.330029 4 H 0.144637 5 H 0.114867 6 H 0.144637 7 H 0.150902 8 H 0.150902 9 C -0.330029 10 C -0.045887 11 C -0.330028 12 H 0.144637 13 H 0.114867 14 H 0.144637 15 H 0.150902 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 2 C 0.068981 3 C -0.034491 9 C -0.034490 10 C 0.068980 11 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0109 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= -0.0002 XXXZ= -10.2052 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4066 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= -3.3161 ZZXY= 0.0000 N-N= 2.306289464209D+02 E-N=-1.003393086830D+03 KE= 2.321957726894D+02 1|1|UNPC-CHWS-LAP69|FTS|RB3LYP|6-31G(d)|C6H10|MTS110|01-Nov-2012|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity||MS_cha ir_ts_DFT_OPT_FREQ||0,1|C,-0.9526767673,-1.218354543,0.2468636743|C,-1 .4293706954,0.0004144468,-0.2712146388|C,-0.9519402042,1.2188943939,0. 2468646625|H,-1.3107646276,-2.1448795126,-0.2016539633|H,-1.8132774842 ,0.0005304042,-1.2919454749|H,-1.3094693545,2.1456358477,-0.2016513567 |H,-0.8241414146,1.3001171679,1.3248683589|H,-0.8249254328,-1.29965609 94,1.3248669289|C,0.9526236997,1.2183201796,-0.2468244496|C,1.42931776 7,-0.0004489095,0.2712532007|C,0.9518874439,-1.2189297019,-0.246825734 3|H,1.3107112709,2.1448449297,0.2016940179|H,1.8132248874,-0.000565211 3,1.2919837294|H,1.3094164798,-2.1456708596,0.2016912477|H,0.824088485 ,-1.3001533529,-1.3248293929|H,0.8248729469,1.2996228204,-1.32482781|| Version=EM64W-G09RevC.01|State=1-A|HF=-234.556983|RMSD=9.434e-009|RMSF =1.246e-005|Dipole=-0.0000015,-0.0000012,-0.0000001|Quadrupole=-3.2153 165,1.9223141,1.2930025,0.0015504,1.2072829,-0.0003642|PG=C01 [X(C6H10 )]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 8 minutes 29.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 13:25:39 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Repeats\MS_CHAIR_TS_DFT_OPT_FREQ.chk ------------------------ MS_chair_ts_DFT_OPT_FREQ ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9526767673,-1.218354543,0.2468636743 C,0,-1.4293706954,0.0004144468,-0.2712146388 C,0,-0.9519402042,1.2188943939,0.2468646625 H,0,-1.3107646276,-2.1448795126,-0.2016539633 H,0,-1.8132774842,0.0005304042,-1.2919454749 H,0,-1.3094693545,2.1456358477,-0.2016513567 H,0,-0.8241414146,1.3001171679,1.3248683589 H,0,-0.8249254328,-1.2996560994,1.3248669289 C,0,0.9526236997,1.2183201796,-0.2468244496 C,0,1.429317767,-0.0004489095,0.2712532007 C,0,0.9518874439,-1.2189297019,-0.2468257343 H,0,1.3107112709,2.1448449297,0.2016940179 H,0,1.8132248874,-0.0005652113,1.2919837294 H,0,1.3094164798,-2.1456708596,0.2016912477 H,0,0.824088485,-1.3001533529,-1.3248293929 H,0,0.8248729469,1.2996228204,-1.32482781 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.4452 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3736 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4075 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.9675 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4452 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3736 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(6,9) 2.4452 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.3736 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4075 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(9,16) 1.0886 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.4075 calculate D2E/DX2 analytically ! ! R22 R(10,13) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(11,15) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2534 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 103.6353 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 129.4132 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 92.2714 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 112.4945 calculate D2E/DX2 analytically ! ! A7 A(4,1,14) 88.5075 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 86.7983 calculate D2E/DX2 analytically ! ! A9 A(8,1,14) 83.1889 calculate D2E/DX2 analytically ! ! A10 A(8,1,15) 124.4236 calculate D2E/DX2 analytically ! ! A11 A(14,1,15) 44.126 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 119.951 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 117.6354 calculate D2E/DX2 analytically ! ! A14 A(3,2,5) 117.6354 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 118.2534 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 117.9644 calculate D2E/DX2 analytically ! ! A17 A(2,3,9) 103.6353 calculate D2E/DX2 analytically ! ! A18 A(2,3,12) 129.4133 calculate D2E/DX2 analytically ! ! A19 A(2,3,16) 92.2715 calculate D2E/DX2 analytically ! ! A20 A(6,3,7) 112.4944 calculate D2E/DX2 analytically ! ! A21 A(6,3,12) 88.5075 calculate D2E/DX2 analytically ! ! A22 A(6,3,16) 86.7983 calculate D2E/DX2 analytically ! ! A23 A(7,3,12) 83.189 calculate D2E/DX2 analytically ! ! A24 A(7,3,16) 124.4237 calculate D2E/DX2 analytically ! ! A25 A(12,3,16) 44.1261 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 103.6352 calculate D2E/DX2 analytically ! ! A27 A(6,9,7) 44.126 calculate D2E/DX2 analytically ! ! A28 A(6,9,10) 129.4132 calculate D2E/DX2 analytically ! ! A29 A(6,9,12) 88.5075 calculate D2E/DX2 analytically ! ! A30 A(6,9,16) 83.1889 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 92.2714 calculate D2E/DX2 analytically ! ! A32 A(7,9,12) 86.7983 calculate D2E/DX2 analytically ! ! A33 A(7,9,16) 124.4236 calculate D2E/DX2 analytically ! ! A34 A(10,9,12) 118.2534 calculate D2E/DX2 analytically ! ! A35 A(10,9,16) 117.9645 calculate D2E/DX2 analytically ! ! A36 A(12,9,16) 112.4944 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 119.951 calculate D2E/DX2 analytically ! ! A38 A(9,10,13) 117.6354 calculate D2E/DX2 analytically ! ! A39 A(11,10,13) 117.6354 calculate D2E/DX2 analytically ! ! A40 A(1,11,10) 103.6353 calculate D2E/DX2 analytically ! ! A41 A(4,11,8) 44.1261 calculate D2E/DX2 analytically ! ! A42 A(4,11,10) 129.4132 calculate D2E/DX2 analytically ! ! A43 A(4,11,14) 88.5075 calculate D2E/DX2 analytically ! ! A44 A(4,11,15) 83.189 calculate D2E/DX2 analytically ! ! A45 A(8,11,10) 92.2714 calculate D2E/DX2 analytically ! ! A46 A(8,11,14) 86.7983 calculate D2E/DX2 analytically ! ! A47 A(8,11,15) 124.4237 calculate D2E/DX2 analytically ! ! A48 A(10,11,14) 118.2534 calculate D2E/DX2 analytically ! ! A49 A(10,11,15) 117.9644 calculate D2E/DX2 analytically ! ! A50 A(14,11,15) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -177.5758 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -22.6226 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 41.431 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) -163.6157 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -65.1818 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) 89.7715 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -63.7877 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,5) 91.1656 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,3) -89.991 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,5) 64.9623 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,10) 54.0215 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 177.5759 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,7) -41.4311 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 65.1818 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,12) 63.7877 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,16) 89.991 calculate D2E/DX2 analytically ! ! D17 D(5,2,3,6) 22.6227 calculate D2E/DX2 analytically ! ! D18 D(5,2,3,7) 163.6156 calculate D2E/DX2 analytically ! ! D19 D(5,2,3,9) -89.7715 calculate D2E/DX2 analytically ! ! D20 D(5,2,3,12) -91.1655 calculate D2E/DX2 analytically ! ! D21 D(5,2,3,16) -64.9622 calculate D2E/DX2 analytically ! ! D22 D(2,3,9,10) -54.0215 calculate D2E/DX2 analytically ! ! D23 D(3,9,10,11) 65.1817 calculate D2E/DX2 analytically ! ! D24 D(3,9,10,13) -89.7715 calculate D2E/DX2 analytically ! ! D25 D(6,9,10,11) 63.7877 calculate D2E/DX2 analytically ! ! D26 D(6,9,10,13) -91.1656 calculate D2E/DX2 analytically ! ! D27 D(7,9,10,11) 89.9909 calculate D2E/DX2 analytically ! ! D28 D(7,9,10,13) -64.9623 calculate D2E/DX2 analytically ! ! D29 D(12,9,10,11) 177.5758 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,13) 22.6225 calculate D2E/DX2 analytically ! ! D31 D(16,9,10,11) -41.4311 calculate D2E/DX2 analytically ! ! D32 D(16,9,10,13) 163.6156 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,1) -65.1817 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,4) -63.7877 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,8) -89.991 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,14) -177.5759 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,15) 41.4312 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,1) 89.7715 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,4) 91.1656 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,8) 64.9623 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,14) -22.6226 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,15) -163.6156 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952677 -1.218355 0.246864 2 6 0 -1.429371 0.000414 -0.271215 3 6 0 -0.951940 1.218894 0.246865 4 1 0 -1.310765 -2.144880 -0.201654 5 1 0 -1.813277 0.000530 -1.291945 6 1 0 -1.309469 2.145636 -0.201651 7 1 0 -0.824141 1.300117 1.324868 8 1 0 -0.824925 -1.299656 1.324867 9 6 0 0.952624 1.218320 -0.246824 10 6 0 1.429318 -0.000449 0.271253 11 6 0 0.951887 -1.218930 -0.246826 12 1 0 1.310711 2.144845 0.201694 13 1 0 1.813225 -0.000565 1.291984 14 1 0 1.309416 -2.145671 0.201691 15 1 0 0.824088 -1.300153 -1.324829 16 1 0 0.824873 1.299623 -1.324828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407494 0.000000 3 C 2.437249 1.407494 0.000000 4 H 1.089882 2.149696 3.412462 0.000000 5 H 2.143420 1.090539 2.143420 2.458463 0.000000 6 H 3.412462 2.149695 1.089882 4.290516 2.458463 7 H 2.742502 2.145463 1.088587 3.799352 3.084644 8 H 1.088587 2.145464 2.742502 1.811273 3.084645 9 C 3.132297 2.675404 1.967509 4.054143 3.197733 10 C 2.675404 2.909703 2.675403 3.511449 3.599724 11 C 1.967510 2.675404 3.132296 2.445203 3.197733 12 H 4.054143 3.511449 2.445203 5.043467 4.072880 13 H 3.197733 3.599724 3.197733 4.072880 4.452888 14 H 2.445204 3.511449 4.054143 2.651045 4.072880 15 H 2.373564 2.807073 3.459783 2.555911 2.940843 16 H 3.459784 2.807073 2.373563 4.205599 2.940843 6 7 8 9 10 6 H 0.000000 7 H 1.811272 0.000000 8 H 3.799352 2.599773 0.000000 9 C 2.445203 2.373563 3.459783 0.000000 10 C 3.511449 2.807072 2.807072 1.407494 0.000000 11 C 4.054143 3.459783 2.373562 2.437250 1.407495 12 H 2.651044 2.555911 4.205597 1.089882 2.149696 13 H 4.072879 2.940843 2.940843 2.143419 1.090539 14 H 5.043467 4.205598 2.555911 3.412463 2.149696 15 H 4.205599 4.061892 3.120919 2.742503 2.145464 16 H 2.555911 3.120919 4.061892 1.088587 2.145464 11 12 13 14 15 11 C 0.000000 12 H 3.412463 0.000000 13 H 2.143420 2.458462 0.000000 14 H 1.089882 4.290516 2.458463 0.000000 15 H 1.088587 3.799354 3.084644 1.811273 0.000000 16 H 2.742504 1.811273 3.084644 3.799354 2.599776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950351 1.218620 -0.254202 2 6 0 -1.431399 -0.000008 0.260172 3 6 0 -0.950338 -1.218629 -0.254202 4 1 0 -1.311622 2.145251 0.191534 5 1 0 -1.823189 -0.000009 1.277903 6 1 0 -1.311600 -2.145265 0.191534 7 1 0 -0.814230 -1.299891 -1.331185 8 1 0 -0.814243 1.299883 -1.331185 9 6 0 0.950351 -1.218620 0.254202 10 6 0 1.431399 0.000007 -0.260171 11 6 0 0.950338 1.218630 0.254202 12 1 0 1.311622 -2.145251 -0.191535 13 1 0 1.823189 0.000009 -1.277902 14 1 0 1.311600 2.145265 -0.191535 15 1 0 0.814230 1.299892 1.331185 16 1 0 0.814243 -1.299884 1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148376 4.0709613 2.4592881 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289464209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Repeats\MS_CHAIR_TS_DFT_OPT_FREQ.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.9509D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.02D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.552864 -0.047611 0.359563 -0.053272 0.005478 2 C 0.552864 4.831601 0.552864 -0.028095 0.377857 -0.028095 3 C -0.047611 0.552864 5.092114 0.005478 -0.053272 0.359563 4 H 0.359563 -0.028095 0.005478 0.577365 -0.007270 -0.000204 5 H -0.053272 0.377857 -0.053272 -0.007270 0.616932 -0.007270 6 H 0.005478 -0.028095 0.359563 -0.000204 -0.007270 0.577365 7 H -0.008052 -0.033089 0.375396 -0.000122 0.005619 -0.041723 8 H 0.375396 -0.033089 -0.008052 -0.041723 0.005619 -0.000122 9 C -0.021659 -0.040064 0.148789 0.000565 -0.001121 -0.009393 10 C -0.040064 -0.055275 -0.040064 0.002173 -0.000547 0.002173 11 C 0.148789 -0.040064 -0.021659 -0.009393 -0.001121 0.000565 12 H 0.000565 0.002173 -0.009393 -0.000002 -0.000048 -0.000789 13 H -0.001121 -0.000547 -0.001121 -0.000048 0.000027 -0.000048 14 H -0.009393 0.002173 0.000565 -0.000789 -0.000048 -0.000002 15 H -0.023418 -0.007663 -0.000150 -0.002091 0.001524 -0.000044 16 H -0.000150 -0.007663 -0.023418 -0.000044 0.001524 -0.002091 7 8 9 10 11 12 1 C -0.008052 0.375396 -0.021659 -0.040064 0.148789 0.000565 2 C -0.033089 -0.033089 -0.040064 -0.055275 -0.040064 0.002173 3 C 0.375396 -0.008052 0.148789 -0.040064 -0.021659 -0.009393 4 H -0.000122 -0.041723 0.000565 0.002173 -0.009393 -0.000002 5 H 0.005619 0.005619 -0.001121 -0.000547 -0.001121 -0.000048 6 H -0.041723 -0.000122 -0.009393 0.002173 0.000565 -0.000789 7 H 0.575623 0.004809 -0.023418 -0.007663 -0.000150 -0.002091 8 H 0.004809 0.575623 -0.000150 -0.007663 -0.023418 -0.000044 9 C -0.023418 -0.000150 5.092114 0.552865 -0.047611 0.359563 10 C -0.007663 -0.007663 0.552865 4.831599 0.552864 -0.028095 11 C -0.000150 -0.023418 -0.047611 0.552864 5.092116 0.005478 12 H -0.002091 -0.000044 0.359563 -0.028095 0.005478 0.577365 13 H 0.001524 0.001524 -0.053272 0.377857 -0.053272 -0.007270 14 H -0.000044 -0.002091 0.005478 -0.028095 0.359563 -0.000204 15 H 0.000066 0.002412 -0.008052 -0.033089 0.375396 -0.000122 16 H 0.002412 0.000066 0.375396 -0.033089 -0.008052 -0.041723 13 14 15 16 1 C -0.001121 -0.009393 -0.023418 -0.000150 2 C -0.000547 0.002173 -0.007663 -0.007663 3 C -0.001121 0.000565 -0.000150 -0.023418 4 H -0.000048 -0.000789 -0.002091 -0.000044 5 H 0.000027 -0.000048 0.001524 0.001524 6 H -0.000048 -0.000002 -0.000044 -0.002091 7 H 0.001524 -0.000044 0.000066 0.002412 8 H 0.001524 -0.002091 0.002412 0.000066 9 C -0.053272 0.005478 -0.008052 0.375396 10 C 0.377857 -0.028095 -0.033089 -0.033089 11 C -0.053272 0.359563 0.375396 -0.008052 12 H -0.007270 -0.000204 -0.000122 -0.041723 13 H 0.616933 -0.007270 0.005619 0.005619 14 H -0.007270 0.577365 -0.041723 -0.000122 15 H 0.005619 -0.041723 0.575623 0.004809 16 H 0.005619 -0.000122 0.004809 0.575623 Mulliken atomic charges: 1 1 C -0.330029 2 C -0.045887 3 C -0.330028 4 H 0.144637 5 H 0.114867 6 H 0.144637 7 H 0.150902 8 H 0.150902 9 C -0.330028 10 C -0.045886 11 C -0.330029 12 H 0.144637 13 H 0.114867 14 H 0.144637 15 H 0.150902 16 H 0.150901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 2 C 0.068980 3 C -0.034490 9 C -0.034490 10 C 0.068981 11 C -0.034491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126314 2 C -0.199730 3 C 0.126315 4 H -0.001759 5 H 0.009252 6 H -0.001759 7 H -0.029317 8 H -0.029317 9 C 0.126315 10 C -0.199727 11 C 0.126314 12 H -0.001760 13 H 0.009252 14 H -0.001759 15 H -0.029317 16 H -0.029317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095238 2 C -0.190477 3 C 0.095239 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095238 10 C -0.190476 11 C 0.095237 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0109 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= -0.0002 XXXZ= -10.2052 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= -3.3161 ZZXY= 0.0000 N-N= 2.306289464209D+02 E-N=-1.003393087614D+03 KE= 2.321957729914D+02 Exact polarizability: 72.864 0.000 75.898 -6.017 0.000 53.231 Approx polarizability: 136.614 0.000 119.563 -14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5343 -0.0004 -0.0003 0.0004 21.8435 27.2470 Low frequencies --- 39.6920 194.4982 267.9714 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.5343 194.4982 267.9383 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 3 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 4 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 5 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 6 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 7 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 8 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 9 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 10 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 11 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 12 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 13 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 15 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 16 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 4 5 6 A A A Frequencies -- 375.6132 387.7327 439.3667 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 -0.01 0.09 0.06 2 6 0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 -0.11 3 6 -0.04 0.06 -0.06 0.19 0.17 0.04 -0.01 -0.09 0.06 4 1 0.03 0.02 -0.18 -0.14 0.14 0.06 -0.07 -0.03 0.27 5 1 0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 -0.16 6 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 -0.07 0.03 0.27 7 1 -0.16 0.26 -0.09 0.26 0.24 0.05 -0.03 -0.34 0.08 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 -0.03 0.34 0.08 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 0.01 -0.09 -0.06 10 6 0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 0.11 11 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 0.01 0.09 -0.06 12 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 0.07 0.03 -0.27 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 0.16 14 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 0.07 -0.03 -0.27 15 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 0.03 0.34 -0.08 16 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 486.9922 518.3561 780.3206 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 2 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 3 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 4 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 5 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 6 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 7 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 10 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 11 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 12 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 14 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 15 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 16 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 10 11 12 A A A Frequencies -- 791.4995 828.5263 882.7248 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4222 0.0000 30.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 2 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 3 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 4 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 5 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 6 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 7 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 8 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 10 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 12 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 13 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 14 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 15 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 16 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.5651 988.7929 990.0070 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1095 0.0000 18.9011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 0.03 0.10 0.03 0.01 -0.04 -0.03 2 6 0.00 0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 3 6 0.01 0.00 -0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 4 1 0.20 0.19 -0.16 -0.25 0.14 -0.27 0.20 -0.07 0.18 5 1 0.00 -0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.14 6 1 -0.20 0.19 0.16 -0.25 -0.14 -0.27 0.20 0.07 0.18 7 1 -0.20 -0.29 -0.08 -0.06 0.10 -0.01 -0.25 -0.07 -0.05 8 1 0.20 -0.29 0.08 -0.06 -0.10 -0.01 -0.25 0.07 -0.05 9 6 -0.01 0.00 0.07 -0.03 -0.10 -0.03 0.01 -0.04 -0.03 10 6 0.00 0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 11 6 0.01 0.00 -0.07 -0.03 0.10 -0.03 0.01 0.04 -0.03 12 1 0.20 0.19 -0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 13 1 0.00 -0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 14 1 -0.20 0.19 0.16 0.25 0.14 0.27 0.20 0.07 0.18 15 1 -0.20 -0.29 -0.08 0.06 -0.10 0.01 -0.25 -0.07 -0.05 16 1 0.20 -0.29 0.08 0.06 0.10 0.01 -0.25 0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1496 1036.7500 1053.4069 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 3 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 4 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 5 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 6 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 7 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 0.19 0.01 0.02 8 1 0.24 0.23 0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 9 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 11 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 12 1 0.26 0.16 -0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 13 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 14 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 15 1 0.24 -0.23 0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 16 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0578 1127.1802 1127.5267 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 3 6 0.01 0.01 0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 4 1 0.20 0.09 -0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 5 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 6 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 7 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 8 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 0.43 -0.02 0.12 9 6 -0.01 0.01 -0.02 0.06 0.02 0.02 0.03 0.03 -0.05 10 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 11 6 0.01 0.01 0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 12 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 13 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 14 1 -0.20 0.09 0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 15 1 0.41 -0.12 0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 16 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8374 1260.0165 1271.6604 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3186 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 3 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 4 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 5 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 6 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 7 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 8 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 11 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 12 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 13 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 14 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 15 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 16 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.1188 1301.6562 1439.5473 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 -0.05 -0.04 0.07 0.02 -0.01 -0.02 2 6 0.00 0.06 0.00 0.08 0.00 -0.15 0.00 0.13 0.00 3 6 0.03 -0.04 -0.05 -0.05 0.04 0.07 -0.02 -0.01 0.02 4 1 0.05 -0.02 0.05 0.22 0.06 0.04 -0.10 -0.20 0.24 5 1 0.00 0.62 0.00 0.05 0.00 -0.17 0.00 -0.46 0.00 6 1 -0.05 -0.02 -0.05 0.22 -0.06 0.04 0.10 -0.20 -0.24 7 1 0.09 -0.20 -0.04 -0.09 0.38 0.05 -0.03 -0.17 0.02 8 1 -0.09 -0.20 0.04 -0.09 -0.38 0.05 0.03 -0.17 -0.02 9 6 0.03 0.04 -0.05 -0.05 -0.04 0.07 0.02 -0.01 -0.02 10 6 0.00 -0.06 0.00 0.08 0.00 -0.15 0.00 0.13 0.00 11 6 -0.03 0.04 0.05 -0.05 0.04 0.07 -0.02 -0.01 0.02 12 1 -0.05 0.02 -0.05 0.22 0.06 0.04 -0.10 -0.20 0.24 13 1 0.00 -0.62 0.00 0.05 0.00 -0.17 0.00 -0.46 0.00 14 1 0.05 0.02 0.05 0.22 -0.06 0.04 0.10 -0.20 -0.24 15 1 -0.09 0.20 0.04 -0.09 0.38 0.05 -0.03 -0.17 0.02 16 1 0.09 0.20 -0.04 -0.09 -0.38 0.05 0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5585 1549.5188 1550.5103 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 2 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 3 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 4 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 5 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 6 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 7 1 0.10 0.27 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 8 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 9 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 10 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 11 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 12 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 13 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 14 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 15 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 16 1 0.10 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.0674 1609.5405 3127.8829 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3048 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 2 6 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 6 0.01 0.08 0.03 -0.03 0.13 0.03 0.00 0.03 0.02 4 1 0.01 -0.07 0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 5 1 0.00 0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 6 1 -0.01 -0.07 -0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 7 1 -0.11 -0.33 0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 8 1 0.11 -0.33 -0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 9 6 -0.01 0.08 -0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 10 6 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 6 0.01 0.08 0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 12 1 0.01 -0.07 0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 13 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 14 1 -0.01 -0.07 -0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 15 1 -0.11 -0.33 0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 16 1 0.11 -0.33 -0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 34 35 36 A A A Frequencies -- 3128.9173 3132.0876 3132.6188 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2920 52.7873 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 2 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 3 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 4 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 5 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 6 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 7 1 -0.05 0.01 0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 8 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 9 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 11 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 12 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 13 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 14 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 15 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 16 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 37 38 39 A A A Frequencies -- 3143.6714 3144.9523 3196.4094 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8234 0.0000 11.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.30 0.14 5 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 6 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.30 -0.14 7 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.34 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.30 0.14 13 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 14 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.30 -0.14 15 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.34 16 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.34 40 41 42 A A A Frequencies -- 3199.7252 3200.5406 3202.7665 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 4 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 0.11 -0.28 -0.13 5 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 6 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 0.11 0.28 -0.13 7 1 -0.05 0.03 0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 8 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 12 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 0.11 -0.28 -0.13 13 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 14 1 0.11 0.30 -0.14 0.11 0.29 -0.14 0.11 0.28 -0.13 15 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 0.05 -0.03 -0.35 16 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73558 443.32065 733.84700 X 0.99990 0.00000 -0.01409 Y 0.00000 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14039 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.43 1621.76 1622.26 1670.18 1812.88 1829.63 1866.26 1872.79 2071.18 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.13 4523.04 4524.88 4598.91 4603.69 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882895D-52 -52.054091 -119.858974 Total V=0 0.193281D+14 13.286189 30.592581 Vib (Bot) 0.234001D-64 -64.630783 -148.817877 Vib (Bot) 1 0.102731D+01 0.011701 0.026941 Vib (Bot) 2 0.722047D+00 -0.141435 -0.325665 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728086 Vib (Bot) 4 0.463778D+00 -0.333690 -0.768349 Vib (Bot) 5 0.393653D+00 -0.404886 -0.932284 Vib (Bot) 6 0.341362D+00 -0.466785 -1.074812 Vib (Bot) 7 0.311865D+00 -0.506034 -1.165186 Vib (V=0) 0.512268D+01 0.709497 1.633678 Vib (V=0) 1 0.164252D+01 0.215512 0.496234 Vib (V=0) 2 0.137827D+01 0.139333 0.320826 Vib (V=0) 3 0.119507D+01 0.077395 0.178208 Vib (V=0) 4 0.118198D+01 0.072608 0.167187 Vib (V=0) 5 0.113637D+01 0.055519 0.127836 Vib (V=0) 6 0.110542D+01 0.043526 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110895 11.768270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000798 -0.000029331 0.000011424 2 6 -0.000012493 -0.000000129 -0.000037463 3 6 0.000000566 0.000029422 0.000011682 4 1 0.000001110 0.000005049 -0.000000369 5 1 0.000004316 0.000000024 0.000008096 6 1 0.000001188 -0.000005062 -0.000000405 7 1 -0.000004284 -0.000000034 -0.000003730 8 1 -0.000004393 0.000000047 -0.000003614 9 6 -0.000000643 0.000029216 -0.000011501 10 6 0.000012230 -0.000000147 0.000037291 11 6 -0.000000371 -0.000028907 -0.000011488 12 1 -0.000001139 -0.000005151 0.000000319 13 1 -0.000004315 -0.000000033 -0.000008044 14 1 -0.000001185 0.000005092 0.000000359 15 1 0.000004266 0.000000024 0.000003727 16 1 0.000004350 -0.000000080 0.000003717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037463 RMS 0.000012462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027073 RMS 0.000005384 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R11 R4 R15 R12 R5 1 -0.36277 0.36277 -0.23093 -0.23093 0.23093 R14 R16 R6 R13 R17 1 0.23093 -0.13742 0.13742 -0.13742 0.13742 Angle between quadratic step and forces= 75.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R2 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R3 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R7 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R8 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R9 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R10 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R11 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R12 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R13 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R14 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R15 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R16 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R17 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R18 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R19 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R20 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R21 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R22 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A4 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A5 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A6 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A7 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A8 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A9 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A10 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A13 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A14 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45193 A24 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A29 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A30 1.45192 0.00000 0.00000 0.00000 0.00000 1.45193 A31 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A32 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A33 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A34 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A35 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A36 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A37 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A38 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A39 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D2 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D3 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D4 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D5 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D6 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D7 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D8 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D9 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D10 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D11 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D12 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D13 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D14 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D15 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D16 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D17 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D18 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D19 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D20 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D21 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D22 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D23 1.13764 0.00000 0.00000 0.00007 0.00007 1.13770 D24 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D25 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D26 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D27 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D28 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D29 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D30 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39475 D31 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D32 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D35 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D36 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D37 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D38 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D39 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D40 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D41 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D42 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.302780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,14) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0899 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0886 -DE/DX = 0.0 ! ! R11 R(3,9) 1.9675 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4452 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3736 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,9) 2.4452 -DE/DX = 0.0 ! ! R16 R(7,9) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,16) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,11) 1.4075 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0905 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0899 -DE/DX = 0.0 ! ! R24 R(11,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,11) 103.6353 -DE/DX = 0.0 ! ! A4 A(2,1,14) 129.4132 -DE/DX = 0.0 ! ! A5 A(2,1,15) 92.2714 -DE/DX = 0.0 ! ! A6 A(4,1,8) 112.4945 -DE/DX = 0.0 ! ! A7 A(4,1,14) 88.5075 -DE/DX = 0.0 ! ! A8 A(4,1,15) 86.7983 -DE/DX = 0.0 ! ! A9 A(8,1,14) 83.1889 -DE/DX = 0.0 ! ! A10 A(8,1,15) 124.4236 -DE/DX = 0.0 ! ! A11 A(14,1,15) 44.126 -DE/DX = 0.0 ! ! A12 A(1,2,3) 119.951 -DE/DX = 0.0 ! ! A13 A(1,2,5) 117.6354 -DE/DX = 0.0 ! ! A14 A(3,2,5) 117.6354 -DE/DX = 0.0 ! ! A15 A(2,3,6) 118.2534 -DE/DX = 0.0 ! ! A16 A(2,3,7) 117.9644 -DE/DX = 0.0 ! ! A17 A(2,3,9) 103.6353 -DE/DX = 0.0 ! ! A18 A(2,3,12) 129.4133 -DE/DX = 0.0 ! ! A19 A(2,3,16) 92.2715 -DE/DX = 0.0 ! ! A20 A(6,3,7) 112.4944 -DE/DX = 0.0 ! ! A21 A(6,3,12) 88.5075 -DE/DX = 0.0 ! ! A22 A(6,3,16) 86.7983 -DE/DX = 0.0 ! ! A23 A(7,3,12) 83.189 -DE/DX = 0.0 ! ! A24 A(7,3,16) 124.4237 -DE/DX = 0.0 ! ! A25 A(12,3,16) 44.1261 -DE/DX = 0.0 ! ! A26 A(3,9,10) 103.6352 -DE/DX = 0.0 ! ! A27 A(6,9,7) 44.126 -DE/DX = 0.0 ! ! A28 A(6,9,10) 129.4132 -DE/DX = 0.0 ! ! A29 A(6,9,12) 88.5075 -DE/DX = 0.0 ! ! A30 A(6,9,16) 83.1889 -DE/DX = 0.0 ! ! A31 A(7,9,10) 92.2714 -DE/DX = 0.0 ! ! A32 A(7,9,12) 86.7983 -DE/DX = 0.0 ! ! A33 A(7,9,16) 124.4236 -DE/DX = 0.0 ! ! A34 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A35 A(10,9,16) 117.9645 -DE/DX = 0.0 ! ! A36 A(12,9,16) 112.4944 -DE/DX = 0.0 ! ! A37 A(9,10,11) 119.951 -DE/DX = 0.0 ! ! A38 A(9,10,13) 117.6354 -DE/DX = 0.0 ! ! A39 A(11,10,13) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,11,10) 103.6353 -DE/DX = 0.0 ! ! A41 A(4,11,8) 44.1261 -DE/DX = 0.0 ! ! A42 A(4,11,10) 129.4132 -DE/DX = 0.0 ! ! A43 A(4,11,14) 88.5075 -DE/DX = 0.0 ! ! A44 A(4,11,15) 83.189 -DE/DX = 0.0 ! ! A45 A(8,11,10) 92.2714 -DE/DX = 0.0 ! ! A46 A(8,11,14) 86.7983 -DE/DX = 0.0 ! ! A47 A(8,11,15) 124.4237 -DE/DX = 0.0 ! ! A48 A(10,11,14) 118.2534 -DE/DX = 0.0 ! ! A49 A(10,11,15) 117.9644 -DE/DX = 0.0 ! ! A50 A(14,11,15) 112.4944 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.5758 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -22.6226 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 41.431 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -163.6157 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -65.1818 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) 89.7715 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.7877 -DE/DX = 0.0 ! ! D8 D(14,1,2,5) 91.1656 -DE/DX = 0.0 ! ! D9 D(15,1,2,3) -89.991 -DE/DX = 0.0 ! ! D10 D(15,1,2,5) 64.9623 -DE/DX = 0.0 ! ! D11 D(2,1,11,10) 54.0215 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 177.5759 -DE/DX = 0.0 ! ! D13 D(1,2,3,7) -41.4311 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 65.1818 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) 63.7877 -DE/DX = 0.0 ! ! D16 D(1,2,3,16) 89.991 -DE/DX = 0.0 ! ! D17 D(5,2,3,6) 22.6227 -DE/DX = 0.0 ! ! D18 D(5,2,3,7) 163.6156 -DE/DX = 0.0 ! ! D19 D(5,2,3,9) -89.7715 -DE/DX = 0.0 ! ! D20 D(5,2,3,12) -91.1655 -DE/DX = 0.0 ! ! D21 D(5,2,3,16) -64.9622 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) -54.0215 -DE/DX = 0.0 ! ! D23 D(3,9,10,11) 65.1817 -DE/DX = 0.0 ! ! D24 D(3,9,10,13) -89.7715 -DE/DX = 0.0 ! ! D25 D(6,9,10,11) 63.7877 -DE/DX = 0.0 ! ! D26 D(6,9,10,13) -91.1656 -DE/DX = 0.0 ! ! D27 D(7,9,10,11) 89.9909 -DE/DX = 0.0 ! ! D28 D(7,9,10,13) -64.9623 -DE/DX = 0.0 ! ! D29 D(12,9,10,11) 177.5758 -DE/DX = 0.0 ! ! D30 D(12,9,10,13) 22.6225 -DE/DX = 0.0 ! ! D31 D(16,9,10,11) -41.4311 -DE/DX = 0.0 ! ! D32 D(16,9,10,13) 163.6156 -DE/DX = 0.0 ! ! D33 D(9,10,11,1) -65.1817 -DE/DX = 0.0 ! ! D34 D(9,10,11,4) -63.7877 -DE/DX = 0.0 ! ! D35 D(9,10,11,8) -89.991 -DE/DX = 0.0 ! ! D36 D(9,10,11,14) -177.5759 -DE/DX = 0.0 ! ! D37 D(9,10,11,15) 41.4312 -DE/DX = 0.0 ! ! D38 D(13,10,11,1) 89.7715 -DE/DX = 0.0 ! ! D39 D(13,10,11,4) 91.1656 -DE/DX = 0.0 ! ! D40 D(13,10,11,8) 64.9623 -DE/DX = 0.0 ! ! D41 D(13,10,11,14) -22.6226 -DE/DX = 0.0 ! ! D42 D(13,10,11,15) -163.6156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP69|Freq|RB3LYP|6-31G(d)|C6H10|MTS110|01-Nov-2012|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||M S_chair_ts_DFT_OPT_FREQ||0,1|C,-0.9526767673,-1.218354543,0.2468636743 |C,-1.4293706954,0.0004144468,-0.2712146388|C,-0.9519402042,1.21889439 39,0.2468646625|H,-1.3107646276,-2.1448795126,-0.2016539633|H,-1.81327 74842,0.0005304042,-1.2919454749|H,-1.3094693545,2.1456358477,-0.20165 13567|H,-0.8241414146,1.3001171679,1.3248683589|H,-0.8249254328,-1.299 6560994,1.3248669289|C,0.9526236997,1.2183201796,-0.2468244496|C,1.429 317767,-0.0004489095,0.2712532007|C,0.9518874439,-1.2189297019,-0.2468 257343|H,1.3107112709,2.1448449297,0.2016940179|H,1.8132248874,-0.0005 652113,1.2919837294|H,1.3094164798,-2.1456708596,0.2016912477|H,0.8240 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 13:31:57 2012.